#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:27:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133068.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_7133068
loop_
_publ_author_name
'Zhao, Chenyang'
'Li, Zujian'
'Ji, Lukang'
'Wang, Hanxiao'
'Ouyang, Guanghui'
'Liu, Minghua'
_publ_section_title
;
 Aggregate-state-dependent photochromism and circularly polarized
 luminescence of a chiral biquinoline amphiphile.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6047
_journal_page_last               6050
_journal_paper_doi               10.1039/d4cc01810a
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H24 N4 O10, 1[C2H6SO]'
_chemical_formula_sum            'C36 H44 N4 O13 S3'
_chemical_formula_weight         836.93
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-17 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0638(3)
_cell_length_b                   4.99240(10)
_cell_length_c                   23.7104(4)
_cell_measurement_reflns_used    23684
_cell_measurement_temperature    169.99(14)
_cell_measurement_theta_max      76.8120
_cell_measurement_theta_min      2.6180
_cell_volume                     1982.14(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  -3.00   0.50    0.11    --  -47.70 111.00 131.00  170
  2  ω      9.00  88.00   0.50    0.11    --   47.70-111.00  37.00  158
  3  ω   -108.00 -32.00   0.50    1.30    -- -104.50 111.00 131.00  152
  4  ω   -174.00 -82.00   0.50    1.30    -- -104.50-111.00  37.00  184
  5  ω     35.00 108.00   0.50    1.30    --  107.36-111.00  37.00  146
  6  ω     88.00 178.00   0.50    1.30    --  107.36 111.00 131.00  180
  7  ω   -120.00 -74.00   0.50    0.11    --  -47.70-125.00-120.00   92
  8  ω   -120.00 -74.00   0.50    0.11    --  -47.70-125.00  90.00   92
  9  ω   -120.00 -33.00   0.50    0.11    --  -47.70 -57.00 -30.00  174
 10  ω   -120.00 -74.00   0.50    0.11    --  -47.70-125.00-150.00   92
 11  ω   -120.00 -74.00   0.50    0.11    --  -47.70-125.00 150.00   92
 12  ω    -23.00  28.00   0.50    0.11    --  -47.70  19.00 120.00  102
 13  ω    -27.00  30.00   0.50    0.11    --   47.70 -19.00  60.00  114
 14  ω    -25.00  47.00   0.50    0.11    --   47.70 -38.00 120.00  144
 15  ω    -62.00 -32.00   0.50    1.30    -- -104.50  57.00 150.00   60
 16  ω   -174.00 -92.00   0.50    1.30    -- -104.50 -46.00 -45.35  164
 17  ω    -62.00 -32.00   0.50    1.30    -- -104.50  57.00   0.00   60
 18  ω    -62.00 -32.00   0.50    1.30    -- -104.50  57.00 120.00   60
 19  ω    -62.00 -32.00   0.50    1.30    -- -104.50  57.00 -60.00   60
 20  ω    -62.00 -32.00   0.50    1.30    -- -104.50  57.00  90.00   60
 21  ω   -174.00 -90.00   0.50    1.30    -- -104.50 -48.00  63.16  168
 22  ω   -174.00 -84.00   0.50    1.30    -- -104.50 -71.00  49.03  180
 23  ω     94.00 178.00   0.50    1.30    --  107.36  38.00 -60.00  168
 24  ω     35.00 106.00   0.50    1.30    --  107.36 -99.00 150.00  142
 25  ω     80.00 178.00   0.50    1.30    --  107.36 125.00  60.00  196
 26  ω     35.00  69.00   0.50    1.30    --  107.36 -57.00  60.00   68
 27  ω     35.00 106.00   0.50    1.30    --  107.36 -99.00-150.00  142
 28  ω     35.00  69.00   0.50    1.30    --  107.36 -57.00  30.00   68
 29  ω     35.00 111.00   0.50    1.30    --  107.36-125.00 -30.00  152
 30  ω     93.00 178.00   0.50    1.30    --  107.36  57.00 -90.00  170
 31  ω     35.00 106.00   0.50    1.30    --  107.36 -99.00  60.00  142
 32  ω     35.00 106.00   0.50    1.30    --  107.36 -99.00  30.00  142
 33  ω     35.00 111.00   0.50    1.30    --  107.36-125.00  60.00  152
 34  ω     35.00 106.00   0.50    1.30    --  107.36 -99.00-120.00  142
 35  ω     35.00  69.00   0.50    1.30    --  107.36 -57.00  90.00   68
 36  ω     35.00 111.00   0.50    1.30    --  107.36-125.00-150.00  152
 37  ω     35.00  69.00   0.50    1.30    --  107.36 -57.00-150.00   68
 38  ω     25.00 120.00   0.50    0.11    --   47.70  77.00-150.00  190
 39  ω     25.00 120.00   0.50    0.11    --   47.70  77.00  60.00  190
 40  ω     25.00 120.00   0.50    0.11    --   47.70  77.00 -60.00  190
 41  ω     25.00 120.00   0.50    0.11    --   47.70  77.00-180.00  190
 42  ω     25.00 120.00   0.50    0.11    --   47.70  77.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014285000
_diffrn_orient_matrix_UB_12      0.0291743000
_diffrn_orient_matrix_UB_13      -0.0648878000
_diffrn_orient_matrix_UB_21      0.0184231000
_diffrn_orient_matrix_UB_22      0.3010769000
_diffrn_orient_matrix_UB_23      0.0083699000
_diffrn_orient_matrix_UB_31      0.0901053000
_diffrn_orient_matrix_UB_32      -0.0610558000
_diffrn_orient_matrix_UB_33      0.0102962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37145
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.410
_diffrn_reflns_theta_min         1.899
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       cube
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 2836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1036P)²+1.5011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1962
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                7404
_reflns_number_total             8038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01810a2.cif
_cod_data_source_block           tx10887_auto
_cod_depositor_comments          'Adding full bibliography for 7133068.cif.'
_cod_database_code               7133068
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     C,H,S
_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_max   0.977
_shelx_estimated_absorpt_t_min   0.656
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S3A-C36A
 1.76 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C36A \\sim S3A \\sim O13A \\sim C37A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
S2A \\sim C34A \\sim C35A \\sim O12A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S2A)=Sof(O12A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(S2)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(O12)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(S3A)=Sof(O13A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(S3)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(O13)=FVAR(2)
5.a Riding coordinates:
 O8(H8), O3(H3)
5.b Ternary CH refined with riding coordinates:
 C26(H26), C11(H11)
5.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C13(H13A,H13B), C28(H28A,H28B), C14(H14A,H14B)
5.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C17(H17), C21(H21), C20(H20), C2(H2A), C23(H23), C22(H22),
 C5(H5A), C8(H8A), C6(H6), C7(H7)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C31(H31A,H31B,
 H31C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F), C37A(H37A,H37B,H37C), C36A(H36D,H36E,H36F)
5.f Idealised tetrahedral OH refined as rotating group:
 O10(H10), O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.995
_oxdiff_exptl_absorpt_empirical_full_min 0.438
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
O1 O 0.2020(2) -0.1243(6) 0.39309(14) 0.0415(8) Uani 1 1 d . . . . .
O6 O 0.2512(2) 1.2157(6) 0.75017(14) 0.0466(8) Uani 1 1 d . . . . .
N3 N 0.1336(2) 0.7579(7) 0.56129(13) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.2980(2) 0.3013(7) 0.58767(16) 0.0357(8) Uani 1 1 d . . . . .
N4 N 0.2594(2) 0.7777(7) 0.77230(14) 0.0380(8) Uani 1 1 d . . . . .
H4 H 0.252500 0.610660 0.760536 0.046 Uiso 1 1 calc R U . . .
N2 N 0.1782(3) 0.3123(7) 0.37469(15) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.174595 0.474882 0.388312 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1985(2) 0.6382(8) 0.58924(17) 0.0290(8) Uani 1 1 d . . . . .
O4 O -0.0073(3) 0.1083(11) 0.22707(18) 0.0705(12) Uani 1 1 d . . . . .
C19 C 0.1319(3) 1.0375(7) 0.64619(16) 0.0301(8) Uani 1 1 d . . . . .
C24 C 0.0993(3) 0.9525(8) 0.58931(16) 0.0290(8) Uani 1 1 d . . . . .
C1 C 0.2355(3) 0.4279(8) 0.55822(17) 0.0293(8) Uani 1 1 d . . . . .
C17 C 0.2345(3) 0.7026(8) 0.64696(17) 0.0327(8) Uani 1 1 d . . . . .
H17 H 0.280478 0.608338 0.665860 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3343(3) 0.1102(9) 0.5603(2) 0.0363(9) Uani 1 1 d . . . . .
C21 C 0.0246(3) 1.3575(9) 0.64092(19) 0.0365(9) Uani 1 1 d . . . . .
H21 H -0.000584 1.496707 0.658146 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0920(3) 1.2424(8) 0.67093(17) 0.0342(9) Uani 1 1 d . . . . .
H20 H 0.112759 1.300228 0.709063 0.041 Uiso 1 1 calc R U . . .
O2 O 0.2954(3) 0.2966(12) 0.3134(2) 0.0794(14) Uani 1 1 d . . . . .
O7 O 0.4216(3) 0.8438(14) 0.8112(3) 0.0884(17) Uani 1 1 d . . . . .
C18 C 0.2019(3) 0.9030(8) 0.67505(16) 0.0311(8) Uani 1 1 d . . . . .
C3 C 0.2385(3) 0.1786(7) 0.47178(18) 0.0306(8) Uani 1 1 d . . . . .
C25 C 0.2403(3) 0.9797(8) 0.73498(18) 0.0347(9) Uani 1 1 d . . . . .
C4 C 0.3069(3) 0.0440(8) 0.5015(2) 0.0345(9) Uani 1 1 d . . . . .
O10 O 0.2148(4) 0.2343(10) 0.9363(2) 0.0791(14) Uani 1 1 d . . . . .
H10 H 0.200654 0.182594 0.966488 0.119 Uiso 1 1 calc R U . . .
O5 O 0.0222(3) 0.1940(14) 0.14223(18) 0.0822(16) Uani 1 1 d . . . . .
H5 H -0.020925 0.114866 0.129214 0.123 Uiso 1 1 calc R U . . .
C2 C 0.2032(3) 0.3726(8) 0.49965(18) 0.0310(8) Uani 1 1 d . . . . .
H2A H 0.157998 0.468232 0.480000 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2042(3) 0.1091(9) 0.40968(19) 0.0331(8) Uani 1 1 d . . . . .
C23 C 0.0284(3) 1.0739(9) 0.55950(17) 0.0330(8) Uani 1 1 d . . . . .
H23 H 0.005945 1.016617 0.521626 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0086(3) 1.2737(9) 0.58463(17) 0.0361(9) Uani 1 1 d . . . . .
H22 H -0.056050 1.354482 0.564219 0.043 Uiso 1 1 calc R U . . .
O8 O 0.4017(3) 1.0212(13) 0.8926(2) 0.0851(16) Uani 1 1 d . . . . .
H8 H 0.449843 1.000507 0.908156 0.128 Uiso 1 1 d R U . . .
C26 C 0.2915(3) 0.8363(9) 0.83239(18) 0.0418(11) Uani 1 1 d . . . . .
H26 H 0.263873 1.001422 0.842336 0.050 Uiso 1 1 calc R U . . .
O3 O 0.2203(4) 0.0499(13) 0.2446(2) 0.0853(17) Uani 1 1 d . . . . .
H3 H 0.246102 -0.006262 0.220196 0.128 Uiso 1 1 d R U . . .
C5 C 0.3519(3) -0.1529(9) 0.4766(2) 0.0415(10) Uani 1 1 d . . . . .
H5A H 0.336029 -0.199601 0.437165 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1557(3) 0.2587(9) 0.31327(18) 0.0402(10) Uani 1 1 d . . . . .
H11 H 0.120863 0.096147 0.307916 0.048 Uiso 1 1 calc R U . . .
O9 O 0.0889(4) 0.3501(15) 0.9097(2) 0.100(2) Uani 1 1 d . . . . .
C15 C 0.0280(4) 0.2372(13) 0.1987(2) 0.0546(14) Uani 1 1 d . . . . .
C8 C 0.4015(3) -0.0234(11) 0.5926(3) 0.0485(12) Uani 1 1 d . . . . .
H8A H 0.418621 0.017734 0.632200 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4170(3) -0.2727(11) 0.5091(3) 0.0543(14) Uani 1 1 d . . . . .
H6 H 0.446281 -0.400967 0.492005 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4417(3) -0.2097(12) 0.5676(3) 0.0553(13) Uani 1 1 d . . . . .
H7 H 0.486623 -0.297785 0.589693 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1835(4) 0.5639(11) 0.8638(2) 0.0513(12) Uani 1 1 d . . . . .
H29A H 0.156763 0.738026 0.866572 0.062 Uiso 1 1 calc R U . . .
H29B H 0.164477 0.494426 0.824407 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3781(4) 0.8964(11) 0.8434(2) 0.0526(13) Uani 1 1 d . . . . .
C12 C 0.2299(4) 0.1988(12) 0.2890(2) 0.0548(13) Uani 1 1 d . . . . .
C30 C 0.1576(5) 0.3733(13) 0.9055(2) 0.0633(17) Uani 1 1 d . . . . .
C13 C 0.1079(4) 0.4923(10) 0.2836(2) 0.0525(13) Uani 1 1 d . . . . .
H13A H 0.139871 0.657791 0.292367 0.063 Uiso 1 1 calc R U . . .
H13B H 0.059016 0.513144 0.299871 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2721(4) 0.6129(10) 0.87168(19) 0.0480(12) Uani 1 1 d . . . . .
H28A H 0.298978 0.445835 0.863292 0.058 Uiso 1 1 calc R U . . .
H28B H 0.293247 0.662061 0.912208 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0837(5) 0.4654(12) 0.2187(2) 0.0639(17) Uani 1 1 d . . . . .
H14A H 0.057743 0.634293 0.203094 0.077 Uiso 1 1 calc R U . . .
H14B H 0.132496 0.442534 0.202450 0.077 Uiso 1 1 calc R U . . .
S1 S 0.38358(16) 0.5802(6) 0.05948(14) 0.1098(9) Uani 1 1 d . . . . .
S3 S 0.8276(2) 0.2523(7) 0.95644(12) 0.0694(13) Uani 0.574(8) 1 d . . P A 1
S2 S 0.5706(3) 0.4812(9) 0.7430(3) 0.0979(15) Uani 0.642(10) 1 d . . P B 1
O11 O 0.4583(4) 0.7213(16) 0.0821(3) 0.109(2) Uani 1 1 d . . . . .
C35 C 0.8010(16) 0.246(4) 0.8823(7) 0.100(6) Uani 0.574(8) 1 d . . P A 1
H35A H 0.788991 0.061569 0.869348 0.149 Uiso 0.574(8) 1 calc R U P A 1
H35B H 0.845262 0.314764 0.865558 0.149 Uiso 0.574(8) 1 calc R U P A 1
H35C H 0.753713 0.358344 0.869947 0.149 Uiso 0.574(8) 1 calc R U P A 1
C32 C 0.4073(9) 0.351(3) 0.0088(5) 0.140(5) Uani 1 1 d . . . . .
H32A H 0.450350 0.232818 0.027446 0.210 Uiso 1 1 calc R U . . .
H32B H 0.424662 0.449385 -0.022447 0.210 Uiso 1 1 calc R U . . .
H32C H 0.359994 0.243952 -0.006931 0.210 Uiso 1 1 calc R U . . .
C34 C 0.5849(8) 0.287(3) 0.6774(6) 0.080(3) Uani 0.642(10) 1 d . . P B 1
H34A H 0.602778 0.104759 0.688743 0.120 Uiso 0.642(10) 1 calc R U P B 1
H34B H 0.625232 0.376177 0.659632 0.120 Uiso 0.642(10) 1 calc R U P B 1
H34C H 0.534247 0.278948 0.649793 0.120 Uiso 0.642(10) 1 calc R U P B 1
C31 C 0.3713(12) 0.344(4) 0.1121(9) 0.174(7) Uani 1 1 d . . . . .
H31A H 0.363847 0.436895 0.147081 0.262 Uiso 1 1 calc R U . . .
H31B H 0.418826 0.229585 0.120891 0.262 Uiso 1 1 calc R U . . .
H31C H 0.324333 0.232582 0.097723 0.262 Uiso 1 1 calc R U . . .
C36 C 0.9237(13) 0.146(6) 0.9576(9) 0.097(6) Uani 0.574(8) 1 d . . P A 1
H36A H 0.958125 0.301489 0.955517 0.145 Uiso 0.574(8) 1 calc R U P A 1
H36B H 0.924603 0.028569 0.924554 0.145 Uiso 0.574(8) 1 calc R U P A 1
H36C H 0.943258 0.047294 0.993216 0.145 Uiso 0.574(8) 1 calc R U P A 1
O12 O 0.6492(8) 0.398(4) 0.7845(4) 0.133(6) Uani 0.642(10) 1 d . . P B 1
C33 C 0.4937(14) 0.338(5) 0.7591(10) 0.134(8) Uani 0.642(10) 1 d . . P B 1
H33A H 0.477280 0.433390 0.790989 0.201 Uiso 0.642(10) 1 calc R U P B 1
H33B H 0.506899 0.151828 0.770528 0.201 Uiso 0.642(10) 1 calc R U P B 1
H33C H 0.449891 0.339671 0.725618 0.201 Uiso 0.642(10) 1 calc R U P B 1
S2A S 0.5486(5) 0.383(3) 0.7123(4) 0.107(3) Uani 0.358(10) 1 d . U P B 2
O13 O 0.8255(9) 0.549(3) 0.9715(5) 0.102(4) Uani 0.574(8) 1 d . . P A 1
O12A O 0.5921(7) 0.200(3) 0.7539(8) 0.080(5) Uani 0.358(10) 1 d . U P B 2
C34A C 0.4478(13) 0.404(6) 0.7204(10) 0.075(6) Uani 0.358(10) 1 d . U P B 2
H34D H 0.440851 0.562041 0.743458 0.113 Uiso 0.358(10) 1 calc R U P B 2
H34E H 0.433656 0.242646 0.739810 0.113 Uiso 0.358(10) 1 calc R U P B 2
H34F H 0.413032 0.418929 0.682496 0.113 Uiso 0.358(10) 1 calc R U P B 2
C35A C 0.5741(11) 0.702(4) 0.7252(11) 0.073(5) Uani 0.358(10) 1 d . U P B 2
H35D H 0.624162 0.711746 0.753481 0.110 Uiso 0.358(10) 1 calc R U P B 2
H35E H 0.531848 0.794699 0.740390 0.110 Uiso 0.358(10) 1 calc R U P B 2
H35F H 0.581244 0.788896 0.689461 0.110 Uiso 0.358(10) 1 calc R U P B 2
S3A S 0.8648(5) 0.4236(13) 0.9610(2) 0.096(2) Uani 0.426(8) 1 d D U P A 2
O13A O 0.8031(11) 0.363(3) 0.9972(6) 0.096(5) Uani 0.426(8) 1 d . U P A 2
C37A C 0.940(3) 0.178(9) 0.9860(15) 0.119(10) Uani 0.426(8) 1 d . U P A 2
H37A H 0.918210 0.042477 1.008599 0.179 Uiso 0.426(8) 1 calc R U P A 2
H37B H 0.986030 0.265117 1.009996 0.179 Uiso 0.426(8) 1 calc R U P A 2
H37C H 0.956510 0.092651 0.952973 0.179 Uiso 0.426(8) 1 calc R U P A 2
C36A C 0.810(3) 0.358(9) 0.8915(10) 0.135(11) Uani 0.426(8) 1 d D U P A 2
H36D H 0.813873 0.512318 0.866607 0.203 Uiso 0.426(8) 1 calc R U P A 2
H36E H 0.753837 0.327318 0.893515 0.203 Uiso 0.426(8) 1 calc R U P A 2
H36F H 0.831631 0.199011 0.875876 0.203 Uiso 0.426(8) 1 calc R U P A 2
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
C16 N3 C24 118.2(3) . . ?
C1 N1 C9 118.5(4) . . ?
C25 N4 H4 120.2 . . ?
C25 N4 C26 119.6(4) . . ?
C26 N4 H4 120.2 . . ?
C10 N2 H2 120.8 . . ?
C10 N2 C11 118.3(4) . . ?
C11 N2 H2 120.8 . . ?
N3 C16 C1 117.7(3) . . ?
N3 C16 C17 123.0(4) . . ?
C17 C16 C1 119.2(4) . . ?
C24 C19 C18 117.0(4) . . ?
C20 C19 C24 118.5(4) . . ?
C20 C19 C18 124.5(4) . . ?
N3 C24 C19 123.1(4) . . ?
N3 C24 C23 117.7(3) . . ?
C23 C24 C19 119.1(4) . . ?
N1 C1 C16 116.9(3) . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 C16 119.9(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
N1 C9 C4 122.3(4) . . ?
N1 C9 C8 117.8(4) . . ?
C8 C9 C4 119.9(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C18 C25 120.6(4) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 C25 120.1(4) . . ?
C4 C3 C10 120.2(4) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 C10 120.4(4) . . ?
O6 C25 N4 121.4(4) . . ?
O6 C25 C18 122.3(4) . . ?
N4 C25 C18 116.2(4) . . ?
C9 C4 C5 117.4(4) . . ?
C3 C4 C9 117.5(4) . . ?
C3 C4 C5 125.0(4) . . ?
C30 O10 H10 109.5 . . ?
C15 O5 H5 109.5 . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
O1 C10 N2 122.5(4) . . ?
O1 C10 C3 120.7(4) . . ?
N2 C10 C3 116.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C27 O8 H8 115.9 . . ?
N4 C26 H26 106.9 . . ?
N4 C26 C27 112.9(4) . . ?
N4 C26 C28 111.4(4) . . ?
C27 C26 H26 106.9 . . ?
C27 C26 C28 111.4(4) . . ?
C28 C26 H26 106.9 . . ?
C12 O3 H3 139.9 . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
N2 C11 H11 108.1 . . ?
N2 C11 C12 109.7(4) . . ?
N2 C11 C13 109.7(4) . . ?
C12 C11 H11 108.1 . . ?
C12 C11 C13 112.9(4) . . ?
C13 C11 H11 108.1 . . ?
O4 C15 O5 122.3(7) . . ?
O4 C15 C14 126.7(5) . . ?
O5 C15 C14 111.0(6) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8A 119.7 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C30 C29 C28 115.9(5) . . ?
C28 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
O7 C27 O8 123.4(6) . . ?
O7 C27 C26 124.4(5) . . ?
O8 C27 C26 112.2(6) . . ?
O2 C12 O3 124.7(6) . . ?
O2 C12 C11 118.9(5) . . ?
O3 C12 C11 116.4(6) . . ?
O10 C30 C29 115.0(6) . . ?
O9 C30 O10 122.8(6) . . ?
O9 C30 C29 122.2(7) . . ?
C11 C13 H13A 108.6 . . ?
C11 C13 H13B 108.6 . . ?
C11 C13 C14 114.8(4) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C26 C28 H28A 109.3 . . ?
C26 C28 H28B 109.3 . . ?
C29 C28 C26 111.8(4) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C15 C14 C13 114.8(5) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
O11 S1 C32 105.3(6) . . ?
O11 S1 C31 106.1(8) . . ?
C31 S1 C32 97.1(8) . . ?
C36 S3 C35 94.2(11) . . ?
O13 S3 C35 104.0(8) . . ?
O13 S3 C36 111.2(11) . . ?
O12 S2 C34 98.7(7) . . ?
O12 S2 C33 112.0(11) . . ?
C33 S2 C34 102.0(9) . . ?
S3 C35 H35A 109.5 . . ?
S3 C35 H35B 109.5 . . ?
S3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S2 C33 H33A 109.5 . . ?
S2 C33 H33B 109.5 . . ?
S2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12A S2A C34A 110.3(11) . . ?
O12A S2A C35A 113.4(13) . . ?
C35A S2A C34A 98.4(13) . . ?
S2A C34A H34D 109.5 . . ?
S2A C34A H34E 109.5 . . ?
S2A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
S2A C35A H35D 109.5 . . ?
S2A C35A H35E 109.5 . . ?
S2A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O13A S3A C37A 102.0(15) . . ?
O13A S3A C36A 101.0(17) . . ?
C36A S3A C37A 114(2) . . ?
S3A C37A H37A 109.5 . . ?
S3A C37A H37B 109.5 . . ?
S3A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
S3A C36A H36D 109.5 . . ?
S3A C36A H36E 109.5 . . ?
S3A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.228(5) . ?
O6 C25 1.236(5) . ?
N3 C16 1.319(5) . ?
N3 C24 1.370(5) . ?
N1 C1 1.319(6) . ?
N1 C9 1.366(6) . ?
N4 H4 0.8800 . ?
N4 C25 1.340(5) . ?
N4 C26 1.455(5) . ?
N2 H2 0.8800 . ?
N2 C10 1.332(6) . ?
N2 C11 1.458(5) . ?
C16 C1 1.490(5) . ?
C16 C17 1.425(5) . ?
O4 C15 1.177(8) . ?
C19 C24 1.421(5) . ?
C19 C20 1.417(6) . ?
C19 C18 1.426(6) . ?
C24 C23 1.416(6) . ?
C1 C2 1.419(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C9 C4 1.423(6) . ?
C9 C8 1.417(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.358(7) . ?
C21 C22 1.409(6) . ?
C20 H20 0.9500 . ?
O2 C12 1.255(8) . ?
O7 C27 1.193(8) . ?
C18 C25 1.496(6) . ?
C3 C4 1.413(6) . ?
C3 C2 1.375(6) . ?
C3 C10 1.516(6) . ?
C4 C5 1.442(6) . ?
O10 H10 0.8400 . ?
O10 C30 1.302(9) . ?
O5 H5 0.8400 . ?
O5 C15 1.342(6) . ?
C2 H2A 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.375(6) . ?
C22 H22 0.9500 . ?
O8 H8 0.8401 . ?
O8 C27 1.315(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.481(9) . ?
C26 C28 1.529(7) . ?
O3 H3 0.8398 . ?
O3 C12 1.273(8) . ?
C5 H5A 0.9500 . ?
C5 C6 1.364(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.516(8) . ?
C11 C13 1.517(7) . ?
O9 C30 1.201(10) . ?
C15 C14 1.501(10) . ?
C8 H8A 0.9500 . ?
C8 C7 1.358(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(9) . ?
C7 H7 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.500(7) . ?
C29 C28 1.507(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
S1 O11 1.466(8) . ?
S1 C32 1.762(15) . ?
S1 C31 1.760(18) . ?
S3 C35 1.729(18) . ?
S3 C36 1.72(2) . ?
S3 O13 1.527(12) . ?
S2 C34 1.888(14) . ?
S2 O12 1.559(16) . ?
S2 C33 1.60(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S2A O12A 1.440(17) . ?
S2A C34A 1.77(2) . ?
S2A C35A 1.67(2) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
S3A O13A 1.512(17) . ?
S3A C37A 1.79(5) . ?
S3A C36A 1.761(13) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O6 0.88 1.99 2.853(5) 167.8 1_545 yes
N2 H2 O1 0.88 2.05 2.864(5) 152.6 1_565 yes
O10 H10 O13 0.84 1.75 2.586(11) 175.3 2_647 yes
O10 H10 O13A 0.84 1.82 2.492(13) 135.6 2_647 yes
O5 H5 O9 0.84 1.88 2.676(9) 157.7 2_546 yes
O8 H8 O11 0.84 1.89 2.552(8) 134.3 2_656 yes
O3 H3 O12 0.84 1.87 2.569(11) 139.3 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
N3 C16 C1 N1 -176.8(4) . . . . ?
N3 C16 C1 C2 3.3(5) . . . . ?
N3 C16 C17 C18 -1.6(6) . . . . ?
N3 C24 C23 C22 -178.9(4) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
N1 C9 C4 C3 -1.7(6) . . . . ?
N1 C9 C4 C5 177.5(4) . . . . ?
N1 C9 C8 C7 -178.1(5) . . . . ?
N4 C26 C27 O7 -16.7(8) . . . . ?
N4 C26 C27 O8 161.8(5) . . . . ?
N4 C26 C28 C29 -57.0(6) . . . . ?
N2 C11 C12 O2 -27.1(7) . . . . ?
N2 C11 C12 O3 152.9(5) . . . . ?
N2 C11 C13 C14 177.7(5) . . . . ?
C16 N3 C24 C19 2.2(5) . . . . ?
C16 N3 C24 C23 -178.1(4) . . . . ?
C16 C1 C2 C3 179.7(3) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C16 C17 C18 C25 -178.1(4) . . . . ?
O4 C15 C14 C13 12.6(9) . . . . ?
C19 C24 C23 C22 0.7(6) . . . . ?
C19 C18 C25 O6 -44.9(7) . . . . ?
C19 C18 C25 N4 132.5(4) . . . . ?
C24 N3 C16 C1 -179.7(3) . . . . ?
C24 N3 C16 C17 -0.2(5) . . . . ?
C24 C19 C20 C21 -0.6(6) . . . . ?
C24 C19 C18 C17 0.5(5) . . . . ?
C24 C19 C18 C25 179.9(3) . . . . ?
C24 C23 C22 C21 -0.3(6) . . . . ?
C1 N1 C9 C4 0.0(6) . . . . ?
C1 N1 C9 C8 179.9(4) . . . . ?
C1 C16 C17 C18 177.9(3) . . . . ?
C17 C16 C1 N1 3.7(5) . . . . ?
C17 C16 C1 C2 -176.2(4) . . . . ?
C17 C18 C25 O6 134.6(5) . . . . ?
C17 C18 C25 N4 -48.1(6) . . . . ?
C9 N1 C1 C16 -178.9(3) . . . . ?
C9 N1 C1 C2 1.0(6) . . . . ?
C9 C4 C5 C6 1.2(6) . . . . ?
C9 C8 C7 C6 0.0(8) . . . . ?
C20 C19 C24 N3 179.4(4) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C20 C19 C18 C17 178.6(4) . . . . ?
C20 C19 C18 C25 -1.9(6) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C18 C19 C24 N3 -2.4(5) . . . . ?
C18 C19 C24 C23 178.0(4) . . . . ?
C18 C19 C20 C21 -178.7(4) . . . . ?
C3 C4 C5 C6 -179.6(4) . . . . ?
C25 N4 C26 C27 -81.3(6) . . . . ?
C25 N4 C26 C28 152.4(5) . . . . ?
C4 C9 C8 C7 1.8(7) . . . . ?
C4 C3 C2 C1 -1.6(6) . . . . ?
C4 C3 C10 O1 39.0(6) . . . . ?
C4 C3 C10 N2 -140.0(4) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
O5 C15 C14 C13 -167.6(5) . . . . ?
C2 C3 C4 C9 2.5(6) . . . . ?
C2 C3 C4 C5 -176.7(4) . . . . ?
C2 C3 C10 O1 -140.9(4) . . . . ?
C2 C3 C10 N2 40.1(6) . . . . ?
C10 N2 C11 C12 -70.5(6) . . . . ?
C10 N2 C11 C13 164.9(5) . . . . ?
C10 C3 C4 C9 -177.4(4) . . . . ?
C10 C3 C4 C5 3.4(6) . . . . ?
C10 C3 C2 C1 178.3(4) . . . . ?
C22 C21 C20 C19 1.1(6) . . . . ?
C26 N4 C25 O6 1.8(8) . . . . ?
C26 N4 C25 C18 -175.5(4) . . . . ?
C5 C6 C7 C8 -1.2(9) . . . . ?
C11 N2 C10 O1 -7.9(7) . . . . ?
C11 N2 C10 C3 171.2(4) . . . . ?
C11 C13 C14 C15 64.0(8) . . . . ?
C8 C9 C4 C3 178.4(4) . . . . ?
C8 C9 C4 C5 -2.4(6) . . . . ?
C27 C26 C28 C29 175.9(4) . . . . ?
C12 C11 C13 C14 55.0(7) . . . . ?
C30 C29 C28 C26 -172.5(5) . . . . ?
C13 C11 C12 O2 95.6(6) . . . . ?
C13 C11 C12 O3 -84.4(7) . . . . ?
C28 C26 C27 O7 109.6(7) . . . . ?
C28 C26 C27 O8 -71.9(6) . . . . ?
C28 C29 C30 O10 -12.7(8) . . . . ?
C28 C29 C30 O9 167.8(7) . . . . ?
