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#$Date: 2024-04-05 03:02:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063066.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_7063066
loop_
_publ_author_name
'Ramya, Nelliyulla Kappumchalil'
'Athira, Parappurath'
'Mathews, Manoj'
'Shankar Rao, Doddamane S.'
'Thomas, Reji'
_publ_section_title
;
 Cholesterol-appended cyanostyryl thiophene positional isomers with
 multistimuli responsive emission switching and liquid crystalline
 properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1039/D3NJ04310J
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H54 N2 O2 S'
_chemical_formula_weight         638.92
_chemical_melting_point          504
_chemical_name_systematic
'10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (Z)-(4-(1-cyano-2-(thiophen-3-yl)vinyl)phenyl)carbamate'
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.357(11)
_cell_length_b                   12.475(7)
_cell_length_c                   18.564(13)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.62
_cell_volume                     3828(4)
_computing_cell_refinement       'APEX4/SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            108710
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 2895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         14206
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+1.5321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8448
_reflns_number_total             14206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04310j2.cif
_cod_data_source_block           RAC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '504 K' was changed to
'504' -- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063066.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063066
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.987
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
C2 C 0.3523(4) 0.5798(6) 0.6561(4) 0.094(2) Uani 1 1 d D U . . .
H2 H 0.333177 0.510822 0.639522 0.112 Uiso 1 1 calc R U . A 5
C3 C 0.3029(4) 0.6732(5) 0.6353(4) 0.0718(16) Uani 1 1 d . U . . .
C4 C 0.3525(4) 0.7641(7) 0.6667(4) 0.096(2) Uani 1 1 d D U . . .
H4 H 0.331903 0.833452 0.659005 0.115 Uiso 1 1 calc R U . B 5
C1 C 0.438(2) 0.607(2) 0.707(3) 0.111(3) Uani 0.636(10) 1 d D U P C 5
H1 H 0.479183 0.556705 0.730325 0.134 Uiso 0.636(10) 1 calc R U P C 5
S1 S 0.4501(4) 0.7382(5) 0.7182(5) 0.1188(19) Uani 0.636(10) 1 d D U P C 5
S1' S 0.4472(10) 0.6027(12) 0.7063(17) 0.111(3) Uani 0.364(10) 1 d D U P C 6
C1' C 0.439(3) 0.733(3) 0.701(3) 0.1188(19) Uani 0.364(10) 1 d D U P C 6
H1' H 0.482191 0.780636 0.717397 0.143 Uiso 0.364(10) 1 calc R U P C 6
C5 C 0.2163(4) 0.6814(5) 0.5951(4) 0.0743(17) Uani 1 1 d . . . . .
H5 H 0.196282 0.750637 0.591681 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1590(4) 0.6049(4) 0.5611(4) 0.0651(16) Uani 1 1 d . . . . .
C7 C 0.1823(4) 0.4958(5) 0.5582(4) 0.0762(18) Uani 1 1 d . . . . .
C8 C 0.0696(4) 0.6232(4) 0.5296(4) 0.0624(15) Uani 1 1 d . . . . .
C9 C 0.0385(4) 0.7137(4) 0.5501(4) 0.0660(16) Uani 1 1 d . . . . .
H9 H 0.073445 0.766811 0.581586 0.079 Uiso 1 1 calc R U . . .
C10 C -0.0440(4) 0.7253(4) 0.5239(3) 0.0669(16) Uani 1 1 d . . . . .
H10 H -0.063487 0.786736 0.538000 0.080 Uiso 1 1 calc R U . . .
C11 C -0.0991(4) 0.6477(4) 0.4770(4) 0.0634(16) Uani 1 1 d . . . . .
C12 C -0.0695(4) 0.5571(4) 0.4570(4) 0.0733(17) Uani 1 1 d . . . . .
H12 H -0.104829 0.503886 0.426239 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0142(4) 0.5449(4) 0.4831(4) 0.0741(17) Uani 1 1 d . . . . .
H13 H 0.033454 0.483142 0.469229 0.089 Uiso 1 1 calc R U . . .
C14 C -0.2470(4) 0.6053(6) 0.4058(4) 0.0747(17) Uani 1 1 d . . . . .
C15 C -0.3912(4) 0.6230(5) 0.3320(4) 0.0771(18) Uani 1 1 d . . . . .
H15 H -0.382413 0.580872 0.291961 0.093 Uiso 1 1 calc R U . . .
C16 C -0.4327(4) 0.5545(5) 0.3702(4) 0.087(2) Uani 1 1 d . . . . .
H16A H -0.438269 0.594524 0.412299 0.104 Uiso 1 1 calc R U . . .
H16B H -0.400255 0.491284 0.393893 0.104 Uiso 1 1 calc R U . . .
C17 C -0.5162(4) 0.5209(5) 0.3069(4) 0.0810(19) Uani 1 1 d . . . . .
H17A H -0.542177 0.477640 0.332497 0.097 Uiso 1 1 calc R U . . .
H17B H -0.509170 0.476040 0.267693 0.097 Uiso 1 1 calc R U . . .
C18 C -0.5733(4) 0.6151(4) 0.2626(4) 0.0660(16) Uani 1 1 d . . . . .
C19 C -0.5283(4) 0.6909(5) 0.2315(4) 0.0698(16) Uani 1 1 d . . . . .
C20 C -0.4436(4) 0.7207(5) 0.2920(4) 0.083(2) Uani 1 1 d . . . . .
H20A H -0.447198 0.765878 0.332853 0.100 Uiso 1 1 calc R U . . .
H20B H -0.417650 0.761932 0.265385 0.100 Uiso 1 1 calc R U . . .
C21 C -0.5593(4) 0.7297(5) 0.1567(4) 0.0865(19) Uani 1 1 d . . . . .
H21 H -0.526524 0.773755 0.142905 0.104 Uiso 1 1 calc R U . . .
C22 C -0.6438(4) 0.7068(5) 0.0933(4) 0.0832(19) Uani 1 1 d . . . . .
H22A H -0.640746 0.657568 0.054251 0.100 Uiso 1 1 calc R U . . .
H22B H -0.667964 0.772899 0.065832 0.100 Uiso 1 1 calc R U . . .
C23 C -0.6979(4) 0.6582(4) 0.1286(4) 0.0649(15) Uani 1 1 d . . . . .
H23 H -0.712949 0.714520 0.156358 0.078 Uiso 1 1 calc R U . . .
C24 C -0.6510(4) 0.5704(4) 0.1890(4) 0.0660(16) Uani 1 1 d . . . . .
H24 H -0.631030 0.520984 0.160562 0.079 Uiso 1 1 calc R U . . .
C25 C -0.7051(4) 0.5026(5) 0.2164(4) 0.089(2) Uani 1 1 d . . . . .
H25A H -0.717693 0.544544 0.253574 0.106 Uiso 1 1 calc R U . . .
H25B H -0.675117 0.439837 0.244741 0.106 Uiso 1 1 calc R U . . .
C26 C -0.7858(4) 0.4657(5) 0.1458(4) 0.090(2) Uani 1 1 d . . . . .
H26A H -0.773665 0.412759 0.114238 0.108 Uiso 1 1 calc R U . . .
H26B H -0.819506 0.431513 0.167336 0.108 Uiso 1 1 calc R U . . .
C27 C -0.8332(4) 0.5585(5) 0.0909(4) 0.0717(17) Uani 1 1 d . . . . .
C28 C -0.7752(4) 0.6120(4) 0.0615(3) 0.0670(16) Uani 1 1 d . . . . .
H28 H -0.757339 0.554750 0.036721 0.080 Uiso 1 1 calc R U . . .
C29 C -0.8293(4) 0.6850(5) -0.0070(4) 0.092(2) Uani 1 1 d . . . . .
H29A H -0.806557 0.695720 -0.044822 0.111 Uiso 1 1 calc R U . . .
H29B H -0.836025 0.754244 0.013171 0.111 Uiso 1 1 calc R U . . .
C30 C -0.9111(4) 0.6247(5) -0.0466(4) 0.092(2) Uani 1 1 d . . . . .
H30A H -0.955157 0.671781 -0.051804 0.111 Uiso 1 1 calc R U . . .
H30B H -0.920630 0.599888 -0.099536 0.111 Uiso 1 1 calc R U . . .
C31 C -0.9060(4) 0.5281(5) 0.0079(4) 0.0779(18) Uani 1 1 d . . . . .
H31 H -0.889078 0.465660 -0.013107 0.093 Uiso 1 1 calc R U . . .
C32 C -0.9885(5) 0.5014(6) 0.0058(5) 0.102(2) Uani 1 1 d D U . . .
H32 H -1.005698 0.563662 0.026664 0.123 Uiso 1 1 calc R U . . .
C33 C -1.0521(5) 0.4821(9) -0.0794(6) 0.141(3) Uani 1 1 d D U . . .
H33A H -1.043257 0.531641 -0.115121 0.170 Uiso 1 1 calc R U . . .
H33B H -1.046120 0.409865 -0.095512 0.170 Uiso 1 1 calc R U . . .
C34 C -1.1371(7) 0.4964(13) -0.0876(9) 0.222(6) Uani 1 1 d D U . . .
H34A H -1.159057 0.424831 -0.090950 0.266 Uiso 1 1 calc R U . . .
H34B H -1.131669 0.526343 -0.037274 0.266 Uiso 1 1 calc R U . . .
C35 C -1.1919(8) 0.5513(13) -0.1428(9) 0.214(5) Uani 1 1 d D U . . .
H35A H -1.195603 0.517995 -0.191520 0.257 Uiso 1 1 calc R U . D 1
H35B H -1.165807 0.619805 -0.139881 0.257 Uiso 1 1 calc R U . D 1
C36 C -1.2769(11) 0.581(2) -0.1633(17) 0.178(7) Uani 0.621(14) 1 d D U P E 1
H36 H -1.297600 0.530882 -0.208194 0.213 Uiso 0.621(14) 1 calc R U P E 1
C37 C -1.3204(12) 0.525(2) -0.1228(14) 0.213(9) Uani 0.621(14) 1 d D U P E 1
H37A H -1.287276 0.467439 -0.090552 0.319 Uiso 0.621(14) 1 calc R U P E 1
H37B H -1.331765 0.574248 -0.089434 0.319 Uiso 0.621(14) 1 calc R U P E 1
H37C H -1.370286 0.495824 -0.162374 0.319 Uiso 0.621(14) 1 calc R U P E 1
C38 C -1.3116(13) 0.6697(19) -0.2149(16) 0.224(10) Uani 0.621(14) 1 d D U P E 1
H38A H -1.366433 0.679457 -0.222612 0.336 Uiso 0.621(14) 1 calc R U P E 1
H38B H -1.280950 0.733230 -0.191499 0.336 Uiso 0.621(14) 1 calc R U P E 1
H38C H -1.311077 0.656235 -0.265571 0.336 Uiso 0.621(14) 1 calc R U P E 1
C36' C -1.2797(16) 0.551(4) -0.155(3) 0.211(10) Uani 0.379(14) 1 d D U P E 2
H36' H -1.281009 0.502014 -0.114225 0.253 Uiso 0.379(14) 1 calc R U P E 2
C37' C -1.3406(19) 0.509(3) -0.233(2) 0.226(14) Uani 0.379(14) 1 d D U P E 2
H37D H -1.324692 0.438762 -0.241553 0.339 Uiso 0.379(14) 1 calc R U P E 2
H37E H -1.392455 0.504954 -0.231814 0.339 Uiso 0.379(14) 1 calc R U P E 2
H37F H -1.344065 0.555947 -0.275036 0.339 Uiso 0.379(14) 1 calc R U P E 2
C38' C -1.293(2) 0.660(3) -0.129(2) 0.211(13) Uani 0.379(14) 1 d D U P E 2
H38D H -1.249610 0.677527 -0.078408 0.316 Uiso 0.379(14) 1 calc R U P E 2
H38E H -1.294993 0.712264 -0.168312 0.316 Uiso 0.379(14) 1 calc R U P E 2
H38F H -1.343382 0.661270 -0.125090 0.316 Uiso 0.379(14) 1 calc R U P E 2
C39 C -0.9839(5) 0.4036(8) 0.0599(6) 0.146(4) Uani 1 1 d . U . . .
H39A H -0.943559 0.416778 0.113402 0.219 Uiso 1 1 calc R U . . .
H39B H -1.035475 0.393234 0.060350 0.219 Uiso 1 1 calc R U . . .
H39C H -0.969682 0.340413 0.039261 0.219 Uiso 1 1 calc R U . . .
C40 C -0.8618(5) 0.6373(6) 0.1381(5) 0.106(3) Uani 1 1 d . . . . .
H40A H -0.891336 0.695116 0.103692 0.158 Uiso 1 1 calc R U . . .
H40B H -0.896045 0.600075 0.156755 0.158 Uiso 1 1 calc R U . . .
H40C H -0.815557 0.665353 0.182964 0.158 Uiso 1 1 calc R U . . .
C41 C -0.5958(4) 0.6781(6) 0.3225(4) 0.093(2) Uani 1 1 d . . . . .
H41A H -0.624217 0.631620 0.342792 0.140 Uiso 1 1 calc R U . . .
H41B H -0.547280 0.703643 0.366104 0.140 Uiso 1 1 calc R U . . .
H41C H -0.629609 0.737880 0.295646 0.140 Uiso 1 1 calc R U . . .
N1 N 0.1995(4) 0.4088(4) 0.5538(5) 0.109(2) Uani 1 1 d . . . . .
N2 N -0.1816(4) 0.6669(4) 0.4534(4) 0.0752(14) Uani 1 1 d D . . . .
O1 O -0.2453(3) 0.5173(4) 0.3815(3) 0.0991(15) Uani 1 1 d . . . . .
O2 O -0.3140(3) 0.6639(4) 0.3914(3) 0.0881(13) Uani 1 1 d . . . . .
H2N H -0.196(3) 0.725(3) 0.464(3) 0.070(19) Uiso 1 1 d D . . . .
C42 C 0.0545(19) 0.398(2) 0.291(3) 0.141(3) Uani 0.701(10) 1 d D U P F 7
H42 H 0.015395 0.451250 0.275782 0.169 Uiso 0.701(10) 1 calc R U P F 7
S2 S 0.0357(3) 0.2695(4) 0.2665(3) 0.1315(19) Uani 0.701(10) 1 d D U P F 7
S2' S 0.0429(12) 0.3954(19) 0.286(2) 0.141(3) Uani 0.299(10) 1 d D U P F 8
C42' C 0.059(2) 0.276(3) 0.259(3) 0.1315(19) Uani 0.299(10) 1 d D U P F 8
H42' H 0.023501 0.240594 0.213263 0.158 Uiso 0.299(10) 1 calc R U P F 8
C43 C 0.1387(5) 0.4149(8) 0.3388(5) 0.114(3) Uani 1 1 d D U . . .
H43 H 0.160637 0.481491 0.359404 0.137 Uiso 1 1 calc R U . F 7
C44 C 0.1851(5) 0.3220(7) 0.3516(4) 0.088(2) Uani 1 1 d . U . . .
C45 C 0.1357(5) 0.2339(8) 0.3150(5) 0.118(3) Uani 1 1 d D U . . .
H45 H 0.154829 0.164443 0.316705 0.142 Uiso 1 1 calc R U . F 7
C46 C 0.2727(4) 0.3095(6) 0.3942(4) 0.089(2) Uani 1 1 d . . . . .
H46 H 0.291336 0.240067 0.394945 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3313(4) 0.3832(5) 0.4329(4) 0.0702(17) Uani 1 1 d . . . . .
C48 C 0.3089(4) 0.4903(5) 0.4414(4) 0.0730(17) Uani 1 1 d . . . . .
C49 C 0.4198(4) 0.3639(5) 0.4655(4) 0.0672(16) Uani 1 1 d . . . . .
C50 C 0.4511(4) 0.2777(5) 0.4422(4) 0.0767(17) Uani 1 1 d . . . . .
H50 H 0.415811 0.227185 0.407720 0.092 Uiso 1 1 calc R U . . .
C51 C 0.5326(4) 0.2640(5) 0.4681(4) 0.0774(18) Uani 1 1 d . . . . .
H51 H 0.551304 0.204642 0.450753 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5885(4) 0.3373(5) 0.5201(4) 0.0677(16) Uani 1 1 d . . . . .
C53 C 0.5581(4) 0.4248(5) 0.5453(4) 0.0760(18) Uani 1 1 d . . . . .
H53 H 0.593348 0.474738 0.580437 0.091 Uiso 1 1 calc R U . . .
C54 C 0.4764(4) 0.4367(5) 0.5181(4) 0.0803(19) Uani 1 1 d . . . . .
H54 H 0.457381 0.495793 0.535276 0.096 Uiso 1 1 calc R U . . .
C55 C 0.7365(5) 0.3745(7) 0.5950(5) 0.086(2) Uani 1 1 d . . . . .
C56 C 0.8816(4) 0.3509(7) 0.6683(4) 0.090(2) Uani 1 1 d . . . . .
H56 H 0.874182 0.398156 0.706708 0.108 Uiso 1 1 calc R U . . .
C57 C 0.9296(4) 0.4069(5) 0.6311(4) 0.0838(19) Uani 1 1 d . . . . .
H57A H 0.904301 0.474992 0.608899 0.101 Uiso 1 1 calc R U . . .
H57B H 0.929826 0.363517 0.587874 0.101 Uiso 1 1 calc R U . . .
C58 C 1.0167(4) 0.4263(5) 0.6932(4) 0.0697(16) Uani 1 1 d . . . . .
C59 C 1.0625(4) 0.3316(4) 0.7436(3) 0.0652(15) Uani 1 1 d . . . . .
C60 C 1.0094(4) 0.2731(6) 0.7746(4) 0.101(2) Uani 1 1 d . . . . .
H60A H 1.004649 0.316302 0.815756 0.121 Uiso 1 1 calc R U . . .
H60B H 1.035508 0.206260 0.799050 0.121 Uiso 1 1 calc R U . . .
C61 C 0.9237(5) 0.2483(7) 0.7088(5) 0.112(3) Uani 1 1 d . . . . .
H61A H 0.927498 0.200271 0.669509 0.134 Uiso 1 1 calc R U . . .
H61B H 0.892254 0.212824 0.732475 0.134 Uiso 1 1 calc R U . . .
C62 C 1.0498(4) 0.5238(5) 0.7006(4) 0.0823(19) Uani 1 1 d . . . . .
H62 H 1.016674 0.578005 0.668626 0.099 Uiso 1 1 calc R U . . .
C63 C 1.1352(4) 0.5536(5) 0.7557(4) 0.0828(18) Uani 1 1 d . . . . .
H63A H 1.135343 0.598331 0.798505 0.099 Uiso 1 1 calc R U . . .
H63B H 1.158217 0.594909 0.726349 0.099 Uiso 1 1 calc R U . . .
C64 C 1.1882(4) 0.4533(5) 0.7921(3) 0.0665(16) Uani 1 1 d . . . . .
H64 H 1.201369 0.420812 0.751147 0.080 Uiso 1 1 calc R U . . .
C65 C 1.1404(3) 0.3710(4) 0.8163(3) 0.0588(15) Uani 1 1 d . . . . .
H65 H 1.121344 0.410123 0.850620 0.071 Uiso 1 1 calc R U . . .
C66 C 1.1943(4) 0.2784(5) 0.8691(4) 0.0852(19) Uani 1 1 d . . . . .
H66A H 1.164083 0.239530 0.892479 0.102 Uiso 1 1 calc R U . . .
H66B H 1.205936 0.228946 0.835142 0.102 Uiso 1 1 calc R U . . .
C67 C 1.2753(4) 0.3165(5) 0.9372(4) 0.0807(19) Uani 1 1 d . . . . .
H67A H 1.264157 0.355684 0.976449 0.097 Uiso 1 1 calc R U . . .
H67B H 1.307659 0.254379 0.963608 0.097 Uiso 1 1 calc R U . . .
C68 C 1.3237(4) 0.3881(5) 0.9072(4) 0.0742(18) Uani 1 1 d . . . . .
C69 C 1.2672(4) 0.4833(5) 0.8637(4) 0.0684(16) Uani 1 1 d . . . . .
H69 H 1.251227 0.514727 0.903086 0.082 Uiso 1 1 calc R U . . .
C70 C 1.3227(4) 0.5671(6) 0.8516(5) 0.103(2) Uani 1 1 d . . . . .
H70A H 1.302544 0.639207 0.850868 0.124 Uiso 1 1 calc R U . . .
H70B H 1.327107 0.554390 0.802148 0.124 Uiso 1 1 calc R U . . .
C71 C 1.4056(4) 0.5501(7) 0.9256(5) 0.110(2) Uani 1 1 d . . . . .
H71A H 1.419384 0.612657 0.959943 0.132 Uiso 1 1 calc R U . . .
H71B H 1.447873 0.538677 0.908349 0.132 Uiso 1 1 calc R U . . .
C72 C 1.3974(4) 0.4494(5) 0.9718(4) 0.0804(19) Uani 1 1 d . . . . .
H72 H 1.379688 0.475888 1.011329 0.096 Uiso 1 1 calc R U . . .
C73 C 1.4787(4) 0.3897(7) 1.0196(5) 0.105(2) Uani 1 1 d D . . . .
H73 H 1.493947 0.358912 0.979552 0.126 Uiso 1 1 calc R U . G 3
C74 C 1.5461(9) 0.4657(17) 1.0688(11) 0.112(6) Uani 0.624(13) 1 d D U P H 3
H74A H 1.537238 0.492564 1.113367 0.134 Uiso 0.624(13) 1 calc R U P H 3
H74B H 1.546234 0.526276 1.036118 0.134 Uiso 0.624(13) 1 calc R U P H 3
C75 C 1.6286(8) 0.4081(12) 1.1007(10) 0.113(4) Uani 0.624(13) 1 d D U P H 3
H75A H 1.638764 0.382807 1.056515 0.135 Uiso 0.624(13) 1 calc R U P H 3
H75B H 1.628851 0.346837 1.133034 0.135 Uiso 0.624(13) 1 calc R U P H 3
C76 C 1.6950(8) 0.4896(12) 1.1522(11) 0.122(5) Uani 0.624(13) 1 d D U P H 3
H76A H 1.684453 0.555905 1.121976 0.146 Uiso 0.624(13) 1 calc R U P H 3
H76B H 1.687222 0.504488 1.199617 0.146 Uiso 0.624(13) 1 calc R U P H 3
C77 C 1.7824(9) 0.4636(13) 1.1793(10) 0.106(4) Uani 0.624(13) 1 d D U P H 3
H77 H 1.814937 0.521971 1.213498 0.128 Uiso 0.624(13) 1 calc R U P H 3
C78 C 1.8116(18) 0.441(3) 1.1148(15) 0.141(10) Uani 0.624(13) 1 d D U P H 3
H78A H 1.868451 0.425320 1.139910 0.211 Uiso 0.624(13) 1 calc R U P H 3
H78B H 1.782689 0.380473 1.083229 0.211 Uiso 0.624(13) 1 calc R U P H 3
H78C H 1.801827 0.502554 1.080945 0.211 Uiso 0.624(13) 1 calc R U P H 3
C79 C 1.8011(19) 0.3590(17) 1.2299(14) 0.119(8) Uani 0.624(13) 1 d D U P H 3
H79A H 1.857067 0.340621 1.248044 0.178 Uiso 0.624(13) 1 calc R U P H 3
H79B H 1.789738 0.369989 1.275188 0.178 Uiso 0.624(13) 1 calc R U P H 3
H79C H 1.767903 0.301764 1.197593 0.178 Uiso 0.624(13) 1 calc R U P H 3
C74' C 1.5333(15) 0.462(3) 1.0933(18) 0.121(9) Uani 0.376(13) 1 d D U P H 4
H74C H 1.524732 0.535098 1.073523 0.145 Uiso 0.376(13) 1 calc R U P H 4
H74D H 1.509674 0.457185 1.130778 0.145 Uiso 0.376(13) 1 calc R U P H 4
C75' C 1.6243(12) 0.451(3) 1.1432(14) 0.124(6) Uani 0.376(13) 1 d D U P H 4
H75C H 1.641054 0.508766 1.181774 0.149 Uiso 0.376(13) 1 calc R U P H 4
H75D H 1.633009 0.384658 1.173433 0.149 Uiso 0.376(13) 1 calc R U P H 4
C76' C 1.6824(14) 0.450(2) 1.1050(14) 0.095(5) Uani 0.376(13) 1 d D U P H 4
H76C H 1.687153 0.522798 1.089964 0.114 Uiso 0.376(13) 1 calc R U P H 4
H76D H 1.656807 0.408848 1.055714 0.114 Uiso 0.376(13) 1 calc R U P H 4
C77' C 1.7717(12) 0.404(3) 1.1526(15) 0.103(6) Uani 0.376(13) 1 d D U P H 4
H77' H 1.772643 0.331926 1.132074 0.124 Uiso 0.376(13) 1 calc R U P H 4
C78' C 1.828(3) 0.474(3) 1.132(3) 0.127(13) Uani 0.376(13) 1 d D U P H 4
H78D H 1.805795 0.482515 1.074926 0.190 Uiso 0.376(13) 1 calc R U P H 4
H78E H 1.832983 0.543230 1.156484 0.190 Uiso 0.376(13) 1 calc R U P H 4
H78F H 1.880113 0.440965 1.151311 0.190 Uiso 0.376(13) 1 calc R U P H 4
C79' C 1.814(4) 0.398(4) 1.245(2) 0.140(13) Uani 0.376(13) 1 d D U P H 4
H79D H 1.782892 0.354661 1.263482 0.210 Uiso 0.376(13) 1 calc R U P H 4
H79E H 1.867006 0.366550 1.261480 0.210 Uiso 0.376(13) 1 calc R U P H 4
H79F H 1.819876 0.468815 1.266653 0.210 Uiso 0.376(13) 1 calc R U P H 4
C80 C 1.4676(5) 0.2935(7) 1.0667(5) 0.136(3) Uani 1 1 d . . . . .
H80A H 1.423822 0.249483 1.031219 0.204 Uiso 1 1 calc R U . . .
H80B H 1.516516 0.252010 1.088873 0.204 Uiso 1 1 calc R U . . .
H80C H 1.455743 0.319506 1.109055 0.204 Uiso 1 1 calc R U . . .
C81 C 1.3501(5) 0.3259(7) 0.8499(4) 0.118(3) Uani 1 1 d . . . . .
H81A H 1.380428 0.372656 0.831986 0.177 Uiso 1 1 calc R U . . .
H81B H 1.383251 0.265960 0.877744 0.177 Uiso 1 1 calc R U . . .
H81C H 1.303043 0.300544 0.804632 0.177 Uiso 1 1 calc R U . . .
C82 C 1.0839(4) 0.2562(6) 0.6881(4) 0.105(2) Uani 1 1 d . . . . .
H82A H 1.113044 0.194918 0.718094 0.158 Uiso 1 1 calc R U . . .
H82B H 1.034909 0.232944 0.644011 0.158 Uiso 1 1 calc R U . . .
H82C H 1.116690 0.294446 0.668209 0.158 Uiso 1 1 calc R U . . .
N3 N 0.6707(4) 0.3188(5) 0.5439(4) 0.0802(15) Uani 1 1 d D . . . .
N4 N 0.2949(3) 0.5783(5) 0.4517(4) 0.0968(19) Uani 1 1 d . . . . .
O3 O 0.7366(3) 0.4602(5) 0.6273(4) 0.125(2) Uani 1 1 d . . . . .
O4 O 0.8029(3) 0.3186(4) 0.6048(3) 0.1007(15) Uani 1 1 d . . . . .
H3N H 0.678(3) 0.255(3) 0.531(3) 0.058(17) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C3 C2 C1 111.2(13) . . ?
C3 C2 S1' 114.5(8) . . ?
C3 C2 H2 124.4 . . ?
C1 C2 H2 124.4 . . ?
C4 C3 C2 109.0(6) . . ?
C4 C3 C5 121.8(6) . . ?
C2 C3 C5 129.0(6) . . ?
C3 C4 C1' 110.2(15) . . ?
C3 C4 S1 115.0(6) . . ?
C3 C4 H4 122.5 . . ?
S1 C4 H4 122.5 . . ?
C2 C1 S1 111(2) . . ?
C2 C1 H1 124.7 . . ?
S1 C1 H1 124.7 . . ?
C1 S1 C4 93.9(15) . . ?
C2 S1' C1' 95(2) . . ?
C4 C1' S1' 110(3) . . ?
C4 C1' H1' 125.0 . . ?
S1' C1' H1' 125.0 . . ?
C6 C5 C3 130.7(6) . . ?
C6 C5 H5 114.7 . . ?
C3 C5 H5 114.7 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 C8 124.8(5) . . ?
C7 C6 C8 115.0(5) . . ?
N1 C7 C6 178.3(8) . . ?
C9 C8 C13 117.3(6) . . ?
C9 C8 C6 121.7(5) . . ?
C13 C8 C6 120.8(5) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 N2 123.8(6) . . ?
C10 C11 N2 117.8(5) . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 121.9(5) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O1 C14 O2 126.4(7) . . ?
O1 C14 N2 126.8(7) . . ?
O2 C14 N2 106.8(6) . . ?
O2 C15 C16 111.5(6) . . ?
O2 C15 C20 106.8(5) . . ?
C16 C15 C20 109.9(5) . . ?
O2 C15 H15 109.6 . . ?
C16 C15 H15 109.6 . . ?
C20 C15 H15 109.6 . . ?
C15 C16 C17 109.6(6) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 114.9(5) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 108.6(5) . . ?
C19 C18 C41 108.2(5) . . ?
C17 C18 C41 109.3(5) . . ?
C19 C18 C24 109.0(5) . . ?
C17 C18 C24 109.7(5) . . ?
C41 C18 C24 112.0(5) . . ?
C21 C19 C20 121.1(5) . . ?
C21 C19 C18 124.0(6) . . ?
C20 C19 C18 114.9(5) . . ?
C19 C20 C15 113.0(5) . . ?
C19 C20 H20A 109.0 . . ?
C15 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C15 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C19 C21 C22 124.6(5) . . ?
C19 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
C21 C22 C23 112.2(5) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C28 110.1(5) . . ?
C22 C23 C24 109.4(5) . . ?
C28 C23 C24 110.6(4) . . ?
C22 C23 H23 108.9 . . ?
C28 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
C23 C24 C25 113.1(5) . . ?
C23 C24 C18 112.8(4) . . ?
C25 C24 C18 111.9(5) . . ?
C23 C24 H24 106.1 . . ?
C25 C24 H24 106.1 . . ?
C18 C24 H24 106.1 . . ?
C24 C25 C26 113.2(5) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 113.0(5) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 106.3(5) . . ?
C26 C27 C40 109.6(6) . . ?
C28 C27 C40 112.3(5) . . ?
C26 C27 C31 117.3(5) . . ?
C28 C27 C31 100.3(5) . . ?
C40 C27 C31 110.6(5) . . ?
C29 C28 C23 119.2(5) . . ?
C29 C28 C27 104.7(5) . . ?
C23 C28 C27 114.3(5) . . ?
C29 C28 H28 105.9 . . ?
C23 C28 H28 105.9 . . ?
C27 C28 H28 105.9 . . ?
C28 C29 C30 104.5(5) . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C31 C30 C29 107.2(5) . . ?
C31 C30 H30A 110.3 . . ?
C29 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 C30 111.9(6) . . ?
C32 C31 C27 118.8(5) . . ?
C30 C31 C27 103.6(5) . . ?
C32 C31 H31 107.3 . . ?
C30 C31 H31 107.3 . . ?
C27 C31 H31 107.3 . . ?
C33 C32 C31 111.3(6) . . ?
C33 C32 C39 110.4(7) . . ?
C31 C32 C39 112.2(7) . . ?
C33 C32 H32 107.6 . . ?
C31 C32 H32 107.6 . . ?
C39 C32 H32 107.6 . . ?
C34 C33 C32 112.2(9) . . ?
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 . . ?
C35 C34 C33 124.1(12) . . ?
C35 C34 H34A 106.3 . . ?
C33 C34 H34A 106.3 . . ?
C35 C34 H34B 106.3 . . ?
C33 C34 H34B 106.3 . . ?
H34A C34 H34B 106.4 . . ?
C34 C35 C36 135.5(15) . . ?
C34 C35 C36' 122(2) . . ?
C34 C35 H35A 103.3 . . ?
C36 C35 H35A 103.3 . . ?
C34 C35 H35B 103.3 . . ?
C36 C35 H35B 103.3 . . ?
H35A C35 H35B 105.2 . . ?
C38 C36 C35 118.9(17) . . ?
C38 C36 C37 121.8(16) . . ?
C35 C36 C37 119.0(16) . . ?
C38 C36 H36 91.7 . . ?
C35 C36 H36 91.7 . . ?
C37 C36 H36 91.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37' C36' C38' 118(3) . . ?
C37' C36' C35 116(3) . . ?
C38' C36' C35 105(3) . . ?
C37' C36' H36' 105.4 . . ?
C38' C36' H36' 105.4 . . ?
C35 C36' H36' 105.4 . . ?
C36' C37' H37D 109.5 . . ?
C36' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C36' C38' H38D 109.5 . . ?
C36' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C36' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C40 H40A 109.5 . . ?
C27 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C27 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C41 H41A 109.5 . . ?
C18 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C18 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 N2 C11 128.9(5) . . ?
C14 N2 H2N 111(4) . . ?
C11 N2 H2N 119(4) . . ?
C14 O2 C15 117.5(5) . . ?
C43 C42 S2 111(2) . . ?
C43 C42 H42 124.6 . . ?
S2 C42 H42 124.6 . . ?
C42 S2 C45 93.3(12) . . ?
C43 S2' C42' 92(2) . . ?
C45 C42' S2' 111(3) . . ?
C45 C42' H42' 124.3 . . ?
S2' C42' H42' 124.3 . . ?
C44 C43 C42 113.5(14) . . ?
C44 C43 S2' 113.6(10) . . ?
C44 C43 H43 123.3 . . ?
C42 C43 H43 123.3 . . ?
C43 C44 C45 110.6(7) . . ?
C43 C44 C46 128.9(7) . . ?
C45 C44 C46 120.5(8) . . ?
C44 C45 C42' 106.6(18) . . ?
C44 C45 S2 111.8(7) . . ?
C44 C45 H45 124.1 . . ?
S2 C45 H45 124.1 . . ?
C47 C46 C44 130.3(7) . . ?
C47 C46 H46 114.8 . . ?
C44 C46 H46 114.8 . . ?
C46 C47 C48 119.5(6) . . ?
C46 C47 C49 125.5(6) . . ?
C48 C47 C49 115.0(5) . . ?
N4 C48 C47 176.3(8) . . ?
C50 C49 C54 116.1(6) . . ?
C50 C49 C47 122.1(6) . . ?
C54 C49 C47 121.8(6) . . ?
C51 C50 C49 122.0(6) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 121.4(6) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 N3 123.9(6) . . ?
C53 C52 C51 117.6(6) . . ?
N3 C52 C51 118.5(6) . . ?
C54 C53 C52 119.7(6) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C49 123.2(6) . . ?
C53 C54 H54 118.4 . . ?
C49 C54 H54 118.4 . . ?
O3 C55 O4 125.2(7) . . ?
O3 C55 N3 126.9(8) . . ?
O4 C55 N3 107.9(7) . . ?
O4 C56 C57 109.1(6) . . ?
O4 C56 C61 106.1(6) . . ?
C57 C56 C61 110.3(6) . . ?
O4 C56 H56 110.4 . . ?
C57 C56 H56 110.4 . . ?
C61 C56 H56 110.4 . . ?
C56 C57 C58 110.9(5) . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C62 C58 C59 122.7(6) . . ?
C62 C58 C57 119.9(6) . . ?
C59 C58 C57 117.4(5) . . ?
C58 C59 C60 109.6(5) . . ?
C58 C59 C65 110.0(5) . . ?
C60 C59 C65 108.8(5) . . ?
C58 C59 C82 107.0(5) . . ?
C60 C59 C82 110.2(6) . . ?
C65 C59 C82 111.2(5) . . ?
C59 C60 C61 113.5(5) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C56 C61 C60 110.3(6) . . ?
C56 C61 H61A 109.6 . . ?
C60 C61 H61A 109.6 . . ?
C56 C61 H61B 109.6 . . ?
C60 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C58 C62 C63 126.0(6) . . ?
C58 C62 H62 117.0 . . ?
C63 C62 H62 117.0 . . ?
C62 C63 C64 111.7(5) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C69 C64 C65 110.9(5) . . ?
C69 C64 C63 111.1(5) . . ?
C65 C64 C63 109.7(5) . . ?
C69 C64 H64 108.4 . . ?
C65 C64 H64 108.4 . . ?
C63 C64 H64 108.4 . . ?
C64 C65 C59 112.5(4) . . ?
C64 C65 C66 113.0(5) . . ?
C59 C65 C66 113.8(4) . . ?
C64 C65 H65 105.5 . . ?
C59 C65 H65 105.5 . . ?
C66 C65 H65 105.5 . . ?
C67 C66 C65 114.0(5) . . ?
C67 C66 H66A 108.7 . . ?
C65 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C68 C67 C66 112.7(5) . . ?
C68 C67 H67A 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 C69 105.9(5) . . ?
C67 C68 C81 111.2(6) . . ?
C69 C68 C81 111.3(5) . . ?
C67 C68 C72 117.0(5) . . ?
C69 C68 C72 100.6(5) . . ?
C81 C68 C72 110.3(5) . . ?
C64 C69 C70 118.4(5) . . ?
C64 C69 C68 115.6(5) . . ?
C70 C69 C68 105.1(5) . . ?
C64 C69 H69 105.5 . . ?
C70 C69 H69 105.5 . . ?
C68 C69 H69 105.5 . . ?
C69 C70 C71 103.5(5) . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70B 111.1 . . ?
C71 C70 H70B 111.1 . . ?
H70A C70 H70B 109.0 . . ?
C70 C71 C72 107.6(6) . . ?
C70 C71 H71A 110.2 . . ?
C72 C71 H71A 110.2 . . ?
C70 C71 H71B 110.2 . . ?
C72 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C73 C72 C68 119.9(6) . . ?
C73 C72 C71 113.6(6) . . ?
C68 C72 C71 103.3(5) . . ?
C73 C72 H72 106.4 . . ?
C68 C72 H72 106.4 . . ?
C71 C72 H72 106.4 . . ?
C74 C73 C80 114.8(10) . . ?
C74 C73 C72 112.1(10) . . ?
C80 C73 C72 111.4(6) . . ?
C80 C73 C74' 98.3(17) . . ?
C72 C73 C74' 108.2(14) . . ?
C74 C73 H73 106.0 . . ?
C80 C73 H73 106.0 . . ?
C72 C73 H73 106.0 . . ?
C73 C74 C75 110.5(15) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 C76 107.9(13) . . ?
C74 C75 H75A 110.1 . . ?
C76 C75 H75A 110.1 . . ?
C74 C75 H75B 110.1 . . ?
C76 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
C77 C76 C75 120.3(14) . . ?
C77 C76 H76A 107.2 . . ?
C75 C76 H76A 107.2 . . ?
C77 C76 H76B 107.2 . . ?
C75 C76 H76B 107.2 . . ?
H76A C76 H76B 106.9 . . ?
C76 C77 C78 117.7(17) . . ?
C76 C77 C79 108.0(18) . . ?
C78 C77 C79 105(2) . . ?
C76 C77 H77 108.7 . . ?
C78 C77 H77 108.7 . . ?
C79 C77 H77 108.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75' C74' C73 126(3) . . ?
C75' C74' H74C 105.8 . . ?
C73 C74' H74C 105.8 . . ?
C75' C74' H74D 105.8 . . ?
C73 C74' H74D 105.8 . . ?
H74C C74' H74D 106.2 . . ?
C76' C75' C74' 122(2) . . ?
C76' C75' H75C 106.9 . . ?
C74' C75' H75C 106.9 . . ?
C76' C75' H75D 106.9 . . ?
C74' C75' H75D 106.9 . . ?
H75C C75' H75D 106.7 . . ?
C75' C76' C77' 120.5(19) . . ?
C75' C76' H76C 107.2 . . ?
C77' C76' H76C 107.2 . . ?
C75' C76' H76D 107.2 . . ?
C77' C76' H76D 107.2 . . ?
H76C C76' H76D 106.8 . . ?
C78' C77' C79' 104(4) . . ?
C78' C77' C76' 108(3) . . ?
C79' C77' C76' 123(3) . . ?
C78' C77' H77' 107.5 . . ?
C79' C77' H77' 107.5 . . ?
C76' C77' H77' 107.5 . . ?
C77' C78' H78D 109.5 . . ?
C77' C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
C77' C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
C77' C79' H79D 109.5 . . ?
C77' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C77' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C68 C81 H81A 109.5 . . ?
C68 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C68 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C59 C82 H82A 109.5 . . ?
C59 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C59 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C55 N3 C52 130.4(6) . . ?
C55 N3 H3N 118(4) . . ?
C52 N3 H3N 110(4) . . ?
C55 O4 C56 118.9(6) . . ?
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
C2 C3 1.422(9) . ?
C2 C1 1.48(4) . ?
C2 S1' 1.605(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(9) . ?
C3 C5 1.436(8) . ?
C4 C1' 1.48(4) . ?
C4 S1 1.654(11) . ?
C4 H4 0.9300 . ?
C1 S1 1.66(3) . ?
C1 H1 0.9300 . ?
S1' C1' 1.63(3) . ?
C1' H1' 0.9300 . ?
C5 C6 1.356(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(9) . ?
C6 C8 1.500(8) . ?
C7 N1 1.143(8) . ?
C8 C9 1.391(7) . ?
C8 C13 1.404(8) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(8) . ?
C11 N2 1.404(8) . ?
C12 C13 1.403(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O1 1.192(7) . ?
C14 O2 1.353(8) . ?
C14 N2 1.375(9) . ?
C15 O2 1.458(8) . ?
C15 C16 1.511(8) . ?
C15 C20 1.530(8) . ?
C15 H15 0.9800 . ?
C16 C17 1.530(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.551(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(7) . ?
C18 C41 1.558(8) . ?
C18 C24 1.586(8) . ?
C19 C21 1.340(8) . ?
C19 C20 1.515(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.512(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.533(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.535(8) . ?
C23 C24 1.536(8) . ?
C23 H23 0.9800 . ?
C24 C25 1.550(8) . ?
C24 H24 0.9800 . ?
C25 C26 1.561(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.537(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.544(8) . ?
C27 C40 1.551(8) . ?
C27 C31 1.585(9) . ?
C28 C29 1.527(8) . ?
C28 H28 0.9800 . ?
C29 C30 1.550(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.550(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.534(9) . ?
C31 H31 0.9800 . ?
C32 C33 1.523(11) . ?
C32 C39 1.559(11) . ?
C32 H32 0.9800 . ?
C33 C34 1.511(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.279(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.485(15) . ?
C35 C36' 1.53(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C38 1.42(2) . ?
C36 C37 1.49(2) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36' C37' 1.49(3) . ?
C36' C38' 1.50(3) . ?
C36' H36' 0.9800 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N2 H2N 0.83(3) . ?
C42 C43 1.42(3) . ?
C42 S2 1.66(3) . ?
C42 H42 0.9300 . ?
S2 C45 1.715(10) . ?
S2' C43 1.62(2) . ?
S2' C42' 1.64(3) . ?
C42' C45 1.44(3) . ?
C42' H42' 0.9300 . ?
C43 C44 1.395(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.399(10) . ?
C44 C46 1.459(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.359(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.427(9) . ?
C47 C49 1.485(9) . ?
C48 N4 1.162(8) . ?
C49 C50 1.376(8) . ?
C49 C54 1.405(9) . ?
C50 C51 1.369(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.400(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.395(8) . ?
C52 N3 1.395(8) . ?
C53 C54 1.367(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 O3 1.225(9) . ?
C55 O4 1.347(9) . ?
C55 N3 1.358(9) . ?
C56 O4 1.469(8) . ?
C56 C57 1.506(9) . ?
C56 C61 1.515(10) . ?
C56 H56 0.9800 . ?
C57 C58 1.530(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C62 1.340(8) . ?
C58 C59 1.514(8) . ?
C59 C60 1.517(8) . ?
C59 C65 1.557(8) . ?
C59 C82 1.566(8) . ?
C60 C61 1.546(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.500(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.549(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C69 1.528(8) . ?
C64 C65 1.539(7) . ?
C64 H64 0.9800 . ?
C65 C66 1.560(7) . ?
C65 H65 0.9800 . ?
C66 C67 1.549(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.526(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.552(8) . ?
C68 C81 1.555(9) . ?
C68 C72 1.561(9) . ?
C69 C70 1.542(9) . ?
C69 H69 0.9800 . ?
C70 C71 1.558(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.565(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.555(9) . ?
C72 H72 0.9800 . ?
C73 C74 1.510(17) . ?
C73 C80 1.548(11) . ?
C73 C74' 1.58(2) . ?
C73 H73 0.9800 . ?
C74 C75 1.543(18) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.556(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.492(16) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.54(2) . ?
C77 C79 1.56(2) . ?
C77 H77 0.9800 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C74' C75' 1.52(2) . ?
C74' H74C 0.9700 . ?
C74' H74D 0.9700 . ?
C75' C76' 1.52(2) . ?
C75' H75C 0.9700 . ?
C75' H75D 0.9700 . ?
C76' C77' 1.59(2) . ?
C76' H76C 0.9700 . ?
C76' H76D 0.9700 . ?
C77' C78' 1.52(3) . ?
C77' C79' 1.54(3) . ?
C77' H77' 0.9800 . ?
C78' H78D 0.9600 . ?
C78' H78E 0.9600 . ?
C78' H78F 0.9600 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N3 H3N 0.85(3) . ?
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
C2 H2^e N1 0.93 2.60 3.375(10) 140.7 . yes
C12 H12 O1 0.93 2.35 2.949(8) 122.1 . yes
N2 H2N N1 0.83(3) 2.31(4) 3.032(8) 147(5) 2_556 yes
C43 H43^g N4 0.93 2.61 3.398(10) 143.2 . yes
C53 H53 O3 0.93 2.39 2.984(9) 121.5 . yes
N3 H3N N4 0.85(3) 2.26(3) 3.060(9) 157(5) 2_646 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
C1 C2 C3 C4 3(3) . . . . ?
S1' C2 C3 C4 -0.8(14) . . . . ?
C1 C2 C3 C5 -172(3) . . . . ?
S1' C2 C3 C5 -176.1(13) . . . . ?
C2 C3 C4 C1' 7(3) . . . . ?
C5 C3 C4 C1' -177(3) . . . . ?
C2 C3 C4 S1 -1.0(8) . . . . ?
C5 C3 C4 S1 174.7(6) . . . . ?
C3 C2 C1 S1 -5(4) . . . . ?
C2 C1 S1 C4 3(4) . . . . ?
C3 C4 S1 C1 -1(2) . . . . ?
C3 C2 S1' C1' -5(3) . . . . ?
C3 C4 C1' S1' -11(4) . . . . ?
C2 S1' C1' C4 9(4) . . . . ?
C4 C3 C5 C6 179.9(7) . . . . ?
C2 C3 C5 C6 -5.4(12) . . . . ?
C3 C5 C6 C7 -3.7(11) . . . . ?
C3 C5 C6 C8 172.1(6) . . . . ?
C5 C6 C8 C9 -16.3(9) . . . . ?
C7 C6 C8 C9 159.7(6) . . . . ?
C5 C6 C8 C13 168.7(6) . . . . ?
C7 C6 C8 C13 -15.3(8) . . . . ?
C13 C8 C9 C10 -1.0(9) . . . . ?
C6 C8 C9 C10 -176.2(5) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C9 C10 C11 N2 -180.0(5) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
N2 C11 C12 C13 179.8(6) . . . . ?
C9 C8 C13 C12 0.9(9) . . . . ?
C6 C8 C13 C12 176.0(6) . . . . ?
C11 C12 C13 C8 -0.1(10) . . . . ?
O2 C15 C16 C17 175.5(5) . . . . ?
C20 C15 C16 C17 57.3(7) . . . . ?
C15 C16 C17 C18 -57.7(7) . . . . ?
C16 C17 C18 C19 51.1(7) . . . . ?
C16 C17 C18 C41 -66.8(7) . . . . ?
C16 C17 C18 C24 170.0(5) . . . . ?
C17 C18 C19 C21 132.3(6) . . . . ?
C41 C18 C19 C21 -109.1(7) . . . . ?
C24 C18 C19 C21 12.9(8) . . . . ?
C17 C18 C19 C20 -47.5(7) . . . . ?
C41 C18 C19 C20 71.0(7) . . . . ?
C24 C18 C19 C20 -167.0(5) . . . . ?
C21 C19 C20 C15 -127.8(7) . . . . ?
C18 C19 C20 C15 52.1(7) . . . . ?
O2 C15 C20 C19 -176.7(5) . . . . ?
C16 C15 C20 C19 -55.7(8) . . . . ?
C20 C19 C21 C22 -178.2(6) . . . . ?
C18 C19 C21 C22 1.9(10) . . . . ?
C19 C21 C22 C23 14.5(9) . . . . ?
C21 C22 C23 C28 -166.6(5) . . . . ?
C21 C22 C23 C24 -44.8(7) . . . . ?
C22 C23 C24 C25 -169.6(5) . . . . ?
C28 C23 C24 C25 -48.2(6) . . . . ?
C22 C23 C24 C18 62.1(6) . . . . ?
C28 C23 C24 C18 -176.4(4) . . . . ?
C19 C18 C24 C23 -44.7(6) . . . . ?
C17 C18 C24 C23 -163.4(5) . . . . ?
C41 C18 C24 C23 75.0(6) . . . . ?
C19 C18 C24 C25 -173.6(5) . . . . ?
C17 C18 C24 C25 67.7(6) . . . . ?
C41 C18 C24 C25 -53.9(7) . . . . ?
C23 C24 C25 C26 46.3(8) . . . . ?
C18 C24 C25 C26 175.0(5) . . . . ?
C24 C25 C26 C27 -51.8(8) . . . . ?
C25 C26 C27 C28 56.4(7) . . . . ?
C25 C26 C27 C40 -65.2(7) . . . . ?
C25 C26 C27 C31 167.6(5) . . . . ?
C22 C23 C28 C29 -56.6(7) . . . . ?
C24 C23 C28 C29 -177.6(5) . . . . ?
C22 C23 C28 C27 178.6(5) . . . . ?
C24 C23 C28 C27 57.6(6) . . . . ?
C26 C27 C28 C29 167.1(5) . . . . ?
C40 C27 C28 C29 -73.0(7) . . . . ?
C31 C27 C28 C29 44.4(5) . . . . ?
C26 C27 C28 C23 -60.7(6) . . . . ?
C40 C27 C28 C23 59.2(7) . . . . ?
C31 C27 C28 C23 176.6(4) . . . . ?
C23 C28 C29 C30 -162.9(5) . . . . ?
C27 C28 C29 C30 -33.6(6) . . . . ?
C28 C29 C30 C31 8.7(7) . . . . ?
C29 C30 C31 C32 147.6(6) . . . . ?
C29 C30 C31 C27 18.5(6) . . . . ?
C26 C27 C31 C32 82.6(7) . . . . ?
C28 C27 C31 C32 -162.8(6) . . . . ?
C40 C27 C31 C32 -44.1(8) . . . . ?
C26 C27 C31 C30 -152.5(5) . . . . ?
C28 C27 C31 C30 -37.9(6) . . . . ?
C40 C27 C31 C30 80.8(6) . . . . ?
C30 C31 C32 C33 55.3(9) . . . . ?
C27 C31 C32 C33 176.0(7) . . . . ?
C30 C31 C32 C39 179.4(6) . . . . ?
C27 C31 C32 C39 -59.9(9) . . . . ?
C31 C32 C33 C34 -158.8(9) . . . . ?
C39 C32 C33 C34 76.0(11) . . . . ?
C32 C33 C34 C35 132.4(17) . . . . ?
C33 C34 C35 C36 -177(2) . . . . ?
C33 C34 C35 C36' 172(2) . . . . ?
C34 C35 C36 C38 161(3) . . . . ?
C34 C35 C36 C37 -13(4) . . . . ?
C34 C35 C36' C37' -118(4) . . . . ?
C34 C35 C36' C38' 110(4) . . . . ?
O1 C14 N2 C11 7.9(12) . . . . ?
O2 C14 N2 C11 -171.7(6) . . . . ?
C12 C11 N2 C14 -2.5(10) . . . . ?
C10 C11 N2 C14 177.8(6) . . . . ?
O1 C14 O2 C15 -8.9(10) . . . . ?
N2 C14 O2 C15 170.8(5) . . . . ?
C16 C15 O2 C14 92.2(7) . . . . ?
C20 C15 O2 C14 -147.8(5) . . . . ?
C43 C42 S2 C45 -1(4) . . . . ?
C43 S2' C42' C45 23(3) . . . . ?
S2 C42 C43 C44 2(5) . . . . ?
C42' S2' C43 C44 -13(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
S2' C43 C44 C45 -0.3(19) . . . . ?
C42 C43 C44 C46 177(3) . . . . ?
S2' C43 C44 C46 178.2(18) . . . . ?
C43 C44 C45 C42' 16(2) . . . . ?
C46 C44 C45 C42' -162(2) . . . . ?
C43 C44 C45 S2 0.3(9) . . . . ?
C46 C44 C45 S2 -178.3(6) . . . . ?
S2' C42' C45 C44 -26(3) . . . . ?
C42 S2 C45 C44 1(2) . . . . ?
C43 C44 C46 C47 1.0(14) . . . . ?
C45 C44 C46 C47 179.3(7) . . . . ?
C44 C46 C47 C48 5.4(11) . . . . ?
C44 C46 C47 C49 -171.7(7) . . . . ?
C46 C47 C49 C50 16.9(10) . . . . ?
C48 C47 C49 C50 -160.2(6) . . . . ?
C46 C47 C49 C54 -167.2(6) . . . . ?
C48 C47 C49 C54 15.6(8) . . . . ?
C54 C49 C50 C51 -0.5(9) . . . . ?
C47 C49 C50 C51 175.5(6) . . . . ?
C49 C50 C51 C52 0.2(10) . . . . ?
C50 C51 C52 C53 0.5(9) . . . . ?
C50 C51 C52 N3 -179.7(6) . . . . ?
N3 C52 C53 C54 179.4(6) . . . . ?
C51 C52 C53 C54 -0.8(9) . . . . ?
C52 C53 C54 C49 0.5(10) . . . . ?
C50 C49 C54 C53 0.2(10) . . . . ?
C47 C49 C54 C53 -175.9(6) . . . . ?
O4 C56 C57 C58 -171.1(6) . . . . ?
C61 C56 C57 C58 -54.9(8) . . . . ?
C56 C57 C58 C62 -130.5(7) . . . . ?
C56 C57 C58 C59 50.2(8) . . . . ?
C62 C58 C59 C60 134.4(7) . . . . ?
C57 C58 C59 C60 -46.4(7) . . . . ?
C62 C58 C59 C65 14.8(8) . . . . ?
C57 C58 C59 C65 -166.0(5) . . . . ?
C62 C58 C59 C82 -106.1(7) . . . . ?
C57 C58 C59 C82 73.1(7) . . . . ?
C58 C59 C60 C61 49.1(8) . . . . ?
C65 C59 C60 C61 169.5(6) . . . . ?
C82 C59 C60 C61 -68.4(8) . . . . ?
O4 C56 C61 C60 177.4(6) . . . . ?
C57 C56 C61 C60 59.3(8) . . . . ?
C59 C60 C61 C56 -57.6(9) . . . . ?
C59 C58 C62 C63 2.3(10) . . . . ?
C57 C58 C62 C63 -176.9(6) . . . . ?
C58 C62 C63 C64 11.8(9) . . . . ?
C62 C63 C64 C69 -164.8(5) . . . . ?
C62 C63 C64 C65 -41.9(7) . . . . ?
C69 C64 C65 C59 -175.7(4) . . . . ?
C63 C64 C65 C59 61.3(6) . . . . ?
C69 C64 C65 C66 -45.1(6) . . . . ?
C63 C64 C65 C66 -168.1(5) . . . . ?
C58 C59 C65 C64 -46.4(6) . . . . ?
C60 C59 C65 C64 -166.5(5) . . . . ?
C82 C59 C65 C64 71.9(6) . . . . ?
C58 C59 C65 C66 -176.6(5) . . . . ?
C60 C59 C65 C66 63.3(7) . . . . ?
C82 C59 C65 C66 -58.3(7) . . . . ?
C64 C65 C66 C67 45.2(7) . . . . ?
C59 C65 C66 C67 175.1(5) . . . . ?
C65 C66 C67 C68 -52.8(7) . . . . ?
C66 C67 C68 C69 57.1(7) . . . . ?
C66 C67 C68 C81 -64.0(7) . . . . ?
C66 C67 C68 C72 168.1(5) . . . . ?
C65 C64 C69 C70 -178.6(5) . . . . ?
C63 C64 C69 C70 -56.4(8) . . . . ?
C65 C64 C69 C68 55.4(6) . . . . ?
C63 C64 C69 C68 177.6(5) . . . . ?
C67 C68 C69 C64 -60.5(6) . . . . ?
C81 C68 C69 C64 60.5(8) . . . . ?
C72 C68 C69 C64 177.3(5) . . . . ?
C67 C68 C69 C70 167.0(5) . . . . ?
C81 C68 C69 C70 -72.1(7) . . . . ?
C72 C68 C69 C70 44.8(6) . . . . ?
C64 C69 C70 C71 -162.6(6) . . . . ?
C68 C69 C70 C71 -31.7(7) . . . . ?
C69 C70 C71 C72 6.3(8) . . . . ?
C67 C68 C72 C73 79.0(8) . . . . ?
C69 C68 C72 C73 -167.0(6) . . . . ?
C81 C68 C72 C73 -49.4(8) . . . . ?
C67 C68 C72 C71 -153.5(5) . . . . ?
C69 C68 C72 C71 -39.4(6) . . . . ?
C81 C68 C72 C71 78.2(7) . . . . ?
C70 C71 C72 C73 152.5(6) . . . . ?
C70 C71 C72 C68 21.0(7) . . . . ?
C68 C72 C73 C74 170.4(10) . . . . ?
C71 C72 C73 C74 47.7(12) . . . . ?
C68 C72 C73 C80 -59.5(9) . . . . ?
C71 C72 C73 C80 177.8(7) . . . . ?
C68 C72 C73 C74' -166.4(16) . . . . ?
C71 C72 C73 C74' 71.0(17) . . . . ?
C80 C73 C74 C75 63.7(15) . . . . ?
C72 C73 C74 C75 -168.0(11) . . . . ?
C73 C74 C75 C76 -178.8(16) . . . . ?
C74 C75 C76 C77 -169.2(14) . . . . ?
C75 C76 C77 C78 60(3) . . . . ?
C75 C76 C77 C79 -59(2) . . . . ?
C80 C73 C74' C75' 81(3) . . . . ?
C72 C73 C74' C75' -163(3) . . . . ?
C73 C74' C75' C76' 54(5) . . . . ?
C74' C75' C76' C77' -162(3) . . . . ?
C75' C76' C77' C78' -142(3) . . . . ?
C75' C76' C77' C79' -23(5) . . . . ?
O3 C55 N3 C52 -6.0(13) . . . . ?
O4 C55 N3 C52 173.6(6) . . . . ?
C53 C52 N3 C55 2.1(11) . . . . ?
C51 C52 N3 C55 -177.8(7) . . . . ?
O3 C55 O4 C56 10.7(11) . . . . ?
N3 C55 O4 C56 -169.0(6) . . . . ?
C57 C56 O4 C55 -105.1(7) . . . . ?
C61 C56 O4 C55 136.1(7) . . . . ?
