#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/45/4024533.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_4024533
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_absolute_configuration ad
_chemical_formula_moiety         'C70 H88 Br4 N8 O15'
_chemical_formula_sum            'C70 H88 Br4 N8 O15'
_chemical_formula_weight         1601.09
_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             'Jul 25 13:32:43 2008'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 104.032(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9445(1)
_cell_length_b                   19.3924(1)
_cell_length_c                   17.9304(1)
_cell_measurement_reflns_used    19404
_cell_measurement_temperature    123
_cell_measurement_theta_max      67.0007
_cell_measurement_theta_min      2.2727
_cell_volume                     3692.00(5)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23708
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.17
_diffrn_reflns_theta_max         67.17
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55207
_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            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         12033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0449P)²+2.7144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                11687
_reflns_number_total             12033
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo900222g_si_008.cif
_cod_data_source_block           h182
_cod_depositor_comments
;
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_database_code               4024533
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 1.18549(3) 0.23178(2) 0.59403(2) 1.000 0.0384(1) . .
Br2 Br Uani -0.01595(3) 0.10252(2) 0.81145(2) 1.000 0.0425(1) . .
Br3 Br Uani 0.71264(5) -0.33434(2) 1.03228(3) 1.000 0.0704(2) . .
Br4 Br Uani 1.10184(4) 0.30725(2) 1.22725(2) 1.000 0.0510(1) . .
O1 O Uani 0.5504(2) 0.24013(10) 0.48836(12) 1.000 0.0267(6) . .
O2 O Uani 0.4143(2) -0.01836(10) 0.36880(11) 1.000 0.0232(6) . .
O3 O Uani 0.4353(2) -0.01184(11) 0.49853(11) 1.000 0.0258(6) . .
O4 O Uani 0.6207(2) 0.11488(10) 0.63375(11) 1.000 0.0255(6) . .
O5 O Uani 0.75826(19) -0.03884(10) 0.75645(11) 1.000 0.0231(6) . .
O6 O Uani 0.3193(2) -0.12384(13) 0.64869(15) 1.000 0.0390(8) . .
O7 O Uani 0.4966(2) -0.03228(10) 0.84201(11) 1.000 0.0230(6) . .
O8 O Uani 0.6510(2) 0.10896(11) 0.97480(11) 1.000 0.0259(6) . .
O9 O Uani 1.0385(2) -0.03939(13) 0.98815(17) 1.000 0.0422(8) . .
O10 O Uani 0.8154(2) -0.02201(12) 1.10123(11) 1.000 0.0271(6) . .
O11 O Uani 0.5353(2) -0.04815(11) 1.17948(12) 1.000 0.0263(6) . .
O12 O Uani 0.5046(2) 0.20714(11) 1.19178(13) 1.000 0.0297(7) . .
O13 O Uani 0.64257(19) 0.09426(11) 1.31163(11) 1.000 0.0236(6) . .
O14 O Uani 1.0037(2) 0.07638(14) 1.23502(14) 1.000 0.0383(8) . .
O15 O Uani 1.0804(2) 0.07258(15) 1.36218(15) 1.000 0.0450(8) . .
N1 N Uani 0.5275(2) 0.06610(12) 0.43455(13) 1.000 0.0201(7) . .
N2 N Uani 0.7003(2) 0.03498(12) 0.56702(13) 1.000 0.0195(7) . .
N3 N Uani 0.5789(2) -0.03346(12) 0.66132(13) 1.000 0.0190(7) . .
N4 N Uani 0.5511(2) 0.05667(12) 0.77605(13) 1.000 0.0200(7) . .
N5 N Uani 0.7434(2) 0.03627(13) 0.90669(13) 1.000 0.0213(7) . .
N6 N Uani 0.6415(2) -0.03843(12) 1.00583(14) 1.000 0.0221(7) . .
N7 N Uani 0.5753(2) 0.04489(12) 1.11362(13) 1.000 0.0193(7) . .
N8 N Uani 0.7702(2) 0.04593(12) 1.24343(13) 1.000 0.0200(7) . .
C1 C Uani 1.0106(3) 0.21302(15) 0.55757(19) 1.000 0.0281(9) . .
C2 C Uani 0.9304(3) 0.22776(17) 0.60468(19) 1.000 0.0299(9) . .
C3 C Uani 0.8024(3) 0.21638(15) 0.57691(18) 1.000 0.0273(9) . .
C4 C Uani 0.7543(3) 0.19104(13) 0.50277(17) 1.000 0.0218(8) . .
C5 C Uani 0.8384(3) 0.17581(17) 0.45776(18) 1.000 0.0310(10) . .
C6 C Uani 0.9663(3) 0.18594(18) 0.4849(2) 1.000 0.0346(11) . .
C7 C Uani 0.6150(3) 0.18221(14) 0.46927(16) 1.000 0.0227(8) . .
C8 C Uani 0.4208(3) 0.22047(16) 0.47073(19) 1.000 0.0297(10) . .
C9 C Uani 0.4219(3) 0.14955(16) 0.50573(18) 1.000 0.0259(9) . .
C10 C Uani 0.5469(3) 0.11758(14) 0.49546(16) 1.000 0.0204(8) . .
C11 C Uani 0.4562(3) 0.00924(14) 0.43835(16) 1.000 0.0205(8) . .
C12 C Uani 0.3558(3) -0.08836(15) 0.35946(17) 1.000 0.0247(9) . .
C13 C Uani 0.2471(3) -0.09346(17) 0.39844(19) 1.000 0.0299(9) . .
C14 C Uani 0.3082(4) -0.09302(19) 0.27281(19) 1.000 0.0360(10) . .
C15 C Uani 0.4597(3) -0.14033(16) 0.3901(2) 1.000 0.0350(10) . .
C16 C Uani 0.6256(3) 0.08885(14) 0.57188(16) 1.000 0.0198(8) . .
C17 C Uani 0.7803(3) 0.00285(15) 0.63498(15) 1.000 0.0205(8) . .
C18 C Uani 0.8627(3) -0.05402(16) 0.61232(17) 1.000 0.0244(9) . .
C19 C Uani 0.9502(3) -0.0242(2) 0.5658(2) 1.000 0.0355(10) . .
C20 C Uani 0.7850(3) -0.11446(16) 0.57077(18) 1.000 0.0288(9) . .
C21 C Uani 0.7039(3) -0.02554(13) 0.68932(16) 1.000 0.0188(8) . .
C22 C Uani 0.4981(3) -0.05567(14) 0.71117(16) 1.000 0.0214(8) . .
C23 C Uani 0.5177(3) -0.13269(15) 0.73058(17) 1.000 0.0282(10) . .
C24 C Uani 0.4310(4) -0.16467(17) 0.6608(2) 1.000 0.0351(10) . .
C25 C Uani 0.3563(3) -0.05335(16) 0.66282(17) 1.000 0.0259(9) . .
C26 C Uani 0.2656(3) -0.01702(16) 0.70091(16) 1.000 0.0240(8) . .
C27 C Uani 0.2458(3) 0.05365(18) 0.68834(19) 1.000 0.0312(10) . .
C28 C Uani 0.1651(3) 0.08903(18) 0.72344(19) 1.000 0.0331(10) . .
C29 C Uani 0.1021(3) 0.05390(19) 0.76921(18) 1.000 0.0309(10) . .
C30 C Uani 0.1204(3) -0.01601(19) 0.78296(18) 1.000 0.0322(10) . .
C31 C Uani 0.2029(3) -0.05137(17) 0.74850(18) 1.000 0.0284(9) . .
C32 C Uani 0.5168(3) -0.00951(14) 0.78239(16) 1.000 0.0194(8) . .
C33 C Uani 0.5551(3) 0.10355(16) 0.84078(16) 1.000 0.0243(8) . .
C34 C Uani 0.5707(3) 0.17950(16) 0.82228(18) 1.000 0.0292(9) . .
C35 C Uani 0.4649(4) 0.20578(18) 0.7572(2) 1.000 0.0373(10) . .
C36 C Uani 0.6996(4) 0.19583(17) 0.8075(2) 1.000 0.0356(10) . .
C37 C Uani 0.6556(3) 0.08281(14) 0.91273(16) 1.000 0.0212(8) . .
C38 C Uani 0.8317(3) 0.00886(15) 0.97455(16) 1.000 0.0223(8) . .
C39 C Uani 0.9350(3) 0.06056(18) 1.01308(17) 1.000 0.0285(9) . .
C40 C Uani 1.0483(4) 0.0162(3) 1.0365(3) 1.000 0.0694(16) . .
C41 C Uani 0.9112(3) -0.05226(17) 0.95092(19) 1.000 0.0287(9) . .
C42 C Uani 0.8699(3) -0.12311(17) 0.96971(18) 1.000 0.0274(9) . .
C43 C Uani 0.7598(3) -0.15072(18) 0.92425(19) 1.000 0.0314(9) . .
C44 C Uani 0.7125(3) -0.21317(17) 0.9421(2) 1.000 0.0370(11) . .
C45 C Uani 0.7787(4) -0.24874(18) 1.0062(2) 1.000 0.0413(11) . .
C46 C Uani 0.8912(4) -0.2237(2) 1.0506(2) 1.000 0.0496(12) . .
C47 C Uani 0.9349(4) -0.16044(19) 1.0324(2) 1.000 0.0392(11) . .
C48 C Uani 0.7610(3) -0.01805(15) 1.03274(17) 1.000 0.0230(8) . .
C49 C Uani 0.5734(3) -0.07121(15) 1.05649(17) 1.000 0.0247(9) . .
C50 C Uani 0.4445(4) -0.09678(18) 1.0091(2) 1.000 0.0363(11) . .
C51 C Uani 0.3514(3) -0.0379(2) 0.9836(2) 1.000 0.0417(13) . .
C52 C Uani 0.3934(6) -0.1533(3) 1.0510(3) 1.000 0.079(2) . .
C53 C Uani 0.5600(3) -0.02408(15) 1.12181(16) 1.000 0.0210(8) . .
C54 C Uani 0.5633(3) 0.09122(15) 1.17503(15) 1.000 0.0194(8) . .
C55 C Uani 0.4301(3) 0.09162(16) 1.18901(17) 1.000 0.0248(9) . .
C56 C Uani 0.4087(3) 0.16530(17) 1.2113(2) 1.000 0.0314(10) . .
C57 C Uani 0.5791(3) 0.16827(14) 1.15155(16) 1.000 0.0224(8) . .
C58 C Uani 0.7089(3) 0.19904(14) 1.17015(17) 1.000 0.0222(8) . .
C59 C Uani 0.7757(3) 0.20717(16) 1.11392(18) 1.000 0.0296(9) . .
C60 C Uani 0.8932(4) 0.23826(19) 1.1307(2) 1.000 0.0371(11) . .
C61 C Uani 0.9444(3) 0.26110(16) 1.2050(2) 1.000 0.0310(10) . .
C62 C Uani 0.8807(3) 0.25408(16) 1.26172(18) 1.000 0.0291(9) . .
C63 C Uani 0.7636(3) 0.22285(16) 1.24450(17) 1.000 0.0255(9) . .
C64 C Uani 0.6623(3) 0.07539(14) 1.24979(16) 1.000 0.0197(8) . .
C65 C Uani 0.8708(3) 0.03261(17) 1.31174(17) 1.000 0.0246(8) . .
C66 C Uani 0.8838(3) -0.04414(17) 1.33331(18) 1.000 0.0291(9) . .
C67 C Uani 0.9177(3) -0.08931(17) 1.27189(19) 1.000 0.0340(10) . .
C68 C Uani 0.7629(3) -0.06931(19) 1.3520(2) 1.000 0.0381(11) . .
C69 C Uani 0.9964(3) 0.06284(17) 1.3068(2) 1.000 0.0305(10) . .
C70 C Uani 1.1227(4) 0.1044(2) 1.2281(3) 1.000 0.0492(11) . .
H8A H Uiso 0.78030 0.03460 1.19780 1.000 0.0240 calc R
H1A H Uiso 0.56180 0.07170 0.39540 1.000 0.0240 calc R
H2 H Uiso 0.96260 0.24530 0.65510 1.000 0.0360 calc R
H2A H Uiso 0.70110 0.01860 0.52140 1.000 0.0230 calc R
H3 H Uiso 0.74660 0.22600 0.60880 1.000 0.0330 calc R
H3A H Uiso 0.54530 -0.02520 0.61240 1.000 0.0230 calc R
H4A H Uiso 0.57060 0.07140 0.73400 1.000 0.0240 calc R
H5 H Uiso 0.80690 0.15810 0.40740 1.000 0.0370 calc R
H5A H Uiso 0.74790 0.02200 0.86080 1.000 0.0260 calc R
H6 H Uiso 1.02280 0.17450 0.45410 1.000 0.0420 calc R
H6A H Uiso 0.60390 -0.03190 0.95710 1.000 0.0260 calc R
H7 H Uiso 0.60030 0.18060 0.41200 1.000 0.0270 calc R
H7A H Uiso 0.59230 0.06130 1.07150 1.000 0.0230 calc R
H8A H Uiso 0.38530 0.21890 0.41450 1.000 0.0360 calc R
H8B H Uiso 0.37080 0.25310 0.49380 1.000 0.0360 calc R
H9A H Uiso 0.34840 0.12210 0.47830 1.000 0.0310 calc R
H9B H Uiso 0.42130 0.15250 0.56080 1.000 0.0310 calc R
H13A H Uiso 0.28030 -0.09540 0.45430 1.000 0.0360 calc R
H13B H Uiso 0.19830 -0.13530 0.38100 1.000 0.0360 calc R
H13C H Uiso 0.19260 -0.05300 0.38510 1.000 0.0360 calc R
H14A H Uiso 0.24550 -0.05680 0.25480 1.000 0.0430 calc R
H14B H Uiso 0.26960 -0.13830 0.25890 1.000 0.0430 calc R
H14C H Uiso 0.37880 -0.08700 0.24870 1.000 0.0430 calc R
H15A H Uiso 0.52700 -0.13470 0.36320 1.000 0.0420 calc R
H15B H Uiso 0.42530 -0.18710 0.38170 1.000 0.0420 calc R
H15C H Uiso 0.49370 -0.13270 0.44530 1.000 0.0420 calc R
H17 H Uiso 0.83790 0.03920 0.66350 1.000 0.0250 calc R
H18 H Uiso 0.91740 -0.07270 0.66110 1.000 0.0290 calc R
H19A H Uiso 0.99830 0.01420 0.59420 1.000 0.0430 calc R
H19B H Uiso 0.90010 -0.00770 0.51620 1.000 0.0430 calc R
H19C H Uiso 1.00850 -0.06010 0.55740 1.000 0.0430 calc R
H20A H Uiso 0.72800 -0.09790 0.52330 1.000 0.0350 calc R
H20B H Uiso 0.73570 -0.13470 0.60410 1.000 0.0350 calc R
H20C H Uiso 0.84160 -0.14940 0.55830 1.000 0.0350 calc R
H23A H Uiso 0.60630 -0.14680 0.73570 1.000 0.0340 calc R
H23B H Uiso 0.49200 -0.14450 0.77830 1.000 0.0340 calc R
H24A H Uiso 0.46830 -0.16240 0.61580 1.000 0.0420 calc R
H24B H Uiso 0.41310 -0.21340 0.67060 1.000 0.0420 calc R
H25 H Uiso 0.35330 -0.03040 0.61250 1.000 0.0310 calc R
H27 H Uiso 0.28790 0.07750 0.65560 1.000 0.0370 calc R
H28 H Uiso 0.15330 0.13730 0.71590 1.000 0.0400 calc R
H30 H Uiso 0.07730 -0.03950 0.81540 1.000 0.0390 calc R
H31 H Uiso 0.21650 -0.09930 0.75760 1.000 0.0340 calc R
H33 H Uiso 0.47190 0.09940 0.85420 1.000 0.0290 calc R
H34 H Uiso 0.56540 0.20610 0.86910 1.000 0.0350 calc R
H35A H Uiso 0.47320 0.18580 0.70850 1.000 0.0450 calc R
H35B H Uiso 0.46940 0.25620 0.75460 1.000 0.0450 calc R
H35C H Uiso 0.38360 0.19230 0.76670 1.000 0.0450 calc R
H36A H Uiso 0.71030 0.16970 0.76270 1.000 0.0430 calc R
H36B H Uiso 0.76590 0.18290 0.85270 1.000 0.0430 calc R
H36C H Uiso 0.70510 0.24530 0.79770 1.000 0.0430 calc R
H39A H Uiso 0.94700 0.09660 0.97640 1.000 0.0340 calc R
H39B H Uiso 0.91440 0.08280 1.05820 1.000 0.0340 calc R
H40A H Uiso 1.12440 0.04330 1.03490 1.000 0.0830 calc R
H40B H Uiso 1.05700 0.00000 1.08990 1.000 0.0830 calc R
H41 H Uiso 0.90240 -0.04970 0.89420 1.000 0.0340 calc R
H43 H Uiso 0.71600 -0.12620 0.87990 1.000 0.0380 calc R
H44 H Uiso 0.63630 -0.23120 0.91110 1.000 0.0440 calc R
H46 H Uiso 0.93780 -0.24950 1.09310 1.000 0.0600 calc R
H47 H Uiso 1.01100 -0.14240 1.06360 1.000 0.0470 calc R
H49 H Uiso 0.62290 -0.11250 1.07980 1.000 0.0300 calc R
H50 H Uiso 0.45950 -0.11790 0.96120 1.000 0.0440 calc R
H51A H Uiso 0.27350 -0.05610 0.95040 1.000 0.0500 calc R
H51B H Uiso 0.38820 -0.00380 0.95520 1.000 0.0500 calc R
H51C H Uiso 0.33280 -0.01610 1.02890 1.000 0.0500 calc R
H52A H Uiso 0.37610 -0.13460 1.09820 1.000 0.0940 calc R
H52B H Uiso 0.45560 -0.19040 1.06410 1.000 0.0940 calc R
H52C H Uiso 0.31540 -0.17150 1.01790 1.000 0.0940 calc R
H55A H Uiso 0.36690 0.07810 1.14180 1.000 0.0300 calc R
H55B H Uiso 0.42470 0.05940 1.23090 1.000 0.0300 calc R
H56A H Uiso 0.32420 0.18130 1.18310 1.000 0.0380 calc R
H56B H Uiso 0.41420 0.16830 1.26710 1.000 0.0380 calc R
H57 H Uiso 0.54190 0.17320 1.09510 1.000 0.0270 calc R
H59 H Uiso 0.74030 0.19120 1.06320 1.000 0.0360 calc R
H60 H Uiso 0.93800 0.24380 1.09190 1.000 0.0440 calc R
H62 H Uiso 0.91660 0.27050 1.31220 1.000 0.0350 calc R
H63 H Uiso 0.71960 0.21750 1.28370 1.000 0.0310 calc R
H65 H Uiso 0.84640 0.05670 1.35530 1.000 0.0300 calc R
H66 H Uiso 0.95300 -0.04850 1.38110 1.000 0.0350 calc R
H67A H Uiso 0.93150 -0.13680 1.29090 1.000 0.0410 calc R
H67B H Uiso 0.99470 -0.07180 1.25990 1.000 0.0410 calc R
H67C H Uiso 0.84870 -0.08850 1.22540 1.000 0.0410 calc R
H68A H Uiso 0.69560 -0.07140 1.30470 1.000 0.0460 calc R
H68B H Uiso 0.73860 -0.03740 1.38830 1.000 0.0460 calc R
H68C H Uiso 0.77650 -0.11530 1.37510 1.000 0.0460 calc R
H70A H Uiso 1.14080 0.14680 1.25850 1.000 0.0590 calc R
H70B H Uiso 1.11840 0.11460 1.17410 1.000 0.0590 calc R
H70C H Uiso 1.18970 0.07060 1.24720 1.000 0.0590 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 105.2(2) . . . yes
C11 O2 C12 120.8(2) . . . yes
C24 O6 C25 107.9(2) . . . yes
C40 O9 C41 110.8(3) . . . yes
C56 O12 C57 111.5(2) . . . yes
C69 O14 C70 115.0(3) . . . yes
C10 N1 C11 119.9(2) . . . yes
C16 N2 C17 122.0(2) . . . yes
C21 N3 C22 121.0(2) . . . yes
C32 N4 C33 118.6(2) . . . yes
C37 N5 C38 121.4(2) . . . yes
C48 N6 C49 120.5(2) . . . yes
C53 N7 C54 119.4(2) . . . yes
C64 N8 C65 120.3(2) . . . yes
C11 N1 H1A 120.00 . . . no
C10 N1 H1A 120.00 . . . no
C17 N2 H2A 119.00 . . . no
C16 N2 H2A 119.00 . . . no
C21 N3 H3A 119.00 . . . no
C22 N3 H3A 120.00 . . . no
C32 N4 H4A 121.00 . . . no
C33 N4 H4A 121.00 . . . no
C38 N5 H5A 119.00 . . . no
C37 N5 H5A 119.00 . . . no
C48 N6 H6A 120.00 . . . no
C49 N6 H6A 120.00 . . . no
C54 N7 H7A 120.00 . . . no
C53 N7 H7A 120.00 . . . no
C64 N8 H8A 120.00 . . . no
C65 N8 H8A 120.00 . . . no
Br1 C1 C6 119.4(3) . . . yes
C2 C1 C6 121.6(3) . . . no
Br1 C1 C2 118.9(2) . . . yes
C1 C2 C3 118.8(3) . . . no
C2 C3 C4 120.9(3) . . . no
C3 C4 C5 118.5(3) . . . no
C3 C4 C7 122.1(3) . . . no
C5 C4 C7 119.4(3) . . . no
C4 C5 C6 121.4(3) . . . no
C1 C6 C5 118.8(3) . . . no
O1 C7 C4 109.3(2) . . . yes
C4 C7 C10 118.3(2) . . . no
O1 C7 C10 104.9(2) . . . yes
O1 C8 C9 104.1(3) . . . yes
C8 C9 C10 103.5(3) . . . no
C7 C10 C16 110.4(2) . . . no
C9 C10 C16 111.0(2) . . . no
N1 C10 C7 108.2(2) . . . yes
N1 C10 C9 113.0(2) . . . yes
N1 C10 C16 111.6(2) . . . yes
C7 C10 C9 102.1(2) . . . no
O2 C11 N1 110.5(2) . . . yes
O3 C11 N1 123.1(3) . . . yes
O2 C11 O3 126.5(3) . . . yes
C14 C12 C15 111.8(3) . . . no
C13 C12 C15 113.0(3) . . . no
O2 C12 C13 111.7(2) . . . yes
O2 C12 C14 101.6(2) . . . yes
O2 C12 C15 107.4(2) . . . yes
C13 C12 C14 110.7(3) . . . no
O4 C16 C10 121.2(3) . . . yes
N2 C16 C10 116.3(2) . . . yes
O4 C16 N2 122.5(3) . . . yes
N2 C17 C21 112.1(3) . . . yes
C18 C17 C21 110.8(2) . . . no
N2 C17 C18 110.9(2) . . . yes
C17 C18 C19 111.0(3) . . . no
C19 C18 C20 111.8(3) . . . no
C17 C18 C20 112.6(3) . . . no
O5 C21 N3 123.1(3) . . . yes
N3 C21 C17 117.8(2) . . . yes
O5 C21 C17 119.2(3) . . . yes
N3 C22 C23 110.6(2) . . . yes
N3 C22 C25 108.3(2) . . . yes
C23 C22 C25 102.5(2) . . . no
C23 C22 C32 113.3(2) . . . no
N3 C22 C32 111.0(2) . . . yes
C25 C22 C32 110.8(3) . . . no
C22 C23 C24 100.8(2) . . . no
O6 C24 C23 104.0(3) . . . yes
O6 C25 C22 105.5(2) . . . yes
O6 C25 C26 109.7(3) . . . yes
C22 C25 C26 115.5(2) . . . no
C25 C26 C27 118.6(3) . . . no
C25 C26 C31 122.1(3) . . . no
C27 C26 C31 119.3(3) . . . no
C26 C27 C28 120.3(3) . . . no
C27 C28 C29 119.6(3) . . . no
Br2 C29 C28 118.7(3) . . . yes
Br2 C29 C30 119.9(2) . . . yes
C28 C29 C30 121.4(3) . . . no
C29 C30 C31 119.0(3) . . . no
C26 C31 C30 120.5(3) . . . no
O7 C32 C22 120.1(2) . . . yes
N4 C32 C22 118.0(2) . . . yes
O7 C32 N4 121.9(3) . . . yes
N4 C33 C34 114.2(2) . . . yes
N4 C33 C37 112.4(2) . . . yes
C34 C33 C37 109.9(2) . . . no
C33 C34 C35 112.7(3) . . . no
C33 C34 C36 113.2(3) . . . no
C35 C34 C36 111.1(3) . . . no
O8 C37 C33 118.2(3) . . . yes
N5 C37 C33 119.4(2) . . . yes
O8 C37 N5 122.4(3) . . . yes
N5 C38 C41 110.2(2) . . . yes
N5 C38 C48 110.5(3) . . . yes
N5 C38 C39 113.7(2) . . . yes
C41 C38 C48 109.1(2) . . . no
C39 C38 C41 102.4(3) . . . no
C39 C38 C48 110.6(2) . . . no
C38 C39 C40 102.8(3) . . . no
O9 C40 C39 110.2(4) . . . yes
O9 C41 C42 111.7(3) . . . yes
O9 C41 C38 106.5(3) . . . yes
C38 C41 C42 114.0(3) . . . no
C41 C42 C47 122.4(3) . . . no
C41 C42 C43 119.0(3) . . . no
C43 C42 C47 118.6(3) . . . no
C42 C43 C44 121.4(3) . . . no
C43 C44 C45 118.5(3) . . . no
C44 C45 C46 121.1(3) . . . no
Br3 C45 C44 118.8(3) . . . yes
Br3 C45 C46 120.0(3) . . . yes
C45 C46 C47 119.1(3) . . . no
C42 C47 C46 121.2(4) . . . no
O10 C48 C38 119.9(3) . . . yes
N6 C48 C38 117.7(3) . . . yes
O10 C48 N6 122.4(3) . . . yes
N6 C49 C50 109.6(2) . . . yes
C50 C49 C53 111.8(3) . . . no
N6 C49 C53 112.2(2) . . . yes
C49 C50 C51 112.3(3) . . . no
C51 C50 C52 113.0(4) . . . no
C49 C50 C52 111.0(3) . . . no
O11 C53 N7 121.7(3) . . . yes
O11 C53 C49 120.3(3) . . . yes
N7 C53 C49 118.1(2) . . . yes
N7 C54 C55 113.0(2) . . . yes
N7 C54 C57 110.4(2) . . . yes
N7 C54 C64 111.3(2) . . . yes
C55 C54 C57 102.1(2) . . . no
C55 C54 C64 110.8(2) . . . no
C57 C54 C64 108.9(2) . . . no
C54 C55 C56 105.1(3) . . . no
O12 C56 C55 107.4(3) . . . yes
O12 C57 C54 104.7(2) . . . yes
O12 C57 C58 107.7(2) . . . yes
C54 C57 C58 118.5(3) . . . no
C57 C58 C59 121.3(3) . . . no
C57 C58 C63 120.4(3) . . . no
C59 C58 C63 118.3(3) . . . no
C58 C59 C60 121.0(3) . . . no
C59 C60 C61 119.0(3) . . . no
Br4 C61 C60 119.2(3) . . . yes
C60 C61 C62 121.4(3) . . . no
Br4 C61 C62 119.3(3) . . . yes
C61 C62 C63 119.2(3) . . . no
C58 C63 C62 121.1(3) . . . no
O13 C64 N8 123.5(3) . . . yes
O13 C64 C54 119.0(3) . . . yes
N8 C64 C54 117.4(2) . . . yes
N8 C65 C66 112.9(3) . . . yes
N8 C65 C69 113.1(3) . . . yes
C66 C65 C69 111.1(3) . . . no
C65 C66 C68 109.5(3) . . . no
C67 C66 C68 110.6(3) . . . no
C65 C66 C67 113.6(3) . . . no
O14 C69 C65 113.5(3) . . . yes
O15 C69 C65 122.6(3) . . . yes
O14 C69 O15 123.9(3) . . . yes
C1 C2 H2 121.00 . . . no
C3 C2 H2 121.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C1 C6 H6 121.00 . . . no
C5 C6 H6 121.00 . . . no
O1 C7 H7 108.00 . . . no
C4 C7 H7 108.00 . . . no
C10 C7 H7 108.00 . . . no
O1 C8 H8A 111.00 . . . no
O1 C8 H8B 111.00 . . . no
C9 C8 H8A 111.00 . . . no
C9 C8 H8B 111.00 . . . no
H8A C8 H8B 109.00 . . . no
C8 C9 H9A 111.00 . . . no
C8 C9 H9B 111.00 . . . no
C10 C9 H9A 111.00 . . . no
C10 C9 H9B 111.00 . . . no
H9A C9 H9B 109.00 . . . no
C12 C13 H13A 110.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C12 C14 H14A 110.00 . . . no
C12 C14 H14B 110.00 . . . 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 C15 H15A 110.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
N2 C17 H17 108.00 . . . no
C18 C17 H17 108.00 . . . no
C21 C17 H17 108.00 . . . no
C17 C18 H18 107.00 . . . no
C19 C18 H18 107.00 . . . no
C20 C18 H18 107.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C18 C20 H20A 109.00 . . . no
C18 C20 H20B 109.00 . . . no
C18 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C22 C23 H23A 112.00 . . . no
C22 C23 H23B 112.00 . . . no
C24 C23 H23A 112.00 . . . no
C24 C23 H23B 112.00 . . . no
H23A C23 H23B 109.00 . . . no
O6 C24 H24A 111.00 . . . no
O6 C24 H24B 111.00 . . . no
C23 C24 H24A 111.00 . . . no
C23 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
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 121.00 . . . no
C26 C31 H31 120.00 . . . no
C30 C31 H31 120.00 . . . no
N4 C33 H33 107.00 . . . no
C34 C33 H33 107.00 . . . no
C37 C33 H33 107.00 . . . no
C33 C34 H34 106.00 . . . no
C35 C34 H34 106.00 . . . no
C36 C34 H34 106.00 . . . no
C34 C35 H35A 110.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35B 110.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C34 C36 H36A 109.00 . . . no
C34 C36 H36B 109.00 . . . no
C34 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 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
O9 C40 H40B 110.00 . . . no
C39 C40 H40A 110.00 . . . no
C39 C40 H40B 110.00 . . . no
H40A C40 H40B 108.00 . . . no
O9 C41 H41 108.00 . . . no
C38 C41 H41 108.00 . . . no
C42 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 121.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C42 C47 H47 119.00 . . . no
C46 C47 H47 119.00 . . . no
N6 C49 H49 108.00 . . . no
C50 C49 H49 108.00 . . . no
C53 C49 H49 108.00 . . . no
C49 C50 H50 107.00 . . . no
C51 C50 H50 107.00 . . . no
C52 C50 H50 107.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
C50 C51 H51C 109.00 . . . no
H51A C51 H51B 110.00 . . . no
H51A C51 H51C 110.00 . . . no
H51B C51 H51C 110.00 . . . no
C50 C52 H52A 109.00 . . . no
C50 C52 H52B 109.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 110.00 . . . no
H52B C52 H52C 109.00 . . . no
C54 C55 H55A 111.00 . . . no
C54 C55 H55B 111.00 . . . no
C56 C55 H55A 111.00 . . . no
C56 C55 H55B 111.00 . . . no
H55A C55 H55B 109.00 . . . no
O12 C56 H56A 110.00 . . . no
O12 C56 H56B 110.00 . . . no
C55 C56 H56A 110.00 . . . no
C55 C56 H56B 110.00 . . . no
H56A C56 H56B 109.00 . . . no
O12 C57 H57 109.00 . . . no
C54 C57 H57 109.00 . . . no
C58 C57 H57 109.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 119.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 121.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C58 C63 H63 119.00 . . . no
C62 C63 H63 119.00 . . . no
N8 C65 H65 106.00 . . . no
C66 C65 H65 106.00 . . . no
C69 C65 H65 106.00 . . . no
C65 C66 H66 108.00 . . . no
C67 C66 H66 108.00 . . . no
C68 C66 H66 108.00 . . . no
C66 C67 H67A 109.00 . . . no
C66 C67 H67B 109.00 . . . no
C66 C67 H67C 109.00 . . . no
H67A C67 H67B 109.00 . . . no
H67A C67 H67C 109.00 . . . no
H67B C67 H67C 110.00 . . . no
C66 C68 H68A 110.00 . . . no
C66 C68 H68B 110.00 . . . 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
O14 C70 H70A 109.00 . . . no
O14 C70 H70B 109.00 . . . no
O14 C70 H70C 109.00 . . . no
H70A C70 H70B 110.00 . . . no
H70A C70 H70C 109.00 . . . no
H70B C70 H70C 109.00 . . . 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 C1 1.902(3) . . yes
Br2 C29 1.899(3) . . yes
Br3 C45 1.913(4) . . yes
Br4 C61 1.896(3) . . yes
O1 C7 1.413(4) . . yes
O1 C8 1.428(4) . . yes
O2 C11 1.332(3) . . yes
O2 C12 1.493(4) . . yes
O3 C11 1.226(4) . . yes
O4 C16 1.232(3) . . yes
O5 C21 1.234(3) . . yes
O6 C24 1.428(5) . . yes
O6 C25 1.431(4) . . yes
O7 C32 1.225(3) . . yes
O8 C37 1.235(3) . . yes
O9 C40 1.371(6) . . yes
O9 C41 1.414(4) . . yes
O10 C48 1.230(4) . . yes
O11 C53 1.223(4) . . yes
O12 C56 1.436(4) . . yes
O12 C57 1.428(4) . . yes
O13 C64 1.235(3) . . yes
O14 C69 1.335(4) . . yes
O14 C70 1.444(5) . . yes
O15 C69 1.193(4) . . yes
N1 C10 1.457(4) . . yes
N1 C11 1.362(4) . . yes
N2 C16 1.342(4) . . yes
N2 C17 1.457(4) . . yes
N3 C21 1.347(4) . . yes
N3 C22 1.466(4) . . yes
N4 C32 1.350(4) . . yes
N4 C33 1.467(4) . . yes
N5 C37 1.342(4) . . yes
N5 C38 1.458(4) . . yes
N6 C48 1.339(4) . . yes
N6 C49 1.454(4) . . yes
N7 C53 1.360(4) . . yes
N7 C54 1.452(4) . . yes
N8 C64 1.341(4) . . yes
N8 C65 1.458(4) . . yes
N1 H1A 0.8800 . . no
N2 H2A 0.8800 . . no
N3 H3A 0.8800 . . no
N4 H4A 0.8800 . . no
N5 H5A 0.8800 . . no
N6 H6A 0.8800 . . no
N7 H7A 0.8800 . . no
N8 H8A 0.8800 . . no
C1 C6 1.379(5) . . no
C1 C2 1.388(5) . . no
C2 C3 1.386(5) . . no
C3 C4 1.395(4) . . no
C4 C7 1.507(5) . . no
C4 C5 1.395(5) . . no
C5 C6 1.380(5) . . no
C7 C10 1.586(4) . . no
C8 C9 1.511(4) . . no
C9 C10 1.553(5) . . no
C10 C16 1.535(4) . . no
C12 C14 1.517(4) . . no
C12 C15 1.519(5) . . no
C12 C13 1.522(5) . . no
C17 C21 1.532(4) . . no
C17 C18 1.540(4) . . no
C18 C19 1.528(5) . . no
C18 C20 1.531(4) . . no
C22 C23 1.537(4) . . no
C22 C25 1.584(5) . . no
C22 C32 1.532(4) . . no
C23 C24 1.508(5) . . no
C25 C26 1.509(5) . . no
C26 C27 1.397(5) . . no
C26 C31 1.388(5) . . no
C27 C28 1.384(5) . . no
C28 C29 1.374(5) . . no
C29 C30 1.384(5) . . no
C30 C31 1.392(5) . . no
C33 C37 1.532(4) . . no
C33 C34 1.528(4) . . no
C34 C35 1.519(5) . . no
C34 C36 1.530(6) . . no
C38 C41 1.588(5) . . no
C38 C39 1.543(5) . . no
C38 C48 1.533(4) . . no
C39 C40 1.484(6) . . no
C41 C42 1.510(5) . . no
C42 C47 1.381(5) . . no
C42 C43 1.388(5) . . no
C43 C44 1.385(5) . . no
C44 C45 1.385(5) . . no
C45 C46 1.382(6) . . no
C46 C47 1.384(5) . . no
C49 C50 1.542(5) . . no
C49 C53 1.521(4) . . no
C50 C51 1.525(5) . . no
C50 C52 1.511(7) . . no
C54 C55 1.538(5) . . no
C54 C57 1.573(4) . . no
C54 C64 1.537(4) . . no
C55 C56 1.517(5) . . no
C57 C58 1.502(5) . . no
C58 C59 1.390(5) . . no
C58 C63 1.401(4) . . no
C59 C60 1.386(5) . . no
C60 C61 1.387(5) . . no
C61 C62 1.372(5) . . no
C62 C63 1.383(5) . . no
C65 C66 1.536(5) . . no
C65 C69 1.517(5) . . no
C66 C67 1.522(5) . . no
C66 C68 1.522(5) . . 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 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C17 H17 1.0000 . . no
C18 H18 1.0000 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 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 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 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 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56A 0.9900 . . no
C56 H56B 0.9900 . . no
C57 H57 1.0000 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C65 H65 1.0000 . . no
C66 H66 1.0000 . . 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
C70 H70A 0.9800 . . no
C70 H70B 0.9800 . . no
C70 H70C 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
Br1 C9 3.705(3) . 1_655 no
Br1 C28 3.654(3) . 1_655 no
Br1 C35 3.718(4) . 1_655 no
Br2 C36 3.587(4) . 1_455 no
Br4 C43 3.512(3) . 2_757 no
Br4 O5 3.335(2) . 2_757 no
Br1 H8B 3.0500 . 1_655 no
Br1 H68C 3.0300 . 2_757 no
Br1 H9B 3.1800 . 1_655 no
Br1 H28 2.9400 . 1_655 no
Br2 H36A 3.1900 . 1_455 no
Br2 H36B 3.0900 . 1_455 no
Br2 H17 3.0100 . 1_455 no
Br2 H39A 3.0800 . 1_455 no
Br3 H57 3.1500 . 2_647 no
Br4 H70A 3.1700 . . no
Br4 H18 3.1100 . 2_757 no
Br4 H23A 3.2300 . 2_757 no
O1 C15 3.202(4) . 2_656 no
O1 C24 3.297(4) . 2_656 no
O3 N3 2.990(3) . . no
O3 C15 3.211(4) . . no
O3 C16 2.924(4) . . no
O3 C25 3.363(4) . . no
O3 N2 3.003(3) . . no
O3 C9 3.137(4) . . no
O3 C13 2.859(4) . . no
O4 C3 3.139(4) . . no
O4 C36 3.408(4) . . no
O4 N3 2.973(3) . . no
O4 N4 3.051(3) . . no
O4 C21 2.966(3) . . no
O4 C4 3.391(4) . . no
O5 C23 3.141(4) . . no
O5 C32 2.850(4) . . no
O5 Br4 3.335(2) . 2_747 no
O5 N5 3.101(3) . . no
O5 N4 3.014(3) . . no
O7 N6 2.983(3) . . no
O7 C31 3.266(4) . . no
O7 C50 3.420(4) . . no
O7 C37 2.924(4) . . no
O7 C26 3.127(4) . . no
O7 N5 2.982(3) . . no
O7 C51 3.307(4) . . no
O8 C39 3.159(4) . . no
O8 C59 3.172(4) . . no
O8 C48 2.826(4) . . no
O8 N7 3.070(3) . . no
O8 N6 2.919(3) . . no
O10 C40 3.135(5) . . no
O10 C53 2.907(4) . . no
O10 N8 3.016(3) . . no
O10 N7 2.987(3) . . no
O10 C42 3.232(4) . . no
O10 C47 3.350(4) . . no
O10 C67 3.265(4) . . no
O11 C52 3.185(6) . . no
O11 C55 2.966(4) . . no
O11 C64 2.900(4) . . no
O11 N8 3.134(3) . . no
O12 C44 3.321(4) . 2_657 no
O12 O13 3.181(3) . . no
O13 C56 3.075(4) . . no
O13 O12 3.181(3) . . no
O13 N1 2.844(3) . 1_556 no
O13 C63 3.193(4) . . no
O13 C7 3.377(3) . 1_556 no
O13 C5 3.352(4) . 1_556 no
O14 N8 2.663(3) . . no
O1 H15C 2.8300 . 2_656 no
O1 H3 2.6600 . . no
O1 H24A 2.6300 . 2_656 no
O1 H15B 2.6800 . 2_656 no
O3 H13A 2.3400 . . no
O3 H9A 2.7600 . . no
O3 H2A 2.9000 . . no
O3 H3A 2.1200 . . no
O3 H15C 2.6700 . . no
O3 H25 2.4500 . . no
O4 H35A 2.7100 . . no
O4 H17 2.7300 . . no
O4 H9B 2.3700 . . no
O4 H4A 2.1700 . . no
O4 H36A 2.5200 . . no
O4 H3 2.6500 . . no
O4 H3A 2.8400 . . no
O5 H23A 2.6400 . . no
O5 H18 2.8000 . . no
O5 H5A 2.2400 . . no
O5 H41 2.6000 . . no
O5 H43 2.9100 . . no
O6 H31 2.5200 . . no
O7 H51B 2.6500 . . no
O7 H6A 2.1100 . . no
O7 H50 2.8100 . . no
O7 H5A 2.8900 . . no
O7 H23B 2.4500 . . no
O7 H33 2.5800 . . no
O8 H34 2.6800 . . no
O8 H7A 2.1900 . . no
O8 H6A 2.7800 . . no
O8 H59 2.2900 . . no
O9 H51A 2.8300 . 1_655 no
O9 H47 2.4700 . . no
O10 H40B 2.7300 . . no
O10 H7A 2.8700 . . no
O10 H49 2.7000 . . no
O10 H67C 2.5200 . . no
O10 H39B 2.5100 . . no
O10 H8A 2.1600 . . no
O11 H55B 2.6800 . . no
O11 H52A 2.6000 . . no
O11 H14C 2.4600 . 1_556 no
O11 H68A 2.5300 . . no
O12 H63 2.5300 . . no
O12 H44 2.4100 . 2_657 no
O12 H24B 2.8600 . 2_657 no
O13 H5 2.4900 . 1_556 no
O13 H7 2.5800 . 1_556 no
O13 H55B 2.5600 . . no
O13 H56B 2.8200 . . no
O13 H63 2.6200 . . no
O13 H65 2.3000 . . no
O13 H1A 1.9700 . 1_556 no
O14 H8A 2.5100 . . no
O14 H67B 2.9100 . . no
O15 H6 2.7400 . 1_556 no
O15 H13C 2.7100 . 1_656 no
O15 H66 2.7900 . . no
O15 H70A 2.5600 . . no
O15 H70C 2.6200 . . no
N1 O13 2.844(3) . 1_554 no
N1 N2 2.721(3) . . no
N2 N3 2.734(3) . . no
N2 O3 3.003(3) . . no
N2 N1 2.721(3) . . no
N2 C4 3.342(4) . . no
N2 C11 3.118(4) . . no
N3 C16 2.976(4) . . no
N3 O3 2.990(3) . . no
N3 O4 2.973(3) . . no
N3 N2 2.734(3) . . no
N3 N4 2.772(3) . . no
N4 C26 3.403(4) . . no
N4 O5 3.014(3) . . no
N4 C27 3.331(4) . . no
N4 O4 3.051(3) . . no
N4 C21 3.003(4) . . no
N4 N3 2.772(3) . . no
N4 N5 2.772(3) . . no
N5 N6 2.732(3) . . no
N5 N4 2.772(3) . . no
N5 C32 3.037(4) . . no
N5 O5 3.101(3) . . no
N5 O7 2.982(3) . . no
N6 O7 2.983(3) . . no
N6 C43 3.078(4) . . no
N6 C37 2.909(4) . . no
N6 C42 3.186(4) . . no
N6 N7 2.748(3) . . no
N6 O8 2.919(3) . . no
N6 N5 2.732(3) . . no
N7 N8 2.750(3) . . no
N7 N6 2.748(3) . . no
N7 C51 3.354(4) . . no
N7 C48 3.025(4) . . no
N7 O10 2.987(3) . . no
N7 O8 3.070(3) . . no
N8 C53 3.075(4) . . no
N8 C58 3.250(4) . . no
N8 C63 3.432(4) . . no
N8 N7 2.750(3) . . no
N8 O10 3.016(3) . . no
N8 O11 3.134(3) . . no
N8 O14 2.663(3) . . no
N1 H2A 2.3300 . . no
N2 H3A 2.3600 . . no
N2 H19B 2.7000 . . no
N2 H20A 2.7300 . . no
N3 H24A 2.8100 . . no
N3 H4A 2.4300 . . no
N4 H5A 2.4100 . . no
N4 H35A 2.8200 . . no
N4 H36A 2.8500 . . no
N5 H6A 2.3600 . . no
N6 H51B 2.7800 . . no
N6 H7A 2.3900 . . no
N7 H8A 2.3900 . . no
N8 H67C 2.7900 . . no
N8 H68A 2.7400 . . no
C3 O4 3.139(4) . . no
C3 C16 3.128(4) . . no
C4 O4 3.391(4) . . no
C4 N2 3.342(4) . . no
C5 O13 3.352(4) . 1_554 no
C7 O13 3.377(3) . 1_554 no
C9 O3 3.137(4) . . no
C9 Br1 3.706(3) . 1_455 no
C11 N2 3.118(4) . . no
C13 O3 2.859(4) . . no
C15 O1 3.202(4) . 2_646 no
C15 O3 3.211(4) . . no
C16 N3 2.976(4) . . no
C16 C3 3.128(4) . . no
C16 O3 2.924(4) . . no
C21 O4 2.966(3) . . no
C21 N4 3.003(4) . . no
C23 O5 3.141(4) . . no
C24 O1 3.297(4) . 2_646 no
C25 O3 3.363(4) . . no
C26 N4 3.403(4) . . no
C26 O7 3.127(4) . . no
C27 C32 3.273(5) . . no
C27 N4 3.331(4) . . no
C28 Br1 3.654(3) . 1_455 no
C31 O7 3.266(4) . . no
C31 C32 3.438(5) . . no
C32 N5 3.037(4) . . no
C32 C27 3.273(5) . . no
C32 C31 3.438(5) . . no
C32 O5 2.850(4) . . no
C35 Br1 3.718(4) . 1_455 no
C36 O4 3.408(4) . . no
C36 Br2 3.587(4) . 1_655 no
C37 N6 2.909(4) . . no
C37 O7 2.924(4) . . no
C39 O8 3.159(4) . . no
C40 O10 3.135(5) . . no
C42 O10 3.232(4) . . no
C42 N6 3.186(4) . . no
C43 N6 3.078(4) . . no
C43 C48 3.224(5) . . no
C43 Br4 3.512(3) . 2_747 no
C44 O12 3.321(4) . 2_647 no
C47 O10 3.350(4) . . no
C47 C48 3.355(5) . . no
C48 N7 3.025(4) . . no
C48 C47 3.355(5) . . no
C48 C43 3.224(5) . . no
C48 O8 2.826(4) . . no
C50 O7 3.420(4) . . no
C51 N7 3.354(4) . . no
C51 O7 3.307(4) . . no
C52 O11 3.185(6) . . no
C53 N8 3.075(4) . . no
C53 O10 2.907(4) . . no
C55 O11 2.966(4) . . no
C56 C70 3.426(6) . 1_455 no
C56 O13 3.075(4) . . no
C58 N8 3.250(4) . . no
C59 O8 3.172(4) . . no
C61 C70 3.581(5) . . no
C63 O13 3.193(4) . . no
C63 N8 3.432(4) . . no
C63 C64 3.077(4) . . no
C64 O11 2.900(4) . . no
C64 C68 3.386(5) . . no
C64 C63 3.077(4) . . no
C67 O10 3.265(4) . . no
C68 C64 3.386(5) . . no
C70 C61 3.581(5) . . no
C70 C56 3.426(6) . 1_655 no
C2 H13B 3.0500 . 2_656 no
C3 H13B 2.9700 . 2_656 no
C5 H65 2.9700 . 1_554 no
C11 H13C 3.0600 . . no
C11 H15C 2.7800 . . no
C11 H13A 2.8600 . . no
C11 H2A 2.7400 . . no
C11 H9A 2.6700 . . no
C16 H3 2.9700 . . no
C16 H3A 2.5500 . . no
C19 H2A 2.7800 . . no
C20 H2A 2.8100 . . no
C21 H23A 2.7900 . . no
C21 H20B 2.6800 . . no
C21 H4A 2.6200 . . no
C23 H43 3.0100 . . no
C27 H19A 2.9200 . 1_455 no
C28 H19A 2.9600 . 1_455 no
C28 H35C 3.0700 . . no
C29 H17 3.0600 . 1_455 no
C30 H18 2.9300 . 1_455 no
C32 H5A 2.6500 . . no
C32 H6A 3.0800 . . no
C35 H4A 2.9200 . . no
C36 H4A 2.9400 . . no
C37 H36B 2.6500 . . no
C37 H6A 2.4700 . . no
C40 H70B 3.0700 . . no
C43 H6A 3.0100 . . no
C44 H56A 2.9900 . 2_647 no
C48 H7A 2.6200 . . no
C48 H8A 3.0900 . . no
C51 H6A 2.9200 . . no
C52 H34 3.0600 . 2_647 no
C53 H55A 2.9800 . . no
C53 H52A 2.9000 . . no
C53 H8A 2.7200 . . no
C53 H51C 2.6400 . . no
C55 H70C 3.0800 . 1_455 no
C56 H44 2.9300 . 2_657 no
C57 H44 3.0600 . 2_657 no
C61 H70A 3.0700 . . no
C62 H31 3.0300 . 2_657 no
C63 H24B 3.0000 . 2_657 no
C64 H1A 3.0700 . 1_556 no
C64 H68A 3.0100 . . no
C64 H63 2.8600 . . no
C67 H8A 2.9700 . . no
C68 H15A 2.9300 . 1_556 no
C69 H67B 2.7400 . . no
C70 H56A 2.9300 . 1_655 no
H8A O10 2.1600 . . no
H8A O14 2.5100 . . no
H8A N7 2.3900 . . no
H8A C48 3.0900 . . no
H8A C53 2.7200 . . no
H8A C67 2.9700 . . no
H8A H67C 2.5100 . . no
H8A H7 2.4800 . . no
H1A O13 1.9700 . 1_554 no
H1A C64 3.0700 . 1_554 no
H1A H7 2.1600 . . no
H2A N1 2.3300 . . no
H2A C11 2.7400 . . no
H2A O3 2.9000 . . no
H2A C20 2.8100 . . no
H2A H19B 2.2600 . . no
H2A C19 2.7800 . . no
H2A H20A 2.2800 . . no
H3 O4 2.6500 . . no
H3 C16 2.9700 . . no
H3 H15B 2.5600 . 2_656 no
H3 O1 2.6600 . . no
H3A O4 2.8400 . . no
H3A N2 2.3600 . . no
H3A O3 2.1200 . . no
H3A H25 2.1000 . . no
H3A C16 2.5500 . . no
H4A O4 2.1700 . . no
H4A N3 2.4300 . . no
H4A C35 2.9200 . . no
H4A C36 2.9400 . . no
H4A C21 2.6200 . . no
H4A H36A 2.4200 . . no
H4A H35A 2.4600 . . no
H5 H7 2.3200 . . no
H5 H63 2.4800 . 1_554 no
H5 H65 2.2600 . 1_554 no
H5 O13 2.4900 . 1_554 no
H5A O7 2.8900 . . no
H5A N4 2.4100 . . no
H5A O5 2.2400 . . no
H5A H41 2.1600 . . no
H5A C32 2.6500 . . no
H6 O15 2.7400 . 1_554 no
H6A O7 2.1100 . . no
H6A N5 2.3600 . . no
H6A C32 3.0800 . . no
H6A O8 2.7800 . . no
H6A C43 3.0100 . . no
H6A C51 2.9200 . . no
H6A H50 2.3100 . . no
H6A H51B 2.4100 . . no
H6A C37 2.4700 . . no
H7 H1A 2.1600 . . no
H7 H5 2.3200 . . no
H7 O13 2.5800 . 1_554 no
H7 H24B 2.5200 . 2_656 no
H7 H8A 2.4800 . . no
H7A O8 2.1900 . . no
H7A O10 2.8700 . . no
H7A C48 2.6200 . . no
H7A H57 2.3000 . . no
H7A N6 2.3900 . . no
H8B Br1 3.0500 . 1_455 no
H9A O3 2.7600 . . no
H9A C11 2.6700 . . no
H9B Br1 3.1800 . 1_455 no
H9B O4 2.3700 . . no
H13A O3 2.3400 . . no
H13A C11 2.8600 . . no
H13A H15C 2.4900 . . no
H13B H14B 2.5000 . . no
H13B C2 3.0500 . 2_646 no
H13B C3 2.9700 . 2_646 no
H13C O15 2.7100 . 1_454 no
H13C C11 3.0600 . . no
H13C H14A 2.5400 . . no
H14A H13C 2.5400 . . no
H14A H70C 2.5400 . 1_454 no
H14B H13B 2.5000 . . no
H14B H36C 2.5200 . 2_646 no
H14C O11 2.4600 . 1_554 no
H14C H15A 2.4700 . . no
H15A C68 2.9300 . 1_554 no
H15A H14C 2.4700 . . no
H15B O1 2.6800 . 2_646 no
H15B H3 2.5600 . 2_646 no
H15C O3 2.6700 . . no
H15C C11 2.7800 . . no
H15C H13A 2.4900 . . no
H15C O1 2.8300 . 2_646 no
H17 Br2 3.0100 . 1_655 no
H17 O4 2.7300 . . no
H17 C29 3.0600 . 1_655 no
H17 H19A 2.4300 . . no
H18 O5 2.8000 . . no
H18 C30 2.9300 . 1_655 no
H18 Br4 3.1100 . 2_747 no
H19A C27 2.9200 . 1_655 no
H19A C28 2.9600 . 1_655 no
H19A H17 2.4300 . . no
H19B N2 2.7000 . . no
H19B H2A 2.2600 . . no
H19B H20A 2.6000 . . no
H19B H68B 2.6000 . 1_554 no
H19C H20C 2.5200 . . no
H20A N2 2.7300 . . no
H20A H2A 2.2800 . . no
H20A H19B 2.6000 . . no
H20B C21 2.6800 . . no
H20C H19C 2.5200 . . no
H23A O5 2.6400 . . no
H23A C21 2.7900 . . no
H23A Br4 3.2300 . 2_747 no
H23B O7 2.4500 . . no
H24A N3 2.8100 . . no
H24A O1 2.6300 . 2_646 no
H24B O12 2.8600 . 2_647 no
H24B C63 3.0000 . 2_647 no
H24B H7 2.5200 . 2_646 no
H24B H63 2.2700 . 2_647 no
H25 O3 2.4500 . . no
H25 H3A 2.1000 . . no
H25 H27 2.4000 . . no
H27 H25 2.4000 . . no
H28 Br1 2.9400 . 1_455 no
H31 O6 2.5200 . . no
H31 C62 3.0300 . 2_647 no
H33 O7 2.5800 . . no
H33 H35C 2.4300 . . no
H34 O8 2.6800 . . no
H34 C52 3.0600 . 2_657 no
H34 H52B 2.3800 . 2_657 no
H35A O4 2.7100 . . no
H35A N4 2.8200 . . no
H35A H4A 2.4600 . . no
H35A H36A 2.5600 . . no
H35B H36C 2.5200 . . no
H35C C28 3.0700 . . no
H35C H33 2.4300 . . no
H36A Br2 3.1900 . 1_655 no
H36A O4 2.5200 . . no
H36A N4 2.8500 . . no
H36A H4A 2.4200 . . no
H36A H35A 2.5600 . . no
H36B Br2 3.0900 . 1_655 no
H36B C37 2.6500 . . no
H36C H35B 2.5200 . . no
H36C H14B 2.5200 . 2_656 no
H39A Br2 3.0800 . 1_655 no
H39B O10 2.5100 . . no
H40A H51C 2.5800 . 1_655 no
H40B O10 2.7300 . . no
H41 O5 2.6000 . . no
H41 H5A 2.1600 . . no
H41 H43 2.4800 . . no
H43 O5 2.9100 . . no
H43 C23 3.0100 . . no
H43 H41 2.4800 . . no
H44 O12 2.4100 . 2_647 no
H44 C56 2.9300 . 2_647 no
H44 C57 3.0600 . 2_647 no
H44 H56A 2.5000 . 2_647 no
H47 O9 2.4700 . . no
H49 O10 2.7000 . . no
H49 H52B 2.3400 . . no
H50 O7 2.8100 . . no
H50 H6A 2.3100 . . no
H51A O9 2.8300 . 1_455 no
H51A H52C 2.5300 . . no
H51B O7 2.6500 . . no
H51B N6 2.7800 . . no
H51B H6A 2.4100 . . no
H51C C53 2.6400 . . no
H51C H40A 2.5800 . 1_455 no
H52A O11 2.6000 . . no
H52A C53 2.9000 . . no
H52B H49 2.3400 . . no
H52B H34 2.3800 . 2_647 no
H52C H51A 2.5300 . . no
H55A C53 2.9800 . . no
H55B O11 2.6800 . . no
H55B O13 2.5600 . . no
H56A C70 2.9300 . 1_455 no
H56A H70B 2.5700 . 1_455 no
H56A C44 2.9900 . 2_657 no
H56A H44 2.5000 . 2_657 no
H56B O13 2.8200 . . no
H57 H7A 2.3000 . . no
H57 H59 2.4000 . . no
H57 Br3 3.1500 . 2_657 no
H59 O8 2.2900 . . no
H59 H57 2.4000 . . no
H63 O12 2.5300 . . no
H63 O13 2.6200 . . no
H63 C64 2.8600 . . no
H63 H5 2.4800 . 1_556 no
H63 H24B 2.2700 . 2_657 no
H65 O13 2.3000 . . no
H65 C5 2.9700 . 1_556 no
H65 H5 2.2600 . 1_556 no
H65 H68B 2.3300 . . no
H66 O15 2.7900 . . no
H67A H68C 2.5600 . . no
H67B O14 2.9100 . . no
H67B C69 2.7400 . . no
H67C O10 2.5200 . . no
H67C N8 2.7900 . . no
H67C H8A 2.5100 . . no
H67C H68A 2.4700 . . no
H68A O11 2.5300 . . no
H68A N8 2.7400 . . no
H68A C64 3.0100 . . no
H68A H67C 2.4700 . . no
H68B H19B 2.6000 . 1_556 no
H68B H65 2.3300 . . no
H68C H67A 2.5600 . . no
H68C Br1 3.0300 . 2_747 no
H70A Br4 3.1700 . . no
H70A O15 2.5600 . . no
H70A C61 3.0700 . . no
H70B C40 3.0700 . . no
H70B H56A 2.5700 . 1_655 no
H70C O15 2.6200 . . no
H70C C55 3.0800 . 1_655 no
H70C H14A 2.5400 . 1_656 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
N8 H8A O10 0.8800 2.1600 3.016(3) 163.00 . yes
N8 H8A N7 0.8800 2.3900 2.750(3) 105.00 . yes
N1 H1A O13 0.8800 1.9700 2.844(3) 174.00 1_554 yes
N2 H2A N1 0.8800 2.3300 2.721(3) 107.00 . yes
N3 H3A O3 0.8800 2.1200 2.990(3) 170.00 . yes
N3 H3A N2 0.8800 2.3600 2.734(3) 106.00 . yes
N4 H4A O4 0.8800 2.1700 3.051(3) 176.00 . yes
N4 H4A N3 0.8800 2.4300 2.772(3) 104.00 . yes
N5 H5A O5 0.8800 2.2400 3.101(3) 166.00 . yes
N5 H5A N4 0.8800 2.4100 2.772(3) 105.00 . yes
N6 H6A O7 0.8800 2.1100 2.983(3) 170.00 . yes
N6 H6A N5 0.8800 2.3600 2.732(3) 106.00 . yes
N7 H7A O8 0.8800 2.1900 3.070(3) 174.00 . yes
N7 H7A N6 0.8800 2.3900 2.748(3) 104.00 . yes
C5 H5 O13 0.9500 2.4900 3.352(4) 150.00 1_554 yes
C7 H7 O13 1.0000 2.5800 3.377(3) 136.00 1_554 yes
C9 H9B O4 0.9900 2.3700 2.834(4) 108.00 . yes
C13 H13A O3 0.9800 2.3400 2.859(4) 112.00 . yes
C14 H14C O11 0.9800 2.4600 3.428(5) 168.00 1_554 yes
C23 H23B O7 0.9900 2.4500 2.839(4) 103.00 . yes
C25 H25 O3 1.0000 2.4500 3.363(4) 152.00 . yes
C36 H36A O4 0.9800 2.5200 3.408(4) 151.00 . yes
C41 H41 O5 1.0000 2.6000 3.493(4) 149.00 . yes
C44 H44 O12 0.9500 2.4100 3.321(4) 160.00 2_647 yes
C47 H47 O9 0.9500 2.4700 2.804(5) 100.00 . yes
C52 H52A O11 0.9800 2.6000 3.185(6) 119.00 . yes
C59 H59 O8 0.9500 2.2900 3.172(4) 154.00 . yes
C65 H65 O13 1.0000 2.3000 2.769(4) 108.00 . yes
C67 H67C O10 0.9800 2.5200 3.265(4) 133.00 . yes
C68 H68A O11 0.9800 2.5300 3.494(4) 167.00 . 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 -38.9(3) . . . . no
C7 O1 C8 C9 46.8(3) . . . . no
C8 O1 C7 C4 -166.7(2) . . . . no
C11 O2 C12 C14 172.6(3) . . . . no
C11 O2 C12 C15 -69.8(3) . . . . no
C11 O2 C12 C13 54.6(4) . . . . no
C12 O2 C11 N1 167.8(2) . . . . no
C12 O2 C11 O3 -12.4(5) . . . . no
C24 O6 C25 C26 -143.4(3) . . . . no
C24 O6 C25 C22 -18.4(3) . . . . no
C25 O6 C24 C23 39.9(3) . . . . no
C40 O9 C41 C38 5.7(4) . . . . no
C40 O9 C41 C42 -119.3(4) . . . . no
C41 O9 C40 C39 -22.0(5) . . . . no
C56 O12 C57 C54 -23.0(3) . . . . no
C57 O12 C56 C55 5.9(3) . . . . no
C56 O12 C57 C58 -150.0(2) . . . . no
C70 O14 C69 C65 -179.2(3) . . . . no
C70 O14 C69 O15 -0.1(5) . . . . no
C11 N1 C10 C7 -171.5(3) . . . . no
C10 N1 C11 O2 158.8(2) . . . . no
C10 N1 C11 O3 -20.9(4) . . . . no
C11 N1 C10 C16 66.8(4) . . . . no
C11 N1 C10 C9 -59.2(3) . . . . no
C16 N2 C17 C21 59.7(3) . . . . no
C16 N2 C17 C18 -175.8(3) . . . . no
C17 N2 C16 O4 0.7(5) . . . . no
C17 N2 C16 C10 179.8(3) . . . . no
C22 N3 C21 C17 -175.6(2) . . . . no
C22 N3 C21 O5 3.0(4) . . . . no
C21 N3 C22 C23 -73.5(3) . . . . no
C21 N3 C22 C32 53.2(3) . . . . no
C21 N3 C22 C25 175.0(2) . . . . no
C32 N4 C33 C37 64.8(4) . . . . no
C32 N4 C33 C34 -169.1(3) . . . . no
C33 N4 C32 C22 173.0(3) . . . . no
C33 N4 C32 O7 -4.5(4) . . . . no
C38 N5 C37 O8 5.9(4) . . . . no
C37 N5 C38 C39 -73.6(4) . . . . no
C37 N5 C38 C41 172.1(3) . . . . no
C38 N5 C37 C33 -172.7(3) . . . . no
C37 N5 C38 C48 51.5(3) . . . . no
C49 N6 C48 C38 173.5(2) . . . . no
C48 N6 C49 C53 61.6(4) . . . . no
C48 N6 C49 C50 -173.5(3) . . . . no
C49 N6 C48 O10 -4.6(4) . . . . no
C53 N7 C54 C55 -64.1(3) . . . . no
C54 N7 C53 C49 -179.9(3) . . . . no
C53 N7 C54 C57 -177.7(3) . . . . no
C54 N7 C53 O11 0.6(4) . . . . no
C53 N7 C54 C64 61.3(3) . . . . no
C64 N8 C65 C69 -126.4(3) . . . . no
C64 N8 C65 C66 106.4(3) . . . . no
C65 N8 C64 C54 176.9(3) . . . . no
C65 N8 C64 O13 1.9(4) . . . . no
C6 C1 C2 C3 -1.6(5) . . . . no
Br1 C1 C2 C3 177.7(2) . . . . no
C2 C1 C6 C5 2.4(5) . . . . no
Br1 C1 C6 C5 -176.8(2) . . . . no
C1 C2 C3 C4 -0.5(5) . . . . no
C2 C3 C4 C5 1.5(4) . . . . no
C2 C3 C4 C7 -176.2(3) . . . . no
C3 C4 C5 C6 -0.6(5) . . . . no
C3 C4 C7 O1 42.3(3) . . . . no
C5 C4 C7 C10 104.7(3) . . . . no
C3 C4 C7 C10 -77.6(3) . . . . no
C7 C4 C5 C6 177.2(3) . . . . no
C5 C4 C7 O1 -135.4(3) . . . . no
C4 C5 C6 C1 -1.3(5) . . . . no
O1 C7 C10 C16 -102.0(3) . . . . no
O1 C7 C10 C9 16.2(3) . . . . no
C4 C7 C10 C16 20.2(3) . . . . no
O1 C7 C10 N1 135.6(2) . . . . no
C4 C7 C10 C9 138.3(3) . . . . no
C4 C7 C10 N1 -102.3(3) . . . . no
O1 C8 C9 C10 -34.2(3) . . . . no
C8 C9 C10 N1 -105.3(3) . . . . no
C8 C9 C10 C16 128.4(3) . . . . no
C8 C9 C10 C7 10.7(3) . . . . no
N1 C10 C16 N2 23.4(4) . . . . no
C7 C10 C16 N2 -97.1(3) . . . . no
C9 C10 C16 N2 150.4(3) . . . . no
C7 C10 C16 O4 82.0(4) . . . . no
N1 C10 C16 O4 -157.5(3) . . . . no
C9 C10 C16 O4 -30.5(4) . . . . no
N2 C17 C18 C20 -64.8(3) . . . . no
C18 C17 C21 O5 72.9(3) . . . . no
C18 C17 C21 N3 -108.4(3) . . . . no
C21 C17 C18 C20 60.4(3) . . . . no
N2 C17 C18 C19 61.4(3) . . . . no
N2 C17 C21 O5 -162.6(2) . . . . no
C21 C17 C18 C19 -173.4(2) . . . . no
N2 C17 C21 N3 16.1(3) . . . . no
C25 C22 C32 O7 86.5(3) . . . . no
C32 C22 C25 C26 -9.2(3) . . . . no
C23 C22 C32 N4 154.4(3) . . . . no
N3 C22 C23 C24 -83.8(3) . . . . no
N3 C22 C32 O7 -153.2(3) . . . . no
C23 C22 C32 O7 -28.1(4) . . . . no
C32 C22 C25 O6 -130.6(2) . . . . no
C25 C22 C23 C24 31.4(3) . . . . no
C32 C22 C23 C24 150.9(3) . . . . no
N3 C22 C32 N4 29.2(4) . . . . no
C23 C22 C25 O6 -9.4(3) . . . . no
C25 C22 C32 N4 -91.1(3) . . . . no
N3 C22 C25 C26 -131.2(3) . . . . no
C23 C22 C25 C26 111.9(3) . . . . no
N3 C22 C25 O6 107.5(2) . . . . no
C22 C23 C24 O6 -44.0(3) . . . . no
O6 C25 C26 C27 -150.7(3) . . . . no
C22 C25 C26 C27 90.3(3) . . . . no
C22 C25 C26 C31 -88.9(4) . . . . no
O6 C25 C26 C31 30.1(4) . . . . no
C25 C26 C27 C28 -178.8(3) . . . . no
C31 C26 C27 C28 0.4(5) . . . . no
C27 C26 C31 C30 0.5(5) . . . . no
C25 C26 C31 C30 179.7(3) . . . . no
C26 C27 C28 C29 -1.6(5) . . . . no
C27 C28 C29 Br2 -176.1(3) . . . . no
C27 C28 C29 C30 2.0(5) . . . . no
C28 C29 C30 C31 -1.1(5) . . . . no
Br2 C29 C30 C31 177.0(2) . . . . no
C29 C30 C31 C26 -0.2(5) . . . . no
N4 C33 C37 N5 13.5(4) . . . . no
C34 C33 C37 N5 -114.8(3) . . . . no
C34 C33 C37 O8 66.5(4) . . . . no
N4 C33 C34 C36 -67.8(3) . . . . no
N4 C33 C34 C35 59.4(4) . . . . no
C37 C33 C34 C35 -173.3(3) . . . . no
C37 C33 C34 C36 59.6(3) . . . . no
N4 C33 C37 O8 -165.2(3) . . . . no
N5 C38 C48 N6 25.6(4) . . . . no
N5 C38 C48 O10 -156.3(3) . . . . no
C48 C38 C41 C42 17.7(4) . . . . no
N5 C38 C41 C42 -103.8(3) . . . . no
N5 C38 C39 C40 -141.4(3) . . . . no
C39 C38 C48 N6 152.5(3) . . . . no
C41 C38 C48 O10 82.5(3) . . . . no
C39 C38 C48 O10 -29.5(4) . . . . no
C48 C38 C41 O9 -105.9(3) . . . . no
C41 C38 C48 N6 -95.6(3) . . . . no
C48 C38 C39 C40 93.6(3) . . . . no
N5 C38 C41 O9 132.7(3) . . . . no
C41 C38 C39 C40 -22.6(3) . . . . no
C39 C38 C41 O9 11.4(3) . . . . no
C39 C38 C41 C42 135.0(3) . . . . no
C38 C39 C40 O9 28.2(4) . . . . no
O9 C41 C42 C47 18.5(5) . . . . no
O9 C41 C42 C43 -164.2(3) . . . . no
C38 C41 C42 C43 75.1(4) . . . . no
C38 C41 C42 C47 -102.3(4) . . . . no
C43 C42 C47 C46 -0.8(6) . . . . no
C41 C42 C47 C46 176.5(3) . . . . no
C47 C42 C43 C44 2.2(5) . . . . no
C41 C42 C43 C44 -175.2(3) . . . . no
C42 C43 C44 C45 -1.1(5) . . . . no
C43 C44 C45 Br3 179.0(3) . . . . no
C43 C44 C45 C46 -1.6(6) . . . . no
Br3 C45 C46 C47 -177.6(3) . . . . no
C44 C45 C46 C47 3.0(6) . . . . no
C45 C46 C47 C42 -1.8(6) . . . . no
N6 C49 C53 O11 -161.1(3) . . . . no
C50 C49 C53 N7 -104.3(3) . . . . no
N6 C49 C53 N7 19.4(4) . . . . no
C53 C49 C50 C51 50.8(4) . . . . no
C53 C49 C50 C52 -76.9(4) . . . . no
C50 C49 C53 O11 75.2(4) . . . . no
N6 C49 C50 C51 -74.3(3) . . . . no
N6 C49 C50 C52 158.0(3) . . . . no
C55 C54 C57 C58 150.1(3) . . . . no
N7 C54 C64 O13 -158.0(3) . . . . no
C64 C54 C57 C58 33.0(3) . . . . no
C55 C54 C64 N8 153.3(3) . . . . no
C57 C54 C64 O13 80.1(3) . . . . no
C64 C54 C57 O12 -87.0(3) . . . . no
N7 C54 C55 C56 -145.1(2) . . . . no
C57 C54 C55 C56 -26.6(3) . . . . no
N7 C54 C64 N8 26.7(4) . . . . no
C55 C54 C64 O13 -31.4(4) . . . . no
N7 C54 C57 O12 150.6(2) . . . . no
N7 C54 C57 C58 -89.5(3) . . . . no
C55 C54 C57 O12 30.2(3) . . . . no
C57 C54 C64 N8 -95.3(3) . . . . no
C64 C54 C55 C56 89.2(3) . . . . no
C54 C55 C56 O12 14.2(3) . . . . no
C54 C57 C58 C63 -79.9(3) . . . . no
O12 C57 C58 C63 38.5(3) . . . . no
O12 C57 C58 C59 -138.9(3) . . . . no
C54 C57 C58 C59 102.7(3) . . . . no
C57 C58 C63 C62 -177.1(3) . . . . no
C57 C58 C59 C60 177.2(3) . . . . no
C63 C58 C59 C60 -0.3(5) . . . . no
C59 C58 C63 C62 0.4(5) . . . . no
C58 C59 C60 C61 0.4(5) . . . . no
C59 C60 C61 Br4 -177.3(3) . . . . no
C59 C60 C61 C62 -0.6(5) . . . . no
C60 C61 C62 C63 0.7(5) . . . . no
Br4 C61 C62 C63 177.4(2) . . . . no
C61 C62 C63 C58 -0.6(5) . . . . no
N8 C65 C66 C67 62.2(4) . . . . no
C69 C65 C66 C68 169.7(3) . . . . no
N8 C65 C69 O14 -20.0(4) . . . . no
N8 C65 C69 O15 160.9(3) . . . . no
C66 C65 C69 O14 108.1(3) . . . . no
C66 C65 C69 O15 -71.0(4) . . . . no
N8 C65 C66 C68 -62.0(3) . . . . no
C69 C65 C66 C67 -66.1(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658945
