#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:56:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178982 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120580.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_4120580
loop_
_publ_author_name
'Sebaoun, Laure'
'Maurizot, Victor'
'Granier, Thierry'
'Kauffmann, Brice'
'Huc, Ivan'
_publ_section_title
;
 Aromatic Oligoamide β-Sheet Foldamers.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2168
_journal_page_last               2174
_journal_paper_doi               10.1021/ja412729s
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C94 H106 Cl12 N12 O22'
_chemical_formula_weight         2181.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.032(4)
_cell_angle_beta                 99.694(5)
_cell_angle_gamma                98.655(3)
_cell_formula_units_Z            1
_cell_length_a                   12.784(2)
_cell_length_b                   14.385(2)
_cell_length_c                   15.914(2)
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.4128
_cell_measurement_theta_min      3.0900
_cell_volume                     2600.0(6)
_computing_data_reduction        'Lp corrections applied'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37330
_diffrn_reflns_theta_full        72.76
_diffrn_reflns_theta_max         72.76
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.6206
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0850
_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)+(0.1098P)²+2.4032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                7499
_reflns_number_total             9161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412729s_si_009.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4120580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6968(4) 0.2258(4) -0.4554(3) 0.0560(11) Uani 1 1 d . . .
H1A H 0.6926 0.2478 -0.5070 0.084 Uiso 1 1 calc R . .
H1B H 0.6592 0.2656 -0.4105 0.084 Uiso 1 1 calc R . .
H1C H 0.6619 0.1522 -0.4801 0.084 Uiso 1 1 calc R . .
C2 C 0.8139(4) 0.2438(3) -0.4076(3) 0.0462(10) Uani 1 1 d . . .
H2A H 0.8528 0.2046 -0.4526 0.055 Uiso 1 1 calc R . .
H2B H 0.8499 0.3180 -0.3823 0.055 Uiso 1 1 calc R . .
C4 C 0.9133(3) 0.2394(3) -0.2715(3) 0.0423(9) Uani 1 1 d . . .
C5 C 0.9178(3) 0.2077(3) -0.1918(2) 0.0372(8) Uani 1 1 d . . .
C6 C 0.8316(3) 0.1506(3) -0.1757(2) 0.0393(9) Uani 1 1 d . . .
C7 C 0.8493(3) 0.1285(3) -0.0969(2) 0.0412(9) Uani 1 1 d . . .
H22 H 0.7913 0.0874 -0.0869 0.049 Uiso 1 1 calc R . .
C8 C 0.9508(3) 0.1656(3) -0.0324(2) 0.0382(8) Uani 1 1 d . . .
C9 C 1.0358(3) 0.2235(3) -0.0482(2) 0.0396(9) Uani 1 1 d . . .
C10 C 1.0199(3) 0.2439(3) -0.1274(3) 0.0425(9) Uani 1 1 d . . .
H20 H 1.0789 0.2828 -0.1383 0.051 Uiso 1 1 calc R . .
C12 C 0.6376(3) 0.0854(3) -0.2103(3) 0.0439(9) Uani 1 1 d . . .
H12A H 0.6466 0.1255 -0.1425 0.053 Uiso 1 1 calc R . .
H12B H 0.6249 0.0112 -0.2230 0.053 Uiso 1 1 calc R . .
C13 C 0.5418(3) 0.1058(3) -0.2669(3) 0.0483(10) Uani 1 1 d . . .
H13 H 0.4749 0.0851 -0.2474 0.058 Uiso 1 1 calc R . .
C14 C 0.5585(4) 0.2194(4) -0.2457(3) 0.0600(12) Uani 1 1 d . . .
H14A H 0.5698 0.2590 -0.1783 0.090 Uiso 1 1 calc R . .
H14B H 0.4939 0.2314 -0.2792 0.090 Uiso 1 1 calc R . .
H14C H 0.6226 0.2415 -0.2657 0.090 Uiso 1 1 calc R . .
C15 C 0.5233(4) 0.0402(4) -0.3707(3) 0.0627(13) Uani 1 1 d . . .
H15A H 0.5125 -0.0327 -0.3816 0.094 Uiso 1 1 calc R . .
H15B H 0.5870 0.0602 -0.3922 0.094 Uiso 1 1 calc R . .
H15C H 0.4584 0.0507 -0.4052 0.094 Uiso 1 1 calc R . .
C17 C 1.2311(3) 0.3072(3) 0.0002(3) 0.0468(10) Uani 1 1 d . . .
H17A H 1.2864 0.3488 0.0598 0.056 Uiso 1 1 calc R . .
H17B H 1.2140 0.3539 -0.0300 0.056 Uiso 1 1 calc R . .
C18 C 1.2782(4) 0.2267(3) -0.0619(3) 0.0537(11) Uani 1 1 d . . .
H18 H 1.2256 0.1912 -0.1248 0.064 Uiso 1 1 calc R . .
C19 C 1.2962(5) 0.1455(4) -0.0238(4) 0.0759(15) Uani 1 1 d . . .
H19A H 1.3266 0.0938 -0.0663 0.114 Uiso 1 1 calc R . .
H19B H 1.2264 0.1119 -0.0188 0.114 Uiso 1 1 calc R . .
H19C H 1.3471 0.1790 0.0382 0.114 Uiso 1 1 calc R . .
C20 C 1.3848(4) 0.2792(4) -0.0734(3) 0.0714(14) Uani 1 1 d . . .
H20A H 1.4164 0.2269 -0.1140 0.107 Uiso 1 1 calc R . .
H20B H 1.4363 0.3170 -0.0120 0.107 Uiso 1 1 calc R . .
H20C H 1.3702 0.3274 -0.1015 0.107 Uiso 1 1 calc R . .
C21 C 0.9551(4) 0.1354(3) 0.0489(3) 0.0434(9) Uani 1 1 d . . .
C24 C 1.0895(3) 0.1228(3) 0.1764(2) 0.0411(9) Uani 1 1 d . . .
C25 C 1.0175(3) 0.0709(3) 0.2096(2) 0.0426(9) Uani 1 1 d . . .
H27 H 0.9424 0.0459 0.1780 0.051 Uiso 1 1 calc R . .
C26 C 1.0564(3) 0.0558(3) 0.2894(2) 0.0418(9) Uani 1 1 d . . .
C27 C 1.1678(3) 0.0945(3) 0.3350(2) 0.0394(9) Uani 1 1 d . . .
C28 C 1.2407(3) 0.1455(3) 0.3022(2) 0.0415(9) Uani 1 1 d . . .
C29 C 1.1989(3) 0.1579(3) 0.2216(2) 0.0431(9) Uani 1 1 d . . .
H19 H 1.2471 0.1915 0.1969 0.052 Uiso 1 1 calc R . .
C30 C 0.9790(3) 0.0049(3) 0.3286(3) 0.0474(10) Uani 1 1 d . . .
H30A H 1.0196 0.0003 0.3844 0.071 Uiso 0.50 1 calc PR . .
H30B H 0.9418 -0.0645 0.2816 0.071 Uiso 0.50 1 calc PR . .
H30C H 0.9249 0.0457 0.3455 0.071 Uiso 0.50 1 calc PR . .
H30D H 0.9046 -0.0127 0.2899 0.071 Uiso 0.50 1 calc PR . .
H30E H 0.9824 0.0521 0.3927 0.071 Uiso 0.50 1 calc PR . .
H30F H 0.9993 -0.0580 0.3288 0.071 Uiso 0.50 1 calc PR . .
C31 C 1.3587(3) 0.1935(3) 0.3541(3) 0.0503(10) Uani 1 1 d . . .
H31A H 1.3955 0.2257 0.3191 0.075 Uiso 1 1 calc R . .
H31B H 1.3944 0.1400 0.3605 0.075 Uiso 1 1 calc R . .
H31C H 1.3630 0.2459 0.4162 0.075 Uiso 1 1 calc R . .
C33 C 1.2043(3) 0.1684(3) 0.5040(2) 0.0385(8) Uani 1 1 d . . .
C34 C 1.2271(3) 0.1663(3) 0.5936(2) 0.0371(8) Uani 1 1 d . . .
C35 C 1.2265(3) 0.2511(3) 0.6727(2) 0.0359(8) Uani 1 1 d . . .
H6 H 1.2423 0.2485 0.7321 0.043 Uiso 1 1 calc R . .
C36 C 1.2036(3) 0.3386(3) 0.6663(2) 0.0365(8) Uani 1 1 d . . .
C37 C 1.1794(3) 0.3449(3) 0.5780(2) 0.0362(8) Uani 1 1 d . . .
C38 C 1.1818(3) 0.2583(3) 0.5004(2) 0.0400(9) Uani 1 1 d . . .
H11 H 1.1671 0.2612 0.4410 0.048 Uiso 1 1 calc R . .
C46 C 1.1296(3) 0.4318(3) 0.4756(2) 0.0372(9) Uani 1 1 d . . .
C47 C 1.2098(3) 0.4808(3) 0.4487(2) 0.0400(9) Uani 1 1 d . . .
C48 C 1.1853(3) 0.4864(3) 0.3619(2) 0.0388(8) Uani 1 1 d . . .
H21 H 1.2397 0.5213 0.3431 0.047 Uiso 1 1 calc R . .
C49 C 1.0806(3) 0.4405(3) 0.3029(2) 0.0361(8) Uani 1 1 d . . .
C50 C 1.0028(3) 0.3898(3) 0.3310(2) 0.0392(9) Uani 1 1 d . . .
H17 H 0.9320 0.3583 0.2904 0.047 Uiso 1 1 calc R . .
C51 C 1.0247(3) 0.3835(3) 0.4173(2) 0.0387(9) Uani 1 1 d . . .
C52 C 1.3241(3) 0.5302(3) 0.5111(3) 0.0511(11) Uani 1 1 d . . .
H52A H 1.3691 0.5607 0.4796 0.077 Uiso 1 1 calc R . .
H52B H 1.3561 0.4777 0.5240 0.077 Uiso 1 1 calc R . .
H52C H 1.3209 0.5842 0.5701 0.077 Uiso 1 1 calc R . .
C53 C 0.9382(4) 0.3269(3) 0.4455(3) 0.0476(10) Uani 1 1 d . . .
H53A H 0.9679 0.3302 0.5078 0.071 Uiso 0.50 1 calc PR . .
H53B H 0.9146 0.2547 0.4003 0.071 Uiso 0.50 1 calc PR . .
H53C H 0.8757 0.3590 0.4469 0.071 Uiso 0.50 1 calc PR . .
H53D H 0.8709 0.2990 0.3955 0.071 Uiso 0.50 1 calc PR . .
H53E H 0.9242 0.3746 0.5030 0.071 Uiso 0.50 1 calc PR . .
H53F H 0.9631 0.2703 0.4564 0.071 Uiso 0.50 1 calc PR . .
C55 C 1.1075(3) 0.4854(3) 0.1699(2) 0.0414(9) Uani 1 1 d . . .
C57 C 1.0456(3) 0.4884(3) 0.0809(2) 0.0361(8) Uani 1 1 d D . .
C58 C 1.1082(3) 0.5438(3) 0.0444(2) 0.0386(8) Uani 1 1 d D . .
H58 H 1.1835(17) 0.581(3) 0.078(2) 0.046 Uiso 1 1 d D . .
C59 C 0.9358(3) 0.4432(3) 0.0355(2) 0.0372(8) Uani 1 1 d . . .
C61 C 0.7607(3) 0.3506(3) 0.0305(2) 0.0441(9) Uani 1 1 d . . .
H61A H 0.7281 0.3102 0.0613 0.066 Uiso 1 1 calc R . .
H61B H 0.7464 0.3076 -0.0365 0.066 Uiso 1 1 calc R . .
H61C H 0.7285 0.4103 0.0398 0.066 Uiso 1 1 calc R . .
C70 C 0.4501(4) 0.5179(3) 0.2616(3) 0.0523(11) Uani 1 1 d . . .
H24 H 0.3771 0.5316 0.2433 0.063 Uiso 1 1 calc R . .
C71 C 0.6865(5) 0.1557(4) 0.1784(3) 0.0667(13) Uani 1 1 d U . .
H3 H 0.7398 0.1452 0.1383 0.080 Uiso 1 1 calc R A 1
N23 N 1.0569(3) 0.1430(3) 0.0968(2) 0.0457(8) Uani 1 1 d . . .
H23 H 1.1105 0.1637 0.0750 0.055 Uiso 1 1 calc R . .
N32 N 1.2044(3) 0.0888(2) 0.42311(19) 0.0418(8) Uani 1 1 d . . .
H32 H 1.2267 0.0344 0.4249 0.050 Uiso 1 1 calc R . .
N39 N 1.2489(3) 0.0778(2) 0.6080(2) 0.0418(8) Uani 1 1 d . . .
N42 N 1.2024(3) 0.4212(2) 0.75187(19) 0.0396(7) Uani 1 1 d . . .
N45 N 1.1545(3) 0.4276(2) 0.56621(19) 0.0431(8) Uani 1 1 d . . .
H45 H 1.1533 0.4816 0.6158 0.052 Uiso 1 1 calc R . .
N54 N 1.0473(3) 0.4457(2) 0.21559(19) 0.0396(7) Uani 1 1 d . . .
H54 H 0.9776 0.4193 0.1873 0.048 Uiso 1 1 calc R . .
O3 O 0.8172(2) 0.2098(2) -0.33190(17) 0.0469(7) Uani 1 1 d . . .
O5 O 0.9915(3) 0.2886(3) -0.2802(2) 0.0761(11) Uani 1 1 d . . .
O11 O 0.7327(2) 0.1163(2) -0.23815(17) 0.0454(7) Uani 1 1 d . . .
O16 O 1.1339(2) 0.2645(2) 0.01975(17) 0.0465(7) Uani 1 1 d . . .
O22 O 0.8719(3) 0.1038(3) 0.0681(2) 0.0583(8) Uani 1 1 d . . .
O40 O 1.2379(3) -0.0037(2) 0.53814(19) 0.0552(8) Uani 1 1 d . . .
O41 O 1.2776(2) 0.0840(2) 0.68794(17) 0.0466(7) Uani 1 1 d . . .
O43 O 1.2228(2) 0.4107(2) 0.82567(16) 0.0439(7) Uani 1 1 d . . .
O44 O 1.1805(3) 0.5014(2) 0.74879(17) 0.0489(7) Uani 1 1 d . . .
O56 O 1.2065(2) 0.5222(2) 0.19902(18) 0.0515(7) Uani 1 1 d . . .
O60 O 0.8757(2) 0.38519(19) 0.06993(16) 0.0395(6) Uani 1 1 d . . .
Cl1 Cl 0.43007(12) 0.39895(10) 0.27000(10) 0.0819(4) Uani 1 1 d . . .
Cl2 Cl 0.52118(12) 0.51599(11) 0.17563(9) 0.0787(4) Uani 1 1 d . . .
Cl3 Cl 0.52184(9) 0.61743(9) 0.37012(7) 0.0579(3) Uani 1 1 d . . .
Cl4 Cl 0.68735(12) 0.28545(9) 0.23660(9) 0.0768(4) Uani 1 1 d . B .
Cl5A Cl 0.5437(4) 0.0901(5) 0.1097(4) 0.0999(16) Uani 0.50 1 d PU B 1
Cl5B Cl 0.5860(5) 0.1011(4) 0.0792(3) 0.0957(15) Uani 0.50 1 d PU B 2
Cl6 Cl 0.70340(12) 0.09542(10) 0.25501(10) 0.0795(4) Uani 1 1 d . B .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O3 C2 C1 108.0(3) .
O5 C4 O3 121.9(4) .
O5 C4 C5 122.2(3) .
O3 C4 C5 115.9(4) .
C6 C5 C10 119.3(3) .
C6 C5 C4 126.4(3) .
C10 C5 C4 114.2(3) .
O11 C6 C5 119.0(3) .
O11 C6 C7 121.7(4) .
C5 C6 C7 119.2(3) .
C6 C7 C8 121.2(4) .
C9 C8 C7 119.2(3) .
C9 C8 C21 126.6(3) .
C7 C8 C21 114.2(3) .
C8 C9 C10 120.1(3) .
C8 C9 O16 118.0(3) .
C10 C9 O16 121.9(4) .
C9 C10 C5 120.9(4) .
O11 C12 C13 107.0(3) .
C14 C13 C15 111.9(4) .
C14 C13 C12 110.9(3) .
C15 C13 C12 110.8(4) .
O16 C17 C18 113.0(3) .
C17 C18 C20 108.9(4) .
C17 C18 C19 111.6(4) .
C20 C18 C19 111.2(4) .
O22 C21 N23 123.0(3) .
O22 C21 C8 121.7(3) .
N23 C21 C8 115.3(4) .
C29 C24 C25 120.3(3) .
C29 C24 N23 116.4(4) .
C25 C24 N23 123.3(3) .
C26 C25 C24 119.5(4) .
C25 C26 C27 118.8(4) .
C25 C26 C30 120.0(4) .
C27 C26 C30 121.1(3) .
C28 C27 C26 122.3(3) .
C28 C27 N32 119.4(3) .
C26 C27 N32 118.1(4) .
C27 C28 C29 117.2(4) .
C27 C28 C31 122.7(3) .
C29 C28 C31 120.0(4) .
C24 C29 C28 121.9(4) .
N32 C33 C38 119.1(3) .
N32 C33 C34 124.2(3) .
C38 C33 C34 116.7(3) .
C35 C34 C33 120.6(3) .
C35 C34 N39 116.4(3) .
C33 C34 N39 123.0(3) .
C36 C35 C34 121.0(3) .
C35 C36 C37 120.9(3) .
C35 C36 N42 116.8(3) .
C37 C36 N42 122.4(3) .
N45 C37 C38 119.5(3) .
N45 C37 C36 124.1(3) .
C38 C37 C36 116.4(3) .
C33 C38 C37 124.5(3) .
C47 C46 C51 122.0(3) .
C47 C46 N45 119.3(3) .
C51 C46 N45 118.7(3) .
C46 C47 C48 119.4(3) .
C46 C47 C52 121.7(3) .
C48 C47 C52 118.9(4) .
C49 C48 C47 119.7(4) .
C50 C49 C48 119.5(3) .
C50 C49 N54 116.8(3) .
C48 C49 N54 123.7(3) .
C49 C50 C51 122.0(3) .
C50 C51 C46 117.3(4) .
C50 C51 C53 120.7(3) .
C46 C51 C53 122.0(3) .
O56 C55 N54 123.3(3) .
O56 C55 C57 120.3(4) .
N54 C55 C57 116.3(3) .
C58 C57 C59 119.0(3) .
C58 C57 C55 114.0(3) .
C59 C57 C55 127.0(3) .
C57 C58 C59 121.9(4) 2_765
O60 C59 C57 118.6(3) .
O60 C59 C58 122.3(3) 2_765
C57 C59 C58 119.1(3) 2_765
Cl1 C70 Cl3 110.4(2) .
Cl1 C70 Cl2 110.8(3) .
Cl3 C70 Cl2 110.1(3) .
Cl5B C71 Cl4 109.8(3) .
Cl5B C71 Cl6 120.6(4) .
Cl4 C71 Cl6 111.9(3) .
Cl5B C71 Cl5A 26.2(2) .
Cl4 C71 Cl5A 106.1(3) .
Cl6 C71 Cl5A 101.1(3) .
C21 N23 C24 129.7(4) .
C33 N32 C27 119.5(3) .
O41 N39 O40 121.9(3) .
O41 N39 C34 119.6(3) .
O40 N39 C34 118.4(3) .
O43 N42 O44 122.0(3) .
O43 N42 C36 119.3(3) .
O44 N42 C36 118.7(3) .
C37 N45 C46 123.0(3) .
C55 N54 C49 128.9(3) .
C4 O3 C2 115.1(3) .
C6 O11 C12 119.2(3) .
C9 O16 C17 120.6(3) .
C59 O60 C61 118.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.496(6) .
C2 O3 1.458(4) .
C4 O5 1.194(5) .
C4 O3 1.323(4) .
C4 C5 1.496(5) .
C5 C6 1.390(5) .
C5 C10 1.403(5) .
C6 O11 1.361(4) .
C6 C7 1.397(5) .
C7 C8 1.398(5) .
C8 C9 1.383(5) .
C8 C21 1.507(5) .
C9 C10 1.388(5) .
C9 O16 1.390(4) .
C12 O11 1.427(5) .
C12 C13 1.527(5) .
C13 C14 1.513(6) .
C13 C15 1.519(6) .
C17 O16 1.436(5) .
C17 C18 1.494(6) .
C18 C20 1.530(7) .
C18 C19 1.533(6) .
C21 O22 1.224(5) .
C21 N23 1.359(5) .
C24 C29 1.380(5) .
C24 C25 1.392(6) .
C24 N23 1.413(4) .
C25 C26 1.391(5) .
C26 C27 1.405(5) .
C26 C30 1.495(6) .
C27 C28 1.387(6) .
C27 N32 1.438(4) .
C28 C29 1.390(5) .
C28 C31 1.508(5) .
C33 N32 1.365(4) .
C33 C38 1.386(5) .
C33 C34 1.420(5) .
C34 C35 1.387(5) .
C34 N39 1.433(4) .
C35 C36 1.370(5) .
C36 C37 1.426(4) .
C36 N42 1.438(4) .
C37 N45 1.347(4) .
C37 C38 1.396(5) .
C46 C47 1.374(5) .
C46 C51 1.399(5) .
C46 N45 1.449(4) .
C47 C48 1.400(5) .
C47 C52 1.515(5) .
C48 C49 1.398(5) .
C49 C50 1.377(5) .
C49 N54 1.417(4) .
C50 C51 1.394(5) .
C51 C53 1.502(6) .
C55 O56 1.230(5) .
C55 N54 1.348(5) .
C55 C57 1.521(5) .
C57 C58 1.388(5) .
C57 C59 1.395(5) .
C58 C59 1.392(4) 2_765
C59 O60 1.370(4) .
C59 C58 1.392(4) 2_765
C61 O60 1.428(5) .
C70 Cl1 1.751(5) .
C70 Cl3 1.758(4) .
C70 Cl2 1.759(5) .
C71 Cl5B 1.687(7) .
C71 Cl4 1.742(5) .
C71 Cl6 1.745(5) .
C71 Cl5A 1.859(7) .
N39 O41 1.229(4) .
N39 O40 1.244(4) .
N42 O43 1.230(3) .
N42 O44 1.244(4) .
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_4
O5 C4 C5 C6 -180.0(4) . .
O3 C4 C5 C6 0.1(6) . .
O5 C4 C5 C10 2.2(6) . .
O3 C4 C5 C10 -177.7(3) . .
C10 C5 C6 O11 179.6(3) . .
C4 C5 C6 O11 2.0(6) . .
C10 C5 C6 C7 -1.5(5) . .
C4 C5 C6 C7 -179.2(3) . .
O11 C6 C7 C8 -179.0(3) . .
C5 C6 C7 C8 2.3(6) . .
C6 C7 C8 C9 -1.3(6) . .
C6 C7 C8 C21 179.3(3) . .
C7 C8 C9 C10 -0.3(6) . .
C21 C8 C9 C10 179.0(4) . .
C7 C8 C9 O16 176.3(3) . .
C21 C8 C9 O16 -4.4(6) . .
C8 C9 C10 C5 1.0(6) . .
O16 C9 C10 C5 -175.5(3) . .
C6 C5 C10 C9 0.0(6) . .
C4 C5 C10 C9 177.9(3) . .
O11 C12 C13 C14 -61.8(4) . .
O11 C12 C13 C15 63.1(4) . .
O16 C17 C18 C20 -176.4(3) . .
O16 C17 C18 C19 -53.2(5) . .
C9 C8 C21 O22 163.9(4) . .
C7 C8 C21 O22 -16.8(5) . .
C9 C8 C21 N23 -17.9(6) . .
C7 C8 C21 N23 161.4(3) . .
C29 C24 C25 C26 0.8(5) . .
N23 C24 C25 C26 -178.9(3) . .
C24 C25 C26 C27 0.6(5) . .
C24 C25 C26 C30 176.9(3) . .
C25 C26 C27 C28 -1.2(5) . .
C30 C26 C27 C28 -177.5(3) . .
C25 C26 C27 N32 173.0(3) . .
C30 C26 C27 N32 -3.3(5) . .
C26 C27 C28 C29 0.4(5) . .
N32 C27 C28 C29 -173.7(3) . .
C26 C27 C28 C31 175.8(3) . .
N32 C27 C28 C31 1.7(5) . .
C25 C24 C29 C28 -1.7(6) . .
N23 C24 C29 C28 178.0(3) . .
C27 C28 C29 C24 1.1(5) . .
C31 C28 C29 C24 -174.5(4) . .
N32 C33 C34 C35 179.2(4) . .
C38 C33 C34 C35 0.0(6) . .
N32 C33 C34 N39 -2.4(6) . .
C38 C33 C34 N39 178.3(4) . .
C33 C34 C35 C36 0.3(6) . .
N39 C34 C35 C36 -178.2(3) . .
C34 C35 C36 C37 0.1(6) . .
C34 C35 C36 N42 178.5(3) . .
C35 C36 C37 N45 178.9(4) . .
N42 C36 C37 N45 0.6(6) . .
C35 C36 C37 C38 -0.6(6) . .
N42 C36 C37 C38 -179.0(4) . .
N32 C33 C38 C37 -179.9(4) . .
C34 C33 C38 C37 -0.6(6) . .
N45 C37 C38 C33 -178.7(4) . .
C36 C37 C38 C33 0.9(6) . .
C51 C46 C47 C48 2.5(5) . .
N45 C46 C47 C48 -179.0(3) . .
C51 C46 C47 C52 -178.1(3) . .
N45 C46 C47 C52 0.4(5) . .
C46 C47 C48 C49 -1.3(5) . .
C52 C47 C48 C49 179.4(3) . .
C47 C48 C49 C50 -0.2(5) . .
C47 C48 C49 N54 177.4(3) . .
C48 C49 C50 C51 0.5(5) . .
N54 C49 C50 C51 -177.3(3) . .
C49 C50 C51 C46 0.7(5) . .
C49 C50 C51 C53 -179.5(3) . .
C47 C46 C51 C50 -2.2(5) . .
N45 C46 C51 C50 179.3(3) . .
C47 C46 C51 C53 178.0(3) . .
N45 C46 C51 C53 -0.6(5) . .
O56 C55 C57 C58 -6.1(5) . .
N54 C55 C57 C58 170.7(3) . .
O56 C55 C57 C59 174.6(4) . .
N54 C55 C57 C59 -8.5(5) . .
C59 C57 C58 C59 1.0(6) . 2_765
C55 C57 C58 C59 -178.3(3) . 2_765
C58 C57 C59 O60 177.5(3) . .
C55 C57 C59 O60 -3.3(5) . .
C58 C57 C59 C58 -0.9(6) . 2_765
C55 C57 C59 C58 178.3(3) . 2_765
O22 C21 N23 C24 -3.0(6) . .
C8 C21 N23 C24 178.8(4) . .
C29 C24 N23 C21 -166.7(4) . .
C25 C24 N23 C21 13.0(6) . .
C38 C33 N32 C27 -7.9(6) . .
C34 C33 N32 C27 172.8(4) . .
C28 C27 N32 C33 84.7(5) . .
C26 C27 N32 C33 -89.6(4) . .
C35 C34 N39 O41 -8.0(5) . .
C33 C34 N39 O41 173.6(4) . .
C35 C34 N39 O40 171.9(4) . .
C33 C34 N39 O40 -6.6(6) . .
C35 C36 N42 O43 0.8(5) . .
C37 C36 N42 O43 179.2(3) . .
C35 C36 N42 O44 -179.1(3) . .
C37 C36 N42 O44 -0.7(6) . .
C38 C37 N45 C46 0.0(6) . .
C36 C37 N45 C46 -179.6(4) . .
C47 C46 N45 C37 -98.5(4) . .
C51 C46 N45 C37 80.1(5) . .
O56 C55 N54 C49 2.2(6) . .
C57 C55 N54 C49 -174.5(3) . .
C50 C49 N54 C55 -176.3(3) . .
C48 C49 N54 C55 6.1(6) . .
O5 C4 O3 C2 -1.5(6) . .
C5 C4 O3 C2 178.4(3) . .
C1 C2 O3 C4 -167.0(3) . .
C5 C6 O11 C12 -161.6(3) . .
C7 C6 O11 C12 19.6(5) . .
C13 C12 O11 C6 150.7(3) . .
C8 C9 O16 C17 167.3(3) . .
C10 C9 O16 C17 -16.1(5) . .
C18 C17 O16 C9 -73.9(4) . .
C57 C59 O60 C61 172.0(3) . .
C58 C59 O60 C61 -9.7(5) 2_765 .
