#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:25:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180298 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/12/7151227.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_7151227
loop_
_publ_author_name
'Srimurugan, Sankareswaran'
'Viswanathan, Balasubramanian'
'Varadarajan, Thirukallam Kanthadai'
'Varghese, Babu'
_publ_section_title
;
 Synthesis and crystal structure of [2 + 2] calixsalens.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3044
_journal_page_last               3047
_journal_paper_doi               10.1039/b604003a
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety
'(C40 H40 N4 O8 S2), 1.33(C H2 Cl2), 0.66(C2 H6 O), (H2 O)'
_chemical_formula_sum            'C42.67 H48.67 Cl2.67 N4 O9.67 S2'
_chemical_formula_weight         930.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 90.42(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   27.55(2)
_cell_length_b                   10.928(8)
_cell_length_c                   23.154(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     6971(8)
_computing_cell_refinement       'cad4 system software'
_computing_data_collection       'cad4 system software'
_computing_data_reduction        'XCAD4 (WINGX)'
_computing_molecular_graphics    'ORTEP32 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'XCAD4 (WINGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'cad4 diffractometer'
_diffrn_measurement_method       'omega twotheta'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1808P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2484
_reflns_number_gt                3413
_reflns_number_total             6480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604003a.txt
_cod_data_source_block           muru
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7151227
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
C1 C 0.3893(3) 0.8552(10) 0.2268(5) 0.059(3) Uani 1 1 d . . .
H1 H 0.4119 0.7866 0.2224 0.071 Uiso 1 1 calc R . .
C2 C 0.4085(4) 0.9386(12) 0.2733(5) 0.069(3) Uani 1 1 d . . .
H2A H 0.3852 1.0038 0.2796 0.083 Uiso 1 1 calc R . .
H2B H 0.4115 0.8927 0.3090 0.083 Uiso 1 1 calc R . .
C3 C 0.4563(4) 0.9938(14) 0.2595(7) 0.092(4) Uani 1 1 d . . .
H3A H 0.4809 0.9303 0.2582 0.110 Uiso 1 1 calc R . .
H3B H 0.4654 1.0518 0.2894 0.110 Uiso 1 1 calc R . .
C4 C 0.4532(5) 1.0606(13) 0.1997(7) 0.090(4) Uani 1 1 d . . .
H4A H 0.4328 1.1327 0.2034 0.109 Uiso 1 1 calc R . .
H4B H 0.4854 1.0875 0.1887 0.109 Uiso 1 1 calc R . .
C5 C 0.4326(4) 0.9792(14) 0.1525(6) 0.078(4) Uani 1 1 d . . .
H5A H 0.4280 1.0273 0.1177 0.094 Uiso 1 1 calc R . .
H5B H 0.4558 0.9150 0.1441 0.094 Uiso 1 1 calc R . .
C6 C 0.3851(3) 0.9221(9) 0.1688(5) 0.059(3) Uani 1 1 d . . .
H6 H 0.3615 0.9884 0.1736 0.070 Uiso 1 1 calc R . .
C7 C 0.3219(3) 0.8422(9) 0.1101(5) 0.051(2) Uani 1 1 d . . .
H7 H 0.3022 0.9007 0.1273 0.061 Uiso 1 1 calc R . .
C8 C 0.2999(3) 0.7594(9) 0.0696(4) 0.050(2) Uani 1 1 d . . .
C9 C 0.2500(4) 0.7595(9) 0.0581(5) 0.055(3) Uani 1 1 d . . .
H9 H 0.2304 0.8177 0.0757 0.066 Uiso 1 1 calc R . .
C10 C 0.2298(4) 0.6777(10) 0.0223(4) 0.055(2) Uani 1 1 d . . .
C11 C 0.2578(4) 0.5959(11) -0.0099(5) 0.067(3) Uani 1 1 d . . .
H11 H 0.2433 0.5426 -0.0361 0.080 Uiso 1 1 calc R . .
C12 C 0.3074(6) 0.5965(13) -0.0016(6) 0.088(4) Uani 1 1 d . . .
H12 H 0.3263 0.5440 -0.0236 0.105 Uiso 1 1 calc R . .
C13 C 0.3303(4) 0.6742(11) 0.0390(5) 0.062(3) Uani 1 1 d . . .
C14 C 0.1412(4) 0.5908(9) 0.0644(5) 0.060(3) Uani 1 1 d . . .
C15 C 0.1343(4) 0.6404(10) 0.1196(6) 0.072(3) Uani 1 1 d . . .
H15 H 0.1456 0.7190 0.1273 0.087 Uiso 1 1 calc R . .
C16 C 0.1113(4) 0.5760(12) 0.1627(6) 0.075(3) Uani 1 1 d . . .
H16 H 0.1075 0.6096 0.1993 0.090 Uiso 1 1 calc R . .
C17 C 0.0930(4) 0.4538(9) 0.1495(4) 0.052(2) Uani 1 1 d . . .
C18 C 0.1017(3) 0.4032(10) 0.0956(5) 0.056(3) Uani 1 1 d . . .
C19 C 0.1260(3) 0.4713(9) 0.0533(5) 0.056(3) Uani 1 1 d . . .
H19 H 0.1319 0.4364 0.0174 0.067 Uiso 1 1 calc R . .
C20 C 0.0841(3) 0.2803(9) 0.0818(4) 0.048(2) Uani 1 1 d . . .
H20 H 0.0925 0.2445 0.0468 0.057 Uiso 1 1 calc R . .
C21 C 0.0438(3) 0.0955(8) 0.1035(4) 0.049(2) Uani 1 1 d . . .
H21 H 0.0614 0.0678 0.0692 0.058 Uiso 1 1 calc R . .
C22 C -0.0119(4) 0.0887(11) 0.0907(6) 0.069(3) Uani 1 1 d . . .
H22A H -0.0295 0.1207 0.1236 0.083 Uiso 1 1 calc R . .
H22B H -0.0196 0.1393 0.0575 0.083 Uiso 1 1 calc R . .
C23 C -0.0279(4) -0.0396(12) 0.0792(6) 0.075(3) Uani 1 1 d . . .
H23A H -0.0132 -0.0691 0.0439 0.090 Uiso 1 1 calc R . .
H23B H -0.0629 -0.0419 0.0741 0.090 Uiso 1 1 calc R . .
C24 C -0.0130(4) -0.1223(11) 0.1299(6) 0.073(3) Uani 1 1 d . . .
H24A H -0.0303 -0.0971 0.1642 0.088 Uiso 1 1 calc R . .
H24B H -0.0222 -0.2060 0.1213 0.088 Uiso 1 1 calc R . .
C25 C 0.0410(4) -0.1166(10) 0.1416(6) 0.066(3) Uani 1 1 d . . .
H25A H 0.0490 -0.1666 0.1749 0.079 Uiso 1 1 calc R . .
H25B H 0.0584 -0.1485 0.1086 0.079 Uiso 1 1 calc R . .
C26 C 0.0557(3) 0.0133(9) 0.1526(4) 0.049(2) Uani 1 1 d . . .
H26 H 0.0372 0.0422 0.1859 0.059 Uiso 1 1 calc R . .
C27 C 0.1209(4) 0.0946(9) 0.2082(5) 0.057(3) Uani 1 1 d . . .
H27 H 0.0967 0.1305 0.2304 0.068 Uiso 1 1 calc R . .
C28 C 0.1706(3) 0.1237(9) 0.2226(4) 0.046(2) Uani 1 1 d . . .
C29 C 0.2088(3) 0.0721(10) 0.1871(5) 0.058(3) Uani 1 1 d . . .
C30 C 0.2558(4) 0.1087(10) 0.2024(6) 0.068(3) Uani 1 1 d . . .
H30 H 0.2813 0.0814 0.1797 0.081 Uiso 1 1 calc R . .
C31 C 0.2666(4) 0.1821(10) 0.2487(6) 0.069(3) Uani 1 1 d . . .
H31 H 0.2988 0.2010 0.2569 0.082 Uiso 1 1 calc R . .
C32 C 0.2308(3) 0.2279(8) 0.2828(5) 0.050(2) Uani 1 1 d . . .
C33 C 0.1812(4) 0.1972(9) 0.2672(5) 0.057(3) Uani 1 1 d . . .
H33 H 0.1560 0.2296 0.2888 0.068 Uiso 1 1 calc R . .
C34 C 0.2456(4) 0.4737(9) 0.3100(4) 0.052(2) Uani 1 1 d . . .
C35 C 0.2018(4) 0.5399(10) 0.3001(5) 0.063(3) Uani 1 1 d . . .
H35 H 0.1719 0.5045 0.3080 0.075 Uiso 1 1 calc R . .
C36 C 0.2044(4) 0.6582(12) 0.2783(6) 0.074(4) Uani 1 1 d . . .
H36 H 0.1760 0.7030 0.2734 0.088 Uiso 1 1 calc R . .
C37 C 0.2474(4) 0.7096(10) 0.2640(5) 0.057(3) Uani 1 1 d . . .
C38 C 0.2917(3) 0.6437(10) 0.2734(5) 0.058(3) Uani 1 1 d . . .
C39 C 0.2874(4) 0.5229(10) 0.2941(5) 0.057(3) Uani 1 1 d . . .
H39 H 0.3153 0.4753 0.2968 0.068 Uiso 1 1 calc R . .
C40 C 0.3373(3) 0.6963(10) 0.2559(5) 0.058(3) Uani 1 1 d . . .
H40 H 0.3646 0.6465 0.2550 0.069 Uiso 1 1 calc R . .
C41 C 0.1453(3) 0.9884(10) 0.3822(4) 0.056(3) Uani 1 1 d . . .
H41 H 0.1494 1.0729 0.3818 0.067 Uiso 1 1 calc R . .
C42 C 0.2260(3) 0.9837(10) 0.4226(4) 0.056(3) Uani 1 1 d . . .
H42 H 0.2273 1.0666 0.4066 0.067 Uiso 1 1 calc R . .
C43 C 0.2699(4) 0.9118(13) 0.4006(6) 0.079(4) Uani 1 1 d . . .
H43A H 0.2694 0.8293 0.4161 0.094 Uiso 1 1 calc R . .
H43B H 0.2686 0.9067 0.3588 0.094 Uiso 1 1 calc R . .
C44 C 0.3161(4) 0.9757(16) 0.4194(6) 0.089(4) Uani 1 1 d . . .
H44A H 0.3440 0.9283 0.4073 0.106 Uiso 1 1 calc R . .
H44B H 0.3179 1.0556 0.4013 0.106 Uiso 1 1 calc R . .
C45 C 0.3170(4) 0.9900(17) 0.4831(6) 0.094(5) Uani 1 1 d . . .
H45A H 0.3465 1.0326 0.4942 0.112 Uiso 1 1 calc R . .
H45B H 0.3180 0.9094 0.5007 0.112 Uiso 1 1 calc R . .
C46 C 0.2730(4) 1.0607(17) 0.5070(6) 0.090(4) Uani 1 1 d . . .
H46A H 0.2731 1.1442 0.4929 0.108 Uiso 1 1 calc R . .
H46B H 0.2743 1.0626 0.5489 0.108 Uiso 1 1 calc R . .
C47 C 0.2264(3) 0.9925(11) 0.4859(5) 0.063(3) Uani 1 1 d . . .
H47 H 0.2258 0.9100 0.5025 0.076 Uiso 1 1 calc R . .
C48 C 0.1605(3) 1.0247(9) 0.5492(5) 0.054(2) Uani 1 1 d . . .
H48 H 0.1704 0.9547 0.5689 0.065 Uiso 1 1 calc R . .
C49 C 0.1175(3) 1.0925(9) 0.5698(4) 0.051(2) Uani 1 1 d . . .
C50 C 0.0993(4) 1.1888(9) 0.5371(5) 0.060(3) Uani 1 1 d . . .
C51 C 0.0597(5) 1.2510(12) 0.5606(5) 0.074(3) Uani 1 1 d . . .
H51 H 0.0488 1.3206 0.5413 0.089 Uiso 1 1 calc R . .
C52 C 0.0369(4) 1.2196(10) 0.6071(5) 0.061(3) Uani 1 1 d . . .
H52 H 0.0097 1.2628 0.6194 0.073 Uiso 1 1 calc R . .
C53 C -0.0544(3) 1.1178(10) 0.3614(4) 0.053(2) Uani 1 1 d . . .
C54 C 0.0941(3) 1.0558(9) 0.6196(4) 0.051(2) Uani 1 1 d . . .
H54 H 0.1055 0.9885 0.6402 0.062 Uiso 1 1 calc R . .
C55 C 0.0208(4) 0.9714(10) 0.3191(4) 0.053(2) Uani 1 1 d . . .
C56 C 0.0634(4) 1.0167(9) 0.3420(4) 0.054(3) Uani 1 1 d . . .
H56 H 0.0675 1.1011 0.3438 0.065 Uiso 1 1 calc R . .
C57 C 0.1016(4) 0.9403(9) 0.3631(5) 0.057(3) Uani 1 1 d . . .
C58 C 0.0937(4) 0.8116(10) 0.3573(5) 0.063(3) Uani 1 1 d . . .
C59 C 0.0493(5) 0.7669(11) 0.3313(6) 0.079(4) Uani 1 1 d . . .
H59 H 0.0448 0.6834 0.3254 0.095 Uiso 1 1 calc R . .
C60 C 0.0148(4) 0.8459(11) 0.3156(6) 0.070(3) Uani 1 1 d . . .
H60 H -0.0146 0.8154 0.3018 0.084 Uiso 1 1 calc R . .
C61 C 0.0917(4) 0.4496(12) 0.4010(5) 0.072(3) Uani 1 1 d . . .
H61A H 0.1142 0.5178 0.3992 0.087 Uiso 1 1 calc R . .
H61B H 0.1077 0.3832 0.4215 0.087 Uiso 1 1 calc R . .
C62 C 0.3031(11) 0.3752(18) 0.1198(10) 0.181(13) Uani 1 1 d . . .
H62A H 0.2982 0.2877 0.1157 0.217 Uiso 1 1 calc R . .
H62B H 0.3118 0.4077 0.0823 0.217 Uiso 1 1 calc R . .
C63A C 0.0654(8) 0.6099(19) 0.5919(11) 0.110(9) Uani 0.68(3) 1 d PD . .
C63B C 0.0972(9) 0.719(3) 0.6352(12) 0.047(9) Uani 0.32(3) 1 d PDU . .
C64 C 0.0779(8) 0.7419(15) 0.5734(10) 0.165(12) Uani 1 1 d D . .
N1 N 0.3663(3) 0.8405(8) 0.1239(4) 0.059(2) Uani 1 1 d . . .
N2 N 0.0580(3) 0.2226(7) 0.1165(4) 0.050(2) Uani 1 1 d . . .
N3 N 0.1075(3) 0.0239(7) 0.1676(4) 0.050(2) Uani 1 1 d . . .
N4 N 0.3415(3) 0.8060(8) 0.2419(4) 0.061(2) Uani 1 1 d . . .
N5 N 0.1801(3) 0.9215(8) 0.4004(4) 0.059(2) Uani 1 1 d . . .
N6 N 0.1842(3) 1.0601(9) 0.5051(4) 0.064(2) Uani 1 1 d . . .
O1 O 0.3773(3) 0.6675(9) 0.0475(4) 0.081(2) Uani 1 1 d . . .
H1A H 0.3855 0.7178 0.0719 0.121 Uiso 1 1 calc R . .
O2 O 0.1499(3) 0.8037(7) 0.0192(4) 0.080(2) Uani 1 1 d . . .
O3 O 0.1568(4) 0.6191(9) -0.0450(4) 0.091(3) Uani 1 1 d . . .
O4 O 0.0698(3) 0.3980(8) 0.1900(4) 0.077(2) Uani 1 1 d . . .
H4 H 0.0612 0.3304 0.1785 0.115 Uiso 1 1 calc R . .
O5 O 0.1995(3) 0.0025(8) 0.1432(3) 0.071(2) Uani 1 1 d . . .
H5 H 0.1702 -0.0079 0.1404 0.107 Uiso 1 1 calc R . .
O6 O 0.2891(3) 0.3000(8) 0.3624(4) 0.080(2) Uani 1 1 d . . .
O7 O 0.2006(3) 0.3224(8) 0.3786(4) 0.082(2) Uani 1 1 d . . .
O8 O 0.2483(3) 0.8222(7) 0.2451(4) 0.075(2) Uani 1 1 d . . .
H8 H 0.2764 0.8414 0.2376 0.113 Uiso 1 1 calc R . .
O9 O 0.1200(3) 1.2280(7) 0.4896(4) 0.082(3) Uani 1 1 d . . .
H9A H 0.1439 1.1859 0.4827 0.123 Uiso 1 1 calc R . .
O10 O -0.0026(3) 1.1753(8) 0.2731(3) 0.077(2) Uani 1 1 d . . .
O11 O -0.0593(3) 1.0013(9) 0.2636(4) 0.080(2) Uani 1 1 d . . .
O12 O 0.1287(3) 0.7341(6) 0.3766(4) 0.080(3) Uani 1 1 d . . .
H12A H 0.1513 0.7738 0.3903 0.120 Uiso 1 1 calc R . .
O13 O 0.0972(7) 0.7657(14) 0.5135(8) 0.175(7) Uani 1 1 d . . .
O14 O 0.0000 0.9440(19) 0.5000 0.178(9) Uani 1 2 d S . .
S1 S 0.16677(10) 0.6783(3) 0.00920(14) 0.0665(8) Uani 1 1 d . . .
S2 S 0.24198(11) 0.3261(3) 0.33929(13) 0.0637(8) Uani 1 1 d . . .
S3 S -0.02501(10) 1.0709(3) 0.29754(12) 0.0605(7) Uani 1 1 d . . .
Cl1 Cl 0.07678(11) 0.4017(3) 0.33057(15) 0.0784(9) Uani 1 1 d . . .
Cl2 Cl 0.03945(15) 0.4943(4) 0.43888(16) 0.1014(12) Uani 1 1 d . . .
Cl3 Cl 0.3502(2) 0.4016(10) 0.1683(3) 0.192(3) Uani 1 1 d . . .
Cl4 Cl 0.2490(3) 0.4429(7) 0.1423(3) 0.171(3) Uani 1 1 d . . .
O15 O -0.0288(5) 0.6750(9) 0.0006(6) 0.053(3) Uani 0.50 1 d P . .
O16 O -0.0051(4) 0.4228(7) 0.0109(4) 0.025 Uiso 0.50 1 d P . .
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
N4 C1 C2 111.4(9) . . ?
N4 C1 C6 108.7(8) . . ?
C2 C1 C6 111.2(9) . . ?
N4 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C6 C1 H1 108.5 . . ?
C3 C2 C1 113.6(10) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 109.6(10) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 112.4(11) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 112.7(11) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C5 112.4(10) . . ?
N1 C6 C1 110.9(8) . . ?
C5 C6 C1 111.0(9) . . ?
N1 C6 H6 107.4 . . ?
C5 C6 H6 107.4 . . ?
C1 C6 H6 107.4 . . ?
N1 C7 C8 124.1(9) . . ?
N1 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C9 C8 C7 122.2(9) . . ?
C9 C8 C13 118.7(10) . . ?
C7 C8 C13 119.0(9) . . ?
C10 C9 C8 121.4(9) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 121.9(10) . . ?
C9 C10 S1 120.6(8) . . ?
C11 C10 S1 117.2(8) . . ?
C12 C11 C10 118.2(11) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 122.2(10) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
O1 C13 C12 120.2(10) . . ?
O1 C13 C8 122.6(11) . . ?
C12 C13 C8 117.2(11) . . ?
C19 C14 C15 119.3(10) . . ?
C19 C14 S1 119.9(10) . . ?
C15 C14 S1 120.8(8) . . ?
C16 C15 C14 121.8(10) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.4(11) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
O4 C17 C18 123.7(9) . . ?
O4 C17 C16 116.9(10) . . ?
C18 C17 C16 119.5(10) . . ?
C17 C18 C19 120.2(10) . . ?
C17 C18 C20 120.3(10) . . ?
C19 C18 C20 119.5(10) . . ?
C14 C19 C18 120.7(11) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N2 C20 C18 120.9(9) . . ?
N2 C20 H20 119.6 . . ?
C18 C20 H20 119.6 . . ?
N2 C21 C26 110.9(8) . . ?
N2 C21 C22 110.0(8) . . ?
C26 C21 C22 109.0(8) . . ?
N2 C21 H21 108.9 . . ?
C26 C21 H21 108.9 . . ?
C22 C21 H21 108.9 . . ?
C23 C22 C21 111.6(9) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 109.8(11) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 111.7(10) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 109.5(9) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
N3 C26 C21 110.0(7) . . ?
N3 C26 C25 112.1(8) . . ?
C21 C26 C25 112.7(9) . . ?
N3 C26 H26 107.3 . . ?
C21 C26 H26 107.3 . . ?
C25 C26 H26 107.3 . . ?
N3 C27 C28 125.1(9) . . ?
N3 C27 H27 117.4 . . ?
C28 C27 H27 117.4 . . ?
C33 C28 C27 120.7(9) . . ?
C33 C28 C29 120.9(9) . . ?
C27 C28 C29 118.3(9) . . ?
O5 C29 C30 123.0(9) . . ?
O5 C29 C28 122.2(9) . . ?
C30 C29 C28 114.7(10) . . ?
C31 C30 C29 124.2(10) . . ?
C31 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
C32 C31 C30 120.9(10) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 117.0(10) . . ?
C31 C32 S2 123.0(8) . . ?
C33 C32 S2 119.8(7) . . ?
C28 C33 C32 122.1(9) . . ?
C28 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C39 C34 C35 119.0(10) . . ?
C39 C34 S2 122.2(9) . . ?
C35 C34 S2 118.7(7) . . ?
C36 C35 C34 119.1(10) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 121.5(11) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O8 C37 C36 119.5(11) . . ?
O8 C37 C38 120.3(9) . . ?
C36 C37 C38 120.0(10) . . ?
C39 C38 C37 116.6(9) . . ?
C39 C38 C40 123.1(9) . . ?
C37 C38 C40 120.0(9) . . ?
C34 C39 C38 123.5(10) . . ?
C34 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
N4 C40 C38 122.6(10) . . ?
N4 C40 H40 118.7 . . ?
C38 C40 H40 118.7 . . ?
N5 C41 C57 122.5(10) . . ?
N5 C41 H41 118.7 . . ?
C57 C41 H41 118.7 . . ?
C47 C42 N5 111.5(8) . . ?
C47 C42 C43 111.4(9) . . ?
N5 C42 C43 108.3(9) . . ?
C47 C42 H42 108.5 . . ?
N5 C42 H42 108.5 . . ?
C43 C42 H42 108.5 . . ?
C44 C43 C42 109.4(11) . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C43 110.1(11) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 113.6(10) . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 107.2(12) . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
N6 C47 C42 109.8(9) . . ?
N6 C47 C46 108.7(10) . . ?
C42 C47 C46 110.1(8) . . ?
N6 C47 H47 109.4 . . ?
C42 C47 H47 109.4 . . ?
C46 C47 H47 109.4 . . ?
N6 C48 C49 121.4(9) . . ?
N6 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C54 C49 C50 120.3(9) . . ?
C54 C49 C48 120.1(9) . . ?
C50 C49 C48 119.5(8) . . ?
O9 C50 C49 123.1(9) . . ?
O9 C50 C51 120.7(10) . . ?
C49 C50 C51 115.9(10) . . ?
C52 C51 C50 125.3(11) . . ?
C52 C51 H51 117.3 . . ?
C50 C51 H51 117.3 . . ?
C51 C52 C53 118.1(10) . 2_556 ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 2_556 . ?
C54 C53 C52 119.8(9) 2_556 2_556 ?
C54 C53 S3 120.0(8) 2_556 . ?
C52 C53 S3 120.2(8) 2_556 . ?
C53 C54 C49 120.3(9) 2_556 . ?
C53 C54 H54 119.8 2_556 . ?
C49 C54 H54 119.8 . . ?
C56 C55 C60 118.7(11) . . ?
C56 C55 S3 120.1(8) . . ?
C60 C55 S3 121.2(9) . . ?
C55 C56 C57 123.1(9) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 H56 118.4 . . ?
C41 C57 C56 121.6(9) . . ?
C41 C57 C58 122.5(10) . . ?
C56 C57 C58 115.6(10) . . ?
O12 C58 C57 118.3(11) . . ?
O12 C58 C59 121.7(10) . . ?
C57 C58 C59 120.0(10) . . ?
C60 C59 C58 119.6(11) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C55 122.9(11) . . ?
C59 C60 H60 118.6 . . ?
C55 C60 H60 118.6 . . ?
Cl1 C61 Cl2 110.9(7) . . ?
Cl1 C61 H61A 109.5 . . ?
Cl2 C61 H61A 109.5 . . ?
Cl1 C61 H61B 109.5 . . ?
Cl2 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
Cl3 C62 Cl4 111.8(12) . . ?
Cl3 C62 H62A 109.3 . . ?
Cl4 C62 H62A 109.3 . . ?
Cl3 C62 H62B 109.3 . . ?
Cl4 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63A C63B 54.7(10) . . ?
C64 C63B C63A 54.7(11) . . ?
O13 C64 C63B 139(2) . . ?
O13 C64 C63A 119.7(16) . . ?
C63B C64 C63A 71(2) . . ?
C7 N1 C6 120.6(9) . . ?
C20 N2 C21 119.7(8) . . ?
C27 N3 C26 119.9(8) . . ?
C40 N4 C1 119.9(9) . . ?
C41 N5 C42 118.4(9) . . ?
C48 N6 C47 120.4(9) . . ?
C13 O1 H1A 109.5 . . ?
C17 O4 H4 109.5 . . ?
C29 O5 H5 109.5 . . ?
C37 O8 H8 109.5 . . ?
C50 O9 H9A 109.5 . . ?
C58 O12 H12A 109.5 . . ?
O3 S1 O2 120.0(6) . . ?
O3 S1 C14 108.5(5) . . ?
O2 S1 C14 105.4(6) . . ?
O3 S1 C10 109.3(6) . . ?
O2 S1 C10 106.8(5) . . ?
C14 S1 C10 105.9(5) . . ?
O6 S2 O7 118.1(6) . . ?
O6 S2 C32 108.5(5) . . ?
O7 S2 C32 108.7(5) . . ?
O6 S2 C34 105.9(5) . . ?
O7 S2 C34 108.2(5) . . ?
C32 S2 C34 106.9(5) . . ?
O10 S3 O11 119.5(6) . . ?
O10 S3 C55 107.5(5) . . ?
O11 S3 C55 107.4(5) . . ?
O10 S3 C53 107.7(5) . . ?
O11 S3 C53 107.8(5) . . ?
C55 S3 C53 106.2(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
C1 N4 1.467(12) . ?
C1 C2 1.503(16) . ?
C1 C6 1.533(15) . ?
C1 H1 0.9800 . ?
C2 C3 1.485(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.57(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.51(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.501(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.461(14) . ?
C6 H6 0.9800 . ?
C7 N1 1.262(12) . ?
C7 C8 1.434(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(13) . ?
C8 C13 1.441(14) . ?
C9 C10 1.337(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(15) . ?
C10 S1 1.760(11) . ?
C11 C12 1.378(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.413(19) . ?
C12 H12 0.9300 . ?
C13 O1 1.310(13) . ?
C14 C19 1.395(15) . ?
C14 C15 1.401(17) . ?
C14 S1 1.749(11) . ?
C15 C16 1.380(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.458(16) . ?
C16 H16 0.9300 . ?
C17 O4 1.292(12) . ?
C17 C18 1.386(15) . ?
C18 C19 1.405(15) . ?
C18 C20 1.463(14) . ?
C19 H19 0.9300 . ?
C20 N2 1.253(12) . ?
C20 H20 0.9300 . ?
C21 N2 1.473(12) . ?
C21 C26 1.484(14) . ?
C21 C22 1.562(14) . ?
C21 H21 0.9800 . ?
C22 C23 1.493(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.535(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.512(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.498(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N3 1.471(12) . ?
C26 H26 0.9800 . ?
C27 N3 1.270(13) . ?
C27 C28 1.444(14) . ?
C27 H27 0.9300 . ?
C28 C33 1.339(14) . ?
C28 C29 1.454(13) . ?
C29 O5 1.293(12) . ?
C29 C30 1.397(15) . ?
C30 C31 1.370(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.451(15) . ?
C32 S2 1.718(11) . ?
C33 H33 0.9300 . ?
C34 C39 1.325(13) . ?
C34 C35 1.425(15) . ?
C34 S2 1.752(10) . ?
C35 C36 1.389(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(15) . ?
C36 H36 0.9300 . ?
C37 O8 1.307(13) . ?
C37 C38 1.434(15) . ?
C38 C39 1.409(15) . ?
C38 C40 1.441(13) . ?
C39 H39 0.9300 . ?
C40 N4 1.247(14) . ?
C40 H40 0.9300 . ?
C41 N5 1.276(12) . ?
C41 C57 1.383(15) . ?
C41 H41 0.9300 . ?
C42 C47 1.467(14) . ?
C42 N5 1.522(14) . ?
C42 C43 1.533(14) . ?
C42 H42 0.9800 . ?
C43 C44 1.513(19) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.482(18) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.544(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.562(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N6 1.450(13) . ?
C47 H47 0.9800 . ?
C48 N6 1.277(13) . ?
C48 C49 1.478(13) . ?
C48 H48 0.9300 . ?
C49 C54 1.387(13) . ?
C49 C50 1.387(14) . ?
C50 O9 1.315(14) . ?
C50 C51 1.400(15) . ?
C51 C52 1.297(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.414(15) 2_556 ?
C52 H52 0.9300 . ?
C53 C54 1.362(14) 2_556 ?
C53 C52 1.414(15) 2_556 ?
C53 S3 1.767(10) . ?
C54 C53 1.362(14) 2_556 ?
C54 H54 0.9300 . ?
C55 C56 1.378(15) . ?
C55 C60 1.383(16) . ?
C55 S3 1.736(11) . ?
C56 C57 1.427(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.429(16) . ?
C58 O12 1.358(13) . ?
C58 C59 1.445(17) . ?
C59 C60 1.332(17) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 Cl1 1.760(13) . ?
C61 Cl2 1.760(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 Cl3 1.73(3) . ?
C62 Cl4 1.75(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63A C64 1.543(10) . ?
C63A C63B 1.78(4) . ?
C63B C64 1.543(10) . ?
C64 O13 1.51(2) . ?
O1 H1A 0.8200 . ?
O2 S1 1.465(9) . ?
O3 S1 1.436(9) . ?
O4 H4 0.8200 . ?
O5 H5 0.8200 . ?
O6 S2 1.430(8) . ?
O7 S2 1.464(8) . ?
O8 H8 0.8200 . ?
O9 H9A 0.8200 . ?
O10 S3 1.417(9) . ?
O11 S3 1.442(9) . ?
O12 H12A 0.8200 . ?
O15 O15 1.59(3) 2 ?
O16 O16 0.578(14) 2 ?
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
O1 H1A N1 0.82 1.88 2.609(13) 147.4 .
O4 H4 N2 0.82 1.86 2.582(12) 146.5 .
O5 H5 N3 0.82 1.87 2.613(10) 149.2 .
O8 H8 N4 0.82 1.84 2.574(11) 148.8 .
O9 H9A N6 0.82 1.84 2.572(12) 148.0 .
O12 H12A N5 0.82 1.81 2.547(12) 148.3 .
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
N4 C1 C2 C3 -178.4(10) . . . . ?
C6 C1 C2 C3 -57.0(13) . . . . ?
C1 C2 C3 C4 54.5(16) . . . . ?
C2 C3 C4 C5 -51.8(16) . . . . ?
C3 C4 C5 C6 52.4(15) . . . . ?
C4 C5 C6 N1 -178.1(10) . . . . ?
C4 C5 C6 C1 -53.3(14) . . . . ?
N4 C1 C6 N1 -56.9(11) . . . . ?
C2 C1 C6 N1 -179.8(8) . . . . ?
N4 C1 C6 C5 177.4(10) . . . . ?
C2 C1 C6 C5 54.5(13) . . . . ?
N1 C7 C8 C9 176.0(10) . . . . ?
N1 C7 C8 C13 -4.8(15) . . . . ?
C7 C8 C9 C10 -176.6(9) . . . . ?
C13 C8 C9 C10 4.2(15) . . . . ?
C8 C9 C10 C11 -6.5(16) . . . . ?
C8 C9 C10 S1 179.2(8) . . . . ?
C9 C10 C11 C12 3.5(17) . . . . ?
S1 C10 C11 C12 178.0(10) . . . . ?
C10 C11 C12 C13 1.7(19) . . . . ?
C11 C12 C13 O1 176.6(12) . . . . ?
C11 C12 C13 C8 -3.6(18) . . . . ?
C9 C8 C13 O1 -179.5(10) . . . . ?
C7 C8 C13 O1 1.3(15) . . . . ?
C9 C8 C13 C12 0.8(15) . . . . ?
C7 C8 C13 C12 -178.4(10) . . . . ?
C19 C14 C15 C16 -2.5(17) . . . . ?
S1 C14 C15 C16 175.6(9) . . . . ?
C14 C15 C16 C17 -1.1(17) . . . . ?
C15 C16 C17 O4 -177.2(11) . . . . ?
C15 C16 C17 C18 3.8(16) . . . . ?
O4 C17 C18 C19 178.2(10) . . . . ?
C16 C17 C18 C19 -3.0(15) . . . . ?
O4 C17 C18 C20 0.5(16) . . . . ?
C16 C17 C18 C20 179.3(9) . . . . ?
C15 C14 C19 C18 3.4(15) . . . . ?
S1 C14 C19 C18 -174.7(8) . . . . ?
C17 C18 C19 C14 -0.6(15) . . . . ?
C20 C18 C19 C14 177.1(9) . . . . ?
C17 C18 C20 N2 5.3(14) . . . . ?
C19 C18 C20 N2 -172.4(9) . . . . ?
N2 C21 C22 C23 -178.2(10) . . . . ?
C26 C21 C22 C23 -56.3(13) . . . . ?
C21 C22 C23 C24 55.4(14) . . . . ?
C22 C23 C24 C25 -56.3(14) . . . . ?
C23 C24 C25 C26 56.7(14) . . . . ?
N2 C21 C26 N3 -55.3(10) . . . . ?
C22 C21 C26 N3 -176.6(8) . . . . ?
N2 C21 C26 C25 178.9(8) . . . . ?
C22 C21 C26 C25 57.6(11) . . . . ?
C24 C25 C26 N3 176.7(9) . . . . ?
C24 C25 C26 C21 -58.7(13) . . . . ?
N3 C27 C28 C33 -178.4(10) . . . . ?
N3 C27 C28 C29 2.2(15) . . . . ?
C33 C28 C29 O5 -178.9(10) . . . . ?
C27 C28 C29 O5 0.5(15) . . . . ?
C33 C28 C29 C30 -1.9(14) . . . . ?
C27 C28 C29 C30 177.5(10) . . . . ?
O5 C29 C30 C31 -179.8(12) . . . . ?
C28 C29 C30 C31 3.2(17) . . . . ?
C29 C30 C31 C32 -1.7(19) . . . . ?
C30 C31 C32 C33 -1.2(16) . . . . ?
C30 C31 C32 S2 -176.8(9) . . . . ?
C27 C28 C33 C32 179.8(10) . . . . ?
C29 C28 C33 C32 -0.8(15) . . . . ?
C31 C32 C33 C28 2.4(15) . . . . ?
S2 C32 C33 C28 178.2(8) . . . . ?
C39 C34 C35 C36 -5.2(17) . . . . ?
S2 C34 C35 C36 178.3(9) . . . . ?
C34 C35 C36 C37 2.9(19) . . . . ?
C35 C36 C37 O8 -178.3(12) . . . . ?
C35 C36 C37 C38 -2.5(18) . . . . ?
O8 C37 C38 C39 179.8(11) . . . . ?
C36 C37 C38 C39 4.0(17) . . . . ?
O8 C37 C38 C40 -6.9(17) . . . . ?
C36 C37 C38 C40 177.3(11) . . . . ?
C35 C34 C39 C38 7.2(17) . . . . ?
S2 C34 C39 C38 -176.4(9) . . . . ?
C37 C38 C39 C34 -6.6(17) . . . . ?
C40 C38 C39 C34 -179.7(11) . . . . ?
C39 C38 C40 N4 -174.3(12) . . . . ?
C37 C38 C40 N4 12.8(18) . . . . ?
C47 C42 C43 C44 -60.0(14) . . . . ?
N5 C42 C43 C44 176.9(10) . . . . ?
C42 C43 C44 C45 56.4(16) . . . . ?
C43 C44 C45 C46 -57.3(19) . . . . ?
C44 C45 C46 C47 56.1(17) . . . . ?
N5 C42 C47 N6 -58.4(13) . . . . ?
C43 C42 C47 N6 -179.5(10) . . . . ?
N5 C42 C47 C46 -178.1(9) . . . . ?
C43 C42 C47 C46 60.8(14) . . . . ?
C45 C46 C47 N6 -177.1(11) . . . . ?
C45 C46 C47 C42 -56.7(14) . . . . ?
N6 C48 C49 C54 -176.5(11) . . . . ?
N6 C48 C49 C50 7.1(15) . . . . ?
C54 C49 C50 O9 179.8(11) . . . . ?
C48 C49 C50 O9 -3.8(16) . . . . ?
C54 C49 C50 C51 5.8(15) . . . . ?
C48 C49 C50 C51 -177.8(11) . . . . ?
O9 C50 C51 C52 179.9(13) . . . . ?
C49 C50 C51 C52 -6(2) . . . . ?
C50 C51 C52 C53 3(2) . . . 2_556 ?
C50 C49 C54 C53 -3.4(15) . . . 2_556 ?
C48 C49 C54 C53 -179.8(9) . . . 2_556 ?
C60 C55 C56 C57 -0.8(17) . . . . ?
S3 C55 C56 C57 176.9(8) . . . . ?
N5 C41 C57 C56 -178.9(10) . . . . ?
N5 C41 C57 C58 -5.8(17) . . . . ?
C55 C56 C57 C41 175.5(10) . . . . ?
C55 C56 C57 C58 1.9(16) . . . . ?
C41 C57 C58 O12 6.5(17) . . . . ?
C56 C57 C58 O12 -180.0(9) . . . . ?
C41 C57 C58 C59 -173.2(10) . . . . ?
C56 C57 C58 C59 0.3(16) . . . . ?
O12 C58 C59 C60 176.5(11) . . . . ?
C57 C58 C59 C60 -3.7(18) . . . . ?
C58 C59 C60 C55 5(2) . . . . ?
C56 C55 C60 C59 -3(2) . . . . ?
S3 C55 C60 C59 179.4(10) . . . . ?
C63A C63B C64 O13 -113(3) . . . . ?
C63B C63A C64 O13 136(3) . . . . ?
C8 C7 N1 C6 -175.4(9) . . . . ?
C5 C6 N1 C7 -137.0(11) . . . . ?
C1 C6 N1 C7 98.2(11) . . . . ?
C18 C20 N2 C21 -175.4(8) . . . . ?
C26 C21 N2 C20 127.6(9) . . . . ?
C22 C21 N2 C20 -111.7(10) . . . . ?
C28 C27 N3 C26 -172.4(9) . . . . ?
C21 C26 N3 C27 96.4(10) . . . . ?
C25 C26 N3 C27 -137.5(10) . . . . ?
C38 C40 N4 C1 177.4(10) . . . . ?
C2 C1 N4 C40 -107.8(13) . . . . ?
C6 C1 N4 C40 129.3(12) . . . . ?
C57 C41 N5 C42 -177.6(9) . . . . ?
C47 C42 N5 C41 98.2(12) . . . . ?
C43 C42 N5 C41 -138.8(10) . . . . ?
C49 C48 N6 C47 179.6(10) . . . . ?
C42 C47 N6 C48 138.5(11) . . . . ?
C46 C47 N6 C48 -101.0(12) . . . . ?
C19 C14 S1 O3 14.4(10) . . . . ?
C15 C14 S1 O3 -163.7(9) . . . . ?
C19 C14 S1 O2 144.1(8) . . . . ?
C15 C14 S1 O2 -34.0(10) . . . . ?
C19 C14 S1 C10 -102.9(9) . . . . ?
C15 C14 S1 C10 79.0(10) . . . . ?
C9 C10 S1 O3 157.4(9) . . . . ?
C11 C10 S1 O3 -17.2(10) . . . . ?
C9 C10 S1 O2 26.2(10) . . . . ?
C11 C10 S1 O2 -148.5(9) . . . . ?
C9 C10 S1 C14 -85.9(10) . . . . ?
C11 C10 S1 C14 99.5(9) . . . . ?
C31 C32 S2 O6 -30.2(10) . . . . ?
C33 C32 S2 O6 154.3(8) . . . . ?
C31 C32 S2 O7 -159.7(9) . . . . ?
C33 C32 S2 O7 24.7(9) . . . . ?
C31 C32 S2 C34 83.7(10) . . . . ?
C33 C32 S2 C34 -91.9(8) . . . . ?
C39 C34 S2 O6 22.9(10) . . . . ?
C35 C34 S2 O6 -160.7(9) . . . . ?
C39 C34 S2 O7 150.4(9) . . . . ?
C35 C34 S2 O7 -33.2(10) . . . . ?
C39 C34 S2 C32 -92.7(10) . . . . ?
C35 C34 S2 C32 83.7(9) . . . . ?
C56 C55 S3 O10 37.0(10) . . . . ?
C60 C55 S3 O10 -145.4(10) . . . . ?
C56 C55 S3 O11 166.8(8) . . . . ?
C60 C55 S3 O11 -15.5(12) . . . . ?
C56 C55 S3 C53 -78.1(9) . . . . ?
C60 C55 S3 C53 99.5(11) . . . . ?
C54 C53 S3 O10 152.3(8) 2_556 . . . ?
C52 C53 S3 O10 -27.8(10) 2_556 . . . ?
C54 C53 S3 O11 22.1(10) 2_556 . . . ?
C52 C53 S3 O11 -158.0(8) 2_556 . . . ?
C54 C53 S3 C55 -92.7(9) 2_556 . . . ?
C52 C53 S3 C55 87.2(9) 2_556 . . . ?
