#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025256.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_4025256
loop_
_publ_author_name
'Hai Ma'
'Kun Liu'
'Fa-Guang Zhang'
'Chuan-Le Zhu'
'Jing Nie'
'Jun-An Ma'
_publ_section_title
;
 Chiral Bifunctional Thiourea-Catalyzed Enantioselective Michael Addition
 of Ketones to Nitrodienes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1402
_journal_page_last               1409
_journal_paper_doi               10.1021/jo901991v
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C22.25 H35.50 Cl2.50 N3 O9.25 S'
_chemical_formula_sum            'C22.25 H35.5 Cl2.5 N3 O9.25 S'
_chemical_formula_weight         613.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.452(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.573(10)
_cell_length_b                   8.953(4)
_cell_length_c                   21.212(10)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.9
_cell_volume                     3328(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36984
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         15453
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                12179
_reflns_number_total             15453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901991v_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C22.25 H35.50 Cl2.50 N3 O9.25 S'
_cod_database_code               4025256
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.60246(6) -0.26204(13) 0.21740(5) 0.0430(3) Uani 1 1 d . . .
S2 S 0.21916(5) 1.10249(11) 0.65874(5) 0.0355(2) Uani 1 1 d . . .
N1 N 0.55349(19) -0.4315(4) 0.00751(17) 0.0375(7) Uani 1 1 d D . .
H1C H 0.5609 -0.5021 0.0479 0.056 Uiso 1 1 d RD . .
H1D H 0.5208 -0.3745 0.0150 0.056 Uiso 1 1 d RD . .
N2 N 0.59136(19) -0.1637(4) 0.09534(16) 0.0356(7) Uani 1 1 d D . .
H2C H 0.5620 -0.0990 0.0570 0.053 Uiso 1 1 d RD . .
N3 N 0.51632(18) -0.0419(4) 0.13353(15) 0.0323(7) Uani 1 1 d D . .
H3C H 0.4908 0.0045 0.0900 0.048 Uiso 1 1 d RD . .
N4 N -0.01673(18) 1.2538(4) 0.53827(17) 0.0362(7) Uani 1 1 d D . .
H4C H 0.0196 1.3415 0.5607 0.054 Uiso 1 1 d RD . .
H4D H 0.0009 1.2106 0.5086 0.054 Uiso 1 1 d RD . .
N5 N 0.07758(17) 0.9956(4) 0.60271(17) 0.0326(7) Uani 1 1 d D . .
H5C H 0.0423 0.9343 0.5714 0.049 Uiso 1 1 d RD . .
N6 N 0.15702(16) 0.8770(3) 0.56860(16) 0.0286(6) Uani 1 1 d D . .
H6C H 0.1057 0.8243 0.5319 0.043 Uiso 1 1 d RD . .
O1 O 0.41276(14) -0.0564(3) 0.15886(13) 0.0320(5) Uani 1 1 d . . .
O2 O 0.24975(17) -0.0269(4) 0.12408(15) 0.0464(7) Uani 1 1 d . . .
O3 O 0.1742(3) -0.0303(7) 0.1776(3) 0.0985(15) Uani 1 1 d U . .
O4 O 0.35385(16) 0.1655(3) 0.26920(14) 0.0376(6) Uani 1 1 d . . .
O5 O 0.2589(2) 0.3183(5) 0.1977(2) 0.0626(10) Uani 1 1 d . . .
O6 O 0.44322(16) 0.3715(3) 0.23374(13) 0.0343(6) Uani 1 1 d . . .
O7 O 0.5226(2) 0.4030(4) 0.34890(16) 0.0588(10) Uani 1 1 d . . .
O8 O 0.56329(14) 0.2250(3) 0.21455(12) 0.0308(5) Uani 1 1 d . . .
O9 O 0.53805(17) 0.3228(4) 0.10839(15) 0.0439(7) Uani 1 1 d . . .
O10 O 0.23179(13) 0.8846(3) 0.50883(13) 0.0292(5) Uani 1 1 d . . .
O11 O 0.25768(15) 0.8378(3) 0.38518(14) 0.0358(6) Uani 1 1 d . . .
O12 O 0.35754(18) 0.8047(4) 0.36080(18) 0.0523(8) Uani 1 1 d . . .
O13 O 0.39592(14) 0.6739(3) 0.52322(14) 0.0332(5) Uani 1 1 d . . .
O14 O 0.36215(19) 0.4793(4) 0.44858(19) 0.0548(9) Uani 1 1 d . . .
O15 O 0.31007(13) 0.4608(3) 0.57170(13) 0.0299(5) Uani 1 1 d . . .
O16 O 0.43720(15) 0.4413(3) 0.64046(14) 0.0351(6) Uani 1 1 d . . .
O17 O 0.23437(14) 0.6122(3) 0.63690(12) 0.0299(5) Uani 1 1 d . . .
O18 O 0.11984(16) 0.5029(3) 0.57415(15) 0.0414(7) Uani 1 1 d . . .
C1 C 0.6234(2) -0.3433(5) 0.02594(19) 0.0341(8) Uani 1 1 d . . .
H1 H 0.6118 -0.2661 -0.0116 0.041 Uiso 1 1 calc R . .
C2 C 0.6864(2) -0.4432(5) 0.0259(2) 0.0433(10) Uani 1 1 d . . .
H2A H 0.6964 -0.5249 0.0604 0.052 Uiso 1 1 calc R . .
H2B H 0.6688 -0.4891 -0.0213 0.052 Uiso 1 1 calc R . .
C3 C 0.7601(3) -0.3592(7) 0.0441(3) 0.0579(13) Uani 1 1 d . . .
H3A H 0.7519 -0.2858 0.0065 0.069 Uiso 1 1 calc R . .
H3B H 0.7998 -0.4304 0.0464 0.069 Uiso 1 1 calc R . .
C4 C 0.7875(3) -0.2784(7) 0.1140(3) 0.0628(14) Uani 1 1 d . . .
H4A H 0.8334 -0.2187 0.1227 0.075 Uiso 1 1 calc R . .
H4B H 0.8015 -0.3522 0.1525 0.075 Uiso 1 1 calc R . .
C5 C 0.7241(2) -0.1749(6) 0.1131(3) 0.0495(11) Uani 1 1 d . . .
H5A H 0.7419 -0.1257 0.1596 0.059 Uiso 1 1 calc R . .
H5B H 0.7134 -0.0961 0.0772 0.059 Uiso 1 1 calc R . .
C6 C 0.6513(2) -0.2611(5) 0.09688(19) 0.0348(8) Uani 1 1 d . . .
H6 H 0.6626 -0.3373 0.1347 0.042 Uiso 1 1 calc R . .
C7 C 0.5689(2) -0.1534(4) 0.14620(18) 0.0303(7) Uani 1 1 d . . .
C8 C 0.4888(2) -0.0011(4) 0.18285(19) 0.0294(7) Uani 1 1 d . . .
H8 H 0.5226 -0.0438 0.2302 0.035 Uiso 1 1 calc R . .
C9 C 0.3835(2) -0.0279(4) 0.20780(19) 0.0328(8) Uani 1 1 d . . .
H9 H 0.4194 -0.0703 0.2545 0.039 Uiso 1 1 calc R . .
C10 C 0.3076(2) -0.1042(5) 0.1831(2) 0.0410(9) Uani 1 1 d . . .
H10A H 0.3117 -0.2083 0.1694 0.049 Uiso 1 1 calc R . .
H10B H 0.2928 -0.1075 0.2221 0.049 Uiso 1 1 calc R . .
C11 C 0.1827(3) -0.0009(7) 0.1257(3) 0.0641(15) Uani 1 1 d . . .
C12 C 0.1276(3) 0.0818(11) 0.0616(4) 0.090(2) Uani 1 1 d . . .
H12A H 0.0877 0.1271 0.0713 0.135 Uiso 1 1 calc R . .
H12B H 0.1044 0.0121 0.0220 0.135 Uiso 1 1 calc R . .
H12C H 0.1548 0.1602 0.0497 0.135 Uiso 1 1 calc R . .
C13 C 0.3782(2) 0.1413(4) 0.21532(19) 0.0306(7) Uani 1 1 d . . .
H13 H 0.3406 0.1856 0.1697 0.037 Uiso 1 1 calc R . .
C14 C 0.2914(3) 0.2542(5) 0.2527(3) 0.0450(10) Uani 1 1 d . . .
C15 C 0.2684(3) 0.2535(6) 0.3109(3) 0.0577(13) Uani 1 1 d . . .
H15A H 0.2264 0.3242 0.3000 0.086 Uiso 1 1 calc R . .
H15B H 0.3119 0.2829 0.3550 0.086 Uiso 1 1 calc R . .
H15C H 0.2516 0.1530 0.3159 0.086 Uiso 1 1 calc R . .
C16 C 0.4550(2) 0.2124(4) 0.23836(19) 0.0281(7) Uani 1 1 d . . .
H16 H 0.4907 0.1818 0.2875 0.034 Uiso 1 1 calc R . .
C17 C 0.4771(2) 0.4541(5) 0.2939(2) 0.0372(8) Uani 1 1 d . . .
C18 C 0.4493(2) 0.6095(5) 0.2797(2) 0.0394(9) Uani 1 1 d . . .
H18A H 0.4454 0.6499 0.3209 0.059 Uiso 1 1 calc R . .
H18B H 0.3990 0.6118 0.2389 0.059 Uiso 1 1 calc R . .
H18C H 0.4851 0.6702 0.2698 0.059 Uiso 1 1 calc R . .
C19 C 0.4860(2) 0.1693(4) 0.18752(18) 0.0289(7) Uani 1 1 d . . .
H19 H 0.4537 0.2127 0.1400 0.035 Uiso 1 1 calc R . .
C20 C 0.5836(2) 0.2940(4) 0.16896(19) 0.0332(8) Uani 1 1 d . . .
C21 C 0.6651(2) 0.3322(6) 0.2024(2) 0.0430(9) Uani 1 1 d . . .
H21A H 0.6829 0.3428 0.1661 0.064 Uiso 1 1 calc R . .
H21B H 0.6940 0.2527 0.2352 0.064 Uiso 1 1 calc R . .
H21C H 0.6728 0.4265 0.2281 0.064 Uiso 1 1 calc R . .
C22 C -0.0226(2) 1.1672(5) 0.5940(2) 0.0344(8) Uani 1 1 d . . .
H22 H -0.0609 1.0860 0.5715 0.041 Uiso 1 1 calc R . .
C23 C -0.0514(2) 1.2673(5) 0.6359(2) 0.0409(9) Uani 1 1 d . . .
H23A H -0.0166 1.3536 0.6551 0.049 Uiso 1 1 calc R . .
H23B H -0.1026 1.3063 0.6040 0.049 Uiso 1 1 calc R . .
C24 C -0.0557(3) 1.1841(6) 0.6951(2) 0.0500(11) Uani 1 1 d . . .
H24A H -0.0939 1.1030 0.6757 0.060 Uiso 1 1 calc R . .
H24B H -0.0727 1.2527 0.7219 0.060 Uiso 1 1 calc R . .
C25 C 0.0208(3) 1.1181(8) 0.7440(2) 0.0590(14) Uani 1 1 d . . .
H25A H 0.0163 1.0621 0.7822 0.071 Uiso 1 1 calc R . .
H25B H 0.0585 1.1993 0.7656 0.071 Uiso 1 1 calc R . .
C26 C 0.0482(3) 1.0134(6) 0.7029(2) 0.0475(11) Uani 1 1 d . . .
H26A H 0.0991 0.9731 0.7349 0.057 Uiso 1 1 calc R . .
H26B H 0.0124 0.9283 0.6843 0.057 Uiso 1 1 calc R . .
C27 C 0.05292(19) 1.0950(5) 0.64274(19) 0.0315(7) Uani 1 1 d . . .
H27 H 0.0919 1.1760 0.6631 0.038 Uiso 1 1 calc R . .
C28 C 0.1486(2) 0.9875(4) 0.60745(18) 0.0282(7) Uani 1 1 d . . .
C29 C 0.22825(19) 0.8328(4) 0.57148(19) 0.0274(7) Uani 1 1 d . . .
H29 H 0.2708 0.8783 0.6138 0.033 Uiso 1 1 calc R . .
C30 C 0.30432(19) 0.8564(4) 0.51065(19) 0.0296(7) Uani 1 1 d . . .
H30 H 0.3447 0.9059 0.5532 0.035 Uiso 1 1 calc R . .
C31 C 0.3040(2) 0.9254(5) 0.4462(2) 0.0350(8) Uani 1 1 d . . .
H31A H 0.2837 1.0284 0.4403 0.042 Uiso 1 1 calc R . .
H31B H 0.3569 0.9307 0.4516 0.042 Uiso 1 1 calc R . .
C32 C 0.2930(2) 0.7783(5) 0.3487(2) 0.0396(9) Uani 1 1 d . . .
C33 C 0.2387(3) 0.6776(6) 0.2912(2) 0.0472(10) Uani 1 1 d . . .
H33A H 0.2020 0.7385 0.2526 0.071 Uiso 1 1 calc R . .
H33B H 0.2114 0.6139 0.3100 0.071 Uiso 1 1 calc R . .
H33C H 0.2676 0.6149 0.2735 0.071 Uiso 1 1 calc R . .
C34 C 0.31962(18) 0.6899(4) 0.51549(19) 0.0276(7) Uani 1 1 d . . .
H34 H 0.2831 0.6406 0.4708 0.033 Uiso 1 1 calc R . .
C35 C 0.4104(2) 0.5629(5) 0.4878(2) 0.0402(9) Uani 1 1 d . . .
C36 C 0.4928(3) 0.5620(6) 0.5035(3) 0.0520(12) Uani 1 1 d . . .
H36A H 0.5235 0.5257 0.5516 0.078 Uiso 1 1 calc R . .
H36B H 0.5089 0.6635 0.4991 0.078 Uiso 1 1 calc R . .
H36C H 0.5002 0.4961 0.4701 0.078 Uiso 1 1 calc R . .
C37 C 0.31224(19) 0.6201(4) 0.57719(19) 0.0287(7) Uani 1 1 d . . .
H37 H 0.3553 0.6525 0.6226 0.034 Uiso 1 1 calc R . .
C38 C 0.3770(2) 0.3832(4) 0.60440(19) 0.0302(7) Uani 1 1 d . . .
C39 C 0.3623(2) 0.2227(4) 0.5870(2) 0.0389(9) Uani 1 1 d . . .
H39A H 0.4102 0.1670 0.6102 0.058 Uiso 1 1 calc R . .
H39B H 0.3411 0.2095 0.5359 0.058 Uiso 1 1 calc R . .
H39C H 0.3258 0.1854 0.6033 0.058 Uiso 1 1 calc R . .
C40 C 0.23692(19) 0.6655(4) 0.57442(18) 0.0268(7) Uani 1 1 d . . .
H40 H 0.1943 0.6199 0.5321 0.032 Uiso 1 1 calc R . .
C41 C 0.1731(2) 0.5336(4) 0.6300(2) 0.0335(8) Uani 1 1 d . . .
C42 C 0.1804(3) 0.4901(6) 0.7003(2) 0.0488(11) Uani 1 1 d . . .
H42A H 0.1295 0.4785 0.6979 0.073 Uiso 1 1 calc R . .
H42B H 0.2084 0.5678 0.7347 0.073 Uiso 1 1 calc R . .
H42C H 0.2082 0.3954 0.7148 0.073 Uiso 1 1 calc R . .
C43 C 0.3961(3) 0.6046(6) 0.0851(2) 0.0465(10) Uani 1 1 d . . .
H43A H 0.4097 0.6916 0.1173 0.056 Uiso 1 1 calc R . .
H43B H 0.4390 0.5329 0.1042 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.38218(7) 0.66416(15) 0.00125(6) 0.0532(3) Uani 1 1 d . . .
Cl2 Cl 0.31344(8) 0.51915(16) 0.08172(7) 0.0602(3) Uani 1 1 d . . .
C44 C 0.1441(3) 0.2234(6) 0.4684(2) 0.0461(10) Uani 1 1 d . . .
H44A H 0.1471 0.2897 0.5069 0.055 Uiso 1 1 calc R . .
H44B H 0.1763 0.1347 0.4900 0.055 Uiso 1 1 calc R . .
Cl3 Cl 0.17937(7) 0.31778(16) 0.41726(6) 0.0541(3) Uani 1 1 d . . .
Cl4 Cl 0.04866(7) 0.16583(15) 0.41841(7) 0.0541(3) Uani 1 1 d . . .
C45 C 0.1176(17) 0.571(4) 0.1004(11) 0.065(6) Uani 0.17 1 d PDU A 1
H45A H 0.1099 0.6770 0.1012 0.078 Uiso 0.17 1 d PR A 1
H45B H 0.1701 0.5500 0.1315 0.078 Uiso 0.17 1 d PR A 1
Cl5 Cl 0.0979(8) 0.5129(19) 0.0141(7) 0.088(4) Uani 0.17 1 d PDU A 1
Cl6 Cl 0.0587(6) 0.4749(17) 0.1299(5) 0.091(3) Uani 0.17 1 d PDU A 1
C45' C 0.1265(10) 0.542(4) 0.0967(12) 0.064(6) Uani 0.17 1 d PDU B 2
H45C H 0.1669 0.6075 0.1001 0.077 Uiso 0.17 1 d PR B 2
H45D H 0.1482 0.4674 0.1327 0.077 Uiso 0.17 1 d PR B 2
Cl5' Cl 0.0863(8) 0.4524(11) 0.0138(6) 0.063(3) Uani 0.17 1 d PDU B 2
Cl6' Cl 0.0584(5) 0.6435(12) 0.1119(4) 0.073(2) Uani 0.17 1 d PDU B 2
C46 C 0.0543(8) 0.0971(16) 0.2381(9) 0.031(4) Uani 0.17 1 d PDU C 3
H46A H 0.0754 0.1018 0.2900 0.037 Uiso 0.17 1 calc PR C 3
H46B H 0.0868 0.0295 0.2262 0.037 Uiso 0.17 1 calc PR C 3
Cl7 Cl 0.0546(5) 0.2764(10) 0.2046(6) 0.076(2) Uani 0.17 1 d PDU C 3
Cl8 Cl -0.0397(8) 0.0267(18) 0.2020(9) 0.135(5) Uani 0.17 1 d PDU C 3
O19 O 0.8308(6) 0.2345(14) 0.1432(5) 0.101(3) Uani 0.50 1 d PU . .
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'
S S 0.1246 0.1234 '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
C1 N1 H1C 109.9 . . ?
C1 N1 H1D 107.7 . . ?
H1C N1 H1D 92.8 . . ?
C7 N2 C6 125.2(3) . . ?
C7 N2 H2C 110.8 . . ?
C6 N2 H2C 124.0 . . ?
C7 N3 C8 122.7(3) . . ?
C7 N3 H3C 122.9 . . ?
C8 N3 H3C 113.9 . . ?
C22 N4 H4C 108.7 . . ?
C22 N4 H4D 121.1 . . ?
H4C N4 H4D 104.1 . . ?
C28 N5 C27 126.0(3) . . ?
C28 N5 H5C 116.6 . . ?
C27 N5 H5C 117.4 . . ?
C28 N6 C29 124.3(3) . . ?
C28 N6 H6C 116.2 . . ?
C29 N6 H6C 119.5 . . ?
C9 O1 C8 112.0(3) . . ?
C11 O2 C10 117.3(4) . . ?
C14 O4 C13 117.4(3) . . ?
C17 O6 C16 118.5(3) . . ?
C20 O8 C19 117.6(3) . . ?
C30 O10 C29 112.0(3) . . ?
C32 O11 C31 116.8(3) . . ?
C35 O13 C34 118.4(3) . . ?
C38 O15 C37 118.6(3) . . ?
C41 O17 C40 118.2(3) . . ?
N1 C1 C2 110.0(3) . . ?
N1 C1 C6 113.4(3) . . ?
C2 C1 C6 110.3(3) . . ?
N1 C1 H1 107.7 . . ?
C2 C1 H1 107.6 . . ?
C6 C1 H1 107.7 . . ?
C3 C2 C1 112.7(4) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 111.5(4) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 110.1(4) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 111.5(4) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 111.6(4) . . ?
N2 C6 C1 109.5(3) . . ?
C5 C6 C1 110.6(3) . . ?
N2 C6 H6 108.3 . . ?
C5 C6 H6 108.3 . . ?
C1 C6 H6 108.3 . . ?
N2 C7 N3 112.3(3) . . ?
N2 C7 S1 123.5(3) . . ?
N3 C7 S1 124.1(3) . . ?
N3 C8 O1 108.9(3) . . ?
N3 C8 C19 109.9(3) . . ?
O1 C8 C19 107.8(3) . . ?
N3 C8 H8 110.1 . . ?
O1 C8 H8 110.1 . . ?
C19 C8 H8 110.1 . . ?
O1 C9 C10 108.9(3) . . ?
O1 C9 C13 108.8(3) . . ?
C10 C9 C13 112.6(3) . . ?
O1 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C13 C9 H9 108.8 . . ?
O2 C10 C9 111.0(3) . . ?
O2 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O3 C11 O2 120.9(5) . . ?
O3 C11 C12 126.5(6) . . ?
O2 C11 C12 112.2(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C16 108.4(3) . . ?
O4 C13 C9 107.0(3) . . ?
C16 C13 C9 110.5(3) . . ?
O4 C13 H13 110.3 . . ?
C16 C13 H13 110.3 . . ?
C9 C13 H13 110.3 . . ?
O5 C14 O4 123.7(4) . . ?
O5 C14 C15 125.6(4) . . ?
O4 C14 C15 110.6(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 C13 106.9(3) . . ?
O6 C16 C19 108.0(3) . . ?
C13 C16 C19 108.9(3) . . ?
O6 C16 H16 111.0 . . ?
C13 C16 H16 111.0 . . ?
C19 C16 H16 111.0 . . ?
O7 C17 O6 122.9(4) . . ?
O7 C17 C18 127.2(4) . . ?
O6 C17 C18 109.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 C16 108.2(3) . . ?
O8 C19 C8 107.9(3) . . ?
C16 C19 C8 109.8(3) . . ?
O8 C19 H19 110.3 . . ?
C16 C19 H19 110.3 . . ?
C8 C19 H19 110.3 . . ?
O9 C20 O8 122.8(4) . . ?
O9 C20 C21 125.8(4) . . ?
O8 C20 C21 111.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C27 111.9(3) . . ?
N4 C22 C23 109.9(3) . . ?
C27 C22 C23 110.6(3) . . ?
N4 C22 H22 108.1 . . ?
C27 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C23 C22 111.6(4) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.2(4) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 109.9(4) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C25 110.7(4) . . ?
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 . . ?
N5 C27 C26 111.0(4) . . ?
N5 C27 C22 109.8(3) . . ?
C26 C27 C22 111.9(3) . . ?
N5 C27 H27 108.0 . . ?
C26 C27 H27 108.0 . . ?
C22 C27 H27 108.0 . . ?
N6 C28 N5 113.3(3) . . ?
N6 C28 S2 124.1(3) . . ?
N5 C28 S2 122.6(3) . . ?
N6 C29 O10 108.7(3) . . ?
N6 C29 C40 111.6(3) . . ?
O10 C29 C40 108.0(3) . . ?
N6 C29 H29 109.5 . . ?
O10 C29 H29 109.5 . . ?
C40 C29 H29 109.5 . . ?
O10 C30 C31 107.7(3) . . ?
O10 C30 C34 109.9(3) . . ?
C31 C30 C34 112.8(3) . . ?
O10 C30 H30 108.8 . . ?
C31 C30 H30 108.8 . . ?
C34 C30 H30 108.8 . . ?
O11 C31 C30 110.0(3) . . ?
O11 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O11 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O12 C32 O11 123.9(4) . . ?
O12 C32 C33 126.0(4) . . ?
O11 C32 C33 110.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 C37 110.8(3) . . ?
O13 C34 C30 105.7(3) . . ?
C37 C34 C30 111.9(3) . . ?
O13 C34 H34 109.5 . . ?
C37 C34 H34 109.5 . . ?
C30 C34 H34 109.5 . . ?
O14 C35 O13 123.2(4) . . ?
O14 C35 C36 126.0(4) . . ?
O13 C35 C36 110.7(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 C40 105.8(3) . . ?
O15 C37 C34 110.6(3) . . ?
C40 C37 C34 108.9(3) . . ?
O15 C37 H37 110.5 . . ?
C40 C37 H37 110.5 . . ?
C34 C37 H37 110.5 . . ?
O16 C38 O15 123.3(3) . . ?
O16 C38 C39 127.3(3) . . ?
O15 C38 C39 109.4(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O17 C40 C37 108.2(3) . . ?
O17 C40 C29 108.7(3) . . ?
C37 C40 C29 111.1(3) . . ?
O17 C40 H40 109.6 . . ?
C37 C40 H40 109.6 . . ?
C29 C40 H40 109.6 . . ?
O18 C41 O17 124.3(3) . . ?
O18 C41 C42 125.4(4) . . ?
O17 C41 C42 110.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl2 111.4(2) . . ?
Cl1 C43 H43A 109.4 . . ?
Cl2 C43 H43A 109.4 . . ?
Cl1 C43 H43B 109.4 . . ?
Cl2 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
Cl3 C44 Cl4 112.0(2) . . ?
Cl3 C44 H44A 109.2 . . ?
Cl4 C44 H44A 109.2 . . ?
Cl3 C44 H44B 109.2 . . ?
Cl4 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
Cl6 C45 Cl5 110.3(8) . . ?
Cl6 C45 H45A 110.0 . . ?
Cl5 C45 H45A 110.2 . . ?
Cl6 C45 H45B 109.1 . . ?
Cl5 C45 H45B 108.9 . . ?
H45A C45 H45B 108.2 . . ?
Cl6 C45 H45C 158.0 . . ?
Cl5 C45 H45C 81.8 . . ?
H45A C45 H45C 81.0 . . ?
H45B C45 H45C 48.9 . . ?
Cl6 C45 H45D 69.1 . . ?
Cl5 C45 H45D 101.1 . . ?
H45A C45 H45D 146.0 . . ?
H45B C45 H45D 47.0 . . ?
H45C C45 H45D 91.0 . . ?
C45 Cl6 H45D 38.5 . . ?
Cl6' C45' Cl5' 112.3(8) . . ?
Cl6' C45' H45A 41.6 . . ?
Cl5' C45' H45A 119.6 . . ?
Cl6' C45' H45B 110.5 . . ?
Cl5' C45' H45B 137.2 . . ?
H45A C45' H45B 92.8 . . ?
Cl6' C45' H45C 109.8 . . ?
Cl5' C45' H45C 109.7 . . ?
H45A C45' H45C 69.1 . . ?
H45B C45' H45C 53.7 . . ?
Cl6' C45' H45D 108.5 . . ?
Cl5' C45' H45D 108.5 . . ?
H45A C45' H45D 130.0 . . ?
H45B C45' H45D 56.5 . . ?
H45C C45' H45D 107.9 . . ?
C45' Cl6' H45A 46.0 . . ?
Cl7 C46 Cl8 110.0(8) . . ?
Cl7 C46 H46A 109.7 . . ?
Cl8 C46 H46A 109.7 . . ?
Cl7 C46 H46B 109.7 . . ?
Cl8 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
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
S1 C7 1.666(4) . ?
S2 C28 1.676(4) . ?
N1 C1 1.475(5) . ?
N1 H1C 1.0222 . ?
N1 H1D 0.8862 . ?
N2 C7 1.337(5) . ?
N2 C6 1.451(5) . ?
N2 H2C 0.9542 . ?
N3 C7 1.372(5) . ?
N3 C8 1.421(5) . ?
N3 H3C 0.9301 . ?
N4 C22 1.461(5) . ?
N4 H4C 1.0239 . ?
N4 H4D 0.9268 . ?
N5 C28 1.351(4) . ?
N5 C27 1.453(5) . ?
N5 H5C 0.8999 . ?
N6 C28 1.344(5) . ?
N6 C29 1.424(4) . ?
N6 H6C 1.0676 . ?
O1 C9 1.415(5) . ?
O1 C8 1.430(4) . ?
O2 C11 1.348(6) . ?
O2 C10 1.437(5) . ?
O3 C11 1.214(7) . ?
O4 C14 1.366(5) . ?
O4 C13 1.438(4) . ?
O5 C14 1.197(6) . ?
O6 C17 1.364(5) . ?
O6 C16 1.440(4) . ?
O7 C17 1.199(5) . ?
O8 C20 1.348(4) . ?
O8 C19 1.446(4) . ?
O9 C20 1.221(5) . ?
O10 C30 1.425(4) . ?
O10 C29 1.438(4) . ?
O11 C32 1.356(5) . ?
O11 C31 1.438(5) . ?
O12 C32 1.195(5) . ?
O13 C35 1.350(5) . ?
O13 C34 1.435(4) . ?
O14 C35 1.202(5) . ?
O15 C38 1.367(4) . ?
O15 C37 1.430(4) . ?
O16 C38 1.201(4) . ?
O17 C41 1.341(5) . ?
O17 C40 1.430(4) . ?
O18 C41 1.211(5) . ?
C1 C2 1.524(6) . ?
C1 C6 1.540(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.516(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.541(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C8 C19 1.531(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.502(6) . ?
C9 C13 1.532(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.501(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.498(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.490(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.505(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.475(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C20 C21 1.469(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.520(5) . ?
C22 C23 1.536(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.494(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.512(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.530(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C29 C40 1.506(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.497(5) . ?
C30 C34 1.515(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.514(5) . ?
C34 H34 1.0000 . ?
C35 C36 1.494(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.505(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.479(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C41 C42 1.485(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Cl1 1.759(5) . ?
C43 Cl2 1.761(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 Cl3 1.742(5) . ?
C44 Cl4 1.764(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 Cl6 1.764(10) . ?
C45 Cl5 1.772(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9599 . ?
C45 H45C 1.0201 . ?
C45 H45D 1.1518 . ?
Cl6 H45D 1.7284 . ?
C45' Cl6' 1.757(10) . ?
C45' Cl5' 1.767(10) . ?
C45' H45A 1.2646 . ?
C45' H45B 0.8455 . ?
C45' H45C 0.9601 . ?
C45' H45D 0.9600 . ?
Cl6' H45A 1.1674 . ?
C46 Cl7 1.757(10) . ?
C46 Cl8 1.764(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
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
N1 C1 C2 C3 179.7(4) . . . . ?
C6 C1 C2 C3 -54.5(5) . . . . ?
C1 C2 C3 C4 55.3(6) . . . . ?
C2 C3 C4 C5 -55.1(6) . . . . ?
C3 C4 C5 C6 56.9(6) . . . . ?
C7 N2 C6 C5 -103.8(5) . . . . ?
C7 N2 C6 C1 133.3(4) . . . . ?
C4 C5 C6 N2 -179.4(4) . . . . ?
C4 C5 C6 C1 -57.2(5) . . . . ?
N1 C1 C6 N2 -57.6(4) . . . . ?
C2 C1 C6 N2 178.6(3) . . . . ?
N1 C1 C6 C5 179.0(3) . . . . ?
C2 C1 C6 C5 55.2(5) . . . . ?
C6 N2 C7 N3 174.1(4) . . . . ?
C6 N2 C7 S1 -5.0(6) . . . . ?
C8 N3 C7 N2 -174.6(3) . . . . ?
C8 N3 C7 S1 4.5(5) . . . . ?
C7 N3 C8 O1 -105.6(4) . . . . ?
C7 N3 C8 C19 136.5(4) . . . . ?
C9 O1 C8 N3 176.2(3) . . . . ?
C9 O1 C8 C19 -64.6(4) . . . . ?
C8 O1 C9 C10 -173.5(3) . . . . ?
C8 O1 C9 C13 63.4(4) . . . . ?
C11 O2 C10 C9 -133.5(5) . . . . ?
O1 C9 C10 O2 -73.6(4) . . . . ?
C13 C9 C10 O2 47.1(4) . . . . ?
C10 O2 C11 O3 6.2(9) . . . . ?
C10 O2 C11 C12 179.4(5) . . . . ?
C14 O4 C13 C16 114.1(4) . . . . ?
C14 O4 C13 C9 -126.7(4) . . . . ?
O1 C9 C13 O4 -175.7(3) . . . . ?
C10 C9 C13 O4 63.5(4) . . . . ?
O1 C9 C13 C16 -57.8(4) . . . . ?
C10 C9 C13 C16 -178.6(3) . . . . ?
C13 O4 C14 O5 -4.1(7) . . . . ?
C13 O4 C14 C15 173.4(4) . . . . ?
C17 O6 C16 C13 118.0(3) . . . . ?
C17 O6 C16 C19 -125.0(4) . . . . ?
O4 C13 C16 O6 -71.6(3) . . . . ?
C9 C13 C16 O6 171.4(3) . . . . ?
O4 C13 C16 C19 172.0(3) . . . . ?
C9 C13 C16 C19 55.0(4) . . . . ?
C16 O6 C17 O7 8.4(6) . . . . ?
C16 O6 C17 C18 -172.0(3) . . . . ?
C20 O8 C19 C16 -134.9(3) . . . . ?
C20 O8 C19 C8 106.4(3) . . . . ?
O6 C16 C19 O8 70.4(3) . . . . ?
C13 C16 C19 O8 -173.9(3) . . . . ?
O6 C16 C19 C8 -172.0(3) . . . . ?
C13 C16 C19 C8 -56.3(4) . . . . ?
N3 C8 C19 O8 -63.7(4) . . . . ?
O1 C8 C19 O8 177.7(2) . . . . ?
N3 C8 C19 C16 178.5(3) . . . . ?
O1 C8 C19 C16 59.9(4) . . . . ?
C19 O8 C20 O9 6.8(5) . . . . ?
C19 O8 C20 C21 -174.9(3) . . . . ?
N4 C22 C23 C24 -178.1(3) . . . . ?
C27 C22 C23 C24 -54.1(5) . . . . ?
C22 C23 C24 C25 57.1(5) . . . . ?
C23 C24 C25 C26 -58.3(6) . . . . ?
C24 C25 C26 C27 57.4(6) . . . . ?
C28 N5 C27 C26 -101.4(4) . . . . ?
C28 N5 C27 C22 134.3(4) . . . . ?
C25 C26 C27 N5 -179.0(3) . . . . ?
C25 C26 C27 C22 -55.9(5) . . . . ?
N4 C22 C27 N5 -59.7(4) . . . . ?
C23 C22 C27 N5 177.4(3) . . . . ?
N4 C22 C27 C26 176.5(4) . . . . ?
C23 C22 C27 C26 53.6(5) . . . . ?
C29 N6 C28 N5 -171.5(3) . . . . ?
C29 N6 C28 S2 6.9(5) . . . . ?
C27 N5 C28 N6 174.8(3) . . . . ?
C27 N5 C28 S2 -3.7(5) . . . . ?
C28 N6 C29 O10 -106.2(4) . . . . ?
C28 N6 C29 C40 134.9(4) . . . . ?
C30 O10 C29 N6 174.7(3) . . . . ?
C30 O10 C29 C40 -64.1(3) . . . . ?
C29 O10 C30 C31 -175.4(3) . . . . ?
C29 O10 C30 C34 61.3(4) . . . . ?
C32 O11 C31 C30 -119.2(4) . . . . ?
O10 C30 C31 O11 -73.6(4) . . . . ?
C34 C30 C31 O11 47.8(4) . . . . ?
C31 O11 C32 O12 -6.5(6) . . . . ?
C31 O11 C32 C33 174.2(3) . . . . ?
C35 O13 C34 C37 99.3(4) . . . . ?
C35 O13 C34 C30 -139.3(3) . . . . ?
O10 C30 C34 O13 -175.1(3) . . . . ?
C31 C30 C34 O13 64.7(4) . . . . ?
O10 C30 C34 C37 -54.4(4) . . . . ?
C31 C30 C34 C37 -174.6(3) . . . . ?
C34 O13 C35 O14 2.1(6) . . . . ?
C34 O13 C35 C36 -178.8(4) . . . . ?
C38 O15 C37 C40 -149.3(3) . . . . ?
C38 O15 C37 C34 92.9(4) . . . . ?
O13 C34 C37 O15 -75.2(3) . . . . ?
C30 C34 C37 O15 167.2(3) . . . . ?
O13 C34 C37 C40 168.9(3) . . . . ?
C30 C34 C37 C40 51.2(4) . . . . ?
C37 O15 C38 O16 3.7(5) . . . . ?
C37 O15 C38 C39 -175.3(3) . . . . ?
C41 O17 C40 C37 -129.1(3) . . . . ?
C41 O17 C40 C29 110.2(3) . . . . ?
O15 C37 C40 O17 67.2(3) . . . . ?
C34 C37 C40 O17 -173.8(3) . . . . ?
O15 C37 C40 C29 -173.6(3) . . . . ?
C34 C37 C40 C29 -54.6(4) . . . . ?
N6 C29 C40 O17 -61.3(4) . . . . ?
O10 C29 C40 O17 179.4(2) . . . . ?
N6 C29 C40 C37 179.8(3) . . . . ?
O10 C29 C40 C37 60.5(4) . . . . ?
C40 O17 C41 O18 0.9(6) . . . . ?
C40 O17 C41 C42 -179.2(3) . . . . ?
