#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:17:38 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241202.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_7241202
loop_
_publ_author_name
'Asano, Akiko'
'Minoura, Katsuhiko'
'Kojima, Yuki'
'Yoshii, Taishi'
'Ito, Ryoya'
'Yamada, Takeshi'
'Kato, Takuma'
'Doi, Mitsunobu'
_publ_section_title
;
 NMR-based quantitative studies of the conformational equilibrium between
 their square and folded forms of ascidiacyclamide and its analogues
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              33317
_journal_page_last               33326
_journal_paper_doi               10.1039/D0RA07396B
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C37 H54 N8 O6 S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H68 N10 O8 S2'
_chemical_formula_weight         917.20
_chemical_name_systematic        '[Tbu]ASC'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.703(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9799(6)
_cell_length_b                   12.1900(7)
_cell_length_c                   15.9375(8)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.0830
_cell_measurement_theta_min      5.4090
_cell_volume                     2460.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku P200'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13264
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.729
_diffrn_reflns_theta_min         2.842
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CryslisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²+8.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2599
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.652
_reflns_Friedel_fraction_max     0.652
_reflns_number_gt                5358
_reflns_number_total             7422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra07396b2.cif
_cod_data_source_block           171108tbuasc
_cod_depositor_comments
'Adding full bibliography for 7241202--7241204.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7241202
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.500000 0.273(4) 0.249(5) 0.041(4) Uani 0.5 1 d . U P A 1
O1A O 0.500000 0.460(3) 0.244(2) 0.035(5) Uani 0.5 1 d . U P A 1
C1A C 0.5051(10) 0.3627(13) 0.2853(9) 0.037(3) Uani 0.5 1 d . U P A 1
H1A H 0.513047 0.363211 0.344758 0.044 Uiso 0.5 1 calc R U P A 1
C2A C 0.4964(16) 0.1645(15) 0.2911(11) 0.060(4) Uani 0.5 1 d . U P A 1
H2A1 H 0.476324 0.174434 0.345056 0.090 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.564879 0.130801 0.300817 0.090 Uiso 0.5 1 calc R U P A 1
H2A3 H 0.445741 0.118222 0.254510 0.090 Uiso 0.5 1 calc R U P A 1
C3A C 0.4810(12) 0.2649(13) 0.1496(7) 0.041(3) Uani 0.5 1 d . U P A 1
H3A1 H 0.470715 0.337106 0.125065 0.061 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.419289 0.221216 0.128062 0.061 Uiso 0.5 1 calc R U P A 1
H3A3 H 0.541101 0.231410 0.134113 0.061 Uiso 0.5 1 calc R U P A 1
O1C O 0.9575(16) 0.9209(17) 0.3342(12) 0.120(4) Uani 0.5 1 d D U P B 1
C1C C 0.944(3) 0.808(2) 0.3255(18) 0.120(3) Uani 0.5 1 d D U P B 1
H1C H 0.924180 0.764082 0.366848 0.144 Uiso 0.5 1 calc R U P B 1
N1C N 0.9650(19) 0.7653(19) 0.2468(15) 0.120(3) Uani 0.5 1 d D U P B 1
C2C C 1.026(2) 0.662(2) 0.2716(19) 0.119(4) Uani 0.5 1 d D U P B 1
H2C1 H 0.979691 0.606905 0.285673 0.179 Uiso 0.5 1 calc R U P B 1
H2C2 H 1.082062 0.675869 0.320681 0.179 Uiso 0.5 1 calc R U P B 1
H2C3 H 1.054767 0.637423 0.224466 0.179 Uiso 0.5 1 calc R U P B 1
C3C C 0.981(2) 0.837(2) 0.1821(17) 0.121(4) Uani 0.5 1 d D U P B 1
H3C1 H 0.949657 0.907131 0.189355 0.182 Uiso 0.5 1 calc R U P B 1
H3C2 H 0.948407 0.807614 0.126836 0.182 Uiso 0.5 1 calc R U P B 1
H3C3 H 1.055152 0.846457 0.185958 0.182 Uiso 0.5 1 calc R U P B 1
N1B N 0.500000 0.261(4) 0.251(5) 0.040(4) Uani 0.5 1 d . U P C 2
O1B O 0.500000 0.443(3) 0.260(2) 0.044(6) Uani 0.5 1 d . U P C 2
C1B C 0.4950(11) 0.3614(14) 0.2176(11) 0.047(3) Uani 0.5 1 d . U P C 2
H1B H 0.487265 0.368518 0.158422 0.056 Uiso 0.5 1 calc R U P C 2
C2B C 0.5011(18) 0.1598(17) 0.2076(13) 0.076(5) Uani 0.5 1 d . U P C 2
H2B1 H 0.519927 0.172330 0.153414 0.114 Uiso 0.5 1 calc R U P C 2
H2B2 H 0.432295 0.126867 0.197878 0.114 Uiso 0.5 1 calc R U P C 2
H2B3 H 0.551845 0.111502 0.242002 0.114 Uiso 0.5 1 calc R U P C 2
C3B C 0.5179(13) 0.2585(14) 0.3500(9) 0.051(3) Uani 0.5 1 d . U P C 2
H3B1 H 0.530250 0.331732 0.372162 0.076 Uiso 0.5 1 calc R U P C 2
H3B2 H 0.578096 0.213518 0.373305 0.076 Uiso 0.5 1 calc R U P C 2
H3B3 H 0.456549 0.228824 0.366132 0.076 Uiso 0.5 1 calc R U P C 2
C3D C 1.004(2) 0.838(3) 0.3195(18) 0.120(4) Uani 0.5 1 d D U P D 2
H3D1 H 0.930170 0.855988 0.304000 0.180 Uiso 0.5 1 calc R U P D 2
H3D2 H 1.045294 0.903231 0.322666 0.180 Uiso 0.5 1 calc R U P D 2
H3D3 H 1.018895 0.801594 0.374439 0.180 Uiso 0.5 1 calc R U P D 2
N1D N 1.0295(19) 0.765(2) 0.2556(15) 0.120(3) Uani 0.5 1 d D U P D 2
C2D C 0.970(2) 0.662(2) 0.2327(19) 0.119(4) Uani 0.5 1 d D U P D 2
H2D1 H 0.929562 0.666963 0.174801 0.179 Uiso 0.5 1 calc R U P D 2
H2D2 H 0.924016 0.650509 0.271264 0.179 Uiso 0.5 1 calc R U P D 2
H2D3 H 1.019080 0.602123 0.237284 0.179 Uiso 0.5 1 calc R U P D 2
C1D C 1.051(2) 0.801(2) 0.1734(18) 0.120(3) Uani 0.5 1 d D U P D 2
H1D H 1.068067 0.754036 0.132915 0.144 Uiso 0.5 1 calc R U P D 2
O1D O 1.0418(16) 0.9133(17) 0.1630(12) 0.123(4) Uani 0.5 1 d D U P D 2
N11 N 0.5579(5) 0.5923(7) 0.4149(5) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.555148 0.549959 0.371333 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4609(7) 0.6456(8) 0.4272(6) 0.067(3) Uani 1 1 d D . . . .
H11A H 0.481605 0.686099 0.481471 0.081 Uiso 1 1 calc R U . E 1
C13I C 0.4181(19) 0.7324(14) 0.3591(11) 0.095(4) Uani 0.5 1 d D U P F 1
H13I H 0.479767 0.768123 0.344890 0.114 Uiso 0.5 1 calc R U P F 1
C14I C 0.354(2) 0.8220(14) 0.3884(14) 0.097(4) Uani 0.5 1 d D U P F 1
H14A H 0.389715 0.845084 0.445654 0.116 Uiso 0.5 1 calc R U P F 1
H14B H 0.285993 0.792044 0.392324 0.116 Uiso 0.5 1 calc R U P F 1
C15I C 0.3532(19) 0.6858(18) 0.2750(11) 0.094(5) Uani 0.5 1 d D U P F 1
H15A H 0.284860 0.664405 0.282954 0.141 Uiso 0.5 1 calc R U P F 1
H15B H 0.388735 0.623098 0.258356 0.141 Uiso 0.5 1 calc R U P F 1
H15C H 0.345337 0.740756 0.230885 0.141 Uiso 0.5 1 calc R U P F 1
C16I C 0.336(2) 0.9218(16) 0.3305(16) 0.102(5) Uani 0.5 1 d D U P F 1
H16A H 0.401238 0.944255 0.317405 0.153 Uiso 0.5 1 calc R U P F 1
H16B H 0.308105 0.980522 0.359301 0.153 Uiso 0.5 1 calc R U P F 1
H16C H 0.285968 0.904074 0.278219 0.153 Uiso 0.5 1 calc R U P F 1
C13 C 0.4295(18) 0.7161(19) 0.3490(12) 0.095(4) Uani 0.5 1 d D U P F 2
H13A H 0.412524 0.669185 0.298688 0.115 Uiso 0.5 1 calc R U P F 2
H13B H 0.489219 0.761287 0.343746 0.115 Uiso 0.5 1 calc R U P F 2
C14 C 0.3366(14) 0.7892(14) 0.3500(11) 0.096(4) Uani 0.5 1 d D U P F 2
C16 C 0.3412(18) 0.8461(19) 0.4350(12) 0.096(4) Uani 0.5 1 d D U P F 2
H16D H 0.413633 0.856037 0.464185 0.144 Uiso 0.5 1 calc R U P F 2
H16E H 0.305730 0.802135 0.469889 0.144 Uiso 0.5 1 calc R U P F 2
H16F H 0.307271 0.916341 0.424960 0.144 Uiso 0.5 1 calc R U P F 2
C17 C 0.3308(19) 0.8660(18) 0.2739(13) 0.100(4) Uani 0.5 1 d D U P F 2
H17A H 0.393804 0.909580 0.282649 0.149 Uiso 0.5 1 calc R U P F 2
H17B H 0.270483 0.913172 0.268824 0.149 Uiso 0.5 1 calc R U P F 2
H17C H 0.324247 0.823643 0.222223 0.149 Uiso 0.5 1 calc R U P F 2
C18 C 0.2372(15) 0.7180(18) 0.3289(16) 0.097(4) Uani 0.5 1 d D U P F 2
H18A H 0.236240 0.677231 0.277180 0.146 Uiso 0.5 1 calc R U P F 2
H18B H 0.175768 0.763944 0.320833 0.146 Uiso 0.5 1 calc R U P F 2
H18C H 0.237235 0.667978 0.375464 0.146 Uiso 0.5 1 calc R U P F 2
C25 C 0.3845(6) 0.5607(8) 0.4430(5) 0.053(2) Uani 1 1 d . . . . .
N21 N 0.3746(4) 0.4667(5) 0.4079(4) 0.0457(15) Uani 1 1 d . . . . .
C21 C 0.2817(5) 0.4174(7) 0.4303(5) 0.0449(17) Uani 1 1 d . . . . .
H21 H 0.301652 0.347324 0.459470 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1942(5) 0.3976(6) 0.3504(5) 0.0412(16) Uani 1 1 d . . . . .
O22 O 0.1032(4) 0.3784(6) 0.3582(3) 0.0592(16) Uani 1 1 d . . . . .
C23 C 0.2496(6) 0.4987(9) 0.4943(5) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.174827 0.518752 0.477058 0.074 Uiso 1 1 calc R U . . .
O23 O 0.3161(5) 0.5896(6) 0.4906(5) 0.081(2) Uani 1 1 d . . . . .
C24 C 0.2784(9) 0.4577(13) 0.5867(6) 0.095(4) Uani 1 1 d . . . . .
H24A H 0.349260 0.429857 0.598991 0.143 Uiso 1 1 calc R U . . .
H24B H 0.230570 0.400345 0.594283 0.143 Uiso 1 1 calc R U . . .
H24C H 0.273350 0.517153 0.625146 0.143 Uiso 1 1 calc R U . . .
N31 N 0.2239(4) 0.3974(5) 0.2764(4) 0.0411(13) Uani 1 1 d . . . . .
H31 H 0.287695 0.416361 0.276272 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1540(5) 0.3668(7) 0.1941(5) 0.0460(17) Uani 1 1 d . . . . .
H31A H 0.080791 0.373167 0.200362 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1720(6) 0.2502(7) 0.1692(5) 0.0505(19) Uani 1 1 d . . . . .
H33 H 0.244101 0.245035 0.160062 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1617(8) 0.1690(8) 0.2400(7) 0.068(2) Uani 1 1 d . . . . .
H34A H 0.092603 0.175094 0.251923 0.102 Uiso 1 1 calc R U . . .
H34B H 0.214046 0.185259 0.291156 0.102 Uiso 1 1 calc R U . . .
H34C H 0.172080 0.095742 0.221383 0.102 Uiso 1 1 calc R U . . .
C35 C 0.0961(8) 0.2189(12) 0.0853(7) 0.094(4) Uani 1 1 d . . . . .
H35A H 0.097727 0.140929 0.077440 0.141 Uiso 1 1 calc R U . . .
H35B H 0.116881 0.255006 0.038084 0.141 Uiso 1 1 calc R U . . .
H35C H 0.025769 0.241179 0.087521 0.141 Uiso 1 1 calc R U . . .
C44 C 0.1718(5) 0.4516(8) 0.1299(5) 0.0516(19) Uani 1 1 d . . . . .
N41 N 0.2628(5) 0.4862(6) 0.1230(5) 0.0584(18) Uani 1 1 d . . . . .
C41 C 0.2567(7) 0.5567(10) 0.0543(7) 0.077(3) Uani 1 1 d . . . . .
C42 C 0.3474(8) 0.6108(11) 0.0344(7) 0.090(4) Uani 1 1 d . . . . .
O42 O 0.3364(6) 0.6683(8) -0.0307(6) 0.106(3) Uani 1 1 d . U . . .
C43 C 0.1553(8) 0.5769(13) 0.0097(8) 0.102(4) Uani 1 1 d . U . . .
H43 H 0.137529 0.623753 -0.037368 0.122 Uiso 1 1 calc R U . . .
S43 S 0.06712(16) 0.5052(3) 0.05176(17) 0.0936(11) Uani 1 1 d . . . . .
N51 N 0.4418(5) 0.5938(7) 0.0884(5) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.445914 0.550095 0.131434 0.090 Uiso 1 1 calc R U . . .
C51 C 0.5378(7) 0.6485(8) 0.0750(6) 0.078(3) Uani 1 1 d D . . . .
H51A H 0.519325 0.696355 0.024544 0.093 Uiso 1 1 calc R U . G 1
C53I C 0.5782(19) 0.7393(14) 0.1411(10) 0.091(4) Uani 0.5 1 d D U P H 2
H53I H 0.515836 0.773260 0.155378 0.109 Uiso 0.5 1 calc R U P H 2
C54I C 0.638(2) 0.8293(14) 0.1079(13) 0.093(4) Uani 0.5 1 d D U P H 2
H54A H 0.598555 0.849994 0.051001 0.111 Uiso 0.5 1 calc R U P H 2
H54B H 0.705221 0.800265 0.101686 0.111 Uiso 0.5 1 calc R U P H 2
C55I C 0.6457(17) 0.6948(18) 0.2254(11) 0.089(4) Uani 0.5 1 d D U P H 2
H55A H 0.711786 0.668531 0.215577 0.133 Uiso 0.5 1 calc R U P H 2
H55B H 0.609029 0.635761 0.245983 0.133 Uiso 0.5 1 calc R U P H 2
H55C H 0.658690 0.752392 0.267564 0.133 Uiso 0.5 1 calc R U P H 2
C56I C 0.658(2) 0.9320(16) 0.1629(16) 0.098(5) Uani 0.5 1 d D U P H 2
H56A H 0.595320 0.950964 0.182301 0.147 Uiso 0.5 1 calc R U P H 2
H56B H 0.676711 0.991282 0.129476 0.147 Uiso 0.5 1 calc R U P H 2
H56C H 0.714750 0.918712 0.211661 0.147 Uiso 0.5 1 calc R U P H 2
C53 C 0.570(2) 0.718(2) 0.1540(13) 0.122(5) Uani 0.5 1 d D U P H 1
H53A H 0.589563 0.670647 0.204056 0.147 Uiso 0.5 1 calc R U P H 1
H53B H 0.511052 0.762746 0.160978 0.147 Uiso 0.5 1 calc R U P H 1
C54 C 0.6623(15) 0.7907(16) 0.1487(13) 0.123(5) Uani 0.5 1 d D U P H 1
C56 C 0.654(2) 0.845(2) 0.0625(14) 0.121(6) Uani 0.5 1 d D U P H 1
H56D H 0.583416 0.836356 0.028715 0.181 Uiso 0.5 1 calc R U P H 1
H56E H 0.702902 0.810936 0.033213 0.181 Uiso 0.5 1 calc R U P H 1
H56F H 0.670217 0.921354 0.070586 0.181 Uiso 0.5 1 calc R U P H 1
C57 C 0.667(2) 0.872(2) 0.2213(16) 0.125(6) Uani 0.5 1 d D U P H 1
H57A H 0.723036 0.923809 0.221552 0.187 Uiso 0.5 1 calc R U P H 1
H57B H 0.679610 0.834152 0.275277 0.187 Uiso 0.5 1 calc R U P H 1
H57C H 0.601000 0.911101 0.213127 0.187 Uiso 0.5 1 calc R U P H 1
C58 C 0.7624(17) 0.721(2) 0.1705(19) 0.124(6) Uani 0.5 1 d D U P H 1
H58A H 0.759764 0.665452 0.127070 0.187 Uiso 0.5 1 calc R U P H 1
H58B H 0.767223 0.686007 0.225324 0.187 Uiso 0.5 1 calc R U P H 1
H58C H 0.823153 0.766403 0.172734 0.187 Uiso 0.5 1 calc R U P H 1
C65 C 0.6145(6) 0.5646(9) 0.0598(5) 0.062(2) Uani 1 1 d . . . . .
N61 N 0.6251(4) 0.4701(6) 0.0946(4) 0.0494(17) Uani 1 1 d . . . . .
C61 C 0.7185(5) 0.4211(8) 0.0723(5) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.698865 0.351335 0.042587 0.061 Uiso 1 1 calc R U . . .
C62 C 0.8059(5) 0.4008(7) 0.1527(4) 0.0452(17) Uani 1 1 d . . . . .
O62 O 0.8972(4) 0.3829(6) 0.1450(3) 0.0647(19) Uani 1 1 d . . . . .
C63 C 0.7508(6) 0.5035(11) 0.0094(5) 0.075(3) Uani 1 1 d . . . . .
H63 H 0.825567 0.523608 0.027150 0.090 Uiso 1 1 calc R U . . .
O63 O 0.6844(5) 0.5937(8) 0.0136(5) 0.098(3) Uani 1 1 d . . . . .
C64 C 0.7234(9) 0.4624(15) -0.0829(6) 0.110(5) Uani 1 1 d . U . . .
H64A H 0.657544 0.423380 -0.092821 0.165 Uiso 1 1 calc R U . . .
H64B H 0.778065 0.414176 -0.092620 0.165 Uiso 1 1 calc R U . . .
H64C H 0.717150 0.523625 -0.121566 0.165 Uiso 1 1 calc R U . . .
N71 N 0.7759(4) 0.3999(6) 0.2266(4) 0.0456(15) Uani 1 1 d . . . . .
H71 H 0.712103 0.418846 0.226676 0.055 Uiso 1 1 calc R U . . .
C71 C 0.8450(5) 0.3684(7) 0.3085(5) 0.0489(19) Uani 1 1 d . . . . .
H71A H 0.918296 0.374866 0.302518 0.059 Uiso 1 1 calc R U . . .
C73 C 0.8260(6) 0.2495(8) 0.3312(5) 0.055(2) Uani 1 1 d . . . . .
H73 H 0.753825 0.244034 0.339982 0.066 Uiso 1 1 calc R U . . .
C74 C 0.8362(8) 0.1701(9) 0.2593(7) 0.075(3) Uani 1 1 d . . . . .
H74A H 0.904633 0.178038 0.246427 0.113 Uiso 1 1 calc R U . . .
H74B H 0.782670 0.186203 0.208866 0.113 Uiso 1 1 calc R U . . .
H74C H 0.827561 0.096237 0.277472 0.113 Uiso 1 1 calc R U . . .
C75 C 0.9015(8) 0.2181(12) 0.4153(8) 0.096(4) Uani 1 1 d . . . . .
H75A H 0.890281 0.142767 0.428487 0.144 Uiso 1 1 calc R U . . .
H75B H 0.888661 0.264068 0.460845 0.144 Uiso 1 1 calc R U . . .
H75C H 0.973030 0.227653 0.409572 0.144 Uiso 1 1 calc R U . . .
C84 C 0.8279(5) 0.4509(8) 0.3735(5) 0.053(2) Uani 1 1 d . . . . .
N81 N 0.7364(5) 0.4856(6) 0.3812(4) 0.0555(17) Uani 1 1 d . . . . .
C81 C 0.7430(7) 0.5554(9) 0.4506(6) 0.066(3) Uani 1 1 d . . . . .
C82 C 0.6517(7) 0.6083(9) 0.4708(7) 0.075(3) Uani 1 1 d . . . . .
O82 O 0.6619(6) 0.6649(7) 0.5360(5) 0.089(2) Uani 1 1 d . . . . .
C83 C 0.8445(8) 0.5753(12) 0.4944(7) 0.097(4) Uani 1 1 d . U . . .
H83 H 0.862653 0.622097 0.541408 0.116 Uiso 1 1 calc R U . . .
S83 S 0.93263(16) 0.5038(3) 0.45174(17) 0.0856(9) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1Aa N1Aa C2A 125(7) . . ?
C1Aa N1Aa C3A 121(5) . . ?
C2Aa N1Aa C3A 113(4) . . ?
N1Aa C1Aa O1A 124(4) . . ?
N1Aa C1Aa H1A 117.9 . . ?
O1Aa C1Aa H1A 117.9 . . ?
N1Aa C2Aa H2A1 109.5 . . ?
N1Aa C2Aa H2A2 109.5 . . ?
H2A1a C2Aa H2A2 109.5 . . ?
N1Aa C2Aa H2A3 109.5 . . ?
H2A1a C2Aa H2A3 109.5 . . ?
H2A2a C2Aa H2A3 109.5 . . ?
N1Aa C3Aa H3A1 109.5 . . ?
N1Aa C3Aa H3A2 109.5 . . ?
H3A1a C3Aa H3A2 109.5 . . ?
N1Aa C3Aa H3A3 109.5 . . ?
H3A1a C3Aa H3A3 109.5 . . ?
H3A2a C3Aa H3A3 109.5 . . ?
O1Ca C1Ca N1C 114(2) . . ?
O1Ca C1Ca H1C 123.1 . . ?
N1Ca C1Ca H1C 123.1 . . ?
C3Ca N1Ca C1C 120(2) . . ?
C3Ca N1Ca C2C 125(2) . . ?
C1Ca N1Ca C2C 105(2) . . ?
N1Ca C2Ca H2C1 109.5 . . ?
N1Ca C2Ca H2C2 109.5 . . ?
H2C1a C2Ca H2C2 109.5 . . ?
N1Ca C2Ca H2C3 109.5 . . ?
H2C1a C2Ca H2C3 109.5 . . ?
H2C2a C2Ca H2C3 109.5 . . ?
N1Ca C3Ca H3C1 109.5 . . ?
N1Ca C3Ca H3C2 109.5 . . ?
H3C1a C3Ca H3C2 109.5 . . ?
N1Ca C3Ca H3C3 109.5 . . ?
H3C1a C3Ca H3C3 109.5 . . ?
H3C2a C3Ca H3C3 109.5 . . ?
C1Bb N1Bb C2B 127(6) . . ?
C1Bb N1Bb C3B 114(5) . . ?
C2Bb N1Bb C3B 118(4) . . ?
O1Bb C1Bb N1B 123(4) . . ?
O1Bb C1Bb H1B 118.6 . . ?
N1Bb C1Bb H1B 118.5 . . ?
N1Bb C2Bb H2B1 109.5 . . ?
N1Bb C2Bb H2B2 109.5 . . ?
H2B1b C2Bb H2B2 109.5 . . ?
N1Bb C2Bb H2B3 109.5 . . ?
H2B1b C2Bb H2B3 109.5 . . ?
H2B2b C2Bb H2B3 109.5 . . ?
N1Bb C3Bb H3B1 109.5 . . ?
N1Bb C3Bb H3B2 109.5 . . ?
H3B1b C3Bb H3B2 109.5 . . ?
N1Bb C3Bb H3B3 109.5 . . ?
H3B1b C3Bb H3B3 109.5 . . ?
H3B2b C3Bb H3B3 109.5 . . ?
N1Db C3Db H3D1 109.5 . . ?
N1Db C3Db H3D2 109.5 . . ?
H3D1b C3Db H3D2 109.5 . . ?
N1Db C3Db H3D3 109.5 . . ?
H3D1b C3Db H3D3 109.5 . . ?
H3D2b C3Db H3D3 109.5 . . ?
C3Db N1Db C1D 125(3) . . ?
C3Db N1Db C2D 120(2) . . ?
C1Db N1Db C2D 102.9(19) . . ?
N1Db C2Db H2D1 109.5 . . ?
N1Db C2Db H2D2 109.5 . . ?
H2D1b C2Db H2D2 109.5 . . ?
N1Db C2Db H2D3 109.5 . . ?
H2D1b C2Db H2D3 109.5 . . ?
H2D2b C2Db H2D3 109.5 . . ?
O1Db C1Db N1D 112(3) . . ?
O1Db C1Db H1D 123.9 . . ?
N1Db C1Db H1D 123.9 . . ?
C82 N11 C11 121.4(8) . . ?
C82 N11 H11 119.3 . . ?
C11 N11 H11 119.3 . . ?
N11 C11 C25 109.6(7) . . ?
N11 C11 C13 103.2(9) . . ?
C25 C11 C13 118.0(13) . . ?
N11 C11 C13I 113.5(11) . . ?
C25 C11 C13I 116.6(11) . . ?
N11 C11 H11A 105.3 . . ?
C25 C11 H11A 105.3 . . ?
C13Ia C11 H11A 105.3 . . ?
C14Ia C13Ia C15I 107.8(15) . . ?
C14Ia C13Ia C11 114.8(13) . . ?
C15Ia C13Ia C11 114.2(14) . . ?
C14Ia C13Ia H13I 106.5 . . ?
C15Ia C13Ia H13I 106.5 . . ?
C11 C13Ia H13I 106.5 . . ?
C13Ia C14Ia C16I 114.7(14) . . ?
C13Ia C14Ia H14A 108.6 . . ?
C16Ia C14Ia H14A 108.6 . . ?
C13Ia C14Ia H14B 108.6 . . ?
C16Ia C14Ia H14B 108.6 . . ?
H14Aa C14Ia H14B 107.6 . . ?
C13Ia C15Ia H15A 109.5 . . ?
C13Ia C15Ia H15B 109.5 . . ?
H15Aa C15Ia H15B 109.5 . . ?
C13Ia C15Ia H15C 109.5 . . ?
H15Aa C15Ia H15C 109.5 . . ?
H15Ba C15Ia H15C 109.5 . . ?
C14Ia C16Ia H16A 109.5 . . ?
C14Ia C16Ia H16B 109.5 . . ?
H16Aa C16Ia H16B 109.5 . . ?
C14Ia C16Ia H16C 109.4 . . ?
H16Aa C16Ia H16C 109.5 . . ?
H16Ba C16Ia H16C 109.5 . . ?
C11 C13b C14 113.9(12) . . ?
C11 C13b H13A 108.8 . . ?
C14b C13b H13A 108.8 . . ?
C11 C13b H13B 108.8 . . ?
C14b C13b H13B 108.8 . . ?
H13Ab C13b H13B 107.7 . . ?
C13b C14b C16 114.1(13) . . ?
C13b C14b C17 104.9(12) . . ?
C16b C14b C17 114.7(14) . . ?
C13b C14b C18 107.5(14) . . ?
C16b C14b C18 108.8(14) . . ?
C17b C14b C18 106.4(13) . . ?
C14b C16b H16D 109.5 . . ?
C14b C16b H16E 109.5 . . ?
H16Db C16b H16E 109.5 . . ?
C14b C16b H16F 109.5 . . ?
H16Db C16b H16F 109.5 . . ?
H16Eb C16b H16F 109.5 . . ?
C14b C17b H17A 109.5 . . ?
C14b C17b H17B 109.5 . . ?
H17Ab C17b H17B 109.5 . . ?
C14b C17b H17C 109.5 . . ?
H17Ab C17b H17C 109.5 . . ?
H17Bb C17b H17C 109.5 . . ?
C14b C18b H18A 109.5 . . ?
C14b C18b H18B 109.5 . . ?
H18Ab C18b H18B 109.5 . . ?
C14b C18b H18C 109.5 . . ?
H18Ab C18b H18C 109.5 . . ?
H18Bb C18b H18C 109.5 . . ?
N21 C25 O23 118.2(8) . . ?
N21 C25 C11 124.0(7) . . ?
O23 C25 C11 117.5(8) . . ?
C25 N21 C21 105.8(6) . . ?
N21 C21 C22 111.3(6) . . ?
N21 C21 C23 104.8(6) . . ?
C22 C21 C23 113.2(6) . . ?
N21 C21 H21 109.2 . . ?
C22 C21 H21 109.1 . . ?
C23 C21 H21 109.1 . . ?
O22 C22 N31 124.2(6) . . ?
O22 C22 C21 119.8(6) . . ?
N31 C22 C21 115.8(5) . . ?
O23 C23 C24 106.0(8) . . ?
O23 C23 C21 102.7(6) . . ?
C24 C23 C21 112.6(9) . . ?
O23 C23 H23 111.7 . . ?
C24 C23 H23 111.7 . . ?
C21 C23 H23 111.7 . . ?
C25 O23 C23 107.8(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 N31 C31 123.6(5) . . ?
C22 N31 H31 118.2 . . ?
C31 N31 H31 118.2 . . ?
N31 C31 C44 106.0(6) . . ?
N31 C31 C33 112.0(6) . . ?
C44 C31 C33 114.3(6) . . ?
N31 C31 H31A 108.2 . . ?
C44 C31 H31A 108.2 . . ?
C33 C31 H31A 108.2 . . ?
C31 C33 C35 111.1(8) . . ?
C31 C33 C34 111.8(7) . . ?
C35 C33 C34 109.9(8) . . ?
C31 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N41 C44 C31 124.4(7) . . ?
N41 C44 S43 113.7(6) . . ?
C31 C44 S43 121.8(5) . . ?
C44 N41 C41 112.3(7) . . ?
C43 C41 N41 113.8(9) . . ?
C43 C41 C42 122.6(9) . . ?
N41 C41 C42 123.4(8) . . ?
O42 C42 N51 123.0(10) . . ?
O42 C42 C41 119.6(9) . . ?
N51 C42 C41 117.4(9) . . ?
C41 C43 S43 110.9(8) . . ?
C41 C43 H43 124.5 . . ?
S43 C43 H43 124.5 . . ?
C43 S43 C44 89.3(4) . . ?
C42 N51 C51 121.2(8) . . ?
C42 N51 H51 119.4 . . ?
C51 N51 H51 119.4 . . ?
N51 C51 C65 109.3(8) . . ?
N51 C51 C53 103.0(10) . . ?
C65 C51 C53 116.8(14) . . ?
N51 C51 C53I 113.6(11) . . ?
C65 C51 C53I 117.9(11) . . ?
N51 C51 H51A 109.1 . . ?
C65 C51 H51A 109.1 . . ?
C53a C51 H51A 109.1 . . ?
C54Ib C53Ib C55I 109.1(15) . . ?
C54Ib C53Ib C51 114.1(12) . . ?
C55Ib C53Ib C51 112.9(13) . . ?
C54Ib C53Ib H53I 106.7 . . ?
C55Ib C53Ib H53I 106.7 . . ?
C51 C53Ib H53I 106.7 . . ?
C53Ib C54Ib C56I 115.8(14) . . ?
C53Ib C54Ib H54A 108.3 . . ?
C56Ib C54Ib H54A 108.3 . . ?
C53Ib C54Ib H54B 108.3 . . ?
C56Ib C54Ib H54B 108.3 . . ?
H54Ab C54Ib H54B 107.4 . . ?
C53Ib C55Ib H55A 109.5 . . ?
C53Ib C55Ib H55B 109.5 . . ?
H55Ab C55Ib H55B 109.5 . . ?
C53Ib C55Ib H55C 109.5 . . ?
H55Ab C55Ib H55C 109.5 . . ?
H55Bb C55Ib H55C 109.5 . . ?
C54Ib C56Ib H56A 109.5 . . ?
C54Ib C56Ib H56B 109.5 . . ?
H56Ab C56Ib H56B 109.5 . . ?
C54Ib C56Ib H56C 109.4 . . ?
H56Ab C56Ib H56C 109.5 . . ?
H56Bb C56Ib H56C 109.5 . . ?
C51 C53a C54 111.5(13) . . ?
C51 C53a H53A 109.3 . . ?
C54a C53a H53A 109.3 . . ?
C51 C53a H53B 109.3 . . ?
C54a C53a H53B 109.3 . . ?
H53Aa C53a H53B 108.0 . . ?
C53a C54a C56 114.2(14) . . ?
C53a C54a C57 104.1(13) . . ?
C56a C54a C57 113.0(15) . . ?
C53a C54a C58 107.6(15) . . ?
C56a C54a C58 109.8(15) . . ?
C57a C54a C58 107.7(14) . . ?
C54a C56a H56D 109.5 . . ?
C54a C56a H56E 109.5 . . ?
H56Da C56a H56E 109.5 . . ?
C54a C56a H56F 109.5 . . ?
H56Da C56a H56F 109.5 . . ?
H56Ea C56a H56F 109.5 . . ?
C54a C57a H57A 109.5 . . ?
C54a C57a H57B 109.5 . . ?
H57Aa C57a H57B 109.5 . . ?
C54a C57a H57C 109.5 . . ?
H57Aa C57a H57C 109.5 . . ?
H57Ba C57a H57C 109.5 . . ?
C54a C58a H58A 109.5 . . ?
C54a C58a H58B 109.4 . . ?
H58Aa C58a H58B 109.5 . . ?
C54a C58a H58C 109.5 . . ?
H58Aa C58a H58C 109.5 . . ?
H58Ba C58a H58C 109.5 . . ?
N61 C65 O63 117.4(9) . . ?
N61 C65 C51 124.3(8) . . ?
O63 C65 C51 117.9(9) . . ?
C65 N61 C61 106.2(7) . . ?
N61 C61 C62 111.3(6) . . ?
N61 C61 C63 104.5(7) . . ?
C62 C61 C63 113.1(6) . . ?
N61 C61 H61 109.3 . . ?
C62 C61 H61 109.3 . . ?
C63 C61 H61 109.3 . . ?
O62 C62 N71 124.4(6) . . ?
O62 C62 C61 119.6(6) . . ?
N71 C62 C61 116.0(6) . . ?
O63 C63 C64 106.7(9) . . ?
O63 C63 C61 102.7(6) . . ?
C64 C63 C61 112.1(11) . . ?
O63 C63 H63 111.6 . . ?
C64 C63 H63 111.6 . . ?
C61 C63 H63 111.6 . . ?
C65 O63 C63 108.4(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 N71 C71 123.7(5) . . ?
C62 N71 H71 118.1 . . ?
C71 N71 H71 118.1 . . ?
N71 C71 C84 106.7(6) . . ?
N71 C71 C73 111.1(6) . . ?
C84 C71 C73 114.8(6) . . ?
N71 C71 H71A 108.0 . . ?
C84 C71 H71A 108.0 . . ?
C73 C71 H71A 108.0 . . ?
C74 C73 C75 110.9(9) . . ?
C74 C73 C71 112.3(7) . . ?
C75 C73 C71 109.9(8) . . ?
C74 C73 H73 107.9 . . ?
C75 C73 H73 107.9 . . ?
C71 C73 H73 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N81 C84 C71 124.5(7) . . ?
N81 C84 S83 113.4(6) . . ?
C71 C84 S83 122.0(5) . . ?
C84 N81 C81 112.4(7) . . ?
C83 C81 N81 113.6(9) . . ?
C83 C81 C82 123.4(9) . . ?
N81 C81 C82 122.9(8) . . ?
O82 C82 N11 123.4(10) . . ?
O82 C82 C81 119.8(9) . . ?
N11 C82 C81 116.8(9) . . ?
C81 C83 S83 111.3(8) . . ?
C81 C83 H83 124.4 . . ?
S83 C83 H83 124.4 . . ?
C83 S83 C84 89.3(4) . . ?
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
N1Aa C1A 1.23(7) . ?
N1Aa C2A 1.49(6) . ?
N1Aa C3A 1.55(9) . ?
O1Aa C1A 1.35(3) . ?
C1Aa H1A 0.9300 . ?
C2Aa H2A1 0.9600 . ?
C2Aa H2A2 0.9600 . ?
C2Aa H2A3 0.9600 . ?
C3Aa H3A1 0.9600 . ?
C3Aa H3A2 0.9600 . ?
C3Aa H3A3 0.9600 . ?
O1Ca C1C 1.39(2) . ?
C1Ca N1C 1.44(2) . ?
C1Ca H1C 0.9300 . ?
N1Ca C3C 1.40(2) . ?
N1Ca C2C 1.49(2) . ?
C2Ca H2C1 0.9600 . ?
C2Ca H2C2 0.9600 . ?
C2Ca H2C3 0.9600 . ?
C3Ca H3C1 0.9600 . ?
C3Ca H3C2 0.9600 . ?
C3Ca H3C3 0.9600 . ?
N1Bb C1B 1.33(6) . ?
N1Bb C2B 1.42(7) . ?
N1Bb C3B 1.54(9) . ?
O1Bb C1B 1.19(5) . ?
C1Bb H1B 0.9300 . ?
C2Bb H2B1 0.9600 . ?
C2Bb H2B2 0.9600 . ?
C2Bb H2B3 0.9600 . ?
C3Bb H3B1 0.9600 . ?
C3Bb H3B2 0.9600 . ?
C3Bb H3B3 0.9600 . ?
C3Db N1D 1.44(2) . ?
C3Db H3D1 0.9600 . ?
C3Db H3D2 0.9600 . ?
C3Db H3D3 0.9600 . ?
N1Db C1D 1.46(2) . ?
N1Db C2D 1.48(2) . ?
C2Db H2D1 0.9600 . ?
C2Db H2D2 0.9600 . ?
C2Db H2D3 0.9600 . ?
C1Db O1D 1.38(2) . ?
C1Db H1D 0.9300 . ?
N11 C82 1.355(11) . ?
N11 C11 1.468(11) . ?
N11 H11 0.8600 . ?
C11 C25 1.492(13) . ?
C11 C13 1.495(12) . ?
C11 C13I 1.531(12) . ?
C11 H11A 0.9800 . ?
C13Ia C14I 1.509(12) . ?
C13Ia C15I 1.526(13) . ?
C13Ia H13I 0.9800 . ?
C14Ia C16I 1.513(12) . ?
C14Ia H14A 0.9700 . ?
C14Ia H14B 0.9700 . ?
C15Ia H15A 0.9600 . ?
C15Ia H15B 0.9600 . ?
C15Ia H15C 0.9600 . ?
C16Ia H16A 0.9600 . ?
C16Ia H16B 0.9600 . ?
C16Ia H16C 0.9600 . ?
C13b C14 1.502(12) . ?
C13b H13A 0.9700 . ?
C13b H13B 0.9700 . ?
C14b C16 1.511(12) . ?
C14b C17 1.520(12) . ?
C14b C18 1.531(12) . ?
C16b H16D 0.9600 . ?
C16b H16E 0.9600 . ?
C16b H16F 0.9600 . ?
C17b H17A 0.9600 . ?
C17b H17B 0.9600 . ?
C17b H17C 0.9600 . ?
C18b H18A 0.9600 . ?
C18b H18B 0.9600 . ?
C18b H18C 0.9600 . ?
C25 N21 1.269(11) . ?
C25 O23 1.336(10) . ?
N21 C21 1.460(9) . ?
C21 C22 1.527(9) . ?
C21 C23 1.543(11) . ?
C21 H21 0.9800 . ?
C22 O22 1.237(8) . ?
C22 N31 1.319(9) . ?
C23 O23 1.413(12) . ?
C23 C24 1.522(13) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N31 C31 1.469(9) . ?
N31 H31 0.8600 . ?
C31 C44 1.508(11) . ?
C31 C33 1.508(11) . ?
C31 H31A 0.9800 . ?
C33 C35 1.525(11) . ?
C33 C34 1.529(13) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C44 N41 1.281(10) . ?
C44 S43 1.755(8) . ?
N41 C41 1.381(11) . ?
C41 C43 1.373(13) . ?
C41 C42 1.444(14) . ?
C42 O42 1.234(12) . ?
C42 N51 1.350(12) . ?
C43 S43 1.692(12) . ?
C43 H43 0.9300 . ?
N51 C51 1.470(11) . ?
N51 H51 0.8600 . ?
C51 C65 1.485(14) . ?
C51 C53 1.497(13) . ?
C51 C53I 1.538(12) . ?
C51 H51A 0.9800 . ?
C53Ib C54I 1.504(12) . ?
C53Ib C55I 1.533(13) . ?
C53Ib H53I 0.9800 . ?
C54Ib C56I 1.517(12) . ?
C54Ib H54A 0.9700 . ?
C54Ib H54B 0.9700 . ?
C55Ib H55A 0.9600 . ?
C55Ib H55B 0.9600 . ?
C55Ib H55C 0.9600 . ?
C56Ib H56A 0.9600 . ?
C56Ib H56B 0.9600 . ?
C56Ib H56C 0.9600 . ?
C53a C54 1.506(12) . ?
C53a H53A 0.9700 . ?
C53a H53B 0.9700 . ?
C54a C56 1.506(12) . ?
C54a C57 1.519(12) . ?
C54a C58 1.530(12) . ?
C56a H56D 0.9600 . ?
C56a H56E 0.9600 . ?
C56a H56F 0.9600 . ?
C57a H57A 0.9600 . ?
C57a H57B 0.9600 . ?
C57a H57C 0.9600 . ?
C58a H58A 0.9600 . ?
C58a H58B 0.9600 . ?
C58a H58C 0.9600 . ?
C65 N61 1.272(11) . ?
C65 O63 1.336(10) . ?
N61 C61 1.464(9) . ?
C61 C62 1.533(9) . ?
C61 C63 1.541(12) . ?
C61 H61 0.9800 . ?
C62 O62 1.237(8) . ?
C62 N71 1.320(9) . ?
C63 O63 1.408(14) . ?
C63 C64 1.520(15) . ?
C63 H63 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N71 C71 1.463(8) . ?
N71 H71 0.8600 . ?
C71 C84 1.494(12) . ?
C71 C73 1.527(12) . ?
C71 H71A 0.9800 . ?
C73 C74 1.527(14) . ?
C73 C75 1.525(11) . ?
C73 H73 0.9800 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C84 N81 1.292(10) . ?
C84 S83 1.753(8) . ?
N81 C81 1.383(11) . ?
C81 C83 1.370(13) . ?
C81 C82 1.447(14) . ?
C82 O82 1.229(11) . ?
C83 S83 1.695(12) . ?
C83 H83 0.9300 . ?
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
C2Aa N1Aa C1Aa O1Aa -174.6(12) . . . . ?
C3Aa N1Aa C1Aa O1Aa -3(2) . . . . ?
O1Ca C1Ca N1Ca C3Ca -9(4) . . . . ?
O1Ca C1Ca N1Ca C2Ca 138(3) . . . . ?
C2Bb N1Bb C1Bb O1Bb -176.0(14) . . . . ?
C3Bb N1Bb C1Bb O1Bb -3(2) . . . . ?
C3Db N1Db C1Db O1Db -1(4) . . . . ?
C2Db N1Db C1Db O1Db 141(2) . . . . ?
C82 N11 C11 C25 -115.6(10) . . . . ?
C82 N11 C11 C13b 117.8(15) . . . . ?
C82 N11 C11 C13Ia 111.9(13) . . . . ?
N11 C11 C13Ia C14Ia -153.2(16) . . . . ?
C25 C11 C13Ia C14Ia 77.9(19) . . . . ?
N11 C11 C13Ia C15Ia 81.6(19) . . . . ?
C25 C11 C13Ia C15Ia -47.3(19) . . . . ?
C15Ia C13Ia C14Ia C16Ia -66(3) . . . . ?
C11 C13Ia C14Ia C16Ia 165(2) . . . . ?
N11 C11 C13b C14b -174.2(15) . . . . ?
C25 C11 C13b C14b 65(2) . . . . ?
C11 C13b C14b C16b 44(2) . . . . ?
C11 C13b C14b C17b 170.5(19) . . . . ?
C11 C13b C14b C18b -77(2) . . . . ?
N11 C11 C25 N21 -35.0(11) . . . . ?
C13b C11 C25 N21 82.6(13) . . . . ?
C13Ia C11 C25 N21 95.8(12) . . . . ?
N11 C11 C25 O23 151.5(8) . . . . ?
C13b C11 C25 O23 -90.8(12) . . . . ?
C13Ia C11 C25 O23 -77.7(12) . . . . ?
O23 C25 N21 C21 2.0(10) . . . . ?
C11 C25 N21 C21 -171.5(7) . . . . ?
C25 N21 C21 C22 116.2(7) . . . . ?
C25 N21 C21 C23 -6.4(8) . . . . ?
N21 C21 C22 O22 -164.8(7) . . . . ?
C23 C21 C22 O22 -47.1(11) . . . . ?
N21 C21 C22 N31 18.2(9) . . . . ?
C23 C21 C22 N31 135.9(7) . . . . ?
N21 C21 C23 O23 8.4(9) . . . . ?
C22 C21 C23 O23 -113.1(7) . . . . ?
N21 C21 C23 C24 -105.2(9) . . . . ?
C22 C21 C23 C24 133.3(8) . . . . ?
N21 C25 O23 C23 3.9(11) . . . . ?
C11 C25 O23 C23 177.8(7) . . . . ?
C24 C23 O23 C25 110.9(8) . . . . ?
C21 C23 O23 C25 -7.4(9) . . . . ?
O22 C22 N31 C31 -4.5(12) . . . . ?
C21 C22 N31 C31 172.4(7) . . . . ?
C22 N31 C31 C44 135.7(7) . . . . ?
C22 N31 C31 C33 -99.1(8) . . . . ?
N31 C31 C33 C35 178.0(8) . . . . ?
C44 C31 C33 C35 -61.5(9) . . . . ?
N31 C31 C33 C34 54.8(8) . . . . ?
C44 C31 C33 C34 175.3(7) . . . . ?
N31 C31 C44 N41 44.7(10) . . . . ?
C33 C31 C44 N41 -79.0(10) . . . . ?
N31 C31 C44 S43 -139.7(6) . . . . ?
C33 C31 C44 S43 96.6(7) . . . . ?
C31 C44 N41 C41 174.8(9) . . . . ?
S43 C44 N41 C41 -1.1(11) . . . . ?
C44 N41 C41 C43 1.7(15) . . . . ?
C44 N41 C41 C42 177.4(11) . . . . ?
C43 C41 C42 O42 -8(2) . . . . ?
N41 C41 C42 O42 176.3(12) . . . . ?
C43 C41 C42 N51 172.8(13) . . . . ?
N41 C41 C42 N51 -2.5(19) . . . . ?
N41 C41 C43 S43 -1.5(15) . . . . ?
C42 C41 C43 S43 -177.3(11) . . . . ?
C41 C43 S43 C44 0.8(11) . . . . ?
N41 C44 S43 C43 0.2(9) . . . . ?
C31 C44 S43 C43 -175.9(8) . . . . ?
O42 C42 N51 C51 3(2) . . . . ?
C41 C42 N51 C51 -177.8(10) . . . . ?
C42 N51 C51 C65 -117.9(11) . . . . ?
C42 N51 C51 C53a 117.2(17) . . . . ?
C42 N51 C51 C53Ib 108.1(14) . . . . ?
N51 C51 C53Ib C54Ib -151.7(16) . . . . ?
C65 C51 C53Ib C54Ib 78.5(19) . . . . ?
N51 C51 C53Ib C55Ib 82.9(17) . . . . ?
C65 C51 C53Ib C55Ib -46.9(18) . . . . ?
C55Ib C53Ib C54Ib C56Ib -66(3) . . . . ?
C51 C53Ib C54Ib C56Ib 167(2) . . . . ?
N51 C51 C53a C54a -174.0(16) . . . . ?
C65 C51 C53a C54a 66(2) . . . . ?
C51 C53a C54a C56a 43(3) . . . . ?
C51 C53a C54a C57a 167(2) . . . . ?
C51 C53a C54a C58a -79(2) . . . . ?
N51 C51 C65 N61 -33.7(12) . . . . ?
C53a C51 C65 N61 82.7(14) . . . . ?
C53Ib C51 C65 N61 98.0(12) . . . . ?
N51 C51 C65 O63 153.4(8) . . . . ?
C53a C51 C65 O63 -90.2(13) . . . . ?
C53Ib C51 C65 O63 -74.9(12) . . . . ?
O63 C65 N61 C61 1.1(11) . . . . ?
C51 C65 N61 C61 -171.8(8) . . . . ?
C65 N61 C61 C62 116.4(8) . . . . ?
C65 N61 C61 C63 -6.0(9) . . . . ?
N61 C61 C62 O62 -164.1(8) . . . . ?
C63 C61 C62 O62 -46.8(12) . . . . ?
N61 C61 C62 N71 18.3(11) . . . . ?
C63 C61 C62 N71 135.6(8) . . . . ?
N61 C61 C63 O63 8.4(9) . . . . ?
C62 C61 C63 O63 -112.9(8) . . . . ?
N61 C61 C63 C64 -105.8(9) . . . . ?
C62 C61 C63 C64 132.9(9) . . . . ?
N61 C65 O63 C63 4.8(12) . . . . ?
C51 C65 O63 C63 178.2(8) . . . . ?
C64 C63 O63 C65 110.1(9) . . . . ?
C61 C63 O63 C65 -7.9(10) . . . . ?
O62 C62 N71 C71 -5.4(13) . . . . ?
C61 C62 N71 C71 172.1(8) . . . . ?
C62 N71 C71 C84 135.9(7) . . . . ?
C62 N71 C71 C73 -98.4(8) . . . . ?
N71 C71 C73 C74 54.3(8) . . . . ?
C84 C71 C73 C74 175.4(7) . . . . ?
N71 C71 C73 C75 178.2(8) . . . . ?
C84 C71 C73 C75 -60.7(9) . . . . ?
N71 C71 C84 N81 44.9(10) . . . . ?
C73 C71 C84 N81 -78.6(10) . . . . ?
N71 C71 C84 S83 -139.1(6) . . . . ?
C73 C71 C84 S83 97.4(7) . . . . ?
C71 C84 N81 C81 175.4(8) . . . . ?
S83 C84 N81 C81 -0.9(10) . . . . ?
C84 N81 C81 C83 1.9(13) . . . . ?
C84 N81 C81 C82 177.7(9) . . . . ?
C11 N11 C82 O82 2.1(16) . . . . ?
C11 N11 C82 C81 -177.4(9) . . . . ?
C83 C81 C82 O82 -8.4(18) . . . . ?
N81 C81 C82 O82 176.2(10) . . . . ?
C83 C81 C82 N11 171.1(11) . . . . ?
N81 C81 C82 N11 -4.2(15) . . . . ?
N81 C81 C83 S83 -2.0(14) . . . . ?
C82 C81 C83 S83 -177.8(9) . . . . ?
C81 C83 S83 C84 1.2(10) . . . . ?
N81 C84 S83 C83 -0.2(8) . . . . ?
C71 C84 S83 C83 -176.6(8) . . . . ?
