#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518205.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_4518205
loop_
_publ_author_name
'Dąbrowa, Kajetan'
'Niedbała, Patryk'
'Pawlak, Marcin'
'Lindner, Marcin'
'Ignacak, Wiktor'
'Jurczak, Janusz'
_publ_section_title
;
 Tuning Anion-Binding Properties of 22-Membered Unclosed Cryptands by
 Structural Modification of the Lariat Arm.
;
_journal_issue                   45
_journal_name_full               'ACS omega'
_journal_page_first              29601
_journal_page_last               29608
_journal_paper_doi               10.1021/acsomega.0c04660
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C44.5 H67 Cl2 N7 O8'
_chemical_formula_weight         898.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.644(2)
_cell_angle_beta                 104.632(2)
_cell_angle_gamma                98.413(2)
_cell_formula_units_Z            4
_cell_length_a                   15.6616(5)
_cell_length_b                   16.0618(4)
_cell_length_c                   20.4891(6)
_cell_measurement_reflns_used    112805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.66
_cell_volume                     4753.8(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112805
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        2
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         23160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0335
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                16124
_reflns_number_total             23160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            UC_2_TBACl.CIF
_cod_data_source_block           UC_2_TBACl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518204--4518207.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1797.90
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4753.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C89 H134 Cl4 N14 O16 '
_cod_database_code               4518205
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
Cl1A Cl 0.84644(2) 0.28475(2) 0.208328(16) 0.02990(8) Uani 1 1 d . . .
O1SA O 0.94706(6) 0.13006(6) 0.17512(5) 0.0256(2) Uani 1 1 d . . .
C1A C 0.72003(8) 0.16005(8) -0.06294(6) 0.0208(3) Uani 1 1 d . . .
H1A H 0.7214 0.1126 -0.0994 0.025 Uiso 1 1 calc R . .
C2A C 0.78128(8) 0.23839(8) -0.04740(6) 0.0203(3) Uani 1 1 d . . .
H2A H 0.8239 0.2446 -0.0727 0.024 Uiso 1 1 calc R . .
C3A C 0.65702(8) 0.14852(8) -0.02726(6) 0.0210(3) Uani 1 1 d . . .
H3A H 0.6153 0.0944 -0.0392 0.025 Uiso 1 1 calc R . .
C4A C 0.77907(7) 0.30752(7) 0.00587(6) 0.0164(2) Uani 1 1 d . . .
C5A C 0.65631(7) 0.21804(8) 0.02650(6) 0.0178(2) Uani 1 1 d . . .
N6A N 0.72103(6) 0.36409(6) 0.10367(5) 0.0168(2) Uani 1 1 d . . .
C7A C 0.65953(7) 0.41431(7) 0.10286(6) 0.0160(2) Uani 1 1 d . . .
O8A O 0.61073(5) 0.42252(5) 0.04840(4) 0.02138(18) Uani 1 1 d . . .
C9A C 0.68280(8) 0.43506(8) 0.23352(6) 0.0232(3) Uani 1 1 d . . .
H9A H 0.7161 0.3902 0.2334 0.028 Uiso 1 1 calc R . .
C10A C 0.60350(8) 0.52653(8) 0.17399(6) 0.0212(3) Uani 1 1 d . . .
H10A H 0.5820 0.5442 0.1326 0.025 Uiso 1 1 calc R . .
C11A C 0.66531(9) 0.47558(9) 0.29472(7) 0.0288(3) Uani 1 1 d . . .
H11A H 0.6865 0.4581 0.3363 0.035 Uiso 1 1 calc R . .
C12A C 0.58674(8) 0.56698(8) 0.23481(7) 0.0260(3) Uani 1 1 d . . .
H12A H 0.5543 0.6126 0.2352 0.031 Uiso 1 1 calc R . .
C13A C 0.61708(8) 0.54113(9) 0.29507(7) 0.0284(3) Uani 1 1 d . . .
H13A H 0.6048 0.5684 0.3368 0.034 Uiso 1 1 calc R . .
O14A O 0.83255(5) 0.39019(5) 0.02592(4) 0.02224(19) Uani 1 1 d . . .
O15A O 0.59996(6) 0.21704(5) 0.06817(4) 0.02433(19) Uani 1 1 d . . .
C16A C 0.91377(8) 0.40503(8) 0.00686(6) 0.0209(3) Uani 1 1 d . . .
H16A H 0.9253 0.4652 0.0018 0.025 Uiso 1 1 calc R . .
H16B H 0.9052 0.3644 -0.0393 0.025 Uiso 1 1 calc R . .
C17A C 0.54135(8) 0.13603(8) 0.06071(7) 0.0241(3) Uani 1 1 d . . .
H17A H 0.5145 0.1063 0.0102 0.029 Uiso 1 1 calc R . .
H17B H 0.4914 0.1486 0.0802 0.029 Uiso 1 1 calc R . .
C18A C 0.99568(8) 0.39331(7) 0.05867(6) 0.0183(2) Uani 1 1 d . . .
C19A C 0.58750(8) 0.07466(8) 0.09643(6) 0.0209(3) Uani 1 1 d . . .
O20A O 1.07086(5) 0.41914(6) 0.05277(4) 0.0252(2) Uani 1 1 d . . .
O21A O 0.54236(6) 0.00286(5) 0.09171(4) 0.0256(2) Uani 1 1 d . . .
N22A N 0.98315(7) 0.35524(7) 0.10814(5) 0.0214(2) Uani 1 1 d . . .
N23A N 0.67512(7) 0.10093(7) 0.13210(5) 0.0234(2) Uani 1 1 d . . .
C24A C 1.05771(8) 0.33443(8) 0.15600(6) 0.0246(3) Uani 1 1 d . . .
H24A H 1.0359 0.3143 0.1924 0.030 Uiso 1 1 calc R . .
H24B H 1.1053 0.3881 0.1796 0.030 Uiso 1 1 calc R . .
C25A C 0.72420(9) 0.04516(9) 0.16697(7) 0.0282(3) Uani 1 1 d . . .
H25A H 0.6910 0.0242 0.1975 0.034 Uiso 1 1 calc R . .
H25B H 0.7841 0.0801 0.1973 0.034 Uiso 1 1 calc R . .
C26A C 1.09864(8) 0.26448(8) 0.11975(6) 0.0241(3) Uani 1 1 d . . .
H26A H 1.1342 0.2899 0.0925 0.029 Uiso 1 1 calc R . .
H26B H 1.1406 0.2455 0.1557 0.029 Uiso 1 1 calc R . .
C27A C 0.73751(9) -0.03339(9) 0.11653(7) 0.0304(3) Uani 1 1 d . . .
H27A H 0.7685 -0.0698 0.1438 0.037 Uiso 1 1 calc R . .
H27B H 0.6776 -0.0691 0.0870 0.037 Uiso 1 1 calc R . .
N28A N 1.03171(7) 0.18918(7) 0.07350(5) 0.0216(2) Uani 1 1 d . . .
N29A N 0.78974(7) -0.00945(7) 0.07158(6) 0.0254(2) Uani 1 1 d . . .
C30A C 1.02473(9) 0.16076(8) 0.00564(7) 0.0252(3) Uani 1 1 d . . .
C31A C 0.76614(8) -0.04929(8) 0.00311(7) 0.0241(3) Uani 1 1 d . . .
O32A O 1.07410(7) 0.19398(7) -0.02391(5) 0.0467(3) Uani 1 1 d . . .
O33A O 0.69799(6) -0.10777(6) -0.02866(5) 0.0330(2) Uani 1 1 d . . .
N34A N 0.89556(7) 0.05217(6) -0.00003(5) 0.0203(2) Uani 1 1 d . . .
C35A C 0.95012(8) 0.08198(8) -0.03444(6) 0.0221(3) Uani 1 1 d . . .
C36A C 0.82850(8) -0.01775(8) -0.03554(6) 0.0217(3) Uani 1 1 d . . .
C37A C 0.94108(9) 0.04347(9) -0.10439(7) 0.0286(3) Uani 1 1 d . . .
H37A H 0.9811 0.0666 -0.1271 0.034 Uiso 1 1 calc R . .
C38A C 0.81559(9) -0.06037(8) -0.10515(7) 0.0273(3) Uani 1 1 d . . .
H38A H 0.7682 -0.1103 -0.1285 0.033 Uiso 1 1 calc R . .
C39A C 0.87276(9) -0.02901(9) -0.13995(7) 0.0313(3) Uani 1 1 d . . .
H39A H 0.8651 -0.0570 -0.1876 0.038 Uiso 1 1 calc R . .
C40A C 0.71765(7) 0.29736(7) 0.04367(6) 0.0157(2) Uani 1 1 d . . .
C41A C 0.65152(7) 0.46021(7) 0.17258(6) 0.0167(2) Uani 1 1 d . . .
Cl1B Cl 0.14227(2) 0.209700(19) 0.292870(15) 0.02370(7) Uani 1 1 d . . .
O1SB O 0.01170(6) 0.32400(6) 0.34335(5) 0.02351(19) Uani 1 1 d . . .
C1B C 0.21177(8) 0.26716(8) 0.54900(6) 0.0225(3) Uani 1 1 d . . .
H1B H 0.1916 0.2964 0.5860 0.027 Uiso 1 1 calc R . .
C2B C 0.27244(8) 0.31499(8) 0.52515(6) 0.0222(3) Uani 1 1 d . . .
H2B H 0.2922 0.3764 0.5444 0.027 Uiso 1 1 calc R . .
C3B C 0.17968(8) 0.17811(8) 0.52067(6) 0.0203(3) Uani 1 1 d . . .
H3B H 0.1384 0.1464 0.5380 0.024 Uiso 1 1 calc R . .
C4B C 0.30379(7) 0.27189(7) 0.47281(6) 0.0180(2) Uani 1 1 d . . .
C5B C 0.20909(7) 0.13601(7) 0.46624(6) 0.0163(2) Uani 1 1 d . . .
N6B N 0.29772(6) 0.14104(6) 0.38417(5) 0.0157(2) Uani 1 1 d . . .
C7B C 0.35896(7) 0.09058(7) 0.38901(6) 0.0149(2) Uani 1 1 d . . .
O8B O 0.39569(5) 0.07507(5) 0.44446(4) 0.01917(18) Uani 1 1 d . . .
C9B C 0.42973(8) -0.01257(8) 0.32345(6) 0.0200(3) Uani 1 1 d . . .
H9B H 0.4399 -0.0372 0.3622 0.024 Uiso 1 1 calc R . .
C10B C 0.36841(8) 0.08984(8) 0.26616(6) 0.0218(3) Uani 1 1 d . . .
H10B H 0.3361 0.1354 0.2651 0.026 Uiso 1 1 calc R . .
C11B C 0.46085(8) -0.04462(8) 0.26734(6) 0.0244(3) Uani 1 1 d . . .
H11B H 0.4920 -0.0911 0.2677 0.029 Uiso 1 1 calc R . .
C12B C 0.40020(9) 0.05795(8) 0.21028(6) 0.0258(3) Uani 1 1 d . . .
H12B H 0.3901 0.0822 0.1714 0.031 Uiso 1 1 calc R . .
C13B C 0.44659(8) -0.00905(8) 0.21085(6) 0.0233(3) Uani 1 1 d . . .
H13B H 0.4685 -0.0305 0.1726 0.028 Uiso 1 1 calc R . .
O14B O 0.36527(5) 0.30976(5) 0.44432(5) 0.02433(19) Uani 1 1 d . . .
O15B O 0.17958(5) 0.04927(5) 0.42998(4) 0.01956(18) Uani 1 1 d . . .
C16B C 0.40102(8) 0.40182(8) 0.46937(7) 0.0276(3) Uani 1 1 d . . .
H16C H 0.4620 0.4141 0.4635 0.033 Uiso 1 1 calc R . .
H16D H 0.4077 0.4202 0.5201 0.033 Uiso 1 1 calc R . .
C17B C 0.10286(8) 0.00011(8) 0.44052(7) 0.0212(3) Uani 1 1 d . . .
H17C H 0.1118 0.0109 0.4915 0.025 Uiso 1 1 calc R . .
H17D H 0.1000 -0.0628 0.4215 0.025 Uiso 1 1 calc R . .
C18B C 0.34417(8) 0.45656(8) 0.43321(6) 0.0218(3) Uani 1 1 d . . .
C19B C 0.01314(8) 0.02045(7) 0.40728(6) 0.0183(2) Uani 1 1 d . . .
O20B O 0.37253(6) 0.53607(5) 0.44965(5) 0.0312(2) Uani 1 1 d . . .
O21B O -0.05612(5) -0.02197(5) 0.41231(4) 0.02247(19) Uani 1 1 d . . .
N22B N 0.26663(7) 0.41448(7) 0.38444(5) 0.0200(2) Uani 1 1 d . . .
N23B N 0.01282(7) 0.08312(6) 0.37383(5) 0.0184(2) Uani 1 1 d . . .
C24B C 0.20677(8) 0.45865(8) 0.34476(6) 0.0220(3) Uani 1 1 d . . .
H24C H 0.1559 0.4142 0.3097 0.026 Uiso 1 1 calc R . .
H24D H 0.2402 0.4897 0.3190 0.026 Uiso 1 1 calc R . .
C25B C -0.07045(8) 0.10874(8) 0.34369(6) 0.0216(3) Uani 1 1 d . . .
H25C H -0.1160 0.0558 0.3137 0.026 Uiso 1 1 calc R . .
H25D H -0.0589 0.1469 0.3135 0.026 Uiso 1 1 calc R . .
C26B C 0.16844(8) 0.52403(8) 0.38904(6) 0.0216(3) Uani 1 1 d . . .
H26C H 0.2176 0.5750 0.4173 0.026 Uiso 1 1 calc R . .
H26D H 0.1225 0.5451 0.3576 0.026 Uiso 1 1 calc R . .
C27B C -0.10877(8) 0.15674(8) 0.39850(7) 0.0241(3) Uani 1 1 d . . .
H27C H -0.1671 0.1688 0.3745 0.029 Uiso 1 1 calc R . .
H27D H -0.1211 0.1182 0.4282 0.029 Uiso 1 1 calc R . .
N28B N 0.12763(7) 0.48755(7) 0.43550(5) 0.0197(2) Uani 1 1 d . . .
N29B N -0.04976(7) 0.23843(7) 0.44313(6) 0.0215(2) Uani 1 1 d . . .
C30B C 0.14593(8) 0.52910(8) 0.50316(6) 0.0211(3) Uani 1 1 d . . .
C31B C -0.03684(8) 0.26217(8) 0.51227(7) 0.0215(3) Uani 1 1 d . . .
O32B O 0.19546(6) 0.60177(6) 0.53164(5) 0.0345(2) Uani 1 1 d . . .
O33B O -0.06733(6) 0.21549(6) 0.54535(5) 0.0299(2) Uani 1 1 d . . .
N34B N 0.05412(6) 0.39870(6) 0.51229(5) 0.0181(2) Uani 1 1 d . . .
C35B C 0.10195(8) 0.47986(8) 0.54519(6) 0.0192(2) Uani 1 1 d . . .
C36B C 0.01810(8) 0.35308(8) 0.54994(6) 0.0195(3) Uani 1 1 d . . .
C37B C 0.11375(8) 0.51957(8) 0.61532(6) 0.0239(3) Uani 1 1 d . . .
H37B H 0.1466 0.5781 0.6364 0.029 Uiso 1 1 calc R . .
C38B C 0.02890(8) 0.38677(8) 0.62083(6) 0.0239(3) Uani 1 1 d . . .
H38B H 0.0040 0.3520 0.6463 0.029 Uiso 1 1 calc R . .
C39B C 0.07638(9) 0.47158(9) 0.65361(7) 0.0269(3) Uani 1 1 d . . .
H39B H 0.0833 0.4966 0.7017 0.032 Uiso 1 1 calc R . .
C40B C 0.27199(7) 0.18253(7) 0.44265(6) 0.0151(2) Uani 1 1 d . . .
C41B C 0.38373(7) 0.05532(7) 0.32366(6) 0.0151(2) Uani 1 1 d . . .
N42A N 0.32277(6) 0.38030(6) 0.02771(5) 0.0165(2) Uani 1 1 d . . .
C43A C 0.39038(8) 0.36882(8) -0.01349(6) 0.0195(3) Uani 1 1 d . . .
H43A H 0.4517 0.3850 0.0201 0.023 Uiso 1 1 calc R . .
H43B H 0.3871 0.4106 -0.0427 0.023 Uiso 1 1 calc R . .
C44A C 0.37858(8) 0.27808(8) -0.06079(6) 0.0225(3) Uani 1 1 d . . .
H44A H 0.3194 0.2620 -0.0973 0.027 Uiso 1 1 calc R . .
H44B H 0.3803 0.2347 -0.0330 0.027 Uiso 1 1 calc R . .
C45A C 0.45481(9) 0.27805(8) -0.09492(7) 0.0283(3) Uani 1 1 d . . .
H45A H 0.4558 0.3256 -0.1186 0.034 Uiso 1 1 calc R . .
H45B H 0.5132 0.2907 -0.0579 0.034 Uiso 1 1 calc R . .
C46A C 0.44596(10) 0.19243(9) -0.14776(7) 0.0346(3) Uani 1 1 d . . .
H46A H 0.4473 0.1453 -0.1244 0.052 Uiso 1 1 calc R . .
H46B H 0.4962 0.1969 -0.1681 0.052 Uiso 1 1 calc R . .
H46C H 0.3887 0.1797 -0.1850 0.052 Uiso 1 1 calc R . .
C47A C 0.22596(7) 0.35301(7) -0.02027(6) 0.0181(2) Uani 1 1 d . . .
H47A H 0.2134 0.2896 -0.0429 0.022 Uiso 1 1 calc R . .
H47B H 0.1849 0.3623 0.0090 0.022 Uiso 1 1 calc R . .
C48A C 0.20297(8) 0.39974(8) -0.07699(6) 0.0206(3) Uani 1 1 d . . .
H48A H 0.2404 0.3880 -0.1089 0.025 Uiso 1 1 calc R . .
H48B H 0.2161 0.4635 -0.0556 0.025 Uiso 1 1 calc R . .
C49A C 0.10297(8) 0.36787(9) -0.11815(6) 0.0268(3) Uani 1 1 d . . .
H49A H 0.0902 0.3039 -0.1387 0.032 Uiso 1 1 calc R . .
H49B H 0.0661 0.3797 -0.0858 0.032 Uiso 1 1 calc R . .
C50A C 0.07579(10) 0.41210(9) -0.17636(7) 0.0345(3) Uani 1 1 d . . .
H50A H 0.0881 0.4754 -0.1563 0.052 Uiso 1 1 calc R . .
H50B H 0.0112 0.3906 -0.2009 0.052 Uiso 1 1 calc R . .
H50C H 0.1106 0.3988 -0.2095 0.052 Uiso 1 1 calc R . .
C51A C 0.34605(8) 0.47662(7) 0.06658(6) 0.0184(2) Uani 1 1 d . . .
H51A H 0.4103 0.4918 0.0950 0.022 Uiso 1 1 calc R . .
H51B H 0.3400 0.5109 0.0316 0.022 Uiso 1 1 calc R . .
C52A C 0.28982(8) 0.50524(8) 0.11437(7) 0.0255(3) Uani 1 1 d . . .
H52A H 0.2993 0.4757 0.1524 0.031 Uiso 1 1 calc R . .
H52B H 0.2250 0.4882 0.0874 0.031 Uiso 1 1 calc R . .
C53A C 0.31642(9) 0.60384(8) 0.14565(7) 0.0296(3) Uani 1 1 d . . .
H53A H 0.3796 0.6198 0.1762 0.036 Uiso 1 1 calc R . .
H53B H 0.3132 0.6329 0.1075 0.036 Uiso 1 1 calc R . .
C54A C 0.25544(11) 0.63631(11) 0.18796(7) 0.0444(4) Uani 1 1 d . . .
H54A H 0.1929 0.6217 0.1577 0.067 Uiso 1 1 calc R . .
H54B H 0.2747 0.6998 0.2072 0.067 Uiso 1 1 calc R . .
H54C H 0.2593 0.6084 0.2263 0.067 Uiso 1 1 calc R . .
C55A C 0.32908(8) 0.32329(8) 0.07824(6) 0.0193(2) Uani 1 1 d . . .
H55A H 0.3097 0.2614 0.0506 0.023 Uiso 1 1 calc R . .
H55B H 0.2858 0.3348 0.1052 0.023 Uiso 1 1 calc R . .
C56A C 0.42179(8) 0.33565(8) 0.12983(6) 0.0239(3) Uani 1 1 d . . .
H56A H 0.4478 0.3988 0.1513 0.029 Uiso 1 1 calc R . .
H56B H 0.4626 0.3109 0.1048 0.029 Uiso 1 1 calc R . .
C57A C 0.41425(9) 0.29016(9) 0.18711(7) 0.0286(3) Uani 1 1 d . . .
H57A H 0.3760 0.2308 0.1649 0.034 Uiso 1 1 calc R . .
H57B H 0.4751 0.2838 0.2115 0.034 Uiso 1 1 calc R . .
C58A C 0.37456(10) 0.33834(10) 0.24098(7) 0.0382(4) Uani 1 1 d . . .
H58A H 0.4121 0.3971 0.2635 0.057 Uiso 1 1 calc R . .
H58B H 0.3729 0.3063 0.2764 0.057 Uiso 1 1 calc R . .
H58C H 0.3131 0.3426 0.2177 0.057 Uiso 1 1 calc R . .
N42B N 0.34656(6) 0.80918(6) 0.46983(5) 0.0157(2) Uani 1 1 d . . .
C43B C 0.42050(7) 0.79467(7) 0.43555(6) 0.0174(2) Uani 1 1 d . . .
H43C H 0.4776 0.8015 0.4726 0.021 Uiso 1 1 calc R . .
H43D H 0.4295 0.8407 0.4112 0.021 Uiso 1 1 calc R . .
C44B C 0.40170(8) 0.70598(8) 0.38329(6) 0.0216(3) Uani 1 1 d . . .
H44C H 0.3752 0.6604 0.4023 0.026 Uiso 1 1 calc R . .
H44D H 0.3570 0.7055 0.3393 0.026 Uiso 1 1 calc R . .
C45B C 0.48701(8) 0.68477(8) 0.36761(7) 0.0271(3) Uani 1 1 d . . .
H45C H 0.5287 0.6792 0.4109 0.032 Uiso 1 1 calc R . .
H45D H 0.4710 0.6275 0.3324 0.032 Uiso 1 1 calc R . .
C46B C 0.53537(13) 0.75082(10) 0.34101(10) 0.0609(6) Uani 1 1 d . . .
H46D H 0.4941 0.7587 0.2992 0.091 Uiso 1 1 calc R . .
H46E H 0.5870 0.7306 0.3291 0.091 Uiso 1 1 calc R . .
H46F H 0.5568 0.8066 0.3772 0.091 Uiso 1 1 calc R . .
C47B C 0.25451(7) 0.78662(7) 0.41543(6) 0.0186(2) Uani 1 1 d . . .
H47C H 0.2084 0.7956 0.4400 0.022 Uiso 1 1 calc R . .
H47D H 0.2414 0.7238 0.3906 0.022 Uiso 1 1 calc R . .
C48B C 0.24466(8) 0.83879(8) 0.36123(6) 0.0217(3) Uani 1 1 d . . .
H48C H 0.2952 0.8370 0.3405 0.026 Uiso 1 1 calc R . .
H48D H 0.2474 0.9005 0.3842 0.026 Uiso 1 1 calc R . .
C49B C 0.15504(9) 0.80150(9) 0.30353(6) 0.0284(3) Uani 1 1 d . . .
H49C H 0.1525 0.7397 0.2809 0.034 Uiso 1 1 calc R . .
H49D H 0.1047 0.8032 0.3245 0.034 Uiso 1 1 calc R . .
C50B C 0.14311(11) 0.85230(12) 0.24843(8) 0.0471(4) Uani 1 1 d . . .
H50D H 0.1419 0.9127 0.2702 0.071 Uiso 1 1 calc R . .
H50E H 0.0862 0.8251 0.2114 0.071 Uiso 1 1 calc R . .
H50F H 0.1935 0.8518 0.2282 0.071 Uiso 1 1 calc R . .
C51B C 0.36996(8) 0.90497(7) 0.51026(6) 0.0168(2) Uani 1 1 d . . .
H51C H 0.4337 0.9196 0.5397 0.020 Uiso 1 1 calc R . .
H51D H 0.3650 0.9408 0.4764 0.020 Uiso 1 1 calc R . .
C52B C 0.31125(8) 0.93010(7) 0.55689(6) 0.0202(3) Uani 1 1 d . . .
H52C H 0.3207 0.8997 0.5944 0.024 Uiso 1 1 calc R . .
H52D H 0.2468 0.9118 0.5290 0.024 Uiso 1 1 calc R . .
C53B C 0.33500(8) 1.02850(7) 0.58921(6) 0.0198(3) Uani 1 1 d . . .
H53C H 0.4014 1.0479 0.6093 0.024 Uiso 1 1 calc R . .
H53D H 0.3156 1.0580 0.5520 0.024 Uiso 1 1 calc R . .
C54B C 0.29064(9) 1.05601(8) 0.64627(7) 0.0273(3) Uani 1 1 d . . .
H54D H 0.2249 1.0373 0.6266 0.041 Uiso 1 1 calc R . .
H54E H 0.3070 1.1197 0.6648 0.041 Uiso 1 1 calc R . .
H54F H 0.3115 1.0288 0.6841 0.041 Uiso 1 1 calc R . .
C55B C 0.34148(8) 0.75010(7) 0.51833(6) 0.0184(2) Uani 1 1 d . . .
H55C H 0.2913 0.7595 0.5384 0.022 Uiso 1 1 calc R . .
H55D H 0.3266 0.6886 0.4901 0.022 Uiso 1 1 calc R . .
C56B C 0.42731(8) 0.76409(8) 0.57809(6) 0.0241(3) Uani 1 1 d . . .
H56C H 0.4486 0.8272 0.6022 0.029 Uiso 1 1 calc R . .
H56D H 0.4751 0.7439 0.5591 0.029 Uiso 1 1 calc R . .
C57B C 0.41001(9) 0.71386(9) 0.63056(7) 0.0288(3) Uani 1 1 d . . .
H57C H 0.3776 0.6533 0.6046 0.035 Uiso 1 1 calc R . .
H57D H 0.4688 0.7111 0.6614 0.035 Uiso 1 1 calc R . .
C58B C 0.35531(11) 0.75403(10) 0.67570(7) 0.0388(4) Uani 1 1 d . . .
H58D H 0.3838 0.8157 0.6983 0.058 Uiso 1 1 calc R . .
H58E H 0.3530 0.7230 0.7116 0.058 Uiso 1 1 calc R . .
H58F H 0.2938 0.7493 0.6463 0.058 Uiso 1 1 calc R . .
Cl1S Cl 0.77573(3) 0.72199(2) 0.262279(19) 0.04222(10) Uani 1 1 d . . .
Cl2S Cl 0.89949(3) 0.85911(3) 0.23837(2) 0.06155(13) Uani 1 1 d . . .
C1S C 0.87595(10) 0.80270(9) 0.29818(8) 0.0428(4) Uani 1 1 d . . .
H1S1 H 0.8709 0.8449 0.3395 0.051 Uiso 1 1 calc R . .
H1S2 H 0.9269 0.7750 0.3143 0.051 Uiso 1 1 calc R . .
H6A H 0.7506(9) 0.3560(8) 0.1415(7) 0.025(4) Uiso 1 1 d . . .
H22A H 0.9318(10) 0.3411(9) 0.1115(7) 0.032(4) Uiso 1 1 d . . .
H23A H 0.7020(9) 0.1490(9) 0.1374(7) 0.027(4) Uiso 1 1 d . . .
H28A H 0.9973(9) 0.1617(9) 0.0888(7) 0.024(4) Uiso 1 1 d . . .
H29A H 0.8392(10) 0.0290(9) 0.0900(7) 0.035(4) Uiso 1 1 d . . .
H6B H 0.2693(9) 0.1477(9) 0.3444(7) 0.029(4) Uiso 1 1 d . . .
H22B H 0.2518(9) 0.3616(9) 0.3741(7) 0.028(4) Uiso 1 1 d . . .
H23B H 0.0605(9) 0.1085(9) 0.3689(7) 0.028(4) Uiso 1 1 d . . .
H28B H 0.0897(9) 0.4413(9) 0.4191(7) 0.026(4) Uiso 1 1 d . . .
H29B H -0.0276(9) 0.2782(9) 0.4243(7) 0.026(4) Uiso 1 1 d . . .
H1SA H 0.0429(10) 0.2910(10) 0.3275(8) 0.039 Uiso 1 1 d . . .
H1SB H -0.0347(10) 0.3163(9) 0.3067(8) 0.039 Uiso 1 1 d . . .
H1SC H 0.9215(10) 0.1728(10) 0.1857(8) 0.039 Uiso 1 1 d . . .
H1SD H 0.9961(11) 0.1452(10) 0.2047(8) 0.039 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1SC O1SA H1SD 102.9(14) . . ?
C3A C1A C2A 122.33(11) . . ?
C3A C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C1A C2A C4A 118.64(11) . . ?
C1A C2A H2A 120.7 . . ?
C4A C2A H2A 120.7 . . ?
C1A C3A C5A 118.36(11) . . ?
C1A C3A H3A 120.8 . . ?
C5A C3A H3A 120.8 . . ?
O14A C4A C2A 125.89(10) . . ?
O14A C4A C40A 113.75(10) . . ?
C2A C4A C40A 120.35(10) . . ?
O15A C5A C3A 125.87(10) . . ?
O15A C5A C40A 113.57(10) . . ?
C3A C5A C40A 120.54(10) . . ?
C7A N6A C40A 122.30(10) . . ?
C7A N6A H6A 121.0(9) . . ?
C40A N6A H6A 112.7(9) . . ?
O8A C7A N6A 122.75(11) . . ?
O8A C7A C41A 120.50(10) . . ?
N6A C7A C41A 116.75(10) . . ?
C41A C9A C11A 120.08(11) . . ?
C41A C9A H9A 120.0 . . ?
C11A C9A H9A 120.0 . . ?
C12A C10A C41A 120.78(11) . . ?
C12A C10A H10A 119.6 . . ?
C41A C10A H10A 119.6 . . ?
C13A C11A C9A 120.08(12) . . ?
C13A C11A H11A 120.0 . . ?
C9A C11A H11A 120.0 . . ?
C10A C12A C13A 119.99(11) . . ?
C10A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C11A 120.02(12) . . ?
C12A C13A H13A 120.0 . . ?
C11A C13A H13A 120.0 . . ?
C4A O14A C16A 120.23(9) . . ?
C5A O15A C17A 118.41(9) . . ?
O14A C16A C18A 114.06(9) . . ?
O14A C16A H16A 108.7 . . ?
C18A C16A H16A 108.7 . . ?
O14A C16A H16B 108.7 . . ?
C18A C16A H16B 108.7 . . ?
H16A C16A H16B 107.6 . . ?
O15A C17A C19A 114.14(10) . . ?
O15A C17A H17A 108.7 . . ?
C19A C17A H17A 108.7 . . ?
O15A C17A H17B 108.7 . . ?
C19A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
O20A C18A N22A 123.40(11) . . ?
O20A C18A C16A 118.21(10) . . ?
N22A C18A C16A 118.39(10) . . ?
O21A C19A N23A 122.95(12) . . ?
O21A C19A C17A 118.45(11) . . ?
N23A C19A C17A 118.60(11) . . ?
C18A N22A C24A 121.70(11) . . ?
C18A N22A H22A 120.4(10) . . ?
C24A N22A H22A 117.8(10) . . ?
C19A N23A C25A 121.70(11) . . ?
C19A N23A H23A 121.5(10) . . ?
C25A N23A H23A 116.7(10) . . ?
N22A C24A C26A 113.06(10) . . ?
N22A C24A H24A 109.0 . . ?
C26A C24A H24A 109.0 . . ?
N22A C24A H24B 109.0 . . ?
C26A C24A H24B 109.0 . . ?
H24A C24A H24B 107.8 . . ?
N23A C25A C27A 113.43(10) . . ?
N23A C25A H25A 108.9 . . ?
C27A C25A H25A 108.9 . . ?
N23A C25A H25B 108.9 . . ?
C27A C25A H25B 108.9 . . ?
H25A C25A H25B 107.7 . . ?
N28A C26A C24A 113.04(10) . . ?
N28A C26A H26A 109.0 . . ?
C24A C26A H26A 109.0 . . ?
N28A C26A H26B 109.0 . . ?
C24A C26A H26B 109.0 . . ?
H26A C26A H26B 107.8 . . ?
N29A C27A C25A 113.20(11) . . ?
N29A C27A H27A 108.9 . . ?
C25A C27A H27A 108.9 . . ?
N29A C27A H27B 108.9 . . ?
C25A C27A H27B 108.9 . . ?
H27A C27A H27B 107.8 . . ?
C30A N28A C26A 122.55(11) . . ?
C30A N28A H28A 117.5(9) . . ?
C26A N28A H28A 119.9(9) . . ?
C31A N29A C27A 122.15(11) . . ?
C31A N29A H29A 118.9(10) . . ?
C27A N29A H29A 118.9(10) . . ?
O32A C30A N28A 124.58(12) . . ?
O32A C30A C35A 120.47(11) . . ?
N28A C30A C35A 114.95(11) . . ?
O33A C31A N29A 124.55(12) . . ?
O33A C31A C36A 120.09(12) . . ?
N29A C31A C36A 115.36(11) . . ?
C35A N34A C36A 117.71(10) . . ?
N34A C35A C37A 123.17(12) . . ?
N34A C35A C30A 117.35(11) . . ?
C37A C35A C30A 119.48(11) . . ?
N34A C36A C38A 122.59(12) . . ?
N34A C36A C31A 117.26(11) . . ?
C38A C36A C31A 120.15(11) . . ?
C39A C37A C35A 118.54(12) . . ?
C39A C37A H37A 120.7 . . ?
C35A C37A H37A 120.7 . . ?
C39A C38A C36A 119.03(12) . . ?
C39A C38A H38A 120.5 . . ?
C36A C38A H38A 120.5 . . ?
C37A C39A C38A 118.96(12) . . ?
C37A C39A H39A 120.5 . . ?
C38A C39A H39A 120.5 . . ?
C4A C40A C5A 119.75(10) . . ?
C4A C40A N6A 121.20(10) . . ?
C5A C40A N6A 118.83(10) . . ?
C9A C41A C10A 119.05(11) . . ?
C9A C41A C7A 123.48(10) . . ?
C10A C41A C7A 117.25(10) . . ?
H1SA O1SB H1SB 102.2(14) . . ?
C3B C1B C2B 122.02(11) . . ?
C3B C1B H1B 119.0 . . ?
C2B C1B H1B 119.0 . . ?
C4B C2B C1B 118.86(11) . . ?
C4B C2B H2B 120.6 . . ?
C1B C2B H2B 120.6 . . ?
C1B C3B C5B 118.58(11) . . ?
C1B C3B H3B 120.7 . . ?
C5B C3B H3B 120.7 . . ?
O14B C4B C2B 125.90(10) . . ?
O14B C4B C40B 113.61(10) . . ?
C2B C4B C40B 120.48(11) . . ?
O15B C5B C3B 125.55(10) . . ?
O15B C5B C40B 114.10(10) . . ?
C3B C5B C40B 120.33(10) . . ?
C7B N6B C40B 122.78(10) . . ?
C7B N6B H6B 121.3(9) . . ?
C40B N6B H6B 115.9(9) . . ?
O8B C7B N6B 122.41(10) . . ?
O8B C7B C41B 120.64(10) . . ?
N6B C7B C41B 116.93(10) . . ?
C11B C9B C41B 120.67(11) . . ?
C11B C9B H9B 119.7 . . ?
C41B C9B H9B 119.7 . . ?
C12B C10B C41B 120.24(11) . . ?
C12B C10B H10B 119.9 . . ?
C41B C10B H10B 119.9 . . ?
C13B C11B C9B 120.09(11) . . ?
C13B C11B H11B 120.0 . . ?
C9B C11B H11B 120.0 . . ?
C13B C12B C10B 120.42(11) . . ?
C13B C12B H12B 119.8 . . ?
C10B C12B H12B 119.8 . . ?
C11B C13B C12B 119.68(11) . . ?
C11B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C4B O14B C16B 119.07(9) . . ?
C5B O15B C17B 118.37(9) . . ?
O14B C16B C18B 114.64(10) . . ?
O14B C16B H16C 108.6 . . ?
C18B C16B H16C 108.6 . . ?
O14B C16B H16D 108.6 . . ?
C18B C16B H16D 108.6 . . ?
H16C C16B H16D 107.6 . . ?
O15B C17B C19B 115.02(9) . . ?
O15B C17B H17C 108.5 . . ?
C19B C17B H17C 108.5 . . ?
O15B C17B H17D 108.5 . . ?
C19B C17B H17D 108.5 . . ?
H17C C17B H17D 107.5 . . ?
O20B C18B N22B 124.25(11) . . ?
O20B C18B C16B 118.47(11) . . ?
N22B C18B C16B 117.27(10) . . ?
O21B C19B N23B 123.28(11) . . ?
O21B C19B C17B 118.24(10) . . ?
N23B C19B C17B 118.48(10) . . ?
C18B N22B C24B 122.97(11) . . ?
C18B N22B H22B 120.7(10) . . ?
C24B N22B H22B 116.3(10) . . ?
C19B N23B C25B 121.26(10) . . ?
C19B N23B H23B 121.1(9) . . ?
C25B N23B H23B 117.6(9) . . ?
N22B C24B C26B 114.38(10) . . ?
N22B C24B H24C 108.7 . . ?
C26B C24B H24C 108.7 . . ?
N22B C24B H24D 108.7 . . ?
C26B C24B H24D 108.7 . . ?
H24C C24B H24D 107.6 . . ?
N23B C25B C27B 113.16(10) . . ?
N23B C25B H25C 108.9 . . ?
C27B C25B H25C 108.9 . . ?
N23B C25B H25D 108.9 . . ?
C27B C25B H25D 108.9 . . ?
H25C C25B H25D 107.8 . . ?
N28B C26B C24B 113.09(10) . . ?
N28B C26B H26C 109.0 . . ?
C24B C26B H26C 109.0 . . ?
N28B C26B H26D 109.0 . . ?
C24B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
N29B C27B C25B 113.91(10) . . ?
N29B C27B H27C 108.8 . . ?
C25B C27B H27C 108.8 . . ?
N29B C27B H27D 108.8 . . ?
C25B C27B H27D 108.8 . . ?
H27C C27B H27D 107.7 . . ?
C30B N28B C26B 121.98(10) . . ?
C30B N28B H28B 119.1(9) . . ?
C26B N28B H28B 118.8(9) . . ?
C31B N29B C27B 122.11(10) . . ?
C31B N29B H29B 117.2(9) . . ?
C27B N29B H29B 120.0(8) . . ?
O32B C30B N28B 124.53(11) . . ?
O32B C30B C35B 120.19(11) . . ?
N28B C30B C35B 115.28(10) . . ?
O33B C31B N29B 124.56(12) . . ?
O33B C31B C36B 119.93(11) . . ?
N29B C31B C36B 115.51(10) . . ?
C35B N34B C36B 117.64(10) . . ?
N34B C35B C37B 123.44(11) . . ?
N34B C35B C30B 117.19(10) . . ?
C37B C35B C30B 119.36(11) . . ?
N34B C36B C38B 122.69(11) . . ?
N34B C36B C31B 117.34(10) . . ?
C38B C36B C31B 119.97(11) . . ?
C39B C37B C35B 118.25(12) . . ?
C39B C37B H37B 120.9 . . ?
C35B C37B H37B 120.9 . . ?
C39B C38B C36B 118.97(11) . . ?
C39B C38B H38B 120.5 . . ?
C36B C38B H38B 120.5 . . ?
C38B C39B C37B 118.96(12) . . ?
C38B C39B H39B 120.5 . . ?
C37B C39B H39B 120.5 . . ?
C4B C40B C5B 119.66(10) . . ?
C4B C40B N6B 119.67(10) . . ?
C5B C40B N6B 120.44(10) . . ?
C10B C41B C9B 118.90(10) . . ?
C10B C41B C7B 124.02(10) . . ?
C9B C41B C7B 116.96(10) . . ?
C43A N42A C51A 105.54(8) . . ?
C43A N42A C55A 111.31(9) . . ?
C51A N42A C55A 111.22(9) . . ?
C43A N42A C47A 111.50(9) . . ?
C51A N42A C47A 111.33(8) . . ?
C55A N42A C47A 106.04(8) . . ?
N42A C43A C44A 116.31(9) . . ?
N42A C43A H43A 108.2 . . ?
C44A C43A H43A 108.2 . . ?
N42A C43A H43B 108.2 . . ?
C44A C43A H43B 108.2 . . ?
H43A C43A H43B 107.4 . . ?
C43A C44A C45A 108.80(10) . . ?
C43A C44A H44A 109.9 . . ?
C45A C44A H44A 109.9 . . ?
C43A C44A H44B 109.9 . . ?
C45A C44A H44B 109.9 . . ?
H44A C44A H44B 108.3 . . ?
C46A C45A C44A 113.49(11) . . ?
C46A C45A H45A 108.9 . . ?
C44A C45A H45A 108.9 . . ?
C46A C45A H45B 108.9 . . ?
C44A C45A H45B 108.9 . . ?
H45A C45A H45B 107.7 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C48A C47A N42A 116.20(9) . . ?
C48A C47A H47A 108.2 . . ?
N42A C47A H47A 108.2 . . ?
C48A C47A H47B 108.2 . . ?
N42A C47A H47B 108.2 . . ?
H47A C47A H47B 107.4 . . ?
C47A C48A C49A 109.61(10) . . ?
C47A C48A H48A 109.7 . . ?
C49A C48A H48A 109.7 . . ?
C47A C48A H48B 109.7 . . ?
C49A C48A H48B 109.7 . . ?
H48A C48A H48B 108.2 . . ?
C50A C49A C48A 112.11(11) . . ?
C50A C49A H49A 109.2 . . ?
C48A C49A H49A 109.2 . . ?
C50A C49A H49B 109.2 . . ?
C48A C49A H49B 109.2 . . ?
H49A C49A H49B 107.9 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C52A C51A N42A 116.25(9) . . ?
C52A C51A H51A 108.2 . . ?
N42A C51A H51A 108.2 . . ?
C52A C51A H51B 108.2 . . ?
N42A C51A H51B 108.2 . . ?
H51A C51A H51B 107.4 . . ?
C51A C52A C53A 110.26(10) . . ?
C51A C52A H52A 109.6 . . ?
C53A C52A H52A 109.6 . . ?
C51A C52A H52B 109.6 . . ?
C53A C52A H52B 109.6 . . ?
H52A C52A H52B 108.1 . . ?
C54A C53A C52A 111.92(12) . . ?
C54A C53A H53A 109.2 . . ?
C52A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
C52A C53A H53B 109.2 . . ?
H53A C53A H53B 107.9 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N42A C55A C56A 115.86(9) . . ?
N42A C55A H55A 108.3 . . ?
C56A C55A H55A 108.3 . . ?
N42A C55A H55B 108.3 . . ?
C56A C55A H55B 108.3 . . ?
H55A C55A H55B 107.4 . . ?
C55A C56A C57A 110.13(10) . . ?
C55A C56A H56A 109.6 . . ?
C57A C56A H56A 109.6 . . ?
C55A C56A H56B 109.6 . . ?
C57A C56A H56B 109.6 . . ?
H56A C56A H56B 108.1 . . ?
C58A C57A C56A 113.92(11) . . ?
C58A C57A H57A 108.8 . . ?
C56A C57A H57A 108.8 . . ?
C58A C57A H57B 108.8 . . ?
C56A C57A H57B 108.8 . . ?
H57A C57A H57B 107.7 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C43B N42B C47B 111.13(8) . . ?
C43B N42B C51B 106.68(8) . . ?
C47B N42B C51B 110.77(8) . . ?
C43B N42B C55B 110.49(8) . . ?
C47B N42B C55B 106.71(8) . . ?
C51B N42B C55B 111.12(8) . . ?
N42B C43B C44B 114.61(9) . . ?
N42B C43B H43C 108.6 . . ?
C44B C43B H43C 108.6 . . ?
N42B C43B H43D 108.6 . . ?
C44B C43B H43D 108.6 . . ?
H43C C43B H43D 107.6 . . ?
C45B C44B C43B 111.79(10) . . ?
C45B C44B H44C 109.3 . . ?
C43B C44B H44C 109.3 . . ?
C45B C44B H44D 109.3 . . ?
C43B C44B H44D 109.3 . . ?
H44C C44B H44D 107.9 . . ?
C46B C45B C44B 114.40(11) . . ?
C46B C45B H45C 108.7 . . ?
C44B C45B H45C 108.7 . . ?
C46B C45B H45D 108.7 . . ?
C44B C45B H45D 108.7 . . ?
H45C C45B H45D 107.6 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
N42B C47B C48B 115.42(9) . . ?
N42B C47B H47C 108.4 . . ?
C48B C47B H47C 108.4 . . ?
N42B C47B H47D 108.4 . . ?
C48B C47B H47D 108.4 . . ?
H47C C47B H47D 107.5 . . ?
C47B C48B C49B 110.59(10) . . ?
C47B C48B H48C 109.5 . . ?
C49B C48B H48C 109.5 . . ?
C47B C48B H48D 109.5 . . ?
C49B C48B H48D 109.5 . . ?
H48C C48B H48D 108.1 . . ?
C50B C49B C48B 111.88(11) . . ?
C50B C49B H49C 109.2 . . ?
C48B C49B H49C 109.2 . . ?
C50B C49B H49D 109.2 . . ?
C48B C49B H49D 109.2 . . ?
H49C C49B H49D 107.9 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C52B C51B N42B 114.85(9) . . ?
C52B C51B H51C 108.6 . . ?
N42B C51B H51C 108.6 . . ?
C52B C51B H51D 108.6 . . ?
N42B C51B H51D 108.6 . . ?
H51C C51B H51D 107.5 . . ?
C51B C52B C53B 110.08(9) . . ?
C51B C52B H52C 109.6 . . ?
C53B C52B H52C 109.6 . . ?
C51B C52B H52D 109.6 . . ?
C53B C52B H52D 109.6 . . ?
H52C C52B H52D 108.2 . . ?
C54B C53B C52B 112.52(10) . . ?
C54B C53B H53C 109.1 . . ?
C52B C53B H53C 109.1 . . ?
C54B C53B H53D 109.1 . . ?
C52B C53B H53D 109.1 . . ?
H53C C53B H53D 107.8 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C56B C55B N42B 114.93(9) . . ?
C56B C55B H55C 108.5 . . ?
N42B C55B H55C 108.5 . . ?
C56B C55B H55D 108.5 . . ?
N42B C55B H55D 108.5 . . ?
H55C C55B H55D 107.5 . . ?
C55B C56B C57B 110.62(10) . . ?
C55B C56B H56C 109.5 . . ?
C57B C56B H56C 109.5 . . ?
C55B C56B H56D 109.5 . . ?
C57B C56B H56D 109.5 . . ?
H56C C56B H56D 108.1 . . ?
C58B C57B C56B 113.79(11) . . ?
C58B C57B H57C 108.8 . . ?
C56B C57B H57C 108.8 . . ?
C58B C57B H57D 108.8 . . ?
C56B C57B H57D 108.8 . . ?
H57C C57B H57D 107.7 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
Cl2S C1S Cl1S 112.78(8) . . ?
Cl2S C1S H1S1 109.0 . . ?
Cl1S C1S H1S1 109.0 . . ?
Cl2S C1S H1S2 109.0 . . ?
Cl1S C1S H1S2 109.0 . . ?
H1S1 C1S H1S2 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1SA H1SC 0.858(16) . ?
O1SA H1SD 0.814(16) . ?
C1A C3A 1.3829(16) . ?
C1A C2A 1.3864(16) . ?
C1A H1A 0.9500 . ?
C2A C4A 1.3875(16) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.3898(16) . ?
C3A H3A 0.9500 . ?
C4A O14A 1.3767(13) . ?
C4A C40A 1.3918(16) . ?
C5A O15A 1.3749(13) . ?
C5A C40A 1.3946(16) . ?
N6A C7A 1.3430(14) . ?
N6A C40A 1.4272(14) . ?
N6A H6A 0.845(13) . ?
C7A O8A 1.2287(13) . ?
C7A C41A 1.5021(15) . ?
C9A C41A 1.3899(16) . ?
C9A C11A 1.3927(17) . ?
C9A H9A 0.9500 . ?
C10A C12A 1.3800(16) . ?
C10A C41A 1.3903(16) . ?
C10A H10A 0.9500 . ?
C11A C13A 1.3825(18) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3816(18) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
O14A C16A 1.4250(13) . ?
O15A C17A 1.4323(14) . ?
C16A C18A 1.5094(16) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C19A 1.5122(17) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A O20A 1.2345(14) . ?
C18A N22A 1.3328(15) . ?
C19A O21A 1.2317(14) . ?
C19A N23A 1.3357(15) . ?
N22A C24A 1.4547(16) . ?
N22A H22A 0.827(14) . ?
N23A C25A 1.4519(16) . ?
N23A H23A 0.793(14) . ?
C24A C26A 1.5201(18) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C27A 1.5226(19) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N28A 1.4439(15) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A N29A 1.4523(16) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
N28A C30A 1.3357(16) . ?
N28A H28A 0.812(13) . ?
N29A C31A 1.3379(16) . ?
N29A H29A 0.857(15) . ?
C30A O32A 1.2273(15) . ?
C30A C35A 1.5061(17) . ?
C31A O33A 1.2382(14) . ?
C31A C36A 1.5031(17) . ?
N34A C35A 1.3375(15) . ?
N34A C36A 1.3434(15) . ?
C35A C37A 1.3930(17) . ?
C36A C38A 1.3893(17) . ?
C37A C39A 1.3788(19) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3825(19) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
O1SB H1SA 0.840(16) . ?
O1SB H1SB 0.875(15) . ?
C1B C3B 1.3835(17) . ?
C1B C2B 1.3847(17) . ?
C1B H1B 0.9500 . ?
C2B C4B 1.3824(16) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.3906(16) . ?
C3B H3B 0.9500 . ?
C4B O14B 1.3806(14) . ?
C4B C40B 1.3917(16) . ?
C5B O15B 1.3754(13) . ?
C5B C40B 1.3948(15) . ?
N6B C7B 1.3421(14) . ?
N6B C40B 1.4194(14) . ?
N6B H6B 0.861(14) . ?
C7B O8B 1.2328(13) . ?
C7B C41B 1.5028(15) . ?
C9B C11B 1.3865(16) . ?
C9B C41B 1.3920(16) . ?
C9B H9B 0.9500 . ?
C10B C12B 1.3881(17) . ?
C10B C41B 1.3913(16) . ?
C10B H10B 0.9500 . ?
C11B C13B 1.3826(17) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3842(17) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
O14B C16B 1.4296(14) . ?
O15B C17B 1.4290(13) . ?
C16B C18B 1.5151(17) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C19B 1.5143(16) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B O20B 1.2295(14) . ?
C18B N22B 1.3347(15) . ?
C19B O21B 1.2339(13) . ?
C19B N23B 1.3360(15) . ?
N22B C24B 1.4509(15) . ?
N22B H22B 0.812(14) . ?
N23B C25B 1.4534(15) . ?
N23B H23B 0.837(14) . ?
C24B C26B 1.5261(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C27B 1.5207(17) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N28B 1.4492(15) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B N29B 1.4508(15) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
N28B C30B 1.3370(15) . ?
N28B H28B 0.824(14) . ?
N29B C31B 1.3377(16) . ?
N29B H29B 0.888(13) . ?
C30B O32B 1.2300(14) . ?
C30B C35B 1.5098(16) . ?
C31B O33B 1.2371(14) . ?
C31B C36B 1.5073(17) . ?
N34B C35B 1.3377(15) . ?
N34B C36B 1.3404(14) . ?
C35B C37B 1.3914(16) . ?
C36B C38B 1.3914(17) . ?
C37B C39B 1.3844(17) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3822(18) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
N42A C43A 1.5193(14) . ?
N42A C51A 1.5197(14) . ?
N42A C55A 1.5198(14) . ?
N42A C47A 1.5235(14) . ?
C43A C44A 1.5198(16) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.5285(17) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.5163(17) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A C48A 1.5143(16) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.5282(17) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.5202(17) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A C52A 1.5175(16) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.5231(17) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.5173(19) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A C56A 1.5210(16) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.5316(16) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A C58A 1.5221(19) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
N42B C43B 1.5188(14) . ?
N42B C47B 1.5200(14) . ?
N42B C51B 1.5203(14) . ?
N42B C55B 1.5249(14) . ?
C43B C44B 1.5207(16) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.5186(17) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.4909(19) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B C48B 1.5226(16) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.5271(17) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.5220(18) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B C52B 1.5182(16) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.5232(16) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.5229(16) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B C56B 1.5220(16) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.5306(17) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.5188(19) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
Cl1S C1S 1.7576(15) . ?
Cl2S C1S 1.7537(16) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
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
N6A H6A Cl1A 0.845(13) 2.363(13) 3.1435(11) 153.8(12) .
N22A H22A Cl1A 0.827(14) 2.883(14) 3.5508(11) 139.2(12) .
N23A H23A Cl1A 0.793(14) 2.737(14) 3.4499(12) 150.5(12) .
N28A H28A O1SA 0.812(13) 2.233(14) 2.9810(14) 153.3(12) .
N28A H28A N34A 0.812(13) 2.293(13) 2.6855(14) 110.3(11) .
N29A H29A O1SA 0.857(15) 2.236(15) 3.0422(15) 156.8(13) .
N6B H6B Cl1B 0.861(14) 2.459(14) 3.1671(10) 140.0(12) .
N22B H22B Cl1B 0.812(14) 2.687(14) 3.4219(11) 151.4(12) .
N23B H23B Cl1B 0.837(14) 2.867(14) 3.6006(11) 147.5(11) .
N28B H28B O1SB 0.824(14) 2.131(14) 2.9092(14) 157.7(13) .
N29B H29B O1SB 0.888(13) 2.142(14) 2.9719(14) 155.4(12) .
O1SB H1SA Cl1B 0.840(16) 2.319(16) 3.1556(10) 173.8(14) .
O1SB H1SB Cl1A 0.875(15) 2.272(16) 3.1450(10) 175.2(14) 1_455
O1SA H1SC Cl1A 0.858(16) 2.315(16) 3.1728(10) 176.9(14) .
O1SA H1SD Cl1B 0.814(16) 2.444(16) 3.2531(10) 172.7(14) 1_655
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
C3A C1A C2A C4A 0.00(18) . . . . ?
C2A C1A C3A C5A -0.73(18) . . . . ?
C1A C2A C4A O14A -177.32(10) . . . . ?
C1A C2A C4A C40A 1.32(17) . . . . ?
C1A C3A C5A O15A -178.33(11) . . . . ?
C1A C3A C5A C40A 0.17(17) . . . . ?
C40A N6A C7A O8A -18.77(17) . . . . ?
C40A N6A C7A C41A 160.41(10) . . . . ?
C41A C9A C11A C13A -0.24(19) . . . . ?
C41A C10A C12A C13A -0.59(18) . . . . ?
C10A C12A C13A C11A 0.90(19) . . . . ?
C9A C11A C13A C12A -0.5(2) . . . . ?
C2A C4A O14A C16A -18.66(16) . . . . ?
C40A C4A O14A C16A 162.62(10) . . . . ?
C3A C5A O15A C17A 5.72(17) . . . . ?
C40A C5A O15A C17A -172.87(10) . . . . ?
C4A O14A C16A C18A -88.55(12) . . . . ?
C5A O15A C17A C19A 78.49(13) . . . . ?
O14A C16A C18A O20A -167.76(10) . . . . ?
O14A C16A C18A N22A 12.58(15) . . . . ?
O15A C17A C19A O21A -178.86(10) . . . . ?
O15A C17A C19A N23A 1.64(16) . . . . ?
O20A C18A N22A C24A -5.29(18) . . . . ?
C16A C18A N22A C24A 174.35(10) . . . . ?
O21A C19A N23A C25A 1.32(18) . . . . ?
C17A C19A N23A C25A -179.20(11) . . . . ?
C18A N22A C24A C26A -66.41(14) . . . . ?
C19A N23A C25A C27A 69.00(15) . . . . ?
N22A C24A C26A N28A -48.17(14) . . . . ?
N23A C25A C27A N29A 61.47(15) . . . . ?
C24A C26A N28A C30A 123.16(12) . . . . ?
C25A C27A N29A C31A -136.49(12) . . . . ?
C26A N28A C30A O32A 1.1(2) . . . . ?
C26A N28A C30A C35A -179.27(10) . . . . ?
C27A N29A C31A O33A 1.75(19) . . . . ?
C27A N29A C31A C36A -178.90(10) . . . . ?
C36A N34A C35A C37A -0.73(17) . . . . ?
C36A N34A C35A C30A 179.61(10) . . . . ?
O32A C30A C35A N34A -176.18(12) . . . . ?
N28A C30A C35A N34A 4.14(16) . . . . ?
O32A C30A C35A C37A 4.14(19) . . . . ?
N28A C30A C35A C37A -175.53(11) . . . . ?
C35A N34A C36A C38A 1.41(17) . . . . ?
C35A N34A C36A C31A -178.47(10) . . . . ?
O33A C31A C36A N34A 172.78(11) . . . . ?
N29A C31A C36A N34A -6.60(15) . . . . ?
O33A C31A C36A C38A -7.11(17) . . . . ?
N29A C31A C36A C38A 173.51(11) . . . . ?
N34A C35A C37A C39A -0.16(19) . . . . ?
C30A C35A C37A C39A 179.49(11) . . . . ?
N34A C36A C38A C39A -1.18(18) . . . . ?
C31A C36A C38A C39A 178.70(11) . . . . ?
C35A C37A C39A C38A 0.40(19) . . . . ?
C36A C38A C39A C37A 0.23(18) . . . . ?
O14A C4A C40A C5A 176.92(10) . . . . ?
C2A C4A C40A C5A -1.87(16) . . . . ?
O14A C4A C40A N6A -8.45(15) . . . . ?
C2A C4A C40A N6A 172.75(10) . . . . ?
O15A C5A C40A C4A 179.79(10) . . . . ?
C3A C5A C40A C4A 1.12(17) . . . . ?
O15A C5A C40A N6A 5.04(15) . . . . ?
C3A C5A C40A N6A -173.63(10) . . . . ?
C7A N6A C40A C4A 107.31(13) . . . . ?
C7A N6A C40A C5A -78.02(14) . . . . ?
C11A C9A C41A C10A 0.54(18) . . . . ?
C11A C9A C41A C7A -173.89(11) . . . . ?
C12A C10A C41A C9A -0.13(17) . . . . ?
C12A C10A C41A C7A 174.65(11) . . . . ?
O8A C7A C41A C9A 159.96(11) . . . . ?
N6A C7A C41A C9A -19.24(16) . . . . ?
O8A C7A C41A C10A -14.57(16) . . . . ?
N6A C7A C41A C10A 166.23(10) . . . . ?
C3B C1B C2B C4B -1.89(17) . . . . ?
C2B C1B C3B C5B -0.50(17) . . . . ?
C1B C2B C4B O14B -178.84(10) . . . . ?
C1B C2B C4B C40B 2.63(17) . . . . ?
C1B C3B C5B O15B -175.97(10) . . . . ?
C1B C3B C5B C40B 2.18(16) . . . . ?
C40B N6B C7B O8B 1.75(17) . . . . ?
C40B N6B C7B C41B -176.37(9) . . . . ?
C41B C9B C11B C13B 0.17(18) . . . . ?
C41B C10B C12B C13B 0.67(19) . . . . ?
C9B C11B C13B C12B -0.75(19) . . . . ?
C10B C12B C13B C11B 0.34(19) . . . . ?
C2B C4B O14B C16B -0.45(16) . . . . ?
C40B C4B O14B C16B 178.16(9) . . . . ?
C3B C5B O15B C17B 10.34(16) . . . . ?
C40B C5B O15B C17B -167.91(9) . . . . ?
C4B O14B C16B C18B -86.60(13) . . . . ?
C5B O15B C17B C19B 73.18(13) . . . . ?
O14B C16B C18B O20B -176.72(11) . . . . ?
O14B C16B C18B N22B 2.25(17) . . . . ?
O15B C17B C19B O21B 177.46(10) . . . . ?
O15B C17B C19B N23B -2.34(15) . . . . ?
O20B C18B N22B C24B 0.28(19) . . . . ?
C16B C18B N22B C24B -178.62(11) . . . . ?
O21B C19B N23B C25B 3.19(17) . . . . ?
C17B C19B N23B C25B -177.02(10) . . . . ?
C18B N22B C24B C26B -62.15(15) . . . . ?
C19B N23B C25B C27B 69.84(14) . . . . ?
N22B C24B C26B N28B -51.24(14) . . . . ?
N23B C25B C27B N29B 62.03(14) . . . . ?
C24B C26B N28B C30B 132.26(12) . . . . ?
C25B C27B N29B C31B -137.45(11) . . . . ?
C26B N28B C30B O32B 2.50(19) . . . . ?
C26B N28B C30B C35B -176.65(10) . . . . ?
C27B N29B C31B O33B 5.72(18) . . . . ?
C27B N29B C31B C36B -173.48(10) . . . . ?
C36B N34B C35B C37B -1.89(16) . . . . ?
C36B N34B C35B C30B 177.16(10) . . . . ?
O32B C30B C35B N34B -175.36(11) . . . . ?
N28B C30B C35B N34B 3.84(15) . . . . ?
O32B C30B C35B C37B 3.74(17) . . . . ?
N28B C30B C35B C37B -177.07(11) . . . . ?
C35B N34B C36B C38B -0.17(16) . . . . ?
C35B N34B C36B C31B 179.13(10) . . . . ?
O33B C31B C36B N34B 175.96(10) . . . . ?
N29B C31B C36B N34B -4.81(15) . . . . ?
O33B C31B C36B C38B -4.72(17) . . . . ?
N29B C31B C36B C38B 174.51(11) . . . . ?
N34B C35B C37B C39B 2.08(18) . . . . ?
C30B C35B C37B C39B -176.95(11) . . . . ?
N34B C36B C38B C39B 1.96(18) . . . . ?
C31B C36B C38B C39B -177.32(11) . . . . ?
C36B C38B C39B C37B -1.70(18) . . . . ?
C35B C37B C39B C38B -0.19(18) . . . . ?
O14B C4B C40B C5B -179.70(9) . . . . ?
C2B C4B C40B C5B -1.00(16) . . . . ?
O14B C4B C40B N6B -5.21(14) . . . . ?
C2B C4B C40B N6B 173.50(10) . . . . ?
O15B C5B C40B C4B 176.90(9) . . . . ?
C3B C5B C40B C4B -1.45(16) . . . . ?
O15B C5B C40B N6B 2.45(15) . . . . ?
C3B C5B C40B N6B -175.90(10) . . . . ?
C7B N6B C40B C4B 104.85(12) . . . . ?
C7B N6B C40B C5B -80.70(14) . . . . ?
C12B C10B C41B C9B -1.24(17) . . . . ?
C12B C10B C41B C7B 174.59(11) . . . . ?
C11B C9B C41B C10B 0.83(17) . . . . ?
C11B C9B C41B C7B -175.30(10) . . . . ?
O8B C7B C41B C10B -159.22(11) . . . . ?
N6B C7B C41B C10B 18.93(16) . . . . ?
O8B C7B C41B C9B 16.69(15) . . . . ?
N6B C7B C41B C9B -165.16(10) . . . . ?
C51A N42A C43A C44A -176.69(10) . . . . ?
C55A N42A C43A C44A 62.54(13) . . . . ?
C47A N42A C43A C44A -55.67(13) . . . . ?
N42A C43A C44A C45A -177.29(10) . . . . ?
C43A C44A C45A C46A -175.57(11) . . . . ?
C43A N42A C47A C48A -57.44(12) . . . . ?
C51A N42A C47A C48A 60.13(12) . . . . ?
C55A N42A C47A C48A -178.76(9) . . . . ?
N42A C47A C48A C49A -177.52(9) . . . . ?
C47A C48A C49A C50A -179.63(10) . . . . ?
C43A N42A C51A C52A -177.91(10) . . . . ?
C55A N42A C51A C52A -57.07(13) . . . . ?
C47A N42A C51A C52A 60.95(12) . . . . ?
N42A C51A C52A C53A -176.12(10) . . . . ?
C51A C52A C53A C54A 174.25(11) . . . . ?
C43A N42A C55A C56A 55.77(13) . . . . ?
C51A N42A C55A C56A -61.61(12) . . . . ?
C47A N42A C55A C56A 177.21(10) . . . . ?
N42A C55A C56A C57A 167.54(10) . . . . ?
C55A C56A C57A C58A -74.89(14) . . . . ?
C47B N42B C43B C44B -50.01(12) . . . . ?
C51B N42B C43B C44B -170.85(9) . . . . ?
C55B N42B C43B C44B 68.25(12) . . . . ?
N42B C43B C44B C45B -162.90(10) . . . . ?
C43B C44B C45B C46B -56.73(16) . . . . ?
C43B N42B C47B C48B -59.59(12) . . . . ?
C51B N42B C47B C48B 58.82(12) . . . . ?
C55B N42B C47B C48B 179.89(9) . . . . ?
N42B C47B C48B C49B 171.58(10) . . . . ?
C47B C48B C49B C50B 180.00(11) . . . . ?
C43B N42B C51B C52B -171.71(9) . . . . ?
C47B N42B C51B C52B 67.22(12) . . . . ?
C55B N42B C51B C52B -51.21(12) . . . . ?
N42B C51B C52B C53B -174.70(9) . . . . ?
C51B C52B C53B C54B -169.82(10) . . . . ?
C43B N42B C55B C56B 60.38(12) . . . . ?
C47B N42B C55B C56B -178.69(10) . . . . ?
C51B N42B C55B C56B -57.84(12) . . . . ?
N42B C55B C56B C57B 169.94(10) . . . . ?
C55B C56B C57B C58B -73.30(14) . . . . ?
