#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063036.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_7063036
loop_
_publ_author_name
'Khan, Umair Ahmed'
'Choudhary, M. Iqbal'
'Yousuf, Sammer'
_publ_section_title
;
 Synthesis of halogenated benzimidazolyl-C-nucleosides and their activity
 against Leishmania major and Leishmania tropica
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5605
_journal_page_last               5612
_journal_paper_doi               10.1039/D4NJ00035H
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H28 Cl2 N2 O5, C6 H14'
_chemical_formula_sum            'C30 H42 Cl2 N2 O5'
_chemical_formula_weight         581.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.647(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3850(7)
_cell_length_b                   17.9218(10)
_cell_length_c                   13.9875(8)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.96
_cell_measurement_theta_min      3.48
_cell_volume                     3049.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2431
_diffrn_reflns_av_unetI/netI     0.1820
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36114
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.476
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 1874 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11081
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6518
_reflns_number_total             11081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00035h2.cif
_cod_data_source_block           UK12A3_0m
_cod_depositor_comments
;
Adding full bibliography for 7063036--7063039.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H84 Cl4 N4 O10'
_cod_original_formula_weight         1163.11
_cod_original_formula_moiety         'C60 H84 Cl4 N4 O10'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063036
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.97057(19) 0.45264(12) 0.5464(2) 0.0390(6) Uani 1 1 d . . . . .
O1 O 0.1835(5) 0.4985(3) 0.4095(4) 0.0242(13) Uani 1 1 d . . . . .
N1 N 0.5923(6) 0.5401(3) 0.5244(5) 0.0183(15) Uani 1 1 d . . . . .
C1 C -0.0150(8) 0.5490(6) 0.1580(7) 0.041(3) Uani 1 1 d . . . . .
H1A H -0.051488 0.514453 0.098227 0.049 Uiso 1 1 calc R U . . .
H1AB H -0.044707 0.599651 0.134802 0.049 Uiso 1 1 calc R U . . .
Cl2 Cl 0.91859(19) 0.30008(12) 0.6292(2) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.3497(4) 0.4748(3) 0.5497(4) 0.0188(13) Uani 1 1 d . . . . .
N2 N 0.5570(5) 0.4343(3) 0.5885(5) 0.0152(14) Uani 1 1 d . . . . .
H2 H 0.521702 0.401699 0.610142 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1080(8) 0.5491(6) 0.1878(7) 0.038(2) Uani 1 1 d . . . . .
H2A H 0.121895 0.568841 0.128342 0.046 Uiso 1 1 calc R U . . .
H2AB H 0.136114 0.497352 0.201634 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6877(2) 0.06698(11) 0.96386(17) 0.0347(6) Uani 1 1 d . . . . .
O3 O 0.3442(4) 0.5608(3) 0.7360(4) 0.0226(13) Uani 1 1 d . . . . .
N3 N 0.4898(5) 0.2965(3) 0.6418(5) 0.0195(15) Uani 1 1 d . . . . .
C3 C 0.1697(7) 0.5972(5) 0.2860(7) 0.029(2) Uani 1 1 d . . . . .
H3A H 0.249832 0.592338 0.307477 0.035 Uiso 1 1 calc R U . . .
H3AB H 0.149562 0.650261 0.268952 0.035 Uiso 1 1 calc R U . . .
Cl4 Cl 0.71060(19) 0.23364(12) 1.03782(17) 0.0327(5) Uani 1 1 d . . . . .
O4 O 0.5100(4) 0.5620(3) 0.7262(4) 0.0249(13) Uani 1 1 d . . . . .
N4 N 0.4688(5) 0.1775(3) 0.5886(5) 0.0178(15) Uani 1 1 d . . . . .
H4 H 0.447942 0.138640 0.546455 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1424(7) 0.5739(4) 0.3756(6) 0.0200(18) Uani 1 1 d . . . . .
O5 O 0.2012(5) 0.6193(3) 0.4655(4) 0.0223(13) Uani 1 1 d . . . . .
C5 C 0.2380(7) 0.4946(4) 0.5196(6) 0.0188(18) Uani 1 1 d . . . . .
H5 H 0.201275 0.457319 0.547445 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4162(6) 0.5348(4) 0.5413(6) 0.0167(17) Uani 1 1 d . . . . .
H6 H 0.377962 0.559596 0.471310 0.020 Uiso 1 1 calc R U . . .
O7 O 0.4390(4) 0.2691(3) 0.2599(4) 0.0205(13) Uani 1 1 d . . . . .
C7 C 0.5217(6) 0.5036(4) 0.5502(6) 0.0141(17) Uani 1 1 d . . . . .
O8 O 0.3811(4) 0.2184(3) 0.3815(4) 0.0189(12) Uani 1 1 d . . . . .
C8 C 0.6799(6) 0.4920(4) 0.5478(6) 0.0159(17) Uani 1 1 d . . . . .
C9 C 0.7774(7) 0.5005(4) 0.5359(6) 0.0182(18) Uani 1 1 d . . . . .
H9 H 0.793458 0.545963 0.510239 0.022 Uiso 1 1 calc R U . . .
O10 O 0.3348(5) 0.3708(3) 0.2565(4) 0.0227(13) Uani 1 1 d . . . . .
C10 C 0.8496(7) 0.4422(4) 0.5619(7) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.1168(5) 0.2662(3) 0.2822(4) 0.0239(13) Uani 1 1 d . . . . .
C11 C 0.4337(7) 0.5918(4) 0.6295(7) 0.0200(19) Uani 1 1 d . . . . .
H11 H 0.461366 0.640129 0.614117 0.024 Uiso 1 1 calc R U . . .
O12 O 0.2148(4) 0.2484(3) 0.4567(4) 0.0233(13) Uani 1 1 d . . . . .
C12 C 0.3281(7) 0.6044(4) 0.6449(7) 0.0219(19) Uani 1 1 d . . . . .
H12 H 0.319018 0.658411 0.657588 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4585(7) 0.5596(5) 0.7987(7) 0.0236(19) Uani 1 1 d . . . . .
C14 C 0.4967(7) 0.6266(4) 0.8728(7) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.480210 0.673050 0.830767 0.032 Uiso 1 1 calc R U . . .
H14B H 0.455310 0.627967 0.917228 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6185(7) 0.6234(5) 0.9428(7) 0.031(2) Uani 1 1 d . . . . .
H15A H 0.638855 0.665807 0.992777 0.038 Uiso 1 1 calc R U . . .
H15B H 0.660464 0.628154 0.899218 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6489(8) 0.5500(5) 1.0042(7) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.613082 0.547641 1.053398 0.040 Uiso 1 1 calc R U . . .
H16B H 0.729439 0.547842 1.046057 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6116(7) 0.4828(5) 0.9279(7) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.652575 0.482671 0.883086 0.039 Uiso 1 1 calc R U . . .
H17B H 0.628636 0.435776 0.968826 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4893(7) 0.4866(5) 0.8589(7) 0.029(2) Uani 1 1 d . . . . .
H18A H 0.448203 0.481651 0.903297 0.035 Uiso 1 1 calc R U . . .
H18B H 0.468057 0.444477 0.808520 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2248(7) 0.5741(4) 0.5559(6) 0.0215(19) Uani 1 1 d . . . . .
H19 H 0.161766 0.575400 0.576587 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0416(8) 0.5252(5) 0.2496(7) 0.036(2) Uani 1 1 d . . . . .
H20A H -0.019469 0.472595 0.268002 0.043 Uiso 1 1 calc R U . . .
H20B H -0.121836 0.528904 0.228493 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0193(7) 0.5752(5) 0.3459(7) 0.0244(19) Uani 1 1 d . . . . .
H21A H -0.008299 0.627011 0.329676 0.029 Uiso 1 1 calc R U . . .
H21B H 0.004890 0.557351 0.405908 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6592(6) 0.4245(4) 0.5871(6) 0.0157(17) Uani 1 1 d . . . . .
C23 C 0.7318(7) 0.3642(4) 0.6128(6) 0.0206(19) Uani 1 1 d . . . . .
H23 H 0.716608 0.318722 0.639078 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8262(7) 0.3740(4) 0.5981(7) 0.024(2) Uani 1 1 d . . . . .
C25 C 0.2057(10) 0.4313(6) 0.8273(9) 0.057(3) Uani 1 1 d . . . . .
H25A H 0.194593 0.480904 0.795122 0.086 Uiso 1 1 calc R U . . .
H25B H 0.270861 0.431952 0.894521 0.086 Uiso 1 1 calc R U . . .
H25C H 0.141114 0.417454 0.839488 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2228(9) 0.3723(6) 0.7511(9) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.154825 0.368840 0.685309 0.067 Uiso 1 1 calc R U . . .
H26B H 0.283049 0.389082 0.732795 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2498(9) 0.2977(6) 0.8016(9) 0.054(3) Uani 1 1 d . . . . .
H27A H 0.196708 0.285025 0.831469 0.064 Uiso 1 1 calc R U . . .
H27B H 0.324159 0.299094 0.859971 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2463(9) 0.2370(6) 0.7221(8) 0.054(3) Uani 1 1 d . . . . .
H28A H 0.170033 0.232810 0.667465 0.064 Uiso 1 1 calc R U . . .
H28B H 0.293408 0.252836 0.686882 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2831(10) 0.1626(6) 0.7702(9) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.239130 0.148186 0.809216 0.065 Uiso 1 1 calc R U . . .
H29B H 0.360935 0.166076 0.821505 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2728(9) 0.1026(7) 0.6912(9) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.309933 0.057234 0.728177 0.084 Uiso 1 1 calc R U . . .
H30B H 0.306760 0.119613 0.645090 0.084 Uiso 1 1 calc R U . . .
H30C H 0.194857 0.091755 0.648842 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6012(7) 0.3862(4) 0.1695(7) 0.028(2) Uani 1 1 d . . . . .
H31A H 0.587595 0.440217 0.154791 0.034 Uiso 1 1 calc R U . . .
H31B H 0.665520 0.372109 0.155778 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5010(7) 0.3423(5) 0.0965(7) 0.029(2) Uani 1 1 d . . . . .
H32A H 0.517556 0.288282 0.105594 0.035 Uiso 1 1 calc R U . . .
H32B H 0.484033 0.355475 0.022534 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4011(7) 0.3590(5) 0.1194(7) 0.027(2) Uani 1 1 d . . . . .
H33A H 0.377709 0.411293 0.099517 0.033 Uiso 1 1 calc R U . . .
H33B H 0.339624 0.326071 0.075662 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4253(7) 0.3475(4) 0.2345(7) 0.0206(19) Uani 1 1 d . . . . .
C35 C 0.3468(6) 0.2419(5) 0.2763(6) 0.0214(19) Uani 1 1 d . . . . .
H35 H 0.313710 0.198586 0.228413 0.026 Uiso 1 1 calc R U . . .
C36 C 0.3874(7) 0.2779(4) 0.4512(6) 0.0190(19) Uani 1 1 d . . . . .
H36 H 0.429727 0.319954 0.438802 0.023 Uiso 1 1 calc R U . . .
C37 C 0.4482(6) 0.2504(4) 0.5604(6) 0.0164(18) Uani 1 1 d . . . . .
C38 C 0.5285(7) 0.1764(4) 0.6959(6) 0.0172(18) Uani 1 1 d . . . . .
C39 C 0.5736(7) 0.1182(4) 0.7680(6) 0.0200(19) Uani 1 1 d . . . . .
H39 H 0.565643 0.067576 0.745937 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6298(7) 0.1374(4) 0.8716(7) 0.022(2) Uani 1 1 d . . . . .
C41 C 0.6404(7) 0.2128(4) 0.9060(6) 0.0221(19) Uani 1 1 d . . . . .
C42 C 0.5407(6) 0.2512(4) 0.7284(6) 0.0156(17) Uani 1 1 d . . . . .
C43 C 0.5958(7) 0.2695(5) 0.8340(6) 0.023(2) Uani 1 1 d . . . . .
H43 H 0.602714 0.320040 0.856214 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2732(7) 0.3053(5) 0.4302(6) 0.0209(18) Uani 1 1 d . . . . .
H44 H 0.277447 0.351545 0.471693 0.025 Uiso 1 1 calc R U . . .
C45 C 0.2046(7) 0.3199(4) 0.3118(6) 0.023(2) Uani 1 1 d . . . . .
H45 H 0.173741 0.371572 0.301231 0.027 Uiso 1 1 calc R U . . .
C46 C 0.2655(7) 0.3073(4) 0.2424(7) 0.0222(19) Uani 1 1 d . . . . .
H46 H 0.212538 0.302031 0.167049 0.027 Uiso 1 1 calc R U . . .
C47 C 0.6264(7) 0.3712(5) 0.2847(6) 0.026(2) Uani 1 1 d . . . . .
H47A H 0.646589 0.318115 0.301322 0.031 Uiso 1 1 calc R U . . .
H47B H 0.689569 0.402171 0.330379 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5268(7) 0.3894(5) 0.3063(7) 0.024(2) Uani 1 1 d . . . . .
H48A H 0.543236 0.376788 0.380222 0.029 Uiso 1 1 calc R U . . .
H48B H 0.512139 0.443667 0.297002 0.029 Uiso 1 1 calc R U . . .
C49 C 0.1043(7) 0.2497(4) 0.3782(7) 0.024(2) Uani 1 1 d . . . . .
C50 C 0.0557(7) 0.1722(4) 0.3680(7) 0.024(2) Uani 1 1 d . . . . .
H50A H 0.060080 0.155668 0.437237 0.029 Uiso 1 1 calc R U . . .
H50B H 0.098695 0.136733 0.345820 0.029 Uiso 1 1 calc R U . . .
C51 C -0.0651(7) 0.1716(5) 0.2870(7) 0.031(2) Uani 1 1 d . . . . .
H51A H -0.068532 0.181790 0.216094 0.037 Uiso 1 1 calc R U . . .
H51B H -0.097098 0.121634 0.285695 0.037 Uiso 1 1 calc R U . . .
C52 C -0.1314(7) 0.2295(5) 0.3134(7) 0.032(2) Uani 1 1 d . . . . .
H52A H -0.132959 0.217039 0.381723 0.038 Uiso 1 1 calc R U . . .
H52B H -0.207953 0.229167 0.258921 0.038 Uiso 1 1 calc R U . . .
C53 C -0.0823(7) 0.3071(5) 0.3197(7) 0.031(2) Uani 1 1 d . . . . .
H53A H -0.086224 0.321313 0.249793 0.037 Uiso 1 1 calc R U . . .
H53B H -0.125420 0.343807 0.339691 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0354(7) 0.3084(5) 0.3992(7) 0.026(2) Uani 1 1 d . . . . .
H54A H 0.037876 0.300399 0.470202 0.032 Uiso 1 1 calc R U . . .
H54B H 0.067014 0.358189 0.398379 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8588(10) 0.5819(7) 0.8407(9) 0.063(4) Uani 1 1 d . . . . .
H55A H 0.895335 0.625848 0.828319 0.094 Uiso 1 1 calc R U . . .
H55B H 0.842963 0.590582 0.902147 0.094 Uiso 1 1 calc R U . . .
H55C H 0.789977 0.572698 0.778820 0.094 Uiso 1 1 calc R U . . .
C56 C 0.9330(11) 0.5149(6) 0.8604(9) 0.061(3) Uani 1 1 d . . . . .
H56A H 1.003539 0.525179 0.921394 0.073 Uiso 1 1 calc R U . . .
H56B H 0.949010 0.506432 0.798280 0.073 Uiso 1 1 calc R U . . .
C57 C 0.8819(9) 0.4453(6) 0.8820(8) 0.047(3) Uani 1 1 d . . . . .
H57A H 0.858551 0.456093 0.939026 0.057 Uiso 1 1 calc R U . . .
H57B H 0.815268 0.432717 0.818140 0.057 Uiso 1 1 calc R U . . .
C58 C 0.9569(10) 0.3785(6) 0.9130(9) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.982847 0.369019 0.857367 0.071 Uiso 1 1 calc R U . . .
H58B H 1.022014 0.390287 0.978578 0.071 Uiso 1 1 calc R U . . .
C59 C 0.9047(11) 0.3087(7) 0.9299(11) 0.074(4) Uani 1 1 d . . . . .
H59A H 0.841521 0.295711 0.863268 0.089 Uiso 1 1 calc R U . . .
H59B H 0.875676 0.318905 0.983089 0.089 Uiso 1 1 calc R U . . .
C60 C 0.9810(12) 0.2419(7) 0.9657(12) 0.100(5) Uani 1 1 d . . . . .
H60A H 0.939512 0.198059 0.970424 0.150 Uiso 1 1 calc R U . . .
H60B H 1.040265 0.252263 1.034874 0.150 Uiso 1 1 calc R U . . .
H60C H 1.012384 0.232240 0.914918 0.150 Uiso 1 1 calc R U . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C4 110.8(6) . . ?
C7 N1 C8 105.1(6) . . ?
C2 C1 C20 112.0(8) . . ?
C2 C1 H1A 109.2 . . ?
C20 C1 H1A 109.2 . . ?
C2 C1 H1AB 109.2 . . ?
C20 C1 H1AB 109.2 . . ?
H1A C1 H1AB 107.9 . . ?
C5 O2 C6 113.7(6) . . ?
C7 N2 C22 107.1(6) . . ?
C7 N2 H2 126.5 . . ?
C22 N2 H2 126.5 . . ?
C1 C2 C3 111.3(8) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2AB 109.4 . . ?
C3 C2 H2AB 109.4 . . ?
H2A C2 H2AB 108.0 . . ?
C13 O3 C12 106.5(6) . . ?
C37 N3 C42 105.4(6) . . ?
C4 C3 C2 111.2(7) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
C11 O4 C13 108.5(6) . . ?
C37 N4 C38 106.6(6) . . ?
C37 N4 H4 126.7 . . ?
C38 N4 H4 126.7 . . ?
O5 C4 O1 104.2(6) . . ?
O5 C4 C3 109.9(7) . . ?
O1 C4 C3 109.8(6) . . ?
O5 C4 C21 111.6(6) . . ?
O1 C4 C21 108.7(6) . . ?
C3 C4 C21 112.3(7) . . ?
C19 O5 C4 107.2(6) . . ?
O1 C5 O2 109.9(6) . . ?
O1 C5 C19 103.6(6) . . ?
O2 C5 C19 112.6(6) . . ?
O1 C5 H5 110.2 . . ?
O2 C5 H5 110.2 . . ?
C19 C5 H5 110.2 . . ?
O2 C6 C7 108.3(6) . . ?
O2 C6 C11 108.9(6) . . ?
C7 C6 C11 111.3(7) . . ?
O2 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C11 C6 H6 109.4 . . ?
C35 O7 C34 110.0(6) . . ?
N1 C7 N2 113.0(7) . . ?
N1 C7 C6 124.0(6) . . ?
N2 C7 C6 123.0(7) . . ?
C35 O8 C36 113.0(6) . . ?
N1 C8 C9 130.5(7) . . ?
N1 C8 C22 110.1(6) . . ?
C9 C8 C22 119.4(7) . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C46 O10 C34 107.3(6) . . ?
C9 C10 C24 121.4(8) . . ?
C9 C10 Cl1 118.6(6) . . ?
C24 C10 Cl1 120.0(6) . . ?
C45 O11 C49 105.4(6) . . ?
O4 C11 C12 105.2(6) . . ?
O4 C11 C6 108.8(6) . . ?
C12 C11 C6 111.6(7) . . ?
O4 C11 H11 110.4 . . ?
C12 C11 H11 110.4 . . ?
C6 C11 H11 110.4 . . ?
C44 O12 C49 107.0(6) . . ?
O3 C12 C19 106.3(6) . . ?
O3 C12 C11 103.8(6) . . ?
C19 C12 C11 114.1(7) . . ?
O3 C12 H12 110.8 . . ?
C19 C12 H12 110.8 . . ?
C11 C12 H12 110.8 . . ?
O3 C13 O4 105.9(6) . . ?
O3 C13 C18 109.3(7) . . ?
O4 C13 C18 108.4(6) . . ?
O3 C13 C14 112.4(7) . . ?
O4 C13 C14 109.3(6) . . ?
C18 C13 C14 111.4(7) . . ?
C15 C14 C13 112.1(7) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.0(7) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.4(7) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.8(7) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C13 111.3(7) . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O5 C19 C12 108.2(6) . . ?
O5 C19 C5 104.2(6) . . ?
C12 C19 C5 114.1(6) . . ?
O5 C19 H19 110.0 . . ?
C12 C19 H19 110.0 . . ?
C5 C19 H19 110.0 . . ?
C1 C20 C21 110.4(8) . . ?
C1 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C1 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C4 C21 C20 110.4(7) . . ?
C4 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C4 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N2 C22 C23 132.7(7) . . ?
N2 C22 C8 104.7(6) . . ?
C23 C22 C8 122.5(7) . . ?
C24 C23 C22 116.6(7) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C23 C24 C10 121.5(7) . . ?
C23 C24 Cl2 117.9(6) . . ?
C10 C24 Cl2 120.6(6) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 110.9(9) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.4(9) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 113.7(9) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.5(10) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C47 111.2(7) . . ?
C32 C31 H31A 109.4 . . ?
C47 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C47 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.1(7) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.2(7) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O10 C34 O7 105.3(6) . . ?
O10 C34 C48 108.7(6) . . ?
O7 C34 C48 109.5(7) . . ?
O10 C34 C33 111.3(7) . . ?
O7 C34 C33 110.0(6) . . ?
C48 C34 C33 111.8(7) . . ?
O8 C35 O7 109.9(6) . . ?
O8 C35 C46 115.5(6) . . ?
O7 C35 C46 103.8(6) . . ?
O8 C35 H35 109.1 . . ?
O7 C35 H35 109.1 . . ?
C46 C35 H35 109.1 . . ?
O8 C36 C37 107.8(6) . . ?
O8 C36 C44 110.1(7) . . ?
C37 C36 C44 112.6(6) . . ?
O8 C36 H36 108.8 . . ?
C37 C36 H36 108.8 . . ?
C44 C36 H36 108.8 . . ?
N3 C37 N4 112.8(7) . . ?
N3 C37 C36 122.0(7) . . ?
N4 C37 C36 125.2(7) . . ?
N4 C38 C39 132.5(7) . . ?
N4 C38 C42 106.0(6) . . ?
C39 C38 C42 121.4(8) . . ?
C40 C39 C38 117.1(7) . . ?
C40 C39 H39 121.4 . . ?
C38 C39 H39 121.4 . . ?
C39 C40 C41 122.0(8) . . ?
C39 C40 Cl3 118.7(6) . . ?
C41 C40 Cl3 119.2(6) . . ?
C43 C41 C40 120.1(8) . . ?
C43 C41 Cl4 119.9(6) . . ?
C40 C41 Cl4 120.0(6) . . ?
N3 C42 C43 130.2(7) . . ?
N3 C42 C38 109.2(7) . . ?
C43 C42 C38 120.6(7) . . ?
C41 C43 C42 118.7(7) . . ?
C41 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
O12 C44 C36 109.7(6) . . ?
O12 C44 C45 104.8(6) . . ?
C36 C44 C45 111.4(6) . . ?
O12 C44 H44 110.3 . . ?
C36 C44 H44 110.3 . . ?
C45 C44 H44 110.3 . . ?
O11 C45 C46 107.9(6) . . ?
O11 C45 C44 104.2(6) . . ?
C46 C45 C44 114.9(7) . . ?
O11 C45 H45 109.9 . . ?
C46 C45 H45 109.9 . . ?
C44 C45 H45 109.9 . . ?
O10 C46 C45 106.5(6) . . ?
O10 C46 C35 103.3(6) . . ?
C45 C46 C35 114.6(7) . . ?
O10 C46 H46 110.7 . . ?
C45 C46 H46 110.7 . . ?
C35 C46 H46 110.7 . . ?
C48 C47 C31 110.2(7) . . ?
C48 C47 H47A 109.6 . . ?
C31 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C31 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C34 C48 C47 112.5(7) . . ?
C34 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C34 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
O12 C49 O11 103.5(6) . . ?
O12 C49 C54 112.5(7) . . ?
O11 C49 C54 110.8(6) . . ?
O12 C49 C50 108.8(6) . . ?
O11 C49 C50 108.1(7) . . ?
C54 C49 C50 112.6(7) . . ?
C49 C50 C51 110.6(7) . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 111.1(7) . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 111.0(7) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 110.5(7) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C49 112.5(8) . . ?
C53 C54 H54A 109.1 . . ?
C49 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C49 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 C56 C57 112.0(10) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 114.3(9) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C59 C58 C57 114.3(11) . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 114.7(11) . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
C58 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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
Cl1 C10 1.731(8) . ?
O1 C5 1.403(9) . ?
O1 C4 1.461(9) . ?
N1 C7 1.319(9) . ?
N1 C8 1.380(10) . ?
C1 C2 1.521(13) . ?
C1 C20 1.526(12) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
Cl2 C24 1.740(8) . ?
O2 C5 1.419(9) . ?
O2 C6 1.432(9) . ?
N2 C7 1.357(9) . ?
N2 C22 1.387(9) . ?
N2 H2 0.8800 . ?
C2 C3 1.538(12) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
Cl3 C40 1.739(8) . ?
O3 C13 1.411(9) . ?
O3 C12 1.433(9) . ?
N3 C37 1.326(9) . ?
N3 C42 1.379(9) . ?
C3 C4 1.503(11) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
Cl4 C41 1.726(8) . ?
O4 C11 1.416(10) . ?
O4 C13 1.445(9) . ?
N4 C37 1.359(10) . ?
N4 C38 1.376(10) . ?
N4 H4 0.8800 . ?
C4 O5 1.428(9) . ?
C4 C21 1.522(11) . ?
O5 C19 1.421(9) . ?
C5 C19 1.547(11) . ?
C5 H5 1.0000 . ?
C6 C7 1.474(10) . ?
C6 C11 1.543(11) . ?
C6 H6 1.0000 . ?
O7 C35 1.432(9) . ?
O7 C34 1.442(9) . ?
O8 C35 1.411(9) . ?
O8 C36 1.424(8) . ?
C8 C9 1.391(10) . ?
C8 C22 1.404(10) . ?
C9 C10 1.366(11) . ?
C9 H9 0.9500 . ?
O10 C46 1.429(9) . ?
O10 C34 1.430(9) . ?
C10 C24 1.408(11) . ?
O11 C45 1.439(9) . ?
O11 C49 1.451(9) . ?
C11 C12 1.533(11) . ?
C11 H11 1.0000 . ?
O12 C44 1.425(9) . ?
O12 C49 1.428(10) . ?
C12 C19 1.523(11) . ?
C12 H12 1.0000 . ?
C13 C18 1.518(11) . ?
C13 C14 1.528(11) . ?
C14 C15 1.513(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.549(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C20 C21 1.538(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.396(10) . ?
C23 C24 1.373(11) . ?
C23 H23 0.9500 . ?
C25 C26 1.584(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.484(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.541(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.482(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.507(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(12) . ?
C31 C47 1.527(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C48 1.510(11) . ?
C35 C46 1.533(11) . ?
C35 H35 1.0000 . ?
C36 C37 1.483(11) . ?
C36 C44 1.514(10) . ?
C36 H36 1.0000 . ?
C38 C39 1.401(11) . ?
C38 C42 1.403(10) . ?
C39 C40 1.370(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.421(11) . ?
C41 C43 1.379(11) . ?
C42 C43 1.386(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.544(11) . ?
C44 H44 1.0000 . ?
C45 C46 1.523(10) . ?
C45 H45 1.0000 . ?
C46 H46 1.0000 . ?
C47 C48 1.520(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.507(11) . ?
C49 C50 1.515(11) . ?
C50 C51 1.540(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.508(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.524(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.502(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.507(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.513(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.505(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.498(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.516(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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
N2 H2 N3 0.88 2.02 2.832(8) 152.4 . yes
N4 H4 N1 0.88 1.99 2.856(8) 169.4 2_646 yes
C11 H11 O8 1.00 2.51 3.411(9) 149.4 2_656 yes
C14 H14A O7 0.99 2.62 3.471(9) 143.6 2_656 yes
C21 H21B Cl1 0.99 2.89 3.827(9) 158.3 1_455 yes
C33 H33A Cl3 0.99 2.95 3.938(9) 178.1 2_656 yes
C36 H36 O10 1.00 2.50 3.014(9) 111.6 . yes
C44 H44 O2 1.00 2.47 3.412(10) 156.0 . 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
C20 C1 C2 C3 -54.4(11) . . . . ?
C1 C2 C3 C4 53.6(10) . . . . ?
C5 O1 C4 O5 16.4(8) . . . . ?
C5 O1 C4 C3 134.0(7) . . . . ?
C5 O1 C4 C21 -102.7(7) . . . . ?
C2 C3 C4 O5 179.8(7) . . . . ?
C2 C3 C4 O1 65.7(9) . . . . ?
C2 C3 C4 C21 -55.4(9) . . . . ?
O1 C4 O5 C19 -29.9(7) . . . . ?
C3 C4 O5 C19 -147.5(6) . . . . ?
C21 C4 O5 C19 87.2(7) . . . . ?
C4 O1 C5 O2 -118.1(7) . . . . ?
C4 O1 C5 C19 2.4(8) . . . . ?
C6 O2 C5 O1 76.1(7) . . . . ?
C6 O2 C5 C19 -38.9(8) . . . . ?
C5 O2 C6 C7 -166.9(6) . . . . ?
C5 O2 C6 C11 71.9(8) . . . . ?
C8 N1 C7 N2 -0.4(9) . . . . ?
C8 N1 C7 C6 178.2(7) . . . . ?
C22 N2 C7 N1 -0.3(9) . . . . ?
C22 N2 C7 C6 -178.9(7) . . . . ?
O2 C6 C7 N1 165.3(7) . . . . ?
C11 C6 C7 N1 -75.0(9) . . . . ?
O2 C6 C7 N2 -16.2(10) . . . . ?
C11 C6 C7 N2 103.4(8) . . . . ?
C7 N1 C8 C9 179.3(8) . . . . ?
C7 N1 C8 C22 1.0(9) . . . . ?
N1 C8 C9 C10 -177.5(8) . . . . ?
C22 C8 C9 C10 0.7(12) . . . . ?
C8 C9 C10 C24 1.2(13) . . . . ?
C8 C9 C10 Cl1 179.6(6) . . . . ?
C13 O4 C11 C12 -2.7(8) . . . . ?
C13 O4 C11 C6 -122.5(7) . . . . ?
O2 C6 C11 O4 74.4(8) . . . . ?
C7 C6 C11 O4 -45.0(8) . . . . ?
O2 C6 C11 C12 -41.2(9) . . . . ?
C7 C6 C11 C12 -160.6(6) . . . . ?
C13 O3 C12 C19 150.7(6) . . . . ?
C13 O3 C12 C11 30.0(8) . . . . ?
O4 C11 C12 O3 -16.5(7) . . . . ?
C6 C11 C12 O3 101.4(7) . . . . ?
O4 C11 C12 C19 -131.7(7) . . . . ?
C6 C11 C12 C19 -13.9(9) . . . . ?
C12 O3 C13 O4 -32.5(8) . . . . ?
C12 O3 C13 C18 -149.1(6) . . . . ?
C12 O3 C13 C14 86.8(7) . . . . ?
C11 O4 C13 O3 21.5(8) . . . . ?
C11 O4 C13 C18 138.7(7) . . . . ?
C11 O4 C13 C14 -99.7(7) . . . . ?
O3 C13 C14 C15 177.8(7) . . . . ?
O4 C13 C14 C15 -65.0(9) . . . . ?
C18 C13 C14 C15 54.8(9) . . . . ?
C13 C14 C15 C16 -55.3(10) . . . . ?
C14 C15 C16 C17 55.8(10) . . . . ?
C15 C16 C17 C18 -56.5(10) . . . . ?
C16 C17 C18 C13 56.3(10) . . . . ?
O3 C13 C18 C17 -179.9(7) . . . . ?
O4 C13 C18 C17 65.2(9) . . . . ?
C14 C13 C18 C17 -55.1(9) . . . . ?
C4 O5 C19 C12 153.2(6) . . . . ?
C4 O5 C19 C5 31.4(8) . . . . ?
O3 C12 C19 O5 176.0(6) . . . . ?
C11 C12 C19 O5 -70.3(8) . . . . ?
O3 C12 C19 C5 -68.5(8) . . . . ?
C11 C12 C19 C5 45.2(9) . . . . ?
O1 C5 C19 O5 -20.4(8) . . . . ?
O2 C5 C19 O5 98.3(7) . . . . ?
O1 C5 C19 C12 -138.3(7) . . . . ?
O2 C5 C19 C12 -19.6(9) . . . . ?
C2 C1 C20 C21 55.7(10) . . . . ?
O5 C4 C21 C20 -179.4(7) . . . . ?
O1 C4 C21 C20 -65.0(8) . . . . ?
C3 C4 C21 C20 56.7(9) . . . . ?
C1 C20 C21 C4 -55.9(10) . . . . ?
C7 N2 C22 C23 -177.0(9) . . . . ?
C7 N2 C22 C8 0.9(8) . . . . ?
N1 C8 C22 N2 -1.2(9) . . . . ?
C9 C8 C22 N2 -179.7(7) . . . . ?
N1 C8 C22 C23 177.0(7) . . . . ?
C9 C8 C22 C23 -1.5(12) . . . . ?
N2 C22 C23 C24 177.9(8) . . . . ?
C8 C22 C23 C24 0.2(12) . . . . ?
C22 C23 C24 C10 1.8(13) . . . . ?
C22 C23 C24 Cl2 -180.0(6) . . . . ?
C9 C10 C24 C23 -2.6(13) . . . . ?
Cl1 C10 C24 C23 179.0(7) . . . . ?
C9 C10 C24 Cl2 179.2(7) . . . . ?
Cl1 C10 C24 Cl2 0.8(11) . . . . ?
C25 C26 C27 C28 169.8(9) . . . . ?
C26 C27 C28 C29 174.4(10) . . . . ?
C27 C28 C29 C30 176.4(10) . . . . ?
C47 C31 C32 C33 55.7(9) . . . . ?
C31 C32 C33 C34 -53.3(9) . . . . ?
C46 O10 C34 O7 -28.2(8) . . . . ?
C46 O10 C34 C48 -145.4(6) . . . . ?
C46 O10 C34 C33 91.0(7) . . . . ?
C35 O7 C34 O10 11.4(8) . . . . ?
C35 O7 C34 C48 128.1(7) . . . . ?
C35 O7 C34 C33 -108.6(7) . . . . ?
C32 C33 C34 O10 173.9(6) . . . . ?
C32 C33 C34 O7 -69.8(9) . . . . ?
C32 C33 C34 C48 52.2(9) . . . . ?
C36 O8 C35 O7 84.2(7) . . . . ?
C36 O8 C35 C46 -32.8(9) . . . . ?
C34 O7 C35 O8 -115.8(7) . . . . ?
C34 O7 C35 C46 8.4(8) . . . . ?
C35 O8 C36 C37 -166.9(6) . . . . ?
C35 O8 C36 C44 69.9(7) . . . . ?
C42 N3 C37 N4 0.0(8) . . . . ?
C42 N3 C37 C36 -179.3(7) . . . . ?
C38 N4 C37 N3 -0.4(8) . . . . ?
C38 N4 C37 C36 178.9(7) . . . . ?
O8 C36 C37 N3 164.0(6) . . . . ?
C44 C36 C37 N3 -74.4(9) . . . . ?
O8 C36 C37 N4 -15.3(10) . . . . ?
C44 C36 C37 N4 106.3(8) . . . . ?
C37 N4 C38 C39 -179.1(8) . . . . ?
C37 N4 C38 C42 0.5(8) . . . . ?
N4 C38 C39 C40 179.9(8) . . . . ?
C42 C38 C39 C40 0.2(12) . . . . ?
C38 C39 C40 C41 1.4(12) . . . . ?
C38 C39 C40 Cl3 -179.7(6) . . . . ?
C39 C40 C41 C43 -1.6(12) . . . . ?
Cl3 C40 C41 C43 179.5(6) . . . . ?
C39 C40 C41 Cl4 179.2(6) . . . . ?
Cl3 C40 C41 Cl4 0.3(10) . . . . ?
C37 N3 C42 C43 -178.8(8) . . . . ?
C37 N3 C42 C38 0.3(8) . . . . ?
N4 C38 C42 N3 -0.5(8) . . . . ?
C39 C38 C42 N3 179.2(7) . . . . ?
N4 C38 C42 C43 178.7(7) . . . . ?
C39 C38 C42 C43 -1.6(12) . . . . ?
C40 C41 C43 C42 0.2(12) . . . . ?
Cl4 C41 C43 C42 179.4(6) . . . . ?
N3 C42 C43 C41 -179.6(8) . . . . ?
C38 C42 C43 C41 1.3(12) . . . . ?
C49 O12 C44 C36 -140.5(6) . . . . ?
C49 O12 C44 C45 -20.9(8) . . . . ?
O8 C36 C44 O12 66.3(7) . . . . ?
C37 C36 C44 O12 -54.0(8) . . . . ?
O8 C36 C44 C45 -49.2(8) . . . . ?
C37 C36 C44 C45 -169.5(6) . . . . ?
C49 O11 C45 C46 147.9(6) . . . . ?
C49 O11 C45 C44 25.3(7) . . . . ?
O12 C44 C45 O11 -3.1(7) . . . . ?
C36 C44 C45 O11 115.4(7) . . . . ?
O12 C44 C45 C46 -120.9(7) . . . . ?
C36 C44 C45 C46 -2.4(9) . . . . ?
C34 O10 C46 C45 153.9(6) . . . . ?
C34 O10 C46 C35 32.9(8) . . . . ?
O11 C45 C46 O10 167.2(6) . . . . ?
C44 C45 C46 O10 -77.1(8) . . . . ?
O11 C45 C46 C35 -79.3(9) . . . . ?
C44 C45 C46 C35 36.4(10) . . . . ?
O8 C35 C46 O10 95.6(7) . . . . ?
O7 C35 C46 O10 -24.9(8) . . . . ?
O8 C35 C46 C45 -19.8(10) . . . . ?
O7 C35 C46 C45 -140.3(7) . . . . ?
C32 C31 C47 C48 -56.6(9) . . . . ?
O10 C34 C48 C47 -177.0(6) . . . . ?
O7 C34 C48 C47 68.4(9) . . . . ?
C33 C34 C48 C47 -53.8(9) . . . . ?
C31 C47 C48 C34 55.8(9) . . . . ?
C44 O12 C49 O11 37.0(7) . . . . ?
C44 O12 C49 C54 -82.6(7) . . . . ?
C44 O12 C49 C50 151.9(6) . . . . ?
C45 O11 C49 O12 -38.7(7) . . . . ?
C45 O11 C49 C54 82.1(8) . . . . ?
C45 O11 C49 C50 -154.1(7) . . . . ?
O12 C49 C50 C51 177.9(6) . . . . ?
O11 C49 C50 C51 -70.4(8) . . . . ?
C54 C49 C50 C51 52.4(9) . . . . ?
C49 C50 C51 C52 -54.5(9) . . . . ?
C50 C51 C52 C53 57.2(10) . . . . ?
C51 C52 C53 C54 -57.1(10) . . . . ?
C52 C53 C54 C49 54.9(9) . . . . ?
O12 C49 C54 C53 -177.0(7) . . . . ?
O11 C49 C54 C53 67.7(9) . . . . ?
C50 C49 C54 C53 -53.5(10) . . . . ?
C55 C56 C57 C58 -174.2(10) . . . . ?
C56 C57 C58 C59 -177.5(10) . . . . ?
C57 C58 C59 C60 -177.5(11) . . . . ?
