#------------------------------------------------------------------------------
#$Date: 2017-01-10 08:54:36 +0200 (Tue, 10 Jan 2017) $
#$Revision: 190330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/45/4024529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4024529
loop_
_publ_author_name
'Andreas A. Grauer'
'Chiara Cabrele'
'Manfred Zabel'
'Burkhard König'
_publ_section_title
;
Stable Right- and Left-Handed Peptide Helices containing
Cα-Tetrasubstituted α-Amino Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3718
_journal_page_last               3726
_journal_paper_doi               10.1021/jo900222g
_journal_volume                  74
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C54 H69 Br3 N6 O12'
_chemical_formula_sum            'C108 H138 Br6 N12 O24'
_chemical_formula_weight         1233.86
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sep 30 09:36:52 2008'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 104.3050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.51660(10)
_cell_length_b                   28.6529(2)
_cell_length_c                   15.38410(10)
_cell_measurement_reflns_used    32078
_cell_measurement_temperature    123
_cell_measurement_theta_max      66.4963
_cell_measurement_theta_min      2.9557
_cell_volume                     6200.50(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega  -63.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   30.0000    0.0000    0.0000 51

  2 omega  -13.00   39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000  180.0000    0.0000    0.0000 52

  3 omega  -14.00   39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000  270.0000    0.0000    0.0000 53

  4 omega  -16.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137   45.0000  300.0000    0.0000    0.0000 51

  5 omega   28.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137 -117.0000   72.0000    0.0000    0.0000 36

  6 omega   20.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137 -161.0000  228.0000    0.0000    0.0000 38

  7 omega  -41.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  117.0000  107.0000    0.0000    0.0000 26

  8 omega  -61.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000  330.0000    0.0000    0.0000 50

  9 omega -115.00  -62.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000   30.0000    0.0000    0.0000 53

 10 omega  -62.00   -1.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000  180.0000    0.0000    0.0000 61

 11 omega -163.00 -114.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000 -161.0000  228.0000    0.0000    0.0000 49

 12 omega -115.00  -62.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000  210.0000    0.0000    0.0000 53

 13 omega -141.00  -89.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  161.0000   78.0000    0.0000    0.0000 52

 14 omega -160.00  -70.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000 -161.0000  101.0000    0.0000    0.0000 90

 15 omega -141.00  -89.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  161.0000  311.0000    0.0000    0.0000 52

 16 omega   60.00  118.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000   60.0000    0.0000    0.0000 58

 17 omega    5.00   64.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000    0.0000   30.0000    0.0000    0.0000 59

 18 omega   19.00  120.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  330.0000    0.0000    0.0000 101

 19 omega   94.00  127.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000    0.0000    0.0000    0.0000 33

 20 omega   20.00   70.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -161.0000   48.0000    0.0000    0.0000 50

 21 omega   60.00  109.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000   30.0000    0.0000    0.0000 49

 22 omega   15.00   72.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  180.0000    0.0000    0.0000 57

 23 omega  115.00  168.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000    0.0000    0.0000    0.0000 53

 24 omega   68.00  116.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  210.0000    0.0000    0.0000 48

 25 omega   96.00  125.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  161.0000  258.0000    0.0000    0.0000 29

 26 omega  115.00  154.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   60.0000    0.0000    0.0000 39

 27 omega  125.00  166.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  180.0000    0.0000    0.0000 41

 28 omega   68.00  117.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000   30.0000    0.0000    0.0000 49

 29 omega   60.00   86.00   1.0000    7.1000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -117.0000   20.0000    0.0000    0.0000 26

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52330
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.69
_diffrn_reflns_theta_max         66.69
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent, colourless'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.494
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.058(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         21037
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0866P)²+7.0558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                19220
_reflns_number_total             21037
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo900222g_si_004.cif
_cod_data_source_block           h184w
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C108 H138 B N12 O24 R6' to 'C108 H138 Br6 N12 O24'.

 Antanas Vaitkus,
 2017-01-10

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C108 H138 BR6 N12 O24'
_cod_database_code               4024529
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br Uani -0.19155(8) -0.03799(3) 0.33940(6) 1.000 0.0858(4) . .
Br2 Br Uani 0.49907(7) -0.12185(3) 0.28944(5) 1.000 0.0766(3) . .
Br3 Br Uani 0.08049(9) -0.25532(5) -0.41228(7) 1.000 0.1103(5) . .
O1 O Uani 0.1385(3) 0.10625(11) 0.2298(2) 1.000 0.0354(10) . .
O2 O Uani 0.1870(3) 0.03802(10) -0.0464(2) 1.000 0.0344(10) . .
O3 O Uani 0.1591(3) 0.11364(11) -0.0937(3) 1.000 0.0390(11) . .
O4 O Uani 0.0724(2) -0.02355(10) 0.1000(2) 1.000 0.0279(9) . .
O5 O Uani -0.0606(2) -0.09865(10) -0.0938(2) 1.000 0.0273(9) . .
O6 O Uani 0.2645(2) -0.10140(11) -0.1519(2) 1.000 0.0307(10) . .
O7 O Uani 0.1427(2) -0.17409(9) -0.0441(2) 1.000 0.0240(9) . .
O8 O Uani 0.0310(3) -0.22864(12) 0.1426(3) 1.000 0.0474(13) . .
O9 O Uani -0.2237(3) -0.25761(14) -0.1360(3) 1.000 0.0530(14) . .
O10 O Uani -0.0531(3) -0.31718(11) -0.0217(3) 1.000 0.0441(13) . .
O11 O Uani 0.1255(3) -0.38701(10) 0.0308(2) 1.000 0.0345(10) . .
O12 O Uani 0.1328(3) -0.32419(11) 0.1197(2) 1.000 0.0371(10) . .
N1 N Uani 0.1154(3) 0.09031(12) 0.0266(3) 1.000 0.0278(11) . .
N2 N Uani -0.0138(3) 0.01971(12) -0.0140(2) 1.000 0.0234(10) . .
N3 N Uani 0.0712(2) -0.05441(11) -0.0793(2) 1.000 0.0219(10) . .
N4 N Uani 0.1044(3) -0.12188(13) 0.0519(2) 1.000 0.0271(11) . .
N5 N Uani -0.0306(3) -0.19359(13) 0.0111(3) 1.000 0.0311(11) . .
N6 N Uani 0.0676(3) -0.27018(12) -0.0298(3) 1.000 0.0254(11) . .
C1 C Uani 0.0009(4) 0.05611(14) 0.2096(3) 1.000 0.0300(14) . .
C2 C Uani -0.0961(4) 0.05155(17) 0.1690(3) 1.000 0.0359(17) . .
C3 C Uani -0.1541(4) 0.0238(2) 0.2084(4) 1.000 0.0427(17) . .
C4 C Uani -0.1129(5) 0.0008(2) 0.2864(4) 1.000 0.052(2) . .
C5 C Uani -0.0198(6) 0.0045(2) 0.3279(4) 1.000 0.054(2) . .
C6 C Uani 0.0394(5) 0.03208(19) 0.2887(3) 1.000 0.0435(17) . .
C7 C Uani 0.0620(3) 0.08568(16) 0.1653(3) 1.000 0.0297(14) . .
C8 C Uani 0.2263(4) 0.09206(18) 0.2140(4) 1.000 0.0400(17) . .
C9 C Uani 0.2073(4) 0.04806(16) 0.1600(3) 1.000 0.0343(16) . .
C10 C Uani 0.1090(3) 0.05823(14) 0.0983(3) 1.000 0.0266(12) . .
C11 C Uani 0.1567(4) 0.07752(16) -0.0382(3) 1.000 0.0315(14) . .
C12 C Uani 0.2138(6) 0.11160(18) -0.1608(5) 1.000 0.055(2) . .
C13 C Uani 0.1773(8) 0.0760(2) -0.2301(5) 1.000 0.083(4) . .
C14 C Uani 0.3168(6) 0.1051(3) -0.1163(7) 1.000 0.083(4) . .
C15 C Uani 0.1980(6) 0.16173(19) -0.2019(5) 1.000 0.063(3) . .
C16 C Uani 0.0537(3) 0.01409(15) 0.0613(3) 1.000 0.0269(14) . .
C17 C Uani -0.0761(3) -0.01811(14) -0.0573(3) 1.000 0.0253(11) . .
C18 C Uani -0.1455(4) 0.00090(15) -0.1423(3) 1.000 0.0338(16) . .
C19 C Uani -0.0951(5) 0.0138(2) -0.2150(3) 1.000 0.0488(18) . .
C20 C Uani -0.2272(4) -0.03297(18) -0.1771(4) 1.000 0.0494(17) . .
C21 C Uani -0.0211(3) -0.06061(14) -0.0784(3) 1.000 0.0246(12) . .
C22 C Uani 0.1287(3) -0.09465(14) -0.0928(3) 1.000 0.0213(11) . .
C23 C Uani 0.1017(3) -0.11220(15) -0.1912(3) 1.000 0.0298(12) . .
C24 C Uani 0.1851(3) -0.09750(18) -0.2277(3) 1.000 0.0335(14) . .
C25 C Uani 0.2347(3) -0.07834(15) -0.0821(3) 1.000 0.0250(11) . .
C26 C Uani 0.3024(3) -0.08910(17) 0.0081(3) 1.000 0.0311(14) . .
C27 C Uani 0.3389(3) -0.13379(15) 0.0294(3) 1.000 0.0244(12) . .
C28 C Uani 0.3975(3) -0.14304(17) 0.1121(3) 1.000 0.0337(14) . .
C29 C Uani 0.4182(5) -0.1090(2) 0.1753(4) 1.000 0.0547(19) . .
C30 C Uani 0.3828(7) -0.0644(3) 0.1547(5) 1.000 0.089(3) . .
C31 C Uani 0.3258(6) -0.0544(2) 0.0701(5) 1.000 0.070(2) . .
C32 C Uani 0.1239(3) -0.13352(14) -0.0264(3) 1.000 0.0254(12) . .
C33 C Uani 0.1056(4) -0.15705(16) 0.1209(3) 1.000 0.0343(14) . .
C34 C Uani 0.0980(5) -0.13621(17) 0.2096(3) 1.000 0.0408(16) . .
C35 C Uani 0.0013(6) -0.11219(19) 0.2021(4) 1.000 0.055(2) . .
C36 C Uani 0.1821(6) -0.1034(2) 0.2479(4) 1.000 0.064(2) . .
C37 C Uani 0.0302(4) -0.19545(17) 0.0919(4) 1.000 0.0382(16) . .
C38 C Uani -0.0865(4) -0.23502(16) -0.0252(4) 1.000 0.0357(16) . .
C39 C Uani -0.1665(4) -0.2456(2) 0.0198(5) 1.000 0.053(2) . .
C40 C Uani -0.2458(4) -0.2670(2) -0.0547(5) 1.000 0.060(2) . .
C41 C Uani -0.1451(4) -0.22697(17) -0.1235(4) 1.000 0.0426(18) . .
C42 C Uani -0.0971(3) -0.23450(16) -0.1990(4) 1.000 0.0364(14) . .
C43 C Uani -0.0671(4) -0.19761(19) -0.2418(4) 1.000 0.0458(17) . .
C44 C Uani -0.0175(5) -0.2038(2) -0.3067(4) 1.000 0.059(2) . .
C45 C Uani 0.0018(5) -0.2471(3) -0.3290(4) 1.000 0.062(2) . .
C46 C Uani -0.0271(5) -0.2868(3) -0.2891(4) 1.000 0.058(2) . .
C47 C Uani -0.0795(4) -0.28006(19) -0.2266(4) 1.000 0.0497(19) . .
C48 C Uani -0.0215(4) -0.27711(15) -0.0227(3) 1.000 0.0314(16) . .
C49 C Uani 0.1269(3) -0.31048(13) -0.0347(3) 1.000 0.0245(11) . .
C50 C Uani 0.2274(3) -0.29732(15) -0.0406(3) 1.000 0.0287(12) . .
C51 C Uani 0.2816(4) -0.26722(16) 0.0376(3) 1.000 0.0345(14) . .
C52 C Uani 0.2258(4) -0.27339(17) -0.1294(4) 1.000 0.0379(16) . .
C53 C Uani 0.1272(3) -0.34473(15) 0.0417(3) 1.000 0.0279(12) . .
C54 C Uani 0.1228(5) -0.3540(2) 0.1928(4) 1.000 0.0509(19) . .
Br4 Br Uani -0.37630(9) -0.20597(4) -0.87779(8) 1.000 0.1160(5) . .
Br5 Br Uani -0.27594(5) -0.07450(2) 0.07535(4) 1.000 0.0521(2) . .
Br6 Br Uani -0.95907(4) -0.01257(2) -0.40300(4) 1.000 0.0508(2) . .
O13 O Uani -0.2648(3) -0.35197(16) -0.5205(3) 1.000 0.0527(14) . .
O14 O Uani -0.4777(3) -0.29429(11) -0.3336(2) 1.000 0.0415(13) . .
O15 O Uani -0.5364(4) -0.36801(12) -0.3474(4) 1.000 0.0672(18) . .
O16 O Uani -0.3908(2) -0.22827(10) -0.4771(2) 1.000 0.0273(9) . .
O17 O Uani -0.5944(2) -0.14525(11) -0.5042(2) 1.000 0.0313(10) . .
O18 O Uani -0.5815(2) -0.21834(10) -0.2176(2) 1.000 0.0294(9) . .
O19 O Uani -0.4770(2) -0.09176(10) -0.3000(2) 1.000 0.0291(10) . .
O20 O Uani -0.3227(2) -0.02400(11) -0.4196(3) 1.000 0.0376(10) . .
O21 O Uani -0.6302(3) 0.01049(16) -0.6393(3) 1.000 0.0589(14) . .
O22 O Uani -0.5135(3) 0.06463(11) -0.4576(3) 1.000 0.0433(13) . .
O23 O Uani -0.3492(3) 0.05922(12) -0.2627(3) 1.000 0.0432(11) . .
O24 O Uani -0.4458(3) 0.10027(13) -0.1993(3) 1.000 0.0528(14) . .
N7 N Uani -0.4459(3) -0.34498(13) -0.4360(3) 1.000 0.0333(13) . .
N8 N Uani -0.5300(3) -0.26540(12) -0.5301(3) 1.000 0.0267(11) . .
N9 N Uani -0.5507(3) -0.20249(12) -0.4001(2) 1.000 0.0234(10) . .
N10 N Uani -0.4039(3) -0.13917(12) -0.3792(2) 1.000 0.0237(10) . .
N11 N Uani -0.4648(3) -0.05780(12) -0.4766(3) 1.000 0.0267(11) . .
N12 N Uani -0.5067(3) 0.00608(12) -0.3573(3) 1.000 0.0318(11) . .
C55 C Uani -0.3622(3) -0.30188(15) -0.6299(3) 1.000 0.0292(14) . .
C56 C Uani -0.4349(5) -0.3059(3) -0.7068(4) 1.000 0.065(2) . .
C57 C Uani -0.4424(5) -0.2764(4) -0.7793(5) 1.000 0.082(3) . .
C58 C Uani -0.3735(6) -0.2449(3) -0.7750(5) 1.000 0.065(3) . .
C59 C Uani -0.3009(7) -0.2391(2) -0.7028(6) 1.000 0.075(3) . .
C60 C Uani -0.2932(5) -0.2686(2) -0.6275(4) 1.000 0.0536(19) . .
C61 C Uani -0.3589(3) -0.33451(14) -0.5525(3) 1.000 0.0282(14) . .
C62 C Uani -0.3860(4) -0.31192(15) -0.4682(3) 1.000 0.0303(14) . .
C63 C Uani -0.2890(4) -0.30731(17) -0.4025(4) 1.000 0.0373(16) . .
C64 C Uani -0.2349(4) -0.34813(19) -0.4266(4) 1.000 0.0438(17) . .
C65 C Uani -0.4864(5) -0.33252(16) -0.3685(4) 1.000 0.0421(18) . .
C66 C Uani -0.6035(7) -0.3598(2) -0.2883(6) 1.000 0.086(4) . .
C67 C Uani -0.6470(10) -0.4087(3) -0.2864(10) 1.000 0.144(7) . .
C68 C Uani -0.5448(10) -0.3455(3) -0.1962(7) 1.000 0.116(5) . .
C69 C Uani -0.6777(7) -0.3252(2) -0.3327(7) 1.000 0.087(4) . .
C70 C Uani -0.4356(3) -0.26524(15) -0.4920(3) 1.000 0.0266(12) . .
C71 C Uani -0.5791(3) -0.22215(15) -0.5616(3) 1.000 0.0276(12) . .
C72 C Uani -0.6811(4) -0.22803(19) -0.6150(4) 1.000 0.0431(17) . .
C73 C Uani -0.6864(5) -0.2504(2) -0.7073(4) 1.000 0.0544(19) . .
C74 C Uani -0.7435(4) -0.2526(2) -0.5622(5) 1.000 0.056(2) . .
C75 C Uani -0.5757(3) -0.18720(15) -0.4843(3) 1.000 0.0271(12) . .
C76 C Uani -0.5382(3) -0.16958(14) -0.3240(3) 1.000 0.0246(12) . .
C77 C Uani -0.6329(3) -0.15249(14) -0.3114(3) 1.000 0.0261(12) . .
C78 C Uani -0.6664(3) -0.19401(16) -0.2672(3) 1.000 0.0284(12) . .
C79 C Uani -0.4995(3) -0.19777(15) -0.2355(3) 1.000 0.0248(11) . .
C80 C Uani -0.4457(3) -0.16804(14) -0.1586(3) 1.000 0.0255(11) . .
C81 C Uani -0.4917(3) -0.14702(16) -0.0993(3) 1.000 0.0279(14) . .
C82 C Uani -0.4414(4) -0.11895(17) -0.0297(3) 1.000 0.0350(14) . .
C83 C Uani -0.3455(4) -0.11214(16) -0.0206(3) 1.000 0.0329(14) . .
C84 C Uani -0.2980(4) -0.13230(18) -0.0779(4) 1.000 0.0369(16) . .
C85 C Uani -0.3498(4) -0.16044(17) -0.1468(3) 1.000 0.0345(16) . .
C86 C Uani -0.4703(3) -0.12970(14) -0.3342(3) 1.000 0.0248(11) . .
C87 C Uani -0.3316(3) -0.10477(14) -0.3848(3) 1.000 0.0254(12) . .
C88 C Uani -0.2586(3) -0.12600(17) -0.4296(3) 1.000 0.0301(12) . .
C89 C Uani -0.1654(4) -0.0981(2) -0.4097(4) 1.000 0.0421(17) . .
C90 C Uani -0.2969(4) -0.13129(18) -0.5317(3) 1.000 0.0344(14) . .
C91 C Uani -0.3744(3) -0.05852(15) -0.4295(3) 1.000 0.0273(14) . .
C92 C Uani -0.5088(3) -0.01325(16) -0.5132(3) 1.000 0.0325(14) . .
C93 C Uani -0.4624(5) 0.0071(2) -0.5862(4) 1.000 0.0456(19) . .
C94 C Uani -0.5440(5) 0.0249(2) -0.6572(4) 1.000 0.0481(19) . .
C95 C Uani -0.6125(4) -0.02232(18) -0.5687(3) 1.000 0.0376(16) . .
C96 C Uani -0.6919(3) -0.01960(17) -0.5235(3) 1.000 0.0341(12) . .
C97 C Uani -0.7303(4) 0.02281(18) -0.5052(4) 1.000 0.0418(17) . .
C98 C Uani -0.8066(4) 0.02606(19) -0.4689(4) 1.000 0.0420(17) . .
C99 C Uani -0.8490(3) -0.01582(19) -0.4494(3) 1.000 0.0370(16) . .
C100 C Uani -0.8142(4) -0.05842(19) -0.4664(4) 1.000 0.0394(17) . .
C101 C Uani -0.7350(4) -0.06076(16) -0.5030(3) 1.000 0.0353(16) . .
C102 C Uani -0.5076(3) 0.02229(15) -0.4388(3) 1.000 0.0298(14) . .
C103 C Uani -0.5176(4) 0.03804(17) -0.2873(4) 1.000 0.0385(16) . .
C104 C Uani -0.5514(5) 0.01441(19) -0.2147(4) 1.000 0.0477(19) . .
C105 C Uani -0.4774(5) -0.0115(2) -0.1526(5) 1.000 0.057(2) . .
C106 C Uani -0.6404(4) -0.0150(2) -0.2501(5) 1.000 0.0500(19) . .
C107 C Uani -0.4256(4) 0.06630(16) -0.2509(4) 1.000 0.0374(16) . .
C108 C Uani -0.3649(5) 0.1290(3) -0.1540(6) 1.000 0.070(3) . .
H1N H Uiso 0.09160 0.11860 0.02590 1.000 0.0330 calc R
H2 H Uiso -0.12280 0.06740 0.11430 1.000 0.0430 calc R
H2N H Uiso -0.02140 0.04750 -0.03900 1.000 0.0280 calc R
H3 H Uiso -0.22020 0.02090 0.18170 1.000 0.0510 calc R
H3N H Uiso 0.09650 -0.02630 -0.07190 1.000 0.0260 calc R
H4N H Uiso 0.09070 -0.09270 0.06170 1.000 0.0320 calc R
H5 H Uiso 0.00560 -0.01130 0.38290 1.000 0.0650 calc R
H5N H Uiso -0.03710 -0.16760 -0.02020 1.000 0.0380 calc R
H6 H Uiso 0.10550 0.03430 0.31620 1.000 0.0520 calc R
H6N H Uiso 0.08980 -0.24170 -0.03140 1.000 0.0310 calc R
H7 H Uiso 0.02170 0.11130 0.13140 1.000 0.0350 calc R
H8A H Uiso 0.27360 0.08630 0.27150 1.000 0.0480 calc R
H8B H Uiso 0.25140 0.11650 0.18060 1.000 0.0480 calc R
H9A H Uiso 0.20580 0.02050 0.19850 1.000 0.0410 calc R
H9B H Uiso 0.25540 0.04300 0.12510 1.000 0.0410 calc R
H13A H Uiso 0.18440 0.04490 -0.20240 1.000 0.0990 calc R
H13B H Uiso 0.21340 0.07730 -0.27610 1.000 0.0990 calc R
H13C H Uiso 0.11000 0.08200 -0.25780 1.000 0.0990 calc R
H14A H Uiso 0.35400 0.10690 -0.16130 1.000 0.1000 calc R
H14B H Uiso 0.32620 0.07450 -0.08680 1.000 0.1000 calc R
H14C H Uiso 0.33760 0.12970 -0.07140 1.000 0.1000 calc R
H15A H Uiso 0.12990 0.16700 -0.22720 1.000 0.0760 calc R
H15B H Uiso 0.23180 0.16480 -0.24940 1.000 0.0760 calc R
H15C H Uiso 0.22230 0.18490 -0.15500 1.000 0.0760 calc R
H17 H Uiso -0.11450 -0.02850 -0.01500 1.000 0.0300 calc R
H18 H Uiso -0.17370 0.03020 -0.12490 1.000 0.0410 calc R
H19A H Uiso -0.06400 -0.01400 -0.23180 1.000 0.0590 calc R
H19B H Uiso -0.04730 0.03780 -0.19220 1.000 0.0590 calc R
H19C H Uiso -0.14170 0.02570 -0.26770 1.000 0.0590 calc R
H20A H Uiso -0.26210 -0.03780 -0.13090 1.000 0.0590 calc R
H20B H Uiso -0.20180 -0.06280 -0.19180 1.000 0.0590 calc R
H20C H Uiso -0.27020 -0.02000 -0.23110 1.000 0.0590 calc R
H23A H Uiso 0.09380 -0.14650 -0.19360 1.000 0.0350 calc R
H23B H Uiso 0.04200 -0.09750 -0.22540 1.000 0.0350 calc R
H24A H Uiso 0.19230 -0.11840 -0.27680 1.000 0.0400 calc R
H24B H Uiso 0.17730 -0.06500 -0.25030 1.000 0.0400 calc R
H25 H Uiso 0.23510 -0.04390 -0.09270 1.000 0.0300 calc R
H27 H Uiso 0.32300 -0.15810 -0.01380 1.000 0.0290 calc R
H28 H Uiso 0.42370 -0.17340 0.12530 1.000 0.0400 calc R
H30 H Uiso 0.39770 -0.04040 0.19870 1.000 0.1070 calc R
H31 H Uiso 0.30320 -0.02350 0.05560 1.000 0.0840 calc R
H33 H Uiso 0.16900 -0.17280 0.13240 1.000 0.0410 calc R
H34 H Uiso 0.10230 -0.16260 0.25290 1.000 0.0490 calc R
H35A H Uiso -0.04990 -0.13510 0.18330 1.000 0.0660 calc R
H35B H Uiso -0.00700 -0.08700 0.15770 1.000 0.0660 calc R
H35C H Uiso -0.00070 -0.09920 0.26050 1.000 0.0660 calc R
H36A H Uiso 0.18230 -0.07790 0.20550 1.000 0.0760 calc R
H36B H Uiso 0.24180 -0.12090 0.25760 1.000 0.0760 calc R
H36C H Uiso 0.17570 -0.09040 0.30510 1.000 0.0760 calc R
H39A H Uiso -0.18880 -0.21660 0.04330 1.000 0.0640 calc R
H39B H Uiso -0.14520 -0.26790 0.06990 1.000 0.0640 calc R
H40A H Uiso -0.30800 -0.25300 -0.05390 1.000 0.0720 calc R
H40B H Uiso -0.24940 -0.30110 -0.04580 1.000 0.0720 calc R
H41 H Uiso -0.17000 -0.19430 -0.12800 1.000 0.0510 calc R
H43 H Uiso -0.08100 -0.16680 -0.22620 1.000 0.0550 calc R
H44 H Uiso 0.00260 -0.17770 -0.33520 1.000 0.0710 calc R
H46 H Uiso -0.01110 -0.31730 -0.30460 1.000 0.0700 calc R
H47 H Uiso -0.10410 -0.30630 -0.20190 1.000 0.0600 calc R
H49 H Uiso 0.09650 -0.32710 -0.09170 1.000 0.0300 calc R
H50 H Uiso 0.26380 -0.32700 -0.03910 1.000 0.0350 calc R
H51A H Uiso 0.28730 -0.28410 0.09410 1.000 0.0410 calc R
H51B H Uiso 0.24710 -0.23800 0.03910 1.000 0.0410 calc R
H51C H Uiso 0.34520 -0.26030 0.02980 1.000 0.0410 calc R
H52A H Uiso 0.18750 -0.24490 -0.13480 1.000 0.0460 calc R
H52B H Uiso 0.19800 -0.29450 -0.17910 1.000 0.0460 calc R
H52C H Uiso 0.29090 -0.26540 -0.13150 1.000 0.0460 calc R
H54A H Uiso 0.17340 -0.37750 0.20450 1.000 0.0610 calc R
H54B H Uiso 0.06080 -0.36960 0.17660 1.000 0.0610 calc R
H54C H Uiso 0.12750 -0.33510 0.24680 1.000 0.0610 calc R
H1 H Uiso -0.56800 0.06090 -0.31590 1.000 0.0460 calc R
H10 H Uiso -0.71030 -0.09030 -0.51400 1.000 0.0420 calc R
H10 H Uiso -0.57070 0.04000 -0.17870 1.000 0.0570 calc R
H105 H Uiso -0.44410 -0.03160 -0.18640 1.000 0.0680 calc R
H105 H Uiso -0.50620 -0.03080 -0.11370 1.000 0.0680 calc R
H106 H Uiso -0.69210 0.00500 -0.28310 1.000 0.0600 calc R
H106 H Uiso -0.65930 -0.02970 -0.19970 1.000 0.0600 calc R
H108 H Uiso -0.31700 0.10920 -0.11480 1.000 0.0840 calc R
H7N H Uiso -0.45600 -0.37300 -0.46010 1.000 0.0400 calc R
H108 H Uiso -0.38630 0.15290 -0.11800 1.000 0.0840 calc R
H8N H Uiso -0.56190 -0.29180 -0.53580 1.000 0.0320 calc R
H9N H Uiso -0.54160 -0.23250 -0.38950 1.000 0.0280 calc R
H10 H Uiso -0.84370 -0.08630 -0.45340 1.000 0.0470 calc R
H10N H Uiso -0.40410 -0.16640 -0.40560 1.000 0.0280 calc R
H11N H Uiso -0.49800 -0.08380 -0.48580 1.000 0.0320 calc R
H12N H Uiso -0.49940 -0.02400 -0.34600 1.000 0.0380 calc R
H56 H Uiso -0.48120 -0.32970 -0.70990 1.000 0.0770 calc R
H57 H Uiso -0.49470 -0.27840 -0.83040 1.000 0.0980 calc R
H59 H Uiso -0.25500 -0.21540 -0.70210 1.000 0.0890 calc R
H60 H Uiso -0.24140 -0.26540 -0.57630 1.000 0.0640 calc R
H61 H Uiso -0.40260 -0.36130 -0.57420 1.000 0.0340 calc R
H63A H Uiso -0.25830 -0.27740 -0.41080 1.000 0.0450 calc R
H63B H Uiso -0.29420 -0.30950 -0.33960 1.000 0.0450 calc R
H64A H Uiso -0.16550 -0.34250 -0.40730 1.000 0.0530 calc R
H64B H Uiso -0.24980 -0.37700 -0.39750 1.000 0.0530 calc R
H67A H Uiso -0.68810 -0.40880 -0.24460 1.000 0.1730 calc R
H67B H Uiso -0.59590 -0.43160 -0.26690 1.000 0.1730 calc R
H67C H Uiso -0.68450 -0.41680 -0.34670 1.000 0.1730 calc R
H68A H Uiso -0.49330 -0.36800 -0.17540 1.000 0.1390 calc R
H68B H Uiso -0.58550 -0.34480 -0.15400 1.000 0.1390 calc R
H68C H Uiso -0.51780 -0.31440 -0.19970 1.000 0.1390 calc R
H69A H Uiso -0.72770 -0.32370 -0.30010 1.000 0.1040 calc R
H69B H Uiso -0.70540 -0.33480 -0.39480 1.000 0.1040 calc R
H69C H Uiso -0.64840 -0.29430 -0.33230 1.000 0.1040 calc R
H71 H Uiso -0.54390 -0.20740 -0.60270 1.000 0.0330 calc R
H72 H Uiso -0.70750 -0.19580 -0.62740 1.000 0.0520 calc R
H73A H Uiso -0.65630 -0.28130 -0.69890 1.000 0.0650 calc R
H73B H Uiso -0.65330 -0.23050 -0.74160 1.000 0.0650 calc R
H73C H Uiso -0.75320 -0.25370 -0.74020 1.000 0.0650 calc R
H74A H Uiso -0.74420 -0.23440 -0.50850 1.000 0.0680 calc R
H74B H Uiso -0.71780 -0.28380 -0.54450 1.000 0.0680 calc R
H74C H Uiso -0.80840 -0.25550 -0.59980 1.000 0.0680 calc R
H77A H Uiso -0.62490 -0.12460 -0.27220 1.000 0.0310 calc R
H77B H Uiso -0.67750 -0.14510 -0.36960 1.000 0.0310 calc R
H78A H Uiso -0.70500 -0.18370 -0.22610 1.000 0.0340 calc R
H78B H Uiso -0.70570 -0.21480 -0.31310 1.000 0.0340 calc R
H79 H Uiso -0.45650 -0.22300 -0.24710 1.000 0.0300 calc R
H81 H Uiso -0.55790 -0.15190 -0.10650 1.000 0.0340 calc R
H82 H Uiso -0.47270 -0.10470 0.01080 1.000 0.0420 calc R
H84 H Uiso -0.23190 -0.12720 -0.07090 1.000 0.0450 calc R
H85 H Uiso -0.31790 -0.17480 -0.18680 1.000 0.0410 calc R
H87 H Uiso -0.29710 -0.09700 -0.32180 1.000 0.0310 calc R
H88 H Uiso -0.24330 -0.15800 -0.40410 1.000 0.0360 calc R
H89A H Uiso -0.13770 -0.09740 -0.34480 1.000 0.0500 calc R
H89B H Uiso -0.17840 -0.06610 -0.43200 1.000 0.0500 calc R
H89C H Uiso -0.12070 -0.11290 -0.43960 1.000 0.0500 calc R
H90A H Uiso -0.31530 -0.10060 -0.55850 1.000 0.0410 calc R
H90B H Uiso -0.35250 -0.15190 -0.54420 1.000 0.0410 calc R
H90C H Uiso -0.24740 -0.14470 -0.55730 1.000 0.0410 calc R
H93A H Uiso -0.41790 0.03270 -0.56130 1.000 0.0550 calc R
H93B H Uiso -0.42740 -0.01740 -0.61020 1.000 0.0550 calc R
H94A H Uiso -0.53980 0.01270 -0.71640 1.000 0.0570 calc R
H94B H Uiso -0.54160 0.05940 -0.65920 1.000 0.0570 calc R
H95 H Uiso -0.61420 -0.05410 -0.59610 1.000 0.0450 calc R
H97 H Uiso -0.70180 0.05080 -0.51870 1.000 0.0500 calc R
H98 H Uiso -0.83070 0.05560 -0.45710 1.000 0.0500 calc R
H105 H Uiso -0.43220 0.01040 -0.11580 1.000 0.0680 calc R
H106 H Uiso -0.62710 -0.03920 -0.29040 1.000 0.0600 calc R
H108 H Uiso -0.33720 0.14400 -0.19890 1.000 0.0840 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C8 110.0(4) . . . yes
C11 O3 C12 121.6(4) . . . yes
C24 O6 C25 104.3(3) . . . yes
C40 O9 C41 110.8(5) . . . yes
C53 O12 C54 116.6(4) . . . yes
C61 O13 C64 110.7(4) . . . yes
C65 O15 C66 120.0(4) . . . yes
C78 O18 C79 110.0(3) . . . yes
C94 O21 C95 110.1(5) . . . yes
C107 O24 C108 115.2(5) . . . yes
C10 N1 C11 121.1(4) . . . yes
C16 N2 C17 123.2(3) . . . yes
C21 N3 C22 119.8(3) . . . yes
C32 N4 C33 120.8(4) . . . yes
C37 N5 C38 119.8(4) . . . yes
C48 N6 C49 118.9(4) . . . yes
C11 N1 H1N 119.00 . . . no
C10 N1 H1N 119.00 . . . no
C16 N2 H2N 118.00 . . . no
C17 N2 H2N 118.00 . . . no
C22 N3 H3N 120.00 . . . no
C21 N3 H3N 120.00 . . . no
C32 N4 H4N 120.00 . . . no
C33 N4 H4N 120.00 . . . no
C38 N5 H5N 120.00 . . . no
C37 N5 H5N 120.00 . . . no
C49 N6 H6N 121.00 . . . no
C48 N6 H6N 120.00 . . . no
C62 N7 C65 119.8(4) . . . yes
C70 N8 C71 120.2(4) . . . yes
C75 N9 C76 120.8(3) . . . yes
C86 N10 C87 120.8(3) . . . yes
C91 N11 C92 119.7(4) . . . yes
C102 N12 C103 120.0(4) . . . yes
C62 N7 H7N 120.00 . . . no
C65 N7 H7N 120.00 . . . no
C71 N8 H8N 120.00 . . . no
C70 N8 H8N 120.00 . . . no
C75 N9 H9N 120.00 . . . no
C76 N9 H9N 120.00 . . . no
C87 N10 H10N 120.00 . . . no
C86 N10 H10N 120.00 . . . no
C91 N11 H11N 120.00 . . . no
C92 N11 H11N 120.00 . . . no
C102 N12 H12N 120.00 . . . no
C103 N12 H12N 120.00 . . . no
C2 C1 C6 119.2(5) . . . no
C6 C1 C7 121.4(5) . . . no
C2 C1 C7 119.4(4) . . . no
C1 C2 C3 120.4(4) . . . no
C2 C3 C4 118.2(6) . . . no
C3 C4 C5 123.1(6) . . . no
Br1 C4 C5 118.5(5) . . . yes
Br1 C4 C3 118.4(5) . . . yes
C4 C5 C6 119.2(6) . . . no
C1 C6 C5 119.8(6) . . . no
O1 C7 C1 111.3(4) . . . yes
O1 C7 C10 105.9(4) . . . yes
C1 C7 C10 114.4(4) . . . no
O1 C8 C9 106.7(5) . . . yes
C8 C9 C10 101.5(4) . . . no
C7 C10 C9 100.2(3) . . . no
C7 C10 C16 112.5(4) . . . no
N1 C10 C9 111.4(4) . . . yes
C9 C10 C16 113.3(3) . . . no
N1 C10 C7 107.4(3) . . . yes
N1 C10 C16 111.5(4) . . . yes
O2 C11 N1 124.5(4) . . . yes
O2 C11 O3 125.1(5) . . . yes
O3 C11 N1 110.4(4) . . . yes
C13 C12 C14 112.6(7) . . . no
O3 C12 C14 109.9(6) . . . yes
O3 C12 C15 101.5(5) . . . yes
O3 C12 C13 112.3(7) . . . yes
C14 C12 C15 109.3(6) . . . no
C13 C12 C15 110.6(6) . . . no
N2 C16 C10 115.5(4) . . . yes
O4 C16 N2 123.7(4) . . . yes
O4 C16 C10 120.8(4) . . . yes
N2 C17 C18 109.0(3) . . . yes
C18 C17 C21 111.5(4) . . . no
N2 C17 C21 112.9(4) . . . yes
C17 C18 C20 111.2(4) . . . no
C17 C18 C19 112.1(5) . . . no
C19 C18 C20 111.7(4) . . . no
N3 C21 C17 117.8(3) . . . yes
O5 C21 C17 120.2(4) . . . yes
O5 C21 N3 122.0(4) . . . yes
N3 C22 C32 110.9(3) . . . yes
N3 C22 C25 109.1(3) . . . yes
C23 C22 C25 101.7(3) . . . no
C23 C22 C32 112.0(3) . . . no
N3 C22 C23 112.2(3) . . . yes
C25 C22 C32 110.6(4) . . . no
C22 C23 C24 103.9(4) . . . no
O6 C24 C23 103.5(3) . . . yes
C22 C25 C26 115.4(4) . . . no
O6 C25 C26 110.3(4) . . . yes
O6 C25 C22 104.8(3) . . . yes
C25 C26 C27 121.6(4) . . . no
C27 C26 C31 119.5(5) . . . no
C25 C26 C31 119.0(5) . . . no
C26 C27 C28 120.6(4) . . . no
C27 C28 C29 120.2(5) . . . no
Br2 C29 C28 120.1(4) . . . yes
C28 C29 C30 119.7(6) . . . no
Br2 C29 C30 120.2(5) . . . yes
C29 C30 C31 120.4(7) . . . no
C26 C31 C30 119.6(6) . . . no
N4 C32 C22 118.3(4) . . . yes
O7 C32 C22 119.3(4) . . . yes
O7 C32 N4 122.4(4) . . . yes
N4 C33 C37 113.8(4) . . . yes
N4 C33 C34 113.0(4) . . . yes
C34 C33 C37 109.7(5) . . . no
C33 C34 C35 112.0(5) . . . no
C33 C34 C36 111.0(5) . . . no
C35 C34 C36 112.2(5) . . . no
N5 C37 C33 120.0(4) . . . yes
O8 C37 N5 121.5(5) . . . yes
O8 C37 C33 118.4(5) . . . yes
N5 C38 C39 113.6(5) . . . yes
N5 C38 C48 110.4(5) . . . yes
C39 C38 C41 100.1(5) . . . no
C41 C38 C48 109.1(4) . . . no
N5 C38 C41 111.6(4) . . . yes
C39 C38 C48 111.6(4) . . . no
C38 C39 C40 104.8(5) . . . no
O9 C40 C39 107.2(5) . . . yes
C38 C41 C42 118.7(5) . . . no
O9 C41 C42 108.5(4) . . . yes
O9 C41 C38 105.6(4) . . . yes
C43 C42 C47 117.7(5) . . . no
C41 C42 C47 121.0(5) . . . no
C41 C42 C43 121.4(4) . . . no
C42 C43 C44 122.2(5) . . . no
C43 C44 C45 119.1(6) . . . no
C44 C45 C46 122.4(6) . . . no
Br3 C45 C44 118.7(6) . . . yes
Br3 C45 C46 118.7(6) . . . yes
C45 C46 C47 117.8(7) . . . no
C42 C47 C46 120.7(6) . . . no
O10 C48 N6 120.5(5) . . . yes
N6 C48 C38 119.0(4) . . . yes
O10 C48 C38 120.3(5) . . . yes
N6 C49 C53 111.0(4) . . . yes
N6 C49 C50 113.1(3) . . . yes
C50 C49 C53 112.4(4) . . . no
C51 C50 C52 110.0(4) . . . no
C49 C50 C52 111.1(4) . . . no
C49 C50 C51 113.9(4) . . . no
O12 C53 C49 113.6(4) . . . yes
O11 C53 C49 122.3(4) . . . yes
O11 C53 O12 124.1(4) . . . yes
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 121.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C1 C6 H6 120.00 . . . no
C1 C7 H7 108.00 . . . no
O1 C7 H7 108.00 . . . no
C10 C7 H7 108.00 . . . no
O1 C8 H8B 110.00 . . . no
H8A C8 H8B 109.00 . . . no
O1 C8 H8A 110.00 . . . no
C9 C8 H8A 110.00 . . . no
C9 C8 H8B 110.00 . . . no
H9A C9 H9B 109.00 . . . no
C10 C9 H9B 111.00 . . . no
C10 C9 H9A 112.00 . . . no
C8 C9 H9B 111.00 . . . no
C8 C9 H9A 112.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 110.00 . . . no
C12 C13 H13C 110.00 . . . no
C12 C14 H14B 109.00 . . . no
C12 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C12 C14 H14A 109.00 . . . no
C12 C15 H15A 110.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 110.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C21 C17 H17 108.00 . . . no
N2 C17 H17 108.00 . . . no
C18 C17 H17 108.00 . . . no
C19 C18 H18 107.00 . . . no
C20 C18 H18 107.00 . . . no
C17 C18 H18 107.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19B C19 H19C 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C18 C20 H20C 109.00 . . . no
C18 C20 H20A 109.00 . . . no
C18 C20 H20B 109.00 . . . no
H20A C20 H20B 110.00 . . . no
H20A C20 H20C 109.00 . . . no
C22 C23 H23B 111.00 . . . no
C24 C23 H23A 111.00 . . . no
C24 C23 H23B 111.00 . . . no
H23A C23 H23B 109.00 . . . no
C22 C23 H23A 111.00 . . . no
O6 C24 H24A 111.00 . . . no
C23 C24 H24A 111.00 . . . no
C23 C24 H24B 111.00 . . . no
O6 C24 H24B 111.00 . . . no
H24A C24 H24B 109.00 . . . no
O6 C25 H25 109.00 . . . no
C22 C25 H25 109.00 . . . no
C26 C25 H25 109.00 . . . no
C28 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C26 C31 H31 120.00 . . . no
C30 C31 H31 120.00 . . . no
N4 C33 H33 107.00 . . . no
C37 C33 H33 107.00 . . . no
C34 C33 H33 107.00 . . . no
C35 C34 H34 107.00 . . . no
C36 C34 H34 107.00 . . . no
C33 C34 H34 107.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35C 109.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C34 C36 H36B 110.00 . . . no
C34 C36 H36C 109.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 110.00 . . . no
C34 C36 H36A 109.00 . . . no
C38 C39 H39A 111.00 . . . no
C38 C39 H39B 111.00 . . . no
C40 C39 H39A 111.00 . . . no
C40 C39 H39B 111.00 . . . no
H39A C39 H39B 109.00 . . . no
O9 C40 H40A 110.00 . . . no
H40A C40 H40B 109.00 . . . no
O9 C40 H40B 110.00 . . . no
C39 C40 H40A 110.00 . . . no
C39 C40 H40B 110.00 . . . no
C42 C41 H41 108.00 . . . no
C38 C41 H41 108.00 . . . no
O9 C41 H41 108.00 . . . no
C42 C43 H43 119.00 . . . no
C44 C43 H43 119.00 . . . no
C43 C44 H44 121.00 . . . no
C45 C44 H44 120.00 . . . no
C47 C46 H46 121.00 . . . no
C45 C46 H46 121.00 . . . no
C46 C47 H47 120.00 . . . no
C42 C47 H47 120.00 . . . no
C53 C49 H49 107.00 . . . no
N6 C49 H49 107.00 . . . no
C50 C49 H49 107.00 . . . no
C51 C50 H50 107.00 . . . no
C52 C50 H50 107.00 . . . no
C49 C50 H50 107.00 . . . no
C50 C51 H51B 110.00 . . . no
C50 C51 H51C 110.00 . . . no
C50 C51 H51A 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C50 C52 H52B 110.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
C50 C52 H52A 109.00 . . . no
H52A C52 H52C 110.00 . . . no
H54B C54 H54C 110.00 . . . no
H54A C54 H54B 109.00 . . . no
H54A C54 H54C 109.00 . . . no
O12 C54 H54B 109.00 . . . no
O12 C54 H54C 109.00 . . . no
O12 C54 H54A 109.00 . . . no
C56 C55 C60 118.5(5) . . . no
C56 C55 C61 119.6(5) . . . no
C60 C55 C61 121.9(4) . . . no
C55 C56 C57 122.1(7) . . . no
C56 C57 C58 117.7(7) . . . no
Br4 C58 C57 119.1(6) . . . yes
Br4 C58 C59 117.5(6) . . . yes
C57 C58 C59 123.4(8) . . . no
C58 C59 C60 119.4(8) . . . no
C55 C60 C59 118.8(6) . . . no
C55 C61 C62 115.4(3) . . . no
O13 C61 C62 105.8(4) . . . yes
O13 C61 C55 109.4(4) . . . yes
N7 C62 C61 107.7(3) . . . yes
C61 C62 C70 111.2(4) . . . no
C63 C62 C70 112.9(4) . . . no
N7 C62 C70 111.6(4) . . . yes
C61 C62 C63 101.7(4) . . . no
N7 C62 C63 111.3(4) . . . yes
C62 C63 C64 102.8(4) . . . no
O13 C64 C63 105.5(5) . . . yes
O15 C65 N7 110.4(4) . . . yes
O14 C65 O15 125.7(6) . . . yes
O14 C65 N7 123.9(5) . . . yes
O15 C66 C69 109.1(7) . . . yes
C67 C66 C68 111.5(8) . . . no
C67 C66 C69 111.0(9) . . . no
C68 C66 C69 114.9(7) . . . no
O15 C66 C67 101.5(7) . . . yes
O15 C66 C68 107.9(9) . . . yes
O16 C70 N8 121.0(4) . . . yes
O16 C70 C62 120.9(4) . . . yes
N8 C70 C62 118.1(4) . . . yes
N8 C71 C75 112.1(4) . . . yes
C72 C71 C75 109.3(4) . . . no
N8 C71 C72 114.8(4) . . . yes
C71 C72 C73 111.4(5) . . . no
C71 C72 C74 113.0(5) . . . no
C73 C72 C74 113.3(5) . . . no
O17 C75 N9 123.0(4) . . . yes
N9 C75 C71 119.0(4) . . . yes
O17 C75 C71 118.0(4) . . . yes
N9 C76 C79 107.9(3) . . . yes
N9 C76 C86 110.4(4) . . . yes
N9 C76 C77 111.7(4) . . . yes
C79 C76 C86 111.7(4) . . . no
C77 C76 C79 101.4(3) . . . no
C77 C76 C86 113.3(3) . . . no
C76 C77 C78 101.9(3) . . . no
O18 C78 C77 106.8(3) . . . yes
O18 C79 C80 112.3(4) . . . yes
O18 C79 C76 104.3(3) . . . yes
C76 C79 C80 113.3(3) . . . no
C81 C80 C85 118.6(4) . . . no
C79 C80 C85 120.2(4) . . . no
C79 C80 C81 121.2(4) . . . no
C80 C81 C82 120.5(4) . . . no
C81 C82 C83 119.0(5) . . . no
C82 C83 C84 122.0(5) . . . no
Br5 C83 C84 118.8(4) . . . yes
Br5 C83 C82 119.2(4) . . . yes
C83 C84 C85 118.0(5) . . . no
C80 C85 C84 122.0(5) . . . no
O19 C86 N10 123.0(4) . . . yes
O19 C86 C76 119.6(4) . . . yes
N10 C86 C76 117.4(4) . . . yes
N10 C87 C91 112.9(4) . . . yes
C88 C87 C91 112.8(4) . . . no
N10 C87 C88 110.3(3) . . . yes
C87 C88 C89 112.2(4) . . . no
C87 C88 C90 112.6(4) . . . no
C89 C88 C90 109.5(4) . . . no
N11 C91 C87 119.1(4) . . . yes
O20 C91 C87 117.9(4) . . . yes
O20 C91 N11 123.0(4) . . . yes
N11 C92 C95 109.5(4) . . . yes
N11 C92 C93 112.0(4) . . . yes
C95 C92 C102 110.6(4) . . . no
N11 C92 C102 111.5(4) . . . yes
C93 C92 C95 101.5(4) . . . no
C93 C92 C102 111.3(4) . . . no
C92 C93 C94 104.5(5) . . . no
O21 C94 C93 109.9(5) . . . yes
O21 C95 C92 106.2(4) . . . yes
O21 C95 C96 108.1(4) . . . yes
C92 C95 C96 119.4(4) . . . no
C97 C96 C101 117.6(5) . . . no
C95 C96 C97 122.3(5) . . . no
C95 C96 C101 120.0(4) . . . no
C96 C97 C98 123.3(5) . . . no
C97 C98 C99 118.0(5) . . . no
Br6 C99 C100 119.8(4) . . . yes
Br6 C99 C98 119.1(4) . . . yes
C98 C99 C100 121.0(5) . . . no
C99 C100 C101 119.8(5) . . . no
C96 C101 C100 120.3(5) . . . no
O22 C102 C92 119.2(4) . . . yes
N12 C102 C92 117.9(4) . . . yes
O22 C102 N12 122.8(4) . . . yes
N12 C103 C104 112.7(4) . . . yes
N12 C103 C107 110.9(5) . . . yes
C104 C103 C107 112.5(5) . . . no
C103 C104 C105 113.5(6) . . . no
C105 C104 C106 112.1(5) . . . no
C103 C104 C106 113.0(5) . . . no
O23 C107 C103 127.8(5) . . . yes
O24 C107 C103 107.5(5) . . . yes
O23 C107 O24 124.6(5) . . . yes
C55 C56 H56 119.00 . . . no
C57 C56 H56 119.00 . . . no
C56 C57 H57 121.00 . . . no
C58 C57 H57 121.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C55 C60 H60 121.00 . . . no
C59 C60 H60 120.00 . . . no
O13 C61 H61 109.00 . . . no
C55 C61 H61 109.00 . . . no
C62 C61 H61 109.00 . . . no
C62 C63 H63A 111.00 . . . no
C62 C63 H63B 111.00 . . . no
C64 C63 H63A 111.00 . . . no
C64 C63 H63B 111.00 . . . no
H63A C63 H63B 109.00 . . . no
O13 C64 H64A 111.00 . . . no
O13 C64 H64B 111.00 . . . no
C63 C64 H64A 111.00 . . . no
C63 C64 H64B 111.00 . . . no
H64A C64 H64B 109.00 . . . no
C66 C67 H67A 110.00 . . . no
C66 C67 H67B 109.00 . . . no
C66 C67 H67C 109.00 . . . no
H67A C67 H67B 110.00 . . . no
H67A C67 H67C 110.00 . . . no
H67B C67 H67C 109.00 . . . no
C66 C68 H68A 110.00 . . . no
C66 C68 H68B 109.00 . . . no
C66 C68 H68C 110.00 . . . no
H68A C68 H68B 109.00 . . . no
H68A C68 H68C 109.00 . . . no
H68B C68 H68C 109.00 . . . no
C66 C69 H69A 110.00 . . . no
C66 C69 H69B 110.00 . . . no
C66 C69 H69C 109.00 . . . no
H69A C69 H69B 110.00 . . . no
H69A C69 H69C 109.00 . . . no
H69B C69 H69C 109.00 . . . no
N8 C71 H71 107.00 . . . no
C72 C71 H71 107.00 . . . no
C75 C71 H71 107.00 . . . no
C71 C72 H72 106.00 . . . no
C73 C72 H72 106.00 . . . no
C74 C72 H72 106.00 . . . no
C72 C73 H73A 110.00 . . . no
C72 C73 H73B 110.00 . . . no
C72 C73 H73C 109.00 . . . no
H73A C73 H73B 110.00 . . . no
H73A C73 H73C 109.00 . . . no
H73B C73 H73C 109.00 . . . no
C72 C74 H74A 110.00 . . . no
C72 C74 H74B 109.00 . . . no
C72 C74 H74C 110.00 . . . no
H74A C74 H74B 109.00 . . . no
H74A C74 H74C 110.00 . . . no
H74B C74 H74C 109.00 . . . no
C76 C77 H77A 111.00 . . . no
C76 C77 H77B 111.00 . . . no
C78 C77 H77A 111.00 . . . no
C78 C77 H77B 111.00 . . . no
H77A C77 H77B 109.00 . . . no
O18 C78 H78A 110.00 . . . no
O18 C78 H78B 110.00 . . . no
C77 C78 H78A 110.00 . . . no
C77 C78 H78B 110.00 . . . no
H78A C78 H78B 109.00 . . . no
O18 C79 H79 109.00 . . . no
C76 C79 H79 109.00 . . . no
C80 C79 H79 109.00 . . . no
C80 C81 H81 120.00 . . . no
C82 C81 H81 120.00 . . . no
C81 C82 H82 121.00 . . . no
C83 C82 H82 121.00 . . . no
C83 C84 H84 121.00 . . . no
C85 C84 H84 121.00 . . . no
C80 C85 H85 119.00 . . . no
C84 C85 H85 119.00 . . . no
N10 C87 H87 107.00 . . . no
C88 C87 H87 107.00 . . . no
C91 C87 H87 107.00 . . . no
C87 C88 H88 107.00 . . . no
C89 C88 H88 107.00 . . . no
C90 C88 H88 107.00 . . . no
C88 C89 H89A 109.00 . . . no
C88 C89 H89B 109.00 . . . no
C88 C89 H89C 110.00 . . . no
H89A C89 H89B 109.00 . . . no
H89A C89 H89C 110.00 . . . no
H89B C89 H89C 109.00 . . . no
C88 C90 H90A 109.00 . . . no
C88 C90 H90B 109.00 . . . no
C88 C90 H90C 109.00 . . . no
H90A C90 H90B 109.00 . . . no
H90A C90 H90C 109.00 . . . no
H90B C90 H90C 110.00 . . . no
C92 C93 H93A 111.00 . . . no
C92 C93 H93B 111.00 . . . no
C94 C93 H93A 111.00 . . . no
C94 C93 H93B 111.00 . . . no
H93A C93 H93B 109.00 . . . no
O21 C94 H94A 110.00 . . . no
O21 C94 H94B 110.00 . . . no
C93 C94 H94A 110.00 . . . no
C93 C94 H94B 110.00 . . . no
H94A C94 H94B 108.00 . . . no
O21 C95 H95 108.00 . . . no
C92 C95 H95 108.00 . . . no
C96 C95 H95 108.00 . . . no
C96 C97 H97 118.00 . . . no
C98 C97 H97 118.00 . . . no
C97 C98 H98 121.00 . . . no
C99 C98 H98 121.00 . . . no
C99 C100 H10 120.00 . . . no
C101 C100 H10 120.00 . . . no
C96 C101 H10 120.00 . . . no
C100 C101 H10 120.00 . . . no
N12 C103 H1 107.00 . . . no
C104 C103 H1 107.00 . . . no
C107 C103 H1 107.00 . . . no
C103 C104 H10 106.00 . . . no
C105 C104 H10 106.00 . . . no
C106 C104 H10 106.00 . . . no
C104 C105 H105 109.00 . . . no
C104 C105 H105 109.00 . . . no
C104 C105 H105 109.00 . . . no
H105 C105 H105 109.00 . . . no
H105 C105 H105 110.00 . . . no
H105 C105 H105 110.00 . . . no
C104 C106 H106 110.00 . . . no
C104 C106 H106 109.00 . . . no
C104 C106 H106 110.00 . . . no
H106 C106 H106 109.00 . . . no
H106 C106 H106 109.00 . . . no
H106 C106 H106 110.00 . . . no
O24 C108 H108 109.00 . . . no
O24 C108 H108 110.00 . . . no
O24 C108 H108 109.00 . . . no
H108 C108 H108 109.00 . . . no
H108 C108 H108 110.00 . . . no
H108 C108 H108 110.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.914(7) . . yes
Br2 C29 1.892(6) . . yes
Br3 C45 1.930(7) . . yes
Br4 C58 1.927(8) . . yes
Br5 C83 1.904(5) . . yes
Br6 C99 1.907(5) . . yes
O1 C7 1.422(6) . . yes
O1 C8 1.415(7) . . yes
O2 C11 1.232(6) . . yes
O3 C11 1.348(6) . . yes
O3 C12 1.451(9) . . yes
O4 C16 1.229(5) . . yes
O5 C21 1.227(5) . . yes
O6 C25 1.417(5) . . yes
O6 C24 1.427(5) . . yes
O7 C32 1.240(5) . . yes
O8 C37 1.228(7) . . yes
O9 C40 1.392(8) . . yes
O9 C41 1.415(7) . . yes
O10 C48 1.238(6) . . yes
O11 C53 1.222(5) . . yes
O12 C53 1.321(5) . . yes
O12 C54 1.448(7) . . yes
O13 C64 1.406(7) . . yes
O13 C61 1.424(6) . . yes
O14 C65 1.213(6) . . yes
O15 C65 1.335(7) . . yes
O15 C66 1.506(11) . . yes
O16 C70 1.235(5) . . yes
O17 C75 1.253(5) . . yes
O18 C79 1.415(5) . . yes
O18 C78 1.457(5) . . yes
O19 C86 1.222(5) . . yes
O20 C91 1.228(5) . . yes
O21 C94 1.408(9) . . yes
O21 C95 1.411(7) . . yes
O22 C102 1.245(5) . . yes
O23 C107 1.185(7) . . yes
O24 C108 1.462(9) . . yes
O24 C107 1.334(7) . . yes
N1 C11 1.335(7) . . yes
N1 C10 1.456(6) . . yes
N2 C17 1.462(6) . . yes
N2 C16 1.329(6) . . yes
N3 C22 1.468(5) . . yes
N3 C21 1.355(5) . . yes
N4 C32 1.346(6) . . yes
N4 C33 1.461(6) . . yes
N5 C38 1.468(6) . . yes
N5 C37 1.336(7) . . yes
N6 C49 1.453(6) . . yes
N6 C48 1.340(7) . . yes
N1 H1N 0.8800 . . no
N2 H2N 0.8800 . . no
N3 H3N 0.8800 . . no
N4 H4N 0.8800 . . no
N5 H5N 0.8800 . . no
N6 H6N 0.8800 . . no
N7 C65 1.361(8) . . yes
N7 C62 1.453(7) . . yes
N8 C70 1.351(6) . . yes
N8 C71 1.452(6) . . yes
N9 C76 1.479(5) . . yes
N9 C75 1.330(5) . . yes
N10 C86 1.346(6) . . yes
N10 C87 1.458(6) . . yes
N11 C91 1.333(6) . . yes
N11 C92 1.475(6) . . yes
N12 C102 1.334(6) . . yes
N12 C103 1.452(7) . . yes
N7 H7N 0.8800 . . no
N8 H8N 0.8800 . . no
N9 H9N 0.8800 . . no
N10 H10N 0.8800 . . no
N11 H11N 0.8800 . . no
N12 H12N 0.8800 . . no
C1 C7 1.506(7) . . no
C1 C2 1.398(8) . . no
C1 C6 1.390(7) . . no
C2 C3 1.400(8) . . no
C3 C4 1.370(8) . . no
C4 C5 1.349(11) . . no
C5 C6 1.408(10) . . no
C7 C10 1.579(6) . . no
C8 C9 1.498(7) . . no
C9 C10 1.534(7) . . no
C10 C16 1.530(6) . . no
C12 C15 1.563(8) . . no
C12 C13 1.476(9) . . no
C12 C14 1.494(13) . . no
C17 C18 1.540(7) . . no
C17 C21 1.534(6) . . no
C18 C20 1.524(8) . . no
C18 C19 1.526(8) . . no
C22 C25 1.577(6) . . no
C22 C32 1.524(6) . . no
C22 C23 1.551(6) . . no
C23 C24 1.515(6) . . no
C25 C26 1.521(6) . . no
C26 C27 1.394(6) . . no
C26 C31 1.362(8) . . no
C27 C28 1.370(6) . . no
C28 C29 1.357(7) . . no
C29 C30 1.385(11) . . no
C30 C31 1.389(11) . . no
C33 C37 1.538(8) . . no
C33 C34 1.518(7) . . no
C34 C36 1.538(10) . . no
C34 C35 1.542(11) . . no
C38 C41 1.558(8) . . no
C38 C48 1.526(7) . . no
C38 C39 1.522(9) . . no
C39 C40 1.537(10) . . no
C41 C42 1.510(8) . . no
C42 C47 1.415(7) . . no
C42 C43 1.372(8) . . no
C43 C44 1.379(9) . . no
C44 C45 1.335(10) . . no
C45 C46 1.405(11) . . no
C46 C47 1.379(9) . . no
C49 C50 1.531(6) . . no
C49 C53 1.530(6) . . no
C50 C51 1.531(6) . . no
C50 C52 1.524(7) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8B 0.9900 . . no
C8 H8A 0.9900 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15B 0.9800 . . no
C17 H17 1.0000 . . no
C18 H18 1.0000 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24B 0.9900 . . no
C24 H24A 0.9900 . . no
C25 H25 1.0000 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C33 H33 1.0000 . . no
C34 H34 1.0000 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36A 0.9800 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C41 H41 1.0000 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C49 H49 1.0000 . . no
C50 H50 1.0000 . . no
C51 H51B 0.9800 . . no
C51 H51A 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C55 C60 1.377(8) . . no
C55 C56 1.382(8) . . no
C55 C61 1.505(6) . . no
C56 C57 1.382(12) . . no
C57 C58 1.337(13) . . no
C58 C59 1.339(12) . . no
C59 C60 1.416(10) . . no
C61 C62 1.584(6) . . no
C62 C70 1.520(6) . . no
C62 C63 1.523(8) . . no
C63 C64 1.505(8) . . no
C66 C68 1.518(14) . . no
C66 C67 1.540(12) . . no
C66 C69 1.499(12) . . no
C71 C75 1.546(6) . . no
C71 C72 1.515(7) . . no
C72 C73 1.542(8) . . no
C72 C74 1.530(9) . . no
C76 C77 1.516(6) . . no
C76 C79 1.563(6) . . no
C76 C86 1.542(6) . . no
C77 C78 1.509(6) . . no
C79 C80 1.510(6) . . no
C80 C81 1.394(6) . . no
C80 C85 1.376(7) . . no
C81 C82 1.393(7) . . no
C82 C83 1.378(8) . . no
C83 C84 1.374(8) . . no
C84 C85 1.395(7) . . no
C87 C88 1.526(6) . . no
C87 C91 1.551(6) . . no
C88 C90 1.539(6) . . no
C88 C89 1.536(8) . . no
C92 C95 1.558(7) . . no
C92 C102 1.529(6) . . no
C92 C93 1.558(8) . . no
C93 C94 1.489(9) . . no
C95 C96 1.488(7) . . no
C96 C97 1.394(7) . . no
C96 C101 1.407(7) . . no
C97 C98 1.361(8) . . no
C98 C99 1.414(8) . . no
C99 C100 1.371(8) . . no
C100 C101 1.401(8) . . no
C103 C104 1.489(9) . . no
C103 C107 1.544(8) . . no
C104 C106 1.526(9) . . no
C104 C105 1.453(10) . . no
C56 H56 0.9500 . . no
C57 H57 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 1.0000 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64A 0.9900 . . no
C64 H64B 0.9900 . . no
C67 H67A 0.9800 . . no
C67 H67B 0.9800 . . no
C67 H67C 0.9800 . . no
C68 H68A 0.9800 . . no
C68 H68B 0.9800 . . no
C68 H68C 0.9800 . . no
C69 H69A 0.9800 . . no
C69 H69B 0.9800 . . no
C69 H69C 0.9800 . . no
C71 H71 1.0000 . . no
C72 H72 1.0000 . . no
C73 H73A 0.9800 . . no
C73 H73B 0.9800 . . no
C73 H73C 0.9800 . . no
C74 H74A 0.9800 . . no
C74 H74B 0.9800 . . no
C74 H74C 0.9800 . . no
C77 H77A 0.9900 . . no
C77 H77B 0.9900 . . no
C78 H78A 0.9900 . . no
C78 H78B 0.9900 . . no
C79 H79 1.0000 . . no
C81 H81 0.9500 . . no
C82 H82 0.9500 . . no
C84 H84 0.9500 . . no
C85 H85 0.9500 . . no
C87 H87 1.0000 . . no
C88 H88 1.0000 . . no
C89 H89A 0.9800 . . no
C89 H89B 0.9800 . . no
C89 H89C 0.9800 . . no
C90 H90A 0.9800 . . no
C90 H90B 0.9800 . . no
C90 H90C 0.9800 . . no
C93 H93A 0.9900 . . no
C93 H93B 0.9900 . . no
C94 H94A 0.9900 . . no
C94 H94B 0.9900 . . no
C95 H95 1.0000 . . no
C97 H97 0.9500 . . no
C98 H98 0.9500 . . no
C100 H10 0.9500 . . no
C101 H10 0.9500 . . no
C103 H1 1.0000 . . no
C104 H10 1.0000 . . no
C105 H105 0.9800 . . no
C105 H105 0.9800 . . no
C105 H105 0.9800 . . no
C106 H106 0.9800 . . no
C106 H106 0.9800 . . no
C106 H106 0.9800 . . no
C108 H108 0.9800 . . no
C108 H108 0.9800 . . no
C108 H108 0.9800 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br2 C90 3.520(5) . 1_656 no
Br4 C28 3.716(5) . 1_454 no
Br4 C83 3.569(5) . 1_554 no
Br4 C82 3.388(5) . 1_554 no
Br5 C3 3.669(6) . . no
Br1 H90A 3.2100 . 1_556 no
Br2 H71 3.1100 . 1_656 no
Br2 H90B 3.0300 . 1_656 no
Br2 H90A 3.1600 . 1_656 no
Br4 H28 3.0600 . 1_454 no
Br5 H3 3.1900 . . no
Br6 H24B 3.0700 . 1_455 no
Br6 H5 3.2100 . 1_454 no
O1 N1 3.094(5) . . no
O1 C47 3.366(6) . 2_555 no
O1 C64 3.277(7) . 2_555 no
O2 C13 2.999(8) . . no
O2 C9 3.129(5) . . no
O2 N2 3.121(6) . . no
O2 N3 3.111(5) . . no
O2 C16 2.923(6) . . no
O2 C14 3.066(10) . . no
O4 C36 3.340(7) . . no
O4 N3 2.893(4) . . no
O4 C35 3.284(7) . . no
O4 N4 2.979(5) . . no
O4 C21 2.943(5) . . no
O4 C1 3.162(5) . . no
O5 C23 3.113(5) . . no
O5 N5 3.138(5) . . no
O5 C20 3.082(6) . . no
O5 C32 2.806(5) . . no
O5 N4 2.924(5) . . no
O6 C106 3.369(7) . 1_655 no
O7 C27 3.022(5) . . no
O7 N5 2.901(5) . . no
O7 C37 3.018(7) . . no
O7 C26 3.321(5) . . no
O7 C51 3.393(6) . . no
O7 N6 2.989(4) . . no
O8 C39 3.058(8) . . no
O8 O12 3.172(5) . . no
O8 C48 2.832(6) . . no
O8 N6 3.071(6) . . no
O9 O10 3.160(6) . . no
O9 C85 3.314(7) . . no
O10 C40 3.074(7) . . no
O10 C47 3.259(7) . . no
O10 C53 2.677(6) . . no
O10 N1 2.796(5) . 2_545 no
O10 O9 3.160(6) . . no
O10 O11 3.216(6) . . no
O10 O12 3.026(6) . . no
O11 O10 3.216(6) . . no
O11 N2 3.104(5) . 2_545 no
O12 C51 3.205(7) . . no
O12 O10 3.026(6) . . no
O12 O8 3.172(5) . . no
O12 C48 3.035(6) . . no
O12 N6 2.740(5) . . no
O13 N7 3.214(6) . . no
O14 C63 3.194(7) . . no
O14 N9 2.925(5) . . no
O14 C79 3.204(5) . . no
O14 C70 2.782(6) . . no
O14 C69 3.039(11) . . no
O14 N8 3.044(5) . . no
O14 C68 2.930(12) . . no
O15 C94 3.278(7) . 2_444 no
O16 C75 2.908(5) . . no
O16 N9 2.949(5) . . no
O16 C55 3.260(5) . . no
O16 C60 3.212(7) . . no
O16 C90 3.294(6) . . no
O16 N10 2.994(4) . . no
O17 C101 3.170(6) . . no
O17 N11 3.099(5) . . no
O17 C77 3.158(5) . . no
O17 C86 2.821(5) . . no
O17 N10 2.958(5) . . no
O18 N9 2.985(4) . . no
O19 N11 2.932(5) . . no
O19 C91 2.926(5) . . no
O19 C80 3.038(5) . . no
O19 C105 3.231(7) . . no
O19 N12 2.938(5) . . no
O19 C85 3.269(6) . . no
O20 C93 2.985(8) . . no
O20 C89 3.094(7) . . no
O20 N12 3.172(5) . . no
O20 C102 2.943(5) . . no
O22 C94 3.201(7) . . no
O22 C107 3.120(7) . . no
O22 C97 3.277(7) . . no
O22 N7 3.043(5) . 2_454 no
O23 N12 2.832(6) . . no
O23 C102 3.266(6) . . no
O23 C20 3.270(7) . . no
O24 C56 3.328(9) . 2_454 no
O24 C105 3.339(7) . . no
O1 H6 2.5600 . . no
O1 H64B 2.7300 . 2_555 no
O1 H47 2.5700 . 2_555 no
O2 H3N 2.2400 . . no
O2 H14B 2.4900 . . no
O2 H31 2.6700 . . no
O2 H13A 2.4000 . . no
O2 H9B 2.5800 . . no
O2 H25 2.6000 . . no
O4 H4N 2.1000 . . no
O4 H35B 2.4300 . . no
O4 H9A 2.4900 . . no
O4 H36A 2.5100 . . no
O4 H3N 2.7500 . . no
O4 H17 2.8500 . . no
O5 H43 2.7800 . . no
O5 H84 2.7200 . . no
O5 H23B 2.7900 . . no
O5 H4N 2.8200 . . no
O5 H20B 2.4500 . . no
O5 H5N 2.2600 . . no
O6 H78A 2.7000 . 1_655 no
O6 H77A 2.8100 . 1_655 no
O6 H106 2.5300 . 1_655 no
O6 H81 2.8900 . 1_655 no
O6 H27 2.6400 . . no
O7 H27 2.5800 . . no
O7 H51B 2.5200 . . no
O7 H5N 2.7300 . . no
O7 H6N 2.1100 . . no
O7 H52A 2.6300 . . no
O7 H23A 2.3700 . . no
O7 H33 2.6500 . . no
O8 H34 2.5800 . . no
O8 H39B 2.7600 . . no
O9 H85 2.7500 . . no
O9 H47 2.6200 . . no
O10 H7 2.7600 . 2_545 no
O10 H40B 2.8200 . . no
O10 H49 2.6700 . . no
O10 H39B 2.5900 . . no
O10 H1N 1.9200 . 2_545 no
O10 H47 2.7000 . . no
O11 H2N 2.4300 . 2_545 no
O11 H2 2.5800 . 2_545 no
O11 H54A 2.6000 . . no
O11 H7 2.8600 . 2_545 no
O11 H18 2.7800 . 2_545 no
O11 H54B 2.6800 . . no
O11 H108 2.7600 . 2_545 no
O12 H51A 2.6300 . . no
O13 H97 2.9200 . 2_444 no
O13 H60 2.6700 . . no
O14 H63B 2.7200 . . no
O14 H68C 2.3500 . . no
O14 H69C 2.4800 . . no
O14 H9N 2.0800 . . no
O14 H79 2.4200 . . no
O15 H94B 2.3600 . 2_444 no
O16 H10N 2.1200 . . no
O16 H71 2.6300 . . no
O16 H63A 2.4000 . . no
O16 H90B 2.5400 . . no
O16 H9N 2.8400 . . no
O17 H77B 2.6400 . . no
O17 H10 2.2800 . . no
O17 H72 2.6200 . . no
O17 H11N 2.2200 . . no
O17 H10N 2.8700 . . no
O18 H68C 2.8900 . . no
O18 H81 2.5200 . . no
O18 H9N 2.8700 . . no
O18 H52C 2.8700 . 1_455 no
O18 H69C 2.8200 . . no
O19 H11N 2.8100 . . no
O19 H106 2.6800 . . no
O19 H105 2.4200 . . no
O19 H12N 2.0600 . . no
O19 H87 2.7200 . . no
O19 H77A 2.4800 . . no
O20 H89B 2.4700 . . no
O20 H93A 2.8000 . . no
O20 H20C 2.8100 . . no
O21 H97 2.6100 . . no
O21 H8A 2.7600 . 1_454 no
O22 H61 2.5500 . 2_454 no
O22 H97 2.6900 . . no
O22 H7N 2.1700 . 2_454 no
O22 H93A 2.5300 . . no
O22 H1 2.5000 . . no
O23 H108 2.6100 . . no
O23 H20C 2.5400 . . no
O23 H108 2.6300 . . no
O24 H10 2.5800 . . no
O24 H105 2.8600 . . no
O24 H56 2.5200 . 2_454 no
N1 N2 2.724(6) . . no
N1 O1 3.094(5) . . no
N1 O10 2.796(5) . 2_555 no
N2 C2 3.442(6) . . no
N2 O2 3.121(6) . . no
N2 C11 3.076(7) . . no
N2 N3 2.767(5) . . no
N2 N1 2.724(6) . . no
N2 O11 3.104(5) . 2_555 no
N3 N4 2.750(5) . . no
N3 O4 2.893(4) . . no
N3 N2 2.767(5) . . no
N3 O2 3.111(5) . . no
N3 C19 3.393(7) . . no
N3 C16 2.978(5) . . no
N4 C21 2.935(6) . . no
N4 O4 2.979(5) . . no
N4 O5 2.924(5) . . no
N4 N3 2.750(5) . . no
N4 N5 2.802(6) . . no
N4 C26 3.249(6) . . no
N5 N4 2.802(6) . . no
N5 C32 2.994(6) . . no
N5 O5 3.138(5) . . no
N5 N6 2.773(6) . . no
N5 O7 2.901(5) . . no
N6 O7 2.989(4) . . no
N6 N5 2.773(6) . . no
N6 C37 2.981(7) . . no
N6 O12 2.740(5) . . no
N6 C42 3.234(7) . . no
N6 C47 3.258(7) . . no
N6 O8 3.071(6) . . no
N7 N8 2.813(6) . . no
N7 O22 3.043(5) . 2_444 no
N7 O13 3.214(6) . . no
N8 N9 2.763(5) . . no
N8 N7 2.813(6) . . no
N8 O14 3.044(5) . . no
N8 C65 3.083(7) . . no
N8 C55 3.351(6) . . no
N9 O14 2.925(5) . . no
N9 C70 3.032(6) . . no
N9 N10 2.756(6) . . no
N9 O16 2.949(5) . . no
N9 N8 2.763(5) . . no
N9 O18 2.985(4) . . no
N10 N9 2.756(6) . . no
N10 N11 2.794(5) . . no
N10 O16 2.994(4) . . no
N10 C75 2.956(6) . . no
N10 O17 2.958(5) . . no
N11 O17 3.099(5) . . no
N11 O19 2.932(5) . . no
N11 N10 2.794(5) . . no
N11 C86 3.023(6) . . no
N11 N12 2.764(6) . . no
N12 C91 3.066(6) . . no
N12 O20 3.172(5) . . no
N12 C96 3.303(6) . . no
N12 N11 2.764(6) . . no
N12 O19 2.938(5) . . no
N12 O23 2.832(6) . . no
N1 H8B 2.7900 . . no
N1 H2N 2.3400 . . no
N2 H3N 2.4100 . . no
N2 H19B 2.7100 . . no
N3 H19A 2.9000 . . no
N3 H4N 2.3800 . . no
N4 H5N 2.4600 . . no
N4 H36A 2.6700 . . no
N4 H35B 2.7500 . . no
N5 H6N 2.4400 . . no
N6 H52A 2.7500 . . no
N6 H51B 2.7200 . . no
N7 H8N 2.5000 . . no
N7 H64B 2.9100 . . no
N8 H9N 2.4000 . . no
N8 H74B 2.7300 . . no
N8 H73A 2.8200 . . no
N9 H78B 2.9100 . . no
N9 H10N 2.3900 . . no
N10 H11N 2.4400 . . no
N10 H90B 2.8400 . . no
N11 H12N 2.3900 . . no
N12 H105 2.7800 . . no
N12 H106 2.5900 . . no
C1 O4 3.162(5) . . no
C2 C16 3.226(7) . . no
C2 N2 3.442(6) . . no
C3 Br5 3.669(6) . . no
C6 C16 3.593(7) . . no
C6 C9 3.529(9) . . no
C9 O2 3.129(5) . . no
C9 C6 3.529(9) . . no
C11 N2 3.076(7) . . no
C13 O2 2.999(8) . . no
C14 O2 3.066(10) . . no
C16 C2 3.226(7) . . no
C16 O2 2.923(6) . . no
C16 N3 2.978(5) . . no
C16 C6 3.593(7) . . no
C19 N3 3.393(7) . . no
C20 O5 3.082(6) . . no
C20 C84 3.502(8) . . no
C20 O23 3.270(7) . . no
C21 O4 2.943(5) . . no
C21 N4 2.935(6) . . no
C23 O5 3.113(5) . . no
C23 C43 3.414(7) . . no
C23 C44 3.394(7) . . no
C24 C106 3.543(8) . 1_655 no
C24 C77 3.578(6) . 1_655 no
C26 N4 3.249(6) . . no
C26 O7 3.321(5) . . no
C27 O7 3.022(5) . . no
C27 C82 3.551(7) . 1_655 no
C27 C32 3.026(6) . . no
C27 C81 3.538(6) . 1_655 no
C28 Br4 3.716(5) . 1_656 no
C32 C27 3.026(6) . . no
C32 N5 2.994(6) . . no
C32 O5 2.806(5) . . no
C35 O4 3.284(7) . . no
C36 O4 3.340(7) . . no
C37 N6 2.981(7) . . no
C37 O7 3.018(7) . . no
C39 O8 3.058(8) . . no
C40 C85 3.543(8) . . no
C40 O10 3.074(7) . . no
C41 C85 3.474(8) . . no
C42 N6 3.234(7) . . no
C43 C23 3.414(7) . . no
C44 C23 3.394(7) . . no
C47 N6 3.258(7) . . no
C47 O1 3.366(6) . 2_545 no
C47 C48 3.042(7) . . no
C47 O10 3.259(7) . . no
C48 O12 3.035(6) . . no
C48 O8 2.832(6) . . no
C48 C47 3.042(7) . . no
C51 C108 3.527(10) . 2_545 no
C51 O7 3.393(6) . . no
C51 O12 3.205(7) . . no
C53 C108 3.537(9) . 2_545 no
C53 O10 2.677(6) . . no
C55 O16 3.260(5) . . no
C55 N8 3.351(6) . . no
C56 O24 3.328(9) . 2_444 no
C56 C70 3.506(8) . . no
C60 O16 3.212(7) . . no
C60 C70 3.280(8) . . no
C63 O14 3.194(7) . . no
C64 O1 3.277(7) . 2_545 no
C65 N8 3.083(7) . . no
C68 O14 2.930(12) . . no
C69 O14 3.039(11) . . no
C70 C60 3.280(8) . . no
C70 N9 3.032(6) . . no
C70 O14 2.782(6) . . no
C70 C56 3.506(8) . . no
C75 O16 2.908(5) . . no
C75 N10 2.956(6) . . no
C77 C24 3.578(6) . 1_455 no
C77 C81 3.401(6) . . no
C77 O17 3.158(5) . . no
C78 C81 3.418(6) . . no
C79 O14 3.204(5) . . no
C80 O19 3.038(5) . . no
C81 C77 3.401(6) . . no
C81 C27 3.538(6) . 1_455 no
C81 C78 3.418(6) . . no
C82 Br4 3.388(5) . 1_556 no
C82 C27 3.551(7) . 1_455 no
C82 C105 3.583(8) . . no
C83 Br4 3.569(5) . 1_556 no
C84 C20 3.502(8) . . no
C85 C86 3.107(6) . . no
C85 C40 3.543(8) . . no
C85 O19 3.269(6) . . no
C85 O9 3.314(7) . . no
C85 C41 3.474(8) . . no
C86 N11 3.023(6) . . no
C86 O17 2.821(5) . . no
C86 C85 3.107(6) . . no
C89 O20 3.094(7) . . no
C90 O16 3.294(6) . . no
C90 Br2 3.520(5) . 1_454 no
C91 O19 2.926(5) . . no
C91 N12 3.066(6) . . no
C93 O20 2.985(8) . . no
C94 O15 3.278(7) . 2_454 no
C94 O22 3.201(7) . . no
C96 N12 3.303(6) . . no
C97 C102 3.141(7) . . no
C97 O22 3.277(7) . . no
C101 O17 3.170(6) . . no
C102 C97 3.141(7) . . no
C102 O23 3.266(6) . . no
C102 O20 2.943(5) . . no
C105 O19 3.231(7) . . no
C105 C82 3.583(8) . . no
C105 O24 3.339(7) . . no
C106 C24 3.543(8) . 1_455 no
C106 O6 3.369(7) . 1_455 no
C6 H9A 3.0900 . . no
C107 O22 3.120(7) . . no
C108 C53 3.537(9) . 2_555 no
C108 C51 3.527(10) . 2_555 no
C8 H64B 2.9000 . 2_555 no
C11 H9B 2.7500 . . no
C11 H14B 2.7400 . . no
C11 H13A 2.8100 . . no
C11 H2N 2.7200 . . no
C13 H106 3.0300 . 1_655 no
C14 H10 2.8000 . 1_655 no
C15 H39B 3.0900 . 2_555 no
C16 H3N 2.5600 . . no
C19 H2N 2.8200 . . no
C20 H87 2.8700 . . no
C21 H19A 2.6500 . . no
C21 H20B 2.7700 . . no
C21 H23B 2.8500 . . no
C21 H4N 2.5300 . . no
C23 H43 3.0100 . . no
C23 H44 2.9900 . . no
C24 H106 2.9300 . 1_655 no
C24 H78A 2.9400 . 1_655 no
C25 H106 2.9900 . 1_655 no
C27 H81 2.9000 . 1_655 no
C27 H82 2.9400 . 1_655 no
C28 H82 2.9400 . 1_655 no
C30 H94A 3.0000 . 1_656 no
C32 H27 2.9300 . . no
C32 H5N 2.5600 . . no
C35 H4N 2.8400 . . no
C36 H4N 2.8600 . . no
C37 H35A 2.6700 . . no
C37 H6N 2.6300 . . no
C41 H85 2.8800 . . no
C43 H23A 2.7000 . . no
C44 H23A 2.6400 . . no
C46 H64A 2.8400 . . no
C48 H47 2.8500 . . no
C51 H6N 2.8200 . . no
C51 H108 2.8500 . 2_545 no
C52 H6N 2.9100 . . no
C53 H108 3.0100 . 2_545 no
C53 H51A 2.8500 . . no
C54 H108 3.0900 . 2_545 no
C59 H15B 3.0800 . 2_544 no
C60 H15B 2.9800 . 2_544 no
C64 H97 3.0900 . 2_444 no
C65 H68C 2.7900 . . no
C65 H63B 2.7900 . . no
C65 H9N 2.9700 . . no
C65 H69C 2.7700 . . no
C65 H8N 2.7900 . . no
C70 H9N 2.6300 . . no
C73 H8N 3.0500 . . no
C74 H8N 2.8000 . . no
C75 H77B 2.8400 . . no
C75 H74A 2.7400 . . no
C75 H10N 2.5600 . . no
C77 H24A 2.8900 . 1_455 no
C77 H81 3.0700 . . no
C78 H69C 3.0800 . . no
C78 H52C 3.0900 . 1_455 no
C78 H81 2.8500 . . no
C78 H24A 2.9600 . 1_455 no
C80 H77A 3.0200 . . no
C81 H77A 2.9500 . . no
C82 H105 2.8900 . . no
C84 H20A 2.9100 . . no
C84 H41 2.8100 . . no
C85 H41 2.7300 . . no
C85 H40A 3.0000 . . no
C86 H85 3.0400 . . no
C86 H11N 2.6200 . . no
C86 H12N 3.0600 . . no
C90 H10N 2.9500 . . no
C91 H93B 2.9400 . . no
C91 H12N 2.6600 . . no
C91 H90A 2.6400 . . no
C91 H89B 2.8600 . . no
C94 H30 2.8600 . 1_454 no
C94 H67B 2.8700 . 2_454 no
C98 H106 2.9900 . . no
C99 H5 2.9000 . 1_454 no
C99 H106 3.0300 . . no
C101 H36C 3.0400 . 1_454 no
C102 H97 2.9000 . . no
C105 H12N 2.9300 . . no
C106 H24B 3.0100 . 1_455 no
C106 H12N 2.8200 . . no
C107 H105 3.0100 . . no
C107 H105 2.6400 . . no
C108 H56 2.9100 . 2_454 no
C108 H51A 2.7900 . 2_555 no
C108 H54A 3.0700 . 2_555 no
H1 H106 2.5500 . . no
H1 O22 2.5000 . . no
H10 O24 2.5800 . . no
H10 H95 2.3400 . . no
H10 H14B 2.5000 . 1_455 no
H10 C14 2.8000 . 1_455 no
H10 H14A 2.2600 . 1_455 no
H10 O17 2.2800 . . no
H1N H7 2.1300 . . no
H1N O10 1.9200 . 2_555 no
H2 H7 2.4000 . . no
H2 O11 2.5800 . 2_555 no
H2N N1 2.3400 . . no
H2N C11 2.7200 . . no
H2N C19 2.8200 . . no
H2N H18 2.3300 . . no
H2N H19B 2.3100 . . no
H2N O11 2.4300 . 2_555 no
H3 Br5 3.1900 . . no
H105 C107 3.0100 . . no
H105 H12N 2.4000 . . no
H105 H20A 2.5700 . . no
H105 C82 2.8900 . . no
H105 H106 2.2900 . . no
H105 O24 2.8600 . . no
H105 O19 2.4200 . . no
H105 N12 2.7800 . . no
H105 C107 2.6400 . . no
H3N H25 2.1700 . . no
H3N N2 2.4100 . . no
H3N C16 2.5600 . . no
H3N O2 2.2400 . . no
H3N O4 2.7500 . . no
H4N N3 2.3800 . . no
H4N O4 2.1000 . . no
H4N O5 2.8200 . . no
H4N C36 2.8600 . . no
H4N H35B 2.2900 . . no
H4N H36A 2.3200 . . no
H4N C21 2.5300 . . no
H4N C35 2.8400 . . no
H5 Br6 3.2100 . 1_656 no
H5 C99 2.9000 . 1_656 no
H106 C13 3.0300 . 1_455 no
H106 O19 2.6800 . . no
H106 N12 2.5900 . . no
H106 C98 2.9900 . . no
H106 H77A 2.4600 . . no
H106 C99 3.0300 . . no
H106 H12N 2.2700 . . no
H106 H25 2.5400 . 1_455 no
H106 H1 2.5500 . . no
H106 H13B 2.5000 . 1_455 no
H106 O6 2.5300 . 1_455 no
H106 C24 2.9300 . 1_455 no
H106 C25 2.9900 . 1_455 no
H106 H24B 2.5200 . 1_455 no
H106 H105 2.2900 . . no
H5N O7 2.7300 . . no
H5N N4 2.4600 . . no
H5N C32 2.5600 . . no
H5N H41 2.3400 . . no
H5N O5 2.2600 . . no
H6 O1 2.5600 . . no
H6N O7 2.1100 . . no
H6N H52A 2.3800 . . no
H6N C51 2.8200 . . no
H6N C52 2.9100 . . no
H6N C37 2.6300 . . no
H6N H51B 2.2800 . . no
H6N N5 2.4400 . . no
H7 H1N 2.1300 . . no
H7 H49 2.4300 . 2_555 no
H7 O10 2.7600 . 2_555 no
H7 H2 2.4000 . . no
H7 O11 2.8600 . 2_555 no
H108 H54A 2.4800 . 2_555 no
H108 C53 3.0100 . 2_555 no
H108 H51A 2.2800 . 2_555 no
H108 C54 3.0900 . 2_555 no
H108 C51 2.8500 . 2_555 no
H108 O23 2.6300 . . no
H108 O11 2.7600 . 2_555 no
H108 O23 2.6100 . . no
H7N H61 2.1100 . . no
H7N O22 2.1700 . 2_444 no
H8A O21 2.7600 . 1_656 no
H8A H64B 2.3100 . 2_555 no
H8B N1 2.7900 . . no
H8N N7 2.5000 . . no
H8N C65 2.7900 . . no
H8N C73 3.0500 . . no
H8N H74B 2.2500 . . no
H8N C74 2.8000 . . no
H8N H73A 2.5600 . . no
H9A O4 2.4900 . . no
H9A C6 3.0900 . . no
H9B C11 2.7500 . . no
H9B O2 2.5800 . . no
H9B H31 2.3700 . . no
H9N H79 2.2500 . . no
H9N O18 2.8700 . . no
H9N C70 2.6300 . . no
H9N O16 2.8400 . . no
H9N O14 2.0800 . . no
H9N C65 2.9700 . . no
H9N N8 2.4000 . . no
H10N O16 2.1200 . . no
H10N N9 2.3900 . . no
H10N C90 2.9500 . . no
H10N C75 2.5600 . . no
H10N O17 2.8700 . . no
H10N H88 2.3400 . . no
H10N H90B 2.4600 . . no
H11N H95 2.2400 . . no
H11N O19 2.8100 . . no
H11N O17 2.2200 . . no
H11N N10 2.4400 . . no
H11N C86 2.6200 . . no
H12N C91 2.6600 . . no
H12N H106 2.2700 . . no
H12N C105 2.9300 . . no
H12N C86 3.0600 . . no
H12N N11 2.3900 . . no
H12N C106 2.8200 . . no
H12N H105 2.4000 . . no
H12N O19 2.0600 . . no
H13A C11 2.8100 . . no
H13A O2 2.4000 . . no
H13A H14B 2.5100 . . no
H13B H14A 2.4900 . . no
H13B H106 2.5000 . 1_655 no
H13B H15B 2.5400 . . no
H13C H15A 2.4800 . . no
H14A H15B 2.5600 . . no
H14A H13B 2.4900 . . no
H14A H10 2.2600 . 1_655 no
H14B O2 2.4900 . . no
H14B H10 2.5000 . 1_655 no
H14B H13A 2.5100 . . no
H14B C11 2.7400 . . no
H14C H15C 2.4300 . . no
H15A H13C 2.4800 . . no
H15B H13B 2.5400 . . no
H15B C59 3.0800 . 2_554 no
H15B C60 2.9800 . 2_554 no
H15B H14A 2.5600 . . no
H15C H39B 2.3500 . 2_555 no
H15C H14C 2.4300 . . no
H17 O4 2.8500 . . no
H17 H20A 2.4400 . . no
H18 O11 2.7800 . 2_555 no
H18 H2N 2.3300 . . no
H19A C21 2.6500 . . no
H19A N3 2.9000 . . no
H19B N2 2.7100 . . no
H19B H2N 2.3100 . . no
H19C H20C 2.4600 . . no
H20A H17 2.4400 . . no
H20A H105 2.5700 . . no
H20A C84 2.9100 . . no
H20B C21 2.7700 . . no
H20B O5 2.4500 . . no
H20B H87 2.3500 . . no
H20C H19C 2.4600 . . no
H20C H87 2.5900 . . no
H20C O20 2.8100 . . no
H20C O23 2.5400 . . no
H23A O7 2.3700 . . no
H23A C44 2.6400 . . no
H23A H43 2.5300 . . no
H23A H44 2.4200 . . no
H23A C43 2.7000 . . no
H23B C21 2.8500 . . no
H23B O5 2.7900 . . no
H24A H78A 2.4000 . 1_655 no
H24A C78 2.9600 . 1_655 no
H24A C77 2.8900 . 1_655 no
H24B Br6 3.0700 . 1_655 no
H24B H106 2.5200 . 1_655 no
H24B C106 3.0100 . 1_655 no
H24B H25 2.4400 . . no
H25 H24B 2.4400 . . no
H25 O2 2.6000 . . no
H25 H31 2.3300 . . no
H25 H106 2.5400 . 1_655 no
H25 H3N 2.1700 . . no
H27 O6 2.6400 . . no
H27 O7 2.5800 . . no
H27 H81 2.5000 . 1_655 no
H27 C32 2.9300 . . no
H28 Br4 3.0600 . 1_656 no
H30 H94A 2.0600 . 1_656 no
H30 C94 2.8600 . 1_656 no
H31 H9B 2.3700 . . no
H31 O2 2.6700 . . no
H31 H25 2.3300 . . no
H33 O7 2.6500 . . no
H33 H36B 2.4600 . . no
H34 O8 2.5800 . . no
H35A C37 2.6700 . . no
H35B H4N 2.2900 . . no
H35B N4 2.7500 . . no
H35B O4 2.4300 . . no
H35C H36C 2.4900 . . no
H36A N4 2.6700 . . no
H36A H4N 2.3200 . . no
H36A O4 2.5100 . . no
H36B H33 2.4600 . . no
H36C H35C 2.4900 . . no
H36C C101 3.0400 . 1_656 no
H39B C15 3.0900 . 2_545 no
H39B O8 2.7600 . . no
H39B O10 2.5900 . . no
H39B H15C 2.3500 . 2_545 no
H40A C85 3.0000 . . no
H40B O10 2.8200 . . no
H41 H43 2.3500 . . no
H41 H84 2.3800 . . no
H41 H85 2.1900 . . no
H41 C85 2.7300 . . no
H41 H5N 2.3400 . . no
H41 C84 2.8100 . . no
H43 O5 2.7800 . . no
H43 H41 2.3500 . . no
H43 C23 3.0100 . . no
H43 H23A 2.5300 . . no
H44 C23 2.9900 . . no
H44 H23A 2.4200 . . no
H46 H64A 2.5100 . . no
H47 O1 2.5700 . 2_545 no
H47 O9 2.6200 . . no
H47 O10 2.7000 . . no
H47 C48 2.8500 . . no
H49 H52B 2.4100 . . no
H49 H7 2.4300 . 2_545 no
H49 O10 2.6700 . . no
H51A O12 2.6300 . . no
H51A C53 2.8500 . . no
H51A C108 2.7900 . 2_545 no
H51A H108 2.2800 . 2_545 no
H51B N6 2.7200 . . no
H51B H6N 2.2800 . . no
H51B O7 2.5200 . . no
H51C H52C 2.4200 . . no
H52A N6 2.7500 . . no
H52A H6N 2.3800 . . no
H52A O7 2.6300 . . no
H52B H49 2.4100 . . no
H52B H69A 2.5100 . 1_655 no
H52C C78 3.0900 . 1_655 no
H52C O18 2.8700 . 1_655 no
H52C H51C 2.4200 . . no
H54A H108 2.4800 . 2_545 no
H54A C108 3.0700 . 2_545 no
H54A O11 2.6000 . . no
H54B O11 2.6800 . . no
H56 H61 2.3000 . . no
H56 O24 2.5200 . 2_444 no
H56 C108 2.9100 . 2_444 no
H60 O13 2.6700 . . no
H61 H56 2.3000 . . no
H61 O22 2.5500 . 2_444 no
H61 H7N 2.1100 . . no
H63A O16 2.4000 . . no
H63B C65 2.7900 . . no
H63B O14 2.7200 . . no
H64A C46 2.8400 . . no
H64A H46 2.5100 . . no
H64B C8 2.9000 . 2_545 no
H64B H8A 2.3100 . 2_545 no
H64B O1 2.7300 . 2_545 no
H64B N7 2.9100 . . no
H64B H97 2.4500 . 2_444 no
H67A H68B 2.5500 . . no
H67B H68A 2.5500 . . no
H67B C94 2.8700 . 2_444 no
H67B H94A 2.6000 . 2_444 no
H67B H94B 2.5400 . 2_444 no
H67C H69B 2.4600 . . no
H68A H67B 2.5500 . . no
H68B H67A 2.5500 . . no
H68C O14 2.3500 . . no
H68C H69C 2.4900 . . no
H68C C65 2.7900 . . no
H68C O18 2.8900 . . no
H69A H52B 2.5100 . 1_455 no
H69B H67C 2.4600 . . no
H69C O14 2.4800 . . no
H69C C78 3.0800 . . no
H69C O18 2.8200 . . no
H69C C65 2.7700 . . no
H69C H78B 2.4700 . . no
H69C H68C 2.4900 . . no
H71 Br2 3.1100 . 1_454 no
H71 O16 2.6300 . . no
H71 H73B 2.4200 . . no
H72 O17 2.6200 . . no
H73A N8 2.8200 . . no
H73A H8N 2.5600 . . no
H73B H71 2.4200 . . no
H73C H74C 2.4800 . . no
H74A C75 2.7400 . . no
H74B N8 2.7300 . . no
H74B H8N 2.2500 . . no
H74C H73C 2.4800 . . no
H77A O6 2.8100 . 1_455 no
H77A C81 2.9500 . . no
H77A O19 2.4800 . . no
H77A C80 3.0200 . . no
H77A H106 2.4600 . . no
H77B C75 2.8400 . . no
H77B O17 2.6400 . . no
H78A H24A 2.4000 . 1_455 no
H78A O6 2.7000 . 1_455 no
H78A C24 2.9400 . 1_455 no
H78B N9 2.9100 . . no
H78B H69C 2.4700 . . no
H79 H9N 2.2500 . . no
H79 H85 2.4300 . . no
H79 O14 2.4200 . . no
H81 C27 2.9000 . 1_455 no
H81 O6 2.8900 . 1_455 no
H81 O18 2.5200 . . no
H81 C78 2.8500 . . no
H81 H27 2.5000 . 1_455 no
H81 C77 3.0700 . . no
H82 C27 2.9400 . 1_455 no
H82 C28 2.9400 . 1_455 no
H84 O5 2.7200 . . no
H84 H41 2.3800 . . no
H85 C86 3.0400 . . no
H85 H41 2.1900 . . no
H85 H79 2.4300 . . no
H85 O9 2.7500 . . no
H85 C41 2.8800 . . no
H87 H20B 2.3500 . . no
H87 O19 2.7200 . . no
H87 C20 2.8700 . . no
H87 H20C 2.5900 . . no
H87 H89A 2.4300 . . no
H88 H10N 2.3400 . . no
H89A H87 2.4300 . . no
H89B O20 2.4700 . . no
H89B C91 2.8600 . . no
H89C H90C 2.4200 . . no
H90A C91 2.6400 . . no
H90A Br2 3.1600 . 1_454 no
H90A Br1 3.2100 . 1_554 no
H90B O16 2.5400 . . no
H90B N10 2.8400 . . no
H90B Br2 3.0300 . 1_454 no
H90B H10N 2.4600 . . no
H90C H89C 2.4200 . . no
H93A O20 2.8000 . . no
H93A O22 2.5300 . . no
H93B C91 2.9400 . . no
H94A C30 3.0000 . 1_454 no
H94A H30 2.0600 . 1_454 no
H94A H67B 2.6000 . 2_454 no
H94B O15 2.3600 . 2_454 no
H94B H67B 2.5400 . 2_454 no
H95 H11N 2.2400 . . no
H95 H10 2.3400 . . no
H97 O22 2.6900 . . no
H97 C102 2.9000 . . no
H97 C64 3.0900 . 2_454 no
H97 H64B 2.4500 . 2_454 no
H97 O13 2.9200 . 2_454 no
H97 O21 2.6100 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O10 0.8800 1.9200 2.796(5) 173.00 2_555 yes
N2 H2N N1 0.8800 2.3400 2.724(6) 107.00 . yes
N2 H2N O11 0.8800 2.4300 3.104(5) 134.00 2_555 yes
N3 H3N O2 0.8800 2.2400 3.111(5) 169.00 . yes
N3 H3N N2 0.8800 2.4100 2.767(5) 105.00 . yes
N4 H4N O4 0.8800 2.1000 2.979(5) 173.00 . yes
N4 H4N N3 0.8800 2.3800 2.750(5) 105.00 . yes
N5 H5N O5 0.8800 2.2600 3.138(5) 176.00 . yes
N5 H5N N4 0.8800 2.4600 2.802(6) 104.00 . yes
N6 H6N O7 0.8800 2.1100 2.989(4) 176.00 . yes
N6 H6N N5 0.8800 2.4400 2.773(6) 103.00 . yes
N7 H7N O22 0.8800 2.1700 3.043(5) 170.00 2_444 yes
N8 H8N N7 0.8800 2.5000 2.813(6) 102.00 . yes
N9 H9N O14 0.8800 2.0800 2.925(5) 160.00 . yes
N9 H9N N8 0.8800 2.4000 2.763(5) 105.00 . yes
N10 H10N O16 0.8800 2.1200 2.994(4) 172.00 . yes
N10 H10N N9 0.8800 2.3900 2.756(6) 106.00 . yes
N11 H11N O17 0.8800 2.2200 3.099(5) 174.00 . yes
N11 H11N N10 0.8800 2.4400 2.794(5) 104.00 . yes
N12 H12N O19 0.8800 2.0600 2.938(5) 172.00 . yes
N12 H12N N11 0.8800 2.3900 2.764(6) 106.00 . yes
C101 H10 O17 0.9500 2.2800 3.170(6) 155.00 . yes
C2 H2 O11 0.9500 2.5800 3.476(5) 158.00 2_555 yes
C105 H105 O19 0.9800 2.4200 3.231(7) 140.00 . yes
C106 H106 O6 0.9800 2.5300 3.369(7) 144.00 1_455 yes
C9 H9A O4 0.9900 2.4900 2.829(6) 100.00 . yes
C9 H9B O2 0.9900 2.5800 3.129(5) 115.00 . yes
C13 H13A O2 0.9800 2.4000 2.999(8) 119.00 . yes
C14 H14B O2 0.9800 2.4900 3.066(10) 118.00 . yes
C20 H20B O5 0.9800 2.4500 3.082(6) 122.00 . yes
C20 H20C O23 0.9800 2.5400 3.270(7) 132.00 . yes
C23 H23A O7 0.9900 2.3700 2.820(5) 107.00 . yes
C25 H25 O2 1.0000 2.6000 3.476(5) 146.00 . yes
C27 H27 O7 0.9500 2.5800 3.022(5) 108.00 . yes
C34 H34 O8 1.0000 2.5800 2.920(6) 100.00 . yes
C35 H35B O4 0.9800 2.4300 3.284(7) 145.00 . yes
C36 H36A O4 0.9800 2.5100 3.340(7) 142.00 . yes
C47 H47 O1 0.9500 2.5700 3.366(6) 141.00 2_545 yes
C51 H51B O7 0.9800 2.5200 3.393(6) 149.00 . yes
C56 H56 O24 0.9500 2.5200 3.328(9) 142.00 2_444 yes
C61 H61 O22 1.0000 2.5500 3.457(6) 150.00 2_444 yes
C63 H63A O16 0.9900 2.4000 2.791(6) 103.00 . yes
C68 H68C O14 0.9800 2.3500 2.930(12) 117.00 . yes
C69 H69C O14 0.9800 2.4800 3.039(11) 116.00 . yes
C77 H77A O19 0.9900 2.4800 2.826(5) 100.00 . yes
C79 H79 O14 1.0000 2.4200 3.204(5) 135.00 . yes
C89 H89B O20 0.9800 2.4700 3.094(7) 122.00 . yes
C90 H90B O16 0.9800 2.5400 3.294(6) 134.00 . yes
C94 H94B O15 0.9900 2.3600 3.278(7) 154.00 2_454 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 C7 C10 -4.1(5) . . . . no
C7 O1 C8 C9 -21.1(5) . . . . no
C8 O1 C7 C1 120.8(4) . . . . no
C11 O3 C12 C14 -61.3(7) . . . . no
C11 O3 C12 C15 -176.9(5) . . . . no
C11 O3 C12 C13 65.0(8) . . . . no
C12 O3 C11 N1 169.7(5) . . . . no
C12 O3 C11 O2 -11.3(9) . . . . no
C24 O6 C25 C26 166.9(4) . . . . no
C24 O6 C25 C22 42.1(4) . . . . no
C25 O6 C24 C23 -48.0(4) . . . . no
C40 O9 C41 C38 26.7(6) . . . . no
C40 O9 C41 C42 155.0(4) . . . . no
C41 O9 C40 C39 -7.9(6) . . . . no
C54 O12 C53 C49 173.4(5) . . . . no
C54 O12 C53 O11 -8.9(8) . . . . no
C61 O13 C64 C63 -27.9(6) . . . . no
C64 O13 C61 C62 7.0(5) . . . . no
C64 O13 C61 C55 131.8(4) . . . . no
C65 O15 C66 C68 -65.2(8) . . . . no
C66 O15 C65 N7 -167.6(6) . . . . no
C65 O15 C66 C69 60.3(9) . . . . no
C65 O15 C66 C67 177.5(8) . . . . no
C66 O15 C65 O14 12.2(10) . . . . no
C78 O18 C79 C80 104.5(4) . . . . no
C78 O18 C79 C76 -18.6(4) . . . . no
C79 O18 C78 C77 -6.0(4) . . . . no
C95 O21 C94 C93 -9.6(6) . . . . no
C94 O21 C95 C96 153.4(4) . . . . no
C94 O21 C95 C92 24.2(5) . . . . no
C108 O24 C107 C103 176.2(5) . . . . no
C108 O24 C107 O23 -1.6(8) . . . . no
C11 N1 C10 C9 67.9(6) . . . . no
C11 N1 C10 C7 176.7(4) . . . . no
C10 N1 C11 O2 4.5(8) . . . . no
C10 N1 C11 O3 -176.4(4) . . . . no
C11 N1 C10 C16 -59.7(6) . . . . no
C16 N2 C17 C21 -55.7(6) . . . . no
C17 N2 C16 C10 -177.7(4) . . . . no
C16 N2 C17 C18 179.8(4) . . . . no
C17 N2 C16 O4 2.6(7) . . . . no
C22 N3 C21 O5 -4.4(6) . . . . no
C22 N3 C21 C17 175.7(4) . . . . no
C21 N3 C22 C32 -52.9(5) . . . . no
C21 N3 C22 C23 73.2(5) . . . . no
C21 N3 C22 C25 -174.9(4) . . . . no
C32 N4 C33 C34 170.5(5) . . . . no
C33 N4 C32 C22 -175.5(4) . . . . no
C32 N4 C33 C37 -63.5(6) . . . . no
C33 N4 C32 O7 0.7(7) . . . . no
C38 N5 C37 O8 -10.8(8) . . . . no
C37 N5 C38 C48 -52.8(7) . . . . no
C37 N5 C38 C41 -174.4(5) . . . . no
C37 N5 C38 C39 73.4(6) . . . . no
C38 N5 C37 C33 165.3(5) . . . . no
C49 N6 C48 C38 -175.1(4) . . . . no
C48 N6 C49 C53 -51.3(6) . . . . no
C48 N6 C49 C50 -178.8(4) . . . . no
C49 N6 C48 O10 -1.1(7) . . . . no
C62 N7 C65 O14 1.9(9) . . . . no
C65 N7 C62 C61 -174.2(5) . . . . no
C65 N7 C62 C63 75.2(6) . . . . no
C62 N7 C65 O15 -178.4(5) . . . . no
C65 N7 C62 C70 -51.9(6) . . . . no
C71 N8 C70 C62 -174.4(4) . . . . no
C70 N8 C71 C72 171.4(4) . . . . no
C70 N8 C71 C75 -63.1(6) . . . . no
C71 N8 C70 O16 5.5(7) . . . . no
C75 N9 C76 C77 74.9(5) . . . . no
C75 N9 C76 C79 -174.5(4) . . . . no
C75 N9 C76 C86 -52.2(6) . . . . no
C76 N9 C75 C71 174.5(4) . . . . no
C76 N9 C75 O17 -3.6(7) . . . . no
C86 N10 C87 C91 -59.5(5) . . . . no
C86 N10 C87 C88 173.4(4) . . . . no
C87 N10 C86 C76 -174.4(4) . . . . no
C87 N10 C86 O19 3.8(6) . . . . no
C91 N11 C92 C102 -59.8(6) . . . . no
C91 N11 C92 C95 177.4(4) . . . . no
C92 N11 C91 C87 175.0(4) . . . . no
C91 N11 C92 C93 65.7(6) . . . . no
C92 N11 C91 O20 -5.0(7) . . . . no
C103 N12 C102 O22 3.1(7) . . . . no
C102 N12 C103 C104 158.2(5) . . . . no
C102 N12 C103 C107 -74.7(6) . . . . no
C103 N12 C102 C92 -172.3(4) . . . . no
C2 C1 C7 C10 -90.6(5) . . . . no
C2 C1 C7 O1 149.5(4) . . . . no
C2 C1 C6 C5 -1.5(7) . . . . no
C6 C1 C7 O1 -32.5(6) . . . . no
C6 C1 C2 C3 1.2(7) . . . . no
C6 C1 C7 C10 87.4(5) . . . . no
C7 C1 C6 C5 -179.6(5) . . . . no
C7 C1 C2 C3 179.3(5) . . . . no
C1 C2 C3 C4 -1.1(8) . . . . no
C2 C3 C4 Br1 -179.0(4) . . . . no
C2 C3 C4 C5 1.6(9) . . . . no
C3 C4 C5 C6 -1.9(9) . . . . no
Br1 C4 C5 C6 178.6(4) . . . . no
C4 C5 C6 C1 1.9(9) . . . . no
C1 C7 C10 N1 147.1(4) . . . . no
C1 C7 C10 C16 24.1(5) . . . . no
O1 C7 C10 C9 26.4(4) . . . . no
C1 C7 C10 C9 -96.5(4) . . . . no
O1 C7 C10 N1 -90.0(4) . . . . no
O1 C7 C10 C16 147.0(4) . . . . no
O1 C8 C9 C10 37.5(5) . . . . no
C8 C9 C10 N1 76.0(5) . . . . no
C8 C9 C10 C16 -157.4(4) . . . . no
C8 C9 C10 C7 -37.4(4) . . . . no
C9 C10 C16 N2 -157.3(4) . . . . no
C9 C10 C16 O4 22.4(6) . . . . no
C7 C10 C16 N2 90.0(5) . . . . no
N1 C10 C16 O4 149.0(4) . . . . no
C7 C10 C16 O4 -90.3(5) . . . . no
N1 C10 C16 N2 -30.7(5) . . . . no
N2 C17 C18 C20 -165.8(4) . . . . no
C18 C17 C21 O5 -74.8(5) . . . . no
N2 C17 C21 N3 -18.0(5) . . . . no
N2 C17 C21 O5 162.1(4) . . . . no
N2 C17 C18 C19 68.4(5) . . . . no
C18 C17 C21 N3 105.2(5) . . . . no
C21 C17 C18 C20 68.9(5) . . . . no
C21 C17 C18 C19 -57.0(5) . . . . no
C32 C22 C25 O6 99.6(4) . . . . no
C25 C22 C32 N4 95.7(5) . . . . no
C32 C22 C25 C26 -22.0(5) . . . . no
C23 C22 C25 O6 -19.5(4) . . . . no
N3 C22 C25 C26 100.3(4) . . . . no
N3 C22 C32 N4 -25.4(5) . . . . no
C23 C22 C32 O7 32.0(6) . . . . no
N3 C22 C32 O7 158.2(4) . . . . no
C32 C22 C23 C24 -126.5(4) . . . . no
C23 C22 C25 C26 -141.1(4) . . . . no
N3 C22 C25 O6 -138.2(3) . . . . no
C23 C22 C32 N4 -151.6(4) . . . . no
C25 C22 C23 C24 -8.4(4) . . . . no
C25 C22 C32 O7 -80.6(5) . . . . no
N3 C22 C23 C24 108.0(4) . . . . no
C22 C23 C24 O6 33.6(4) . . . . no
O6 C25 C26 C31 140.5(5) . . . . no
C22 C25 C26 C27 77.4(5) . . . . no
C22 C25 C26 C31 -100.9(6) . . . . no
O6 C25 C26 C27 -41.1(6) . . . . no
C27 C26 C31 C30 -2.4(11) . . . . no
C25 C26 C27 C28 -178.0(4) . . . . no
C31 C26 C27 C28 0.3(8) . . . . no
C25 C26 C31 C30 176.0(7) . . . . no
C26 C27 C28 C29 2.1(7) . . . . no
C27 C28 C29 Br2 180.0(4) . . . . no
C27 C28 C29 C30 -2.5(10) . . . . no
Br2 C29 C30 C31 178.0(7) . . . . no
C28 C29 C30 C31 0.5(13) . . . . no
C29 C30 C31 C26 2.0(13) . . . . no
C37 C33 C34 C35 -62.8(5) . . . . no
C37 C33 C34 C36 170.9(4) . . . . no
N4 C33 C37 O8 174.0(5) . . . . no
N4 C33 C37 N5 -2.2(7) . . . . no
N4 C33 C34 C36 -60.9(6) . . . . no
N4 C33 C34 C35 65.3(6) . . . . no
C34 C33 C37 O8 -58.3(7) . . . . no
C34 C33 C37 N5 125.5(5) . . . . no
N5 C38 C48 O10 156.3(5) . . . . no
C39 C38 C41 O9 -33.6(5) . . . . no
N5 C38 C41 O9 -154.2(4) . . . . no
C48 C38 C41 O9 83.6(5) . . . . no
N5 C38 C41 C42 84.0(5) . . . . no
C41 C38 C39 C40 28.3(5) . . . . no
N5 C38 C48 N6 -29.7(6) . . . . no
C39 C38 C41 C42 -155.5(4) . . . . no
C48 C38 C39 C40 -87.1(6) . . . . no
C39 C38 C48 N6 -157.0(5) . . . . no
C41 C38 C48 N6 93.3(5) . . . . no
C48 C38 C41 C42 -38.3(6) . . . . no
C41 C38 C48 O10 -80.8(6) . . . . no
C39 C38 C48 O10 28.9(7) . . . . no
N5 C38 C39 C40 147.3(5) . . . . no
C38 C39 C40 O9 -14.5(6) . . . . no
O9 C41 C42 C47 -44.9(7) . . . . no
C38 C41 C42 C47 75.5(6) . . . . no
O9 C41 C42 C43 136.7(5) . . . . no
C38 C41 C42 C43 -103.0(6) . . . . no
C43 C42 C47 C46 5.2(9) . . . . no
C47 C42 C43 C44 -3.0(9) . . . . no
C41 C42 C47 C46 -173.3(6) . . . . no
C41 C42 C43 C44 175.6(6) . . . . no
C42 C43 C44 C45 0.2(10) . . . . no
C43 C44 C45 C46 0.4(10) . . . . no
C43 C44 C45 Br3 -174.8(5) . . . . no
C44 C45 C46 C47 1.8(10) . . . . no
Br3 C45 C46 C47 177.0(5) . . . . no
C45 C46 C47 C42 -4.7(9) . . . . no
N6 C49 C50 C51 57.6(5) . . . . no
N6 C49 C50 C52 -67.3(5) . . . . no
C53 C49 C50 C51 -69.2(5) . . . . no
C53 C49 C50 C52 165.9(4) . . . . no
C50 C49 C53 O12 86.3(5) . . . . no
N6 C49 C53 O11 140.7(5) . . . . no
C50 C49 C53 O11 -91.4(5) . . . . no
N6 C49 C53 O12 -41.5(5) . . . . no
C56 C55 C61 C62 -107.2(6) . . . . no
C56 C55 C61 O13 133.8(5) . . . . no
C56 C55 C60 C59 1.7(9) . . . . no
C60 C55 C61 C62 74.5(6) . . . . no
C61 C55 C60 C59 180.0(6) . . . . no
C60 C55 C61 O13 -44.5(6) . . . . no
C60 C55 C56 C57 -2.8(10) . . . . no
C61 C55 C56 C57 178.9(7) . . . . no
C55 C56 C57 C58 3.6(13) . . . . no
C56 C57 C58 Br4 175.7(6) . . . . no
C56 C57 C58 C59 -3.4(14) . . . . no
Br4 C58 C59 C60 -176.7(6) . . . . no
C57 C58 C59 C60 2.5(13) . . . . no
C58 C59 C60 C55 -1.5(11) . . . . no
C55 C61 C62 C70 15.5(6) . . . . no
O13 C61 C62 N7 -101.0(4) . . . . no
C55 C61 C62 C63 -104.9(4) . . . . no
C55 C61 C62 N7 138.0(4) . . . . no
O13 C61 C62 C70 136.5(4) . . . . no
O13 C61 C62 C63 16.1(4) . . . . no
C61 C62 C63 C64 -31.4(5) . . . . no
C61 C62 C70 N8 83.3(5) . . . . no
C70 C62 C63 C64 -150.6(4) . . . . no
N7 C62 C70 N8 -36.9(6) . . . . no
C63 C62 C70 O16 17.0(6) . . . . no
C61 C62 C70 O16 -96.6(5) . . . . no
N7 C62 C70 O16 143.3(4) . . . . no
C63 C62 C70 N8 -163.2(5) . . . . no
N7 C62 C63 C64 83.0(5) . . . . no
C62 C63 C64 O13 37.3(5) . . . . no
C72 C71 C75 O17 -68.6(5) . . . . no
C75 C71 C72 C74 -67.8(5) . . . . no
N8 C71 C72 C73 -69.8(6) . . . . no
N8 C71 C72 C74 59.2(6) . . . . no
N8 C71 C75 O17 163.0(4) . . . . no
C75 C71 C72 C73 163.3(4) . . . . no
N8 C71 C75 N9 -15.2(6) . . . . no
C72 C71 C75 N9 113.3(5) . . . . no
C79 C76 C86 O19 -86.5(5) . . . . no
C77 C76 C79 C80 -86.8(4) . . . . no
N9 C76 C86 O19 153.4(4) . . . . no
C77 C76 C79 O18 35.7(4) . . . . no
C77 C76 C86 O19 27.3(6) . . . . no
C77 C76 C86 N10 -154.5(4) . . . . no
N9 C76 C79 C80 155.8(4) . . . . no
N9 C76 C79 O18 -81.8(4) . . . . no
C86 C76 C79 O18 156.7(3) . . . . no
C86 C76 C79 C80 34.3(5) . . . . no
N9 C76 C86 N10 -28.4(5) . . . . no
N9 C76 C77 C78 76.5(4) . . . . no
C79 C76 C77 C78 -38.2(4) . . . . no
C86 C76 C77 C78 -158.1(4) . . . . no
C79 C76 C86 N10 91.7(5) . . . . no
C76 C77 C78 O18 28.5(4) . . . . no
C76 C79 C80 C81 91.1(5) . . . . no
O18 C79 C80 C85 154.5(4) . . . . no
O18 C79 C80 C81 -26.8(6) . . . . no
C76 C79 C80 C85 -87.7(5) . . . . no
C81 C80 C85 C84 -0.3(7) . . . . no
C79 C80 C85 C84 178.5(4) . . . . no
C85 C80 C81 C82 0.0(7) . . . . no
C79 C80 C81 C82 -178.8(4) . . . . no
C80 C81 C82 C83 0.3(7) . . . . no
C81 C82 C83 Br5 -179.2(3) . . . . no
C81 C82 C83 C84 -0.2(7) . . . . no
Br5 C83 C84 C85 178.9(4) . . . . no
C82 C83 C84 C85 -0.1(7) . . . . no
C83 C84 C85 C80 0.4(8) . . . . no
N10 C87 C88 C89 -160.9(4) . . . . no
N10 C87 C88 C90 75.0(5) . . . . no
N10 C87 C91 O20 163.9(4) . . . . no
C88 C87 C91 O20 -70.3(5) . . . . no
C91 C87 C88 C89 71.8(5) . . . . no
C88 C87 C91 N11 109.8(5) . . . . no
N10 C87 C91 N11 -16.1(6) . . . . no
C91 C87 C88 C90 -52.2(5) . . . . no
C102 C92 C93 C94 -95.7(5) . . . . no
C95 C92 C93 C94 22.0(5) . . . . no
C102 C92 C95 C96 -32.2(6) . . . . no
C95 C92 C102 O22 -80.3(5) . . . . no
N11 C92 C95 O21 -146.7(4) . . . . no
C102 C92 C95 O21 90.1(5) . . . . no
N11 C92 C93 C94 138.6(4) . . . . no
C93 C92 C102 O22 31.7(6) . . . . no
N11 C92 C102 N12 -26.8(6) . . . . no
C93 C92 C102 N12 -152.7(5) . . . . no
C95 C92 C102 N12 95.3(5) . . . . no
C93 C92 C95 C96 -150.4(4) . . . . no
C93 C92 C95 O21 -28.1(5) . . . . no
N11 C92 C102 O22 157.7(4) . . . . no
N11 C92 C95 C96 91.1(5) . . . . no
C92 C93 C94 O21 -9.2(6) . . . . no
C92 C95 C96 C97 79.2(6) . . . . no
C92 C95 C96 C101 -105.0(5) . . . . no
O21 C95 C96 C97 -42.1(6) . . . . no
O21 C95 C96 C101 133.8(5) . . . . no
C97 C96 C101 C100 0.6(7) . . . . no
C95 C96 C101 C100 -175.4(5) . . . . no
C101 C96 C97 C98 0.0(8) . . . . no
C95 C96 C97 C98 175.9(5) . . . . no
C96 C97 C98 C99 -0.4(9) . . . . no
C97 C98 C99 C100 0.1(8) . . . . no
C97 C98 C99 Br6 -177.5(4) . . . . no
C98 C99 C100 C101 0.5(8) . . . . no
Br6 C99 C100 C101 178.1(4) . . . . no
C99 C100 C101 C96 -0.9(8) . . . . no
