#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/23/7242388.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_7242388
loop_
_publ_author_name
'Luo, Na'
'Li, Junhong'
'Sun, Tao'
'Wan, Suran'
'Li, Peijia'
'Wu, Nan'
'Yan, Ya'
'Bao, Xiaoping'
_publ_section_title
;
 Carbazole sulfonamide-based macrocyclic receptors capable of selective
 complexation of fluoride ion
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              10203
_journal_page_last               10211
_journal_paper_doi               10.1039/D1RA01285A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C28 H33 N3 O4 S2), F, C16 H36 N'
_chemical_formula_sum            'C72 H102 F N7 O8 S4'
_chemical_formula_weight         1340.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-24
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-10 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4040(17)
_cell_length_b                   16.5999(19)
_cell_length_c                   29.998(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      66.93
_cell_measurement_theta_min      2.95
_cell_volume                     8168.6(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1695
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            100660
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.018
_diffrn_reflns_theta_max         67.018
_diffrn_reflns_theta_min         2.946
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1593 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.7201.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 2762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         14480
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                8879
_reflns_number_total             14480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra01285a2.cif
_cod_data_source_block           a_a_sq
_cod_original_cell_volume        8168.7(16)
_cod_database_code               7242388
_shelx_shelxl_version_number     2018/3
_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.
;
_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
2. Restrained distances
 H2'B-H3B
 2.315 with sigma of 0.02
 H3B-H1'B
 2.96 with sigma of 0.02
 H1'B-H2'B
 2.404 with sigma of 0.02
 C68-C67 = C64-C63
 1.53 with sigma of 0.02
 C30-C29 \\sim C30-C31 \\sim C29-C31
 with sigma of 0.04
 C32-C33 \\sim C32-C30 \\sim C32-C29 \\sim C32-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17: within 1.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.8A
C32: within 1.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.8A
C69 \\sim C70 \\sim C71 \\sim C72: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
C32 \\sim C30 \\sim C29' \\sim C31': within 1.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.8A
C1' \\sim C2' \\sim C3: within 1.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.8A
C4 \\sim C1' \\sim C2' \\sim C3: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
C4 \\sim C1 \\sim C2 \\sim C10B: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
Uanis(C2) \\sim Ueq, Uanis(C1') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C32, C29, C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C1, C2, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1', C2', C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(H1'C)=Sof(C2')=Sof(H2'A)=Sof(H2'B)=Sof(H2'C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C29')=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31')=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B), C49(H49A,H49B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B),
 C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B),
  C70(H70A,H70B), C71(H71A,H71B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C6(H6), C10(H10), C14(H14), C16(H16), C23(H23),
 C24(H24), C25(H25), C27(H27), N4(H4), N5(H5), N6(H6A), C34(H34), C38(H38),
 C40(H40), C46(H46), C51(H51), C52(H52), C53(H53), C55(H55)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C10B(H10A,H10B,H10C), C1'(H1'A,H1'B,H1'C), C2'(H2'A,
 H2'B,H2'C), C3(H3A,H3B,H3C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F), C31'(H31D,H31E,H31F),
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C72(H72A,H72B,
 H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.07987(15) 0.59750(11) 0.82310(7) 0.0700(6) Uani 1 1 d . . . . .
S2 S -0.18168(12) 0.33531(11) 0.82637(7) 0.0640(5) Uani 1 1 d . . . . .
O1 O 0.1176(5) 0.6682(3) 0.8420(2) 0.105(2) Uani 1 1 d . . . . .
O2 O -0.0075(4) 0.5903(3) 0.8214(2) 0.0765(16) Uani 1 1 d . . . . .
O3 O -0.1739(4) 0.4218(3) 0.8218(2) 0.0746(16) Uani 1 1 d . . . . .
O4 O -0.2504(4) 0.3019(4) 0.8492(2) 0.090(2) Uani 1 1 d . . . . .
N1 N -0.0088(4) 0.4270(3) 0.8489(2) 0.0582(15) Uani 1 1 d . . . . .
H1 H -0.041676 0.458329 0.834877 0.070 Uiso 1 1 calc R U . . .
N2 N 0.1137(4) 0.5882(4) 0.7740(2) 0.0687(18) Uani 1 1 d . . . . .
H2 H 0.162159 0.605448 0.768765 0.082 Uiso 1 1 calc R U . . .
N3 N -0.1811(4) 0.2976(4) 0.7781(2) 0.0652(18) Uani 1 1 d . . . . .
H3 H -0.202977 0.250890 0.774697 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3117(6) 0.4615(7) 0.9198(4) 0.097(3) Uani 1 1 d . U . . .
C5 C 0.2256(6) 0.4547(5) 0.8983(3) 0.077(3) Uani 1 1 d . . . . .
C6 C 0.1920(6) 0.5191(5) 0.8737(3) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.222916 0.565593 0.870029 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1137(5) 0.5161(4) 0.8546(3) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.0687(5) 0.4466(4) 0.8616(3) 0.0616(19) Uani 1 1 d . . . . .
C9 C 0.1031(5) 0.3802(5) 0.8851(3) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.1799(5) 0.3862(5) 0.9031(3) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.201348 0.342809 0.918865 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0423(5) 0.3180(4) 0.8849(3) 0.0587(19) Uani 1 1 d . . . . .
C12 C -0.0263(5) 0.3495(4) 0.8620(2) 0.0562(17) Uani 1 1 d . . . . .
C13 C -0.0955(5) 0.3026(4) 0.8557(3) 0.0580(18) Uani 1 1 d . . . . .
C14 C -0.0945(5) 0.2222(4) 0.8728(3) 0.063(2) Uani 1 1 d . . . . .
H14 H -0.139641 0.189307 0.868405 0.076 Uiso 1 1 calc R U . . .
C15 C -0.0271(5) 0.1918(4) 0.8962(2) 0.0577(19) Uani 1 1 d . . . . .
C16 C 0.0412(5) 0.2395(5) 0.9022(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.086113 0.219665 0.917534 0.078 Uiso 1 1 calc R U . . .
C17 C -0.0286(6) 0.1046(5) 0.9146(3) 0.066(2) Uani 1 1 d . . . . .
C18 C -0.1140(7) 0.0736(6) 0.9227(5) 0.122(5) Uani 1 1 d . . . . .
H18A H -0.111840 0.017334 0.930001 0.183 Uiso 1 1 calc R U . . .
H18B H -0.146232 0.081077 0.896340 0.183 Uiso 1 1 calc R U . . .
H18C H -0.138155 0.102760 0.947010 0.183 Uiso 1 1 calc R U . . .
C19 C 0.0126(8) 0.1021(7) 0.9604(4) 0.120(4) Uani 1 1 d . . . . .
H19A H 0.001512 0.151217 0.976096 0.179 Uiso 1 1 calc R U . . .
H19B H 0.070420 0.096053 0.956620 0.179 Uiso 1 1 calc R U . . .
H19C H -0.008251 0.057290 0.977119 0.179 Uiso 1 1 calc R U . . .
C20 C 0.0132(11) 0.0498(6) 0.8819(4) 0.165(7) Uani 1 1 d . . . . .
H20A H 0.071135 0.052639 0.886188 0.247 Uiso 1 1 calc R U . . .
H20B H 0.000130 0.066379 0.852048 0.247 Uiso 1 1 calc R U . . .
H20C H -0.004932 -0.004528 0.886454 0.247 Uiso 1 1 calc R U . . .
C21 C 0.0689(5) 0.5524(4) 0.7369(3) 0.067(2) Uani 1 1 d . . . . .
H21A H 0.101686 0.557153 0.710110 0.080 Uiso 1 1 calc R U . . .
H21B H 0.019326 0.583176 0.732166 0.080 Uiso 1 1 calc R U . . .
C22 C 0.0460(5) 0.4639(4) 0.7433(2) 0.0595(19) Uani 1 1 d . . . . .
C23 C 0.1036(6) 0.4068(5) 0.7537(3) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.157789 0.422028 0.757356 0.090 Uiso 1 1 calc R U . . .
C24 C 0.0819(6) 0.3277(5) 0.7588(3) 0.076(2) Uani 1 1 d . . . . .
H24 H 0.121542 0.289809 0.766044 0.091 Uiso 1 1 calc R U . . .
C25 C 0.0039(6) 0.3037(5) 0.7535(3) 0.075(2) Uani 1 1 d . . . . .
H25 H -0.009289 0.249537 0.756716 0.091 Uiso 1 1 calc R U . . .
C26 C -0.0578(5) 0.3597(4) 0.7432(2) 0.0599(19) Uani 1 1 d . . . . .
C27 C -0.0334(5) 0.4402(4) 0.7381(3) 0.0582(18) Uani 1 1 d . . . . .
H27 H -0.072364 0.478739 0.730887 0.070 Uiso 1 1 calc R U . . .
C28 C -0.1459(6) 0.3363(5) 0.7385(3) 0.074(2) Uani 1 1 d . . . . .
H28A H -0.177320 0.384230 0.731778 0.089 Uiso 1 1 calc R U . . .
H28B H -0.151139 0.299835 0.713439 0.089 Uiso 1 1 calc R U . . .
C1 C 0.3412(16) 0.5501(16) 0.9219(11) 0.110(6) Uani 0.434(13) 1 d . U P A 1
H1A H 0.334547 0.574746 0.893165 0.165 Uiso 0.434(13) 1 calc R U P A 1
H1B H 0.397763 0.551342 0.930155 0.165 Uiso 0.434(13) 1 calc R U P A 1
H1C H 0.309746 0.579002 0.943578 0.165 Uiso 0.434(13) 1 calc R U P A 1
C2 C 0.298(2) 0.4261(19) 0.9657(10) 0.113(5) Uani 0.434(13) 1 d . U P A 1
H2A H 0.282590 0.468106 0.985959 0.170 Uiso 0.434(13) 1 calc R U P A 1
H2B H 0.347612 0.401324 0.975902 0.170 Uiso 0.434(13) 1 calc R U P A 1
H2C H 0.255680 0.386419 0.964252 0.170 Uiso 0.434(13) 1 calc R U P A 1
C10B C 0.3657(18) 0.405(2) 0.8946(11) 0.118(7) Uani 0.434(13) 1 d . U P A 1
H10A H 0.372926 0.356443 0.911392 0.177 Uiso 0.434(13) 1 calc R U P A 1
H10B H 0.417788 0.430062 0.889722 0.177 Uiso 0.434(13) 1 calc R U P A 1
H10C H 0.341177 0.392607 0.866347 0.177 Uiso 0.434(13) 1 calc R U P A 1
C1' C 0.3079(16) 0.5305(15) 0.9556(9) 0.133(8) Uani 0.566(13) 1 d . U P A 2
H1'A H 0.293314 0.580254 0.941320 0.199 Uiso 0.566(13) 1 calc R U P A 2
H1'B H 0.360222 0.536125 0.969534 0.199 Uiso 0.566(13) 1 calc DR U P A 2
H1'C H 0.267765 0.517310 0.977687 0.199 Uiso 0.566(13) 1 calc R U P A 2
C2' C 0.3344(12) 0.3835(13) 0.9457(7) 0.104(6) Uani 0.566(13) 1 d . U P A 2
H2'A H 0.291510 0.370472 0.966259 0.155 Uiso 0.566(13) 1 calc R U P A 2
H2'B H 0.384213 0.391976 0.961827 0.155 Uiso 0.566(13) 1 calc DR U P A 2
H2'C H 0.341426 0.339949 0.925021 0.155 Uiso 0.566(13) 1 calc R U P A 2
C3 C 0.3808(13) 0.4704(18) 0.8838(8) 0.136(8) Uani 0.566(13) 1 d . U P A 2
H3A H 0.363311 0.446027 0.856391 0.205 Uiso 0.566(13) 1 calc R U P A 2
H3B H 0.429383 0.444147 0.894133 0.205 Uiso 0.566(13) 1 calc DR U P A 2
H3C H 0.391882 0.526497 0.878841 0.205 Uiso 0.566(13) 1 calc R U P A 2
S3 S 0.30158(12) 0.46776(11) 0.68109(7) 0.0585(5) Uani 1 1 d . . . . .
S4 S 0.57589(14) 0.21733(10) 0.69022(7) 0.0627(5) Uani 1 1 d . . . . .
O5 O 0.2273(3) 0.4944(4) 0.6612(2) 0.0783(17) Uani 1 1 d . . . . .
O6 O 0.3139(3) 0.3824(3) 0.69027(19) 0.0652(14) Uani 1 1 d . . . . .
O7 O 0.4881(3) 0.2242(3) 0.69570(19) 0.0705(15) Uani 1 1 d . . . . .
O8 O 0.6111(4) 0.1447(3) 0.6721(2) 0.0849(19) Uani 1 1 d . . . . .
N4 N 0.4765(4) 0.3789(3) 0.65841(19) 0.0520(14) Uani 1 1 d . . . . .
H4 H 0.447873 0.350458 0.676538 0.062 Uiso 1 1 calc R U . . .
N5 N 0.6171(4) 0.2326(4) 0.7376(2) 0.0624(16) Uani 1 1 d . . . . .
H5 H 0.666068 0.215687 0.741682 0.075 Uiso 1 1 calc R U . . .
N6 N 0.3129(4) 0.5146(3) 0.72684(19) 0.0595(16) Uani 1 1 d . . . . .
H6A H 0.294635 0.563030 0.728617 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4246(6) 0.6721(4) 0.5647(3) 0.077(2) Uani 1 1 d D U . . .
C33 C 0.4346(5) 0.5950(4) 0.5907(3) 0.064(2) Uani 1 1 d D . . . .
C34 C 0.3734(5) 0.5661(4) 0.6194(3) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.325352 0.595621 0.621434 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3799(5) 0.4964(4) 0.6450(2) 0.0546(17) Uani 1 1 d . . . . .
C36 C 0.4523(5) 0.4513(4) 0.6396(2) 0.0540(17) Uani 1 1 d . . . . .
C37 C 0.5138(5) 0.4778(4) 0.6112(3) 0.0576(18) Uani 1 1 d . . . . .
C38 C 0.5042(5) 0.5500(4) 0.5876(3) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.546307 0.567762 0.569368 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5785(5) 0.4199(4) 0.6140(3) 0.0554(18) Uani 1 1 d . . . . .
C40 C 0.6533(5) 0.4141(4) 0.5925(3) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.667990 0.453102 0.571687 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7062(5) 0.3516(4) 0.6013(3) 0.062(2) Uani 1 1 d . . . . .
C42 C 0.7893(6) 0.3452(5) 0.5798(3) 0.073(2) Uani 1 1 d . . . . .
C43 C 0.7989(7) 0.4032(7) 0.5424(4) 0.113(4) Uani 1 1 d . . . . .
H43A H 0.800221 0.457094 0.554015 0.170 Uiso 1 1 calc R U . . .
H43B H 0.753853 0.397741 0.522245 0.170 Uiso 1 1 calc R U . . .
H43C H 0.848875 0.392230 0.526909 0.170 Uiso 1 1 calc R U . . .
C44 C 0.8009(7) 0.2614(6) 0.5598(4) 0.115(4) Uani 1 1 d . . . . .
H44A H 0.755293 0.248756 0.541007 0.172 Uiso 1 1 calc R U . . .
H44B H 0.804779 0.222381 0.583265 0.172 Uiso 1 1 calc R U . . .
H44C H 0.850081 0.260524 0.542377 0.172 Uiso 1 1 calc R U . . .
C45 C 0.8551(7) 0.3591(7) 0.6160(4) 0.103(3) Uani 1 1 d . . . . .
H45A H 0.908211 0.353117 0.602993 0.154 Uiso 1 1 calc R U . . .
H45B H 0.848292 0.320324 0.639436 0.154 Uiso 1 1 calc R U . . .
H45C H 0.849473 0.412437 0.627929 0.154 Uiso 1 1 calc R U . . .
C46 C 0.6784(6) 0.2925(4) 0.6327(3) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.713579 0.250338 0.639568 0.082 Uiso 1 1 calc R U . . .
C47 C 0.6034(5) 0.2937(4) 0.6536(2) 0.0540(17) Uani 1 1 d . . . . .
C48 C 0.5529(5) 0.3597(4) 0.6437(2) 0.0553(18) Uani 1 1 d . . . . .
C49 C 0.5768(6) 0.2730(5) 0.7740(3) 0.073(2) Uani 1 1 d . . . . .
H49A H 0.613417 0.273603 0.799426 0.088 Uiso 1 1 calc R U . . .
H49B H 0.529190 0.241876 0.782397 0.088 Uiso 1 1 calc R U . . .
C50 C 0.5502(5) 0.3586(5) 0.7645(3) 0.063(2) Uani 1 1 d . . . . .
C51 C 0.6043(5) 0.4140(5) 0.7481(3) 0.073(2) Uani 1 1 d . . . . .
H51 H 0.658733 0.400260 0.744020 0.088 Uiso 1 1 calc R U . . .
C52 C 0.5766(6) 0.4920(5) 0.7375(4) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.613169 0.529423 0.725958 0.106 Uiso 1 1 calc R U . . .
C53 C 0.4971(5) 0.5136(5) 0.7438(3) 0.069(2) Uani 1 1 d . . . . .
H53 H 0.480485 0.565916 0.737357 0.083 Uiso 1 1 calc R U . . .
C54 C 0.4405(5) 0.4575(4) 0.7600(3) 0.0584(19) Uani 1 1 d . . . . .
C55 C 0.4691(5) 0.3796(4) 0.7701(3) 0.0607(19) Uani 1 1 d . . . . .
H55 H 0.432543 0.341297 0.780741 0.073 Uiso 1 1 calc R U . . .
C56 C 0.3529(5) 0.4799(5) 0.7665(3) 0.064(2) Uani 1 1 d . . . . .
H56A H 0.322992 0.432189 0.775455 0.077 Uiso 1 1 calc R U . . .
H56B H 0.349366 0.518538 0.790638 0.077 Uiso 1 1 calc R U . . .
C29 C 0.3443(16) 0.7154(17) 0.5719(10) 0.095(8) Uani 0.434(13) 1 d D . P A 1
H29A H 0.340220 0.759821 0.551550 0.143 Uiso 0.434(13) 1 calc R U P A 1
H29B H 0.341685 0.735055 0.601973 0.143 Uiso 0.434(13) 1 calc R U P A 1
H29C H 0.300011 0.678688 0.566777 0.143 Uiso 0.434(13) 1 calc R U P A 1
C30 C 0.433(2) 0.653(2) 0.5154(8) 0.095(7) Uani 0.434(13) 1 d D U P A 1
H30A H 0.409269 0.601247 0.509352 0.143 Uiso 0.434(13) 1 calc R U P A 1
H30B H 0.490006 0.651674 0.507578 0.143 Uiso 0.434(13) 1 calc R U P A 1
H30C H 0.406041 0.693438 0.498158 0.143 Uiso 0.434(13) 1 calc R U P A 1
C31 C 0.4953(14) 0.7291(12) 0.5764(9) 0.092(6) Uani 0.434(13) 1 d D . P A 1
H31A H 0.492749 0.776031 0.557732 0.139 Uiso 0.434(13) 1 calc R U P A 1
H31B H 0.546222 0.701948 0.571709 0.139 Uiso 0.434(13) 1 calc R U P A 1
H31C H 0.491033 0.745038 0.607087 0.139 Uiso 0.434(13) 1 calc R U P A 1
C29' C 0.3448(19) 0.6849(19) 0.5477(11) 0.142(9) Uani 0.566(13) 1 d . U P A 2
H29D H 0.316330 0.634458 0.546227 0.213 Uiso 0.566(13) 1 calc R U P A 2
H29E H 0.348290 0.707848 0.518365 0.213 Uiso 0.566(13) 1 calc R U P A 2
H29F H 0.315821 0.721144 0.566961 0.213 Uiso 0.566(13) 1 calc R U P A 2
C30' C 0.481(2) 0.6782(18) 0.5253(10) 0.167(18) Uani 0.566(13) 1 d . . P A 2
H30D H 0.536037 0.682709 0.535564 0.251 Uiso 0.566(13) 1 calc R U P A 2
H30E H 0.466900 0.724916 0.508065 0.251 Uiso 0.566(13) 1 calc R U P A 2
H30F H 0.475313 0.630857 0.507190 0.251 Uiso 0.566(13) 1 calc R U P A 2
C31' C 0.432(2) 0.7411(11) 0.5976(8) 0.131(8) Uani 0.566(13) 1 d . U P A 2
H31D H 0.391828 0.734737 0.620692 0.196 Uiso 0.566(13) 1 calc R U P A 2
H31E H 0.422658 0.791210 0.582349 0.196 Uiso 0.566(13) 1 calc R U P A 2
H31F H 0.485317 0.741168 0.610458 0.196 Uiso 0.566(13) 1 calc R U P A 2
F1 F 0.2468(2) 0.6572(2) 0.7416(2) 0.0791(15) Uani 1 1 d . . . . .
N7 N 0.2717(5) 0.1660(4) 0.6455(2) 0.0683(18) Uani 1 1 d . . . . .
C57 C 0.2855(6) 0.1792(5) 0.6958(3) 0.071(2) Uani 1 1 d . . . . .
H57A H 0.341955 0.166511 0.702457 0.085 Uiso 1 1 calc R U . . .
H57B H 0.277682 0.235985 0.702146 0.085 Uiso 1 1 calc R U . . .
C58 C 0.2332(6) 0.1324(6) 0.7265(3) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.242998 0.075273 0.722339 0.107 Uiso 1 1 calc R U . . .
H58B H 0.176313 0.143157 0.720055 0.107 Uiso 1 1 calc R U . . .
C59 C 0.2522(6) 0.1558(6) 0.7737(3) 0.086(3) Uani 1 1 d . . . . .
H59A H 0.242981 0.213220 0.776745 0.104 Uiso 1 1 calc R U . . .
H59B H 0.309702 0.146125 0.778905 0.104 Uiso 1 1 calc R U . . .
C60 C 0.2039(11) 0.1127(11) 0.8100(5) 0.186(8) Uani 1 1 d . . . . .
H60A H 0.150258 0.100358 0.799126 0.280 Uiso 1 1 calc R U . . .
H60B H 0.199706 0.146902 0.835684 0.280 Uiso 1 1 calc R U . . .
H60C H 0.231268 0.063680 0.818011 0.280 Uiso 1 1 calc R U . . .
C61 C 0.2863(6) 0.0812(5) 0.6315(3) 0.078(2) Uani 1 1 d . . . . .
H61A H 0.276994 0.077702 0.599674 0.093 Uiso 1 1 calc R U . . .
H61B H 0.245644 0.047659 0.645929 0.093 Uiso 1 1 calc R U . . .
C62 C 0.3688(7) 0.0457(5) 0.6412(3) 0.093(3) Uani 1 1 d . . . . .
H62A H 0.410152 0.083580 0.631503 0.112 Uiso 1 1 calc R U . . .
H62B H 0.374332 0.039341 0.673197 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3848(8) -0.0337(7) 0.6195(4) 0.112(4) Uani 1 1 d D . . . .
H63A H 0.342486 -0.071113 0.628638 0.135 Uiso 1 1 calc R U . . .
H63B H 0.436255 -0.054372 0.630548 0.135 Uiso 1 1 calc R U . . .
C64 C 0.3879(9) -0.0326(8) 0.5694(4) 0.134(5) Uani 1 1 d D . . . .
H64A H 0.335731 -0.016887 0.557876 0.201 Uiso 1 1 calc R U . . .
H64B H 0.401595 -0.085300 0.558638 0.201 Uiso 1 1 calc R U . . .
H64C H 0.428562 0.005276 0.559808 0.201 Uiso 1 1 calc R U . . .
C65 C 0.1858(6) 0.1884(6) 0.6317(3) 0.086(3) Uani 1 1 d . . . . .
H65A H 0.182117 0.182400 0.599592 0.104 Uiso 1 1 calc R U . . .
H65B H 0.149047 0.149200 0.644768 0.104 Uiso 1 1 calc R U . . .
C66 C 0.1544(7) 0.2711(6) 0.6434(4) 0.100(3) Uani 1 1 d . . . . .
H66A H 0.145057 0.273050 0.675340 0.119 Uiso 1 1 calc R U . . .
H66B H 0.196609 0.310126 0.636580 0.119 Uiso 1 1 calc R U . . .
C67 C 0.0807(8) 0.2952(9) 0.6212(5) 0.134(5) Uani 1 1 d D . . . .
H67A H 0.061870 0.345055 0.634553 0.161 Uiso 1 1 calc R U . . .
H67B H 0.039449 0.254603 0.626711 0.161 Uiso 1 1 calc R U . . .
C68 C 0.0877(10) 0.3083(9) 0.5691(5) 0.156(6) Uani 1 1 d D . . . .
H68A H 0.100668 0.257984 0.554978 0.234 Uiso 1 1 calc R U . . .
H68B H 0.130017 0.346693 0.562965 0.234 Uiso 1 1 calc R U . . .
H68C H 0.036809 0.328059 0.557790 0.234 Uiso 1 1 calc R U . . .
C69 C 0.3325(6) 0.2226(5) 0.6225(3) 0.074(2) Uani 1 1 d . U . . .
H69A H 0.322563 0.276956 0.633155 0.088 Uiso 1 1 calc R U . . .
H69B H 0.387070 0.207677 0.631905 0.088 Uiso 1 1 calc R U . . .
C70 C 0.3305(7) 0.2238(7) 0.5717(3) 0.097(3) Uani 1 1 d . U . . .
H70A H 0.335139 0.169263 0.560377 0.116 Uiso 1 1 calc R U . . .
H70B H 0.279064 0.246014 0.561575 0.116 Uiso 1 1 calc R U . . .
C71 C 0.4006(9) 0.2747(8) 0.5544(4) 0.125(4) Uani 1 1 d . U . . .
H71A H 0.405266 0.322632 0.572677 0.150 Uiso 1 1 calc R U . . .
H71B H 0.387942 0.291911 0.524243 0.150 Uiso 1 1 calc R U . . .
C72 C 0.4871(11) 0.2291(11) 0.5540(5) 0.176(6) Uani 1 1 d . U . . .
H72A H 0.530108 0.267724 0.557683 0.263 Uiso 1 1 calc R U . . .
H72B H 0.493907 0.201582 0.526067 0.263 Uiso 1 1 calc R U . . .
H72C H 0.488855 0.190777 0.577909 0.263 Uiso 1 1 calc R 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'
F F 0.0727 0.0534 '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
O1 S1 N2 107.2(4) . . ?
O1 S1 C7 106.4(4) . . ?
O2 S1 O1 120.6(4) . . ?
O2 S1 N2 108.0(4) . . ?
O2 S1 C7 105.8(4) . . ?
N2 S1 C7 108.5(4) . . ?
O3 S2 N3 107.9(4) . . ?
O3 S2 C13 106.5(4) . . ?
O4 S2 O3 120.0(4) . . ?
O4 S2 N3 106.9(4) . . ?
O4 S2 C13 106.0(4) . . ?
N3 S2 C13 109.4(4) . . ?
C8 N1 H1 125.1 . . ?
C8 N1 C12 109.8(6) . . ?
C12 N1 H1 125.1 . . ?
S1 N2 H2 117.5 . . ?
C21 N2 S1 125.0(6) . . ?
C21 N2 H2 117.5 . . ?
S2 N3 H3 117.6 . . ?
C28 N3 S2 124.8(5) . . ?
C28 N3 H3 117.6 . . ?
C5 C4 C1' 107.5(13) . . ?
C5 C4 C3 112.0(11) . . ?
C1 C4 C5 111.7(12) . . ?
C2 C4 C5 102.4(14) . . ?
C2 C4 C1 112.3(19) . . ?
C10B C4 C5 106.3(14) . . ?
C10B C4 C1 115.4(19) . . ?
C10B C4 C2 108(2) . . ?
C1' C4 C3 115.5(16) . . ?
C2' C4 C5 111.3(10) . . ?
C2' C4 C1' 106.0(14) . . ?
C2' C4 C3 104.4(15) . . ?
C6 C5 C4 121.0(8) . . ?
C10 C5 C4 120.9(8) . . ?
C10 C5 C6 118.1(8) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(8) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 S1 119.0(6) . . ?
C8 C7 S1 123.9(6) . . ?
C8 C7 C6 117.1(7) . . ?
N1 C8 C7 130.8(7) . . ?
N1 C8 C9 108.7(7) . . ?
C7 C8 C9 120.5(7) . . ?
C8 C9 C11 106.3(7) . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 C11 133.7(7) . . ?
C5 C10 C9 121.3(8) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C9 106.7(6) . . ?
C16 C11 C9 132.5(7) . . ?
C16 C11 C12 120.8(7) . . ?
N1 C12 C11 108.5(6) . . ?
N1 C12 C13 131.0(7) . . ?
C13 C12 C11 120.5(6) . . ?
C12 C13 S2 123.7(6) . . ?
C12 C13 C14 117.6(7) . . ?
C14 C13 S2 118.7(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C17 120.2(7) . . ?
C16 C15 C14 119.7(7) . . ?
C16 C15 C17 120.1(7) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.7(7) . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C15 112.9(7) . . ?
C18 C17 C19 104.8(9) . . ?
C19 C17 C15 109.8(7) . . ?
C20 C17 C15 109.0(7) . . ?
C20 C17 C18 108.8(10) . . ?
C20 C17 C19 111.6(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N2 C21 C22 114.7(6) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C23 C22 C21 121.5(8) . . ?
C27 C22 C21 119.6(7) . . ?
C27 C22 C23 118.8(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(9) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C28 122.7(7) . . ?
C27 C26 C25 116.6(8) . . ?
C27 C26 C28 120.7(7) . . ?
C22 C27 C26 122.1(7) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
N3 C28 C26 114.6(7) . . ?
N3 C28 H28A 108.6 . . ?
N3 C28 H28B 108.6 . . ?
C26 C28 H28A 108.6 . . ?
C26 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C10B H10A 109.5 . . ?
C4 C10B H10B 109.5 . . ?
C4 C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C4 C1' H1'A 109.5 . . ?
C4 C1' H1'B 109.5 . . ?
C4 C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C4 C2' H2'A 109.5 . . ?
C4 C2' H2'B 109.5 . . ?
C4 C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 S3 O6 119.9(4) . . ?
O5 S3 N6 108.0(4) . . ?
O5 S3 C35 106.6(4) . . ?
O6 S3 N6 107.2(3) . . ?
O6 S3 C35 106.3(3) . . ?
N6 S3 C35 108.5(4) . . ?
O7 S4 N5 107.8(3) . . ?
O7 S4 C47 105.8(3) . . ?
O8 S4 O7 120.3(4) . . ?
O8 S4 N5 107.4(4) . . ?
O8 S4 C47 105.5(3) . . ?
N5 S4 C47 109.8(4) . . ?
C36 N4 H4 125.3 . . ?
C48 N4 H4 125.3 . . ?
C48 N4 C36 109.5(6) . . ?
S4 N5 H5 118.1 . . ?
C49 N5 S4 123.7(5) . . ?
C49 N5 H5 118.1 . . ?
S3 N6 H6A 118.1 . . ?
C56 N6 S3 123.9(5) . . ?
C56 N6 H6A 118.1 . . ?
C33 C32 C29 115.1(12) . . ?
C33 C32 C30 108.3(16) . . ?
C33 C32 C31 108.8(11) . . ?
C33 C32 C31' 107.3(10) . . ?
C29 C32 C30 108.7(17) . . ?
C29 C32 C31 109.3(15) . . ?
C30 C32 C31 106.3(14) . . ?
C29' C32 C33 114.4(14) . . ?
C29' C32 C30' 106(2) . . ?
C29' C32 C31' 101.0(17) . . ?
C30' C32 C33 113.4(12) . . ?
C30' C32 C31' 114.4(18) . . ?
C34 C33 C32 121.8(7) . . ?
C38 C33 C32 121.4(7) . . ?
C38 C33 C34 116.7(6) . . ?
C33 C34 H34 117.8 . . ?
C35 C34 C33 124.5(7) . . ?
C35 C34 H34 117.8 . . ?
C34 C35 S3 120.8(6) . . ?
C34 C35 C36 116.2(7) . . ?
C36 C35 S3 123.0(5) . . ?
N4 C36 C35 130.8(7) . . ?
N4 C36 C37 108.4(6) . . ?
C37 C36 C35 120.8(6) . . ?
C36 C37 C38 119.9(7) . . ?
C36 C37 C39 106.8(6) . . ?
C38 C37 C39 133.4(7) . . ?
C33 C38 C37 121.9(7) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C37 132.3(6) . . ?
C40 C39 C48 120.6(6) . . ?
C48 C39 C37 107.1(6) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 122.6(7) . . ?
C40 C41 C46 116.3(7) . . ?
C46 C41 C42 121.2(7) . . ?
C41 C42 C44 110.2(8) . . ?
C41 C42 C45 108.6(7) . . ?
C43 C42 C41 111.8(7) . . ?
C43 C42 C44 106.2(9) . . ?
C43 C42 C45 111.0(9) . . ?
C44 C42 C45 109.0(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46 117.6 . . ?
C47 C46 C41 124.8(7) . . ?
C47 C46 H46 117.6 . . ?
C46 C47 S4 120.5(5) . . ?
C46 C47 C48 116.2(7) . . ?
C48 C47 S4 123.3(6) . . ?
N4 C48 C39 108.3(6) . . ?
N4 C48 C47 130.9(7) . . ?
C39 C48 C47 120.9(7) . . ?
N5 C49 H49A 108.5 . . ?
N5 C49 H49B 108.5 . . ?
N5 C49 C50 115.3(7) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C51 C50 C49 120.8(8) . . ?
C51 C50 C55 119.7(8) . . ?
C55 C50 C49 119.4(8) . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(9) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(9) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 117.7(7) . . ?
C53 C54 C56 121.0(7) . . ?
C55 C54 C56 121.3(7) . . ?
C50 C55 C54 121.6(8) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
N6 C56 C54 114.8(6) . . ?
N6 C56 H56A 108.6 . . ?
N6 C56 H56B 108.6 . . ?
C54 C56 H56A 108.6 . . ?
C54 C56 H56B 108.6 . . ?
H56A C56 H56B 107.5 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C29' H29D 109.5 . . ?
C32 C29' H29E 109.5 . . ?
C32 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C32 C30' H30D 109.5 . . ?
C32 C30' H30E 109.5 . . ?
C32 C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32 C31' H31D 109.5 . . ?
C32 C31' H31E 109.5 . . ?
C32 C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C61 N7 C57 112.7(6) . . ?
C61 N7 C65 107.8(7) . . ?
C61 N7 C69 110.5(7) . . ?
C65 N7 C57 111.6(7) . . ?
C65 N7 C69 109.4(7) . . ?
C69 N7 C57 104.8(6) . . ?
N7 C57 H57A 108.1 . . ?
N7 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C58 C57 N7 116.7(8) . . ?
C58 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.4(9) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
C58 C59 C60 116.5(10) . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N7 C61 H61A 107.9 . . ?
N7 C61 H61B 107.9 . . ?
N7 C61 C62 117.5(8) . . ?
H61A C61 H61B 107.2 . . ?
C62 C61 H61A 107.9 . . ?
C62 C61 H61B 107.9 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 C61 114.8(9) . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C62 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
C62 C63 C64 115.5(10) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 107.7 . . ?
N7 C65 H65B 107.7 . . ?
H65A C65 H65B 107.1 . . ?
C66 C65 N7 118.5(8) . . ?
C66 C65 H65A 107.7 . . ?
C66 C65 H65B 107.7 . . ?
C65 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 C65 115.6(10) . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
C66 C67 H67A 108.3 . . ?
C66 C67 H67B 108.3 . . ?
C66 C67 C68 115.8(11) . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 108.2 . . ?
N7 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 N7 116.2(7) . . ?
C70 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
C71 C70 C69 109.5(8) . . ?
C71 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
C70 C71 C72 114.1(12) . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
S1 O1 1.443(5) . ?
S1 O2 1.438(6) . ?
S1 N2 1.581(7) . ?
S1 C7 1.740(8) . ?
S2 O3 1.447(5) . ?
S2 O4 1.430(6) . ?
S2 N3 1.578(6) . ?
S2 C13 1.750(8) . ?
N1 H1 0.8600 . ?
N1 C8 1.367(10) . ?
N1 C12 1.375(9) . ?
N2 H2 0.8600 . ?
N2 C21 1.460(10) . ?
N3 H3 0.8600 . ?
N3 C28 1.468(10) . ?
C4 C5 1.558(12) . ?
C4 C1 1.55(3) . ?
C4 C2 1.51(3) . ?
C4 C10B 1.50(3) . ?
C4 C1' 1.57(3) . ?
C4 C2' 1.56(2) . ?
C4 C3 1.57(2) . ?
C5 C6 1.411(12) . ?
C5 C10 1.369(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(11) . ?
C7 C8 1.384(10) . ?
C8 C9 1.426(10) . ?
C9 C10 1.375(11) . ?
C9 C11 1.435(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.419(10) . ?
C11 C16 1.401(10) . ?
C12 C13 1.390(10) . ?
C13 C14 1.430(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(11) . ?
C15 C16 1.384(11) . ?
C15 C17 1.549(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.513(14) . ?
C17 C19 1.531(12) . ?
C17 C20 1.504(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.529(9) . ?
C22 C23 1.374(11) . ?
C22 C27 1.369(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.349(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(12) . ?
C26 C27 1.404(9) . ?
C26 C28 1.503(11) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
S3 O5 1.426(5) . ?
S3 O6 1.457(5) . ?
S3 N6 1.588(6) . ?
S3 C35 1.746(7) . ?
S4 O7 1.454(6) . ?
S4 O8 1.443(5) . ?
S4 N5 1.594(6) . ?
S4 C47 1.737(7) . ?
N4 H4 0.8600 . ?
N4 C36 1.385(8) . ?
N4 C48 1.366(9) . ?
N5 H5 0.8600 . ?
N5 C49 1.442(10) . ?
N6 H6A 0.8600 . ?
N6 C56 1.474(9) . ?
C32 C33 1.507(9) . ?
C32 C29 1.517(18) . ?
C32 C30 1.52(2) . ?
C32 C31 1.538(18) . ?
C32 C29' 1.42(3) . ?
C32 C30' 1.50(2) . ?
C32 C31' 1.52(2) . ?
C33 C34 1.408(11) . ?
C33 C38 1.367(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(10) . ?
C35 C36 1.414(10) . ?
C36 C37 1.392(10) . ?
C37 C38 1.400(9) . ?
C37 C39 1.434(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(11) . ?
C39 C48 1.403(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(10) . ?
C41 C42 1.513(12) . ?
C41 C46 1.434(10) . ?
C42 C43 1.487(12) . ?
C42 C44 1.526(12) . ?
C42 C45 1.547(14) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(11) . ?
C47 C48 1.405(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.513(11) . ?
C50 C51 1.369(12) . ?
C50 C55 1.387(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.408(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.366(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.402(11) . ?
C54 C55 1.409(10) . ?
C54 C56 1.498(10) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
N7 C57 1.543(10) . ?
N7 C61 1.487(10) . ?
N7 C65 1.515(11) . ?
N7 C69 1.534(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.478(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.500(15) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.525(16) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.503(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.494(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.503(14) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.508(13) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.438(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.581(16) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.524(11) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.520(14) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.61(2) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
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
S1 N2 C21 C22 -62.0(10) . . . . ?
S1 C7 C8 N1 -3.8(13) . . . . ?
S1 C7 C8 C9 175.5(7) . . . . ?
S2 N3 C28 C26 55.8(10) . . . . ?
S2 C13 C14 C15 179.3(6) . . . . ?
O1 S1 N2 C21 -149.8(6) . . . . ?
O1 S1 C7 C6 -31.3(8) . . . . ?
O1 S1 C7 C8 150.0(8) . . . . ?
O2 S1 N2 C21 -18.5(7) . . . . ?
O2 S1 C7 C6 -160.6(7) . . . . ?
O2 S1 C7 C8 20.6(8) . . . . ?
O3 S2 N3 C28 22.9(8) . . . . ?
O3 S2 C13 C12 -14.8(8) . . . . ?
O3 S2 C13 C14 167.6(6) . . . . ?
O4 S2 N3 C28 153.2(7) . . . . ?
O4 S2 C13 C12 -143.5(7) . . . . ?
O4 S2 C13 C14 38.8(7) . . . . ?
N1 C8 C9 C10 -177.3(8) . . . . ?
N1 C8 C9 C11 1.5(9) . . . . ?
N1 C12 C13 S2 1.2(12) . . . . ?
N1 C12 C13 C14 178.8(8) . . . . ?
N2 S1 C7 C6 83.7(7) . . . . ?
N2 S1 C7 C8 -95.0(8) . . . . ?
N2 C21 C22 C23 -53.8(11) . . . . ?
N2 C21 C22 C27 127.1(8) . . . . ?
N3 S2 C13 C12 101.6(7) . . . . ?
N3 S2 C13 C14 -76.1(7) . . . . ?
C4 C5 C6 C7 -178.5(9) . . . . ?
C4 C5 C10 C9 178.4(9) . . . . ?
C5 C6 C7 S1 -177.5(7) . . . . ?
C5 C6 C7 C8 1.3(13) . . . . ?
C6 C5 C10 C9 -0.8(15) . . . . ?
C6 C7 C8 N1 177.4(8) . . . . ?
C6 C7 C8 C9 -3.3(12) . . . . ?
C7 S1 N2 C21 95.7(7) . . . . ?
C7 C8 C9 C10 3.3(13) . . . . ?
C7 C8 C9 C11 -177.9(8) . . . . ?
C8 N1 C12 C11 1.2(9) . . . . ?
C8 N1 C12 C13 -178.0(8) . . . . ?
C8 C9 C10 C5 -1.2(14) . . . . ?
C8 C9 C11 C12 -0.7(9) . . . . ?
C8 C9 C11 C16 179.1(9) . . . . ?
C9 C11 C12 N1 -0.3(9) . . . . ?
C9 C11 C12 C13 179.1(7) . . . . ?
C9 C11 C16 C15 -179.0(9) . . . . ?
C10 C5 C6 C7 0.7(14) . . . . ?
C10 C9 C11 C12 177.8(10) . . . . ?
C10 C9 C11 C16 -2.3(18) . . . . ?
C11 C9 C10 C5 -179.6(10) . . . . ?
C11 C12 C13 S2 -178.0(6) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C12 N1 C8 C7 177.6(8) . . . . ?
C12 N1 C8 C9 -1.7(9) . . . . ?
C12 C11 C16 C15 0.9(12) . . . . ?
C12 C13 C14 C15 1.5(11) . . . . ?
C13 S2 N3 C28 -92.5(7) . . . . ?
C13 C14 C15 C16 -1.5(12) . . . . ?
C13 C14 C15 C17 179.6(7) . . . . ?
C14 C15 C16 C11 0.3(12) . . . . ?
C14 C15 C17 C18 -24.9(11) . . . . ?
C14 C15 C17 C19 -141.4(9) . . . . ?
C14 C15 C17 C20 96.1(11) . . . . ?
C16 C11 C12 N1 179.8(7) . . . . ?
C16 C11 C12 C13 -0.8(12) . . . . ?
C16 C15 C17 C18 156.1(9) . . . . ?
C16 C15 C17 C19 39.7(11) . . . . ?
C16 C15 C17 C20 -82.8(11) . . . . ?
C17 C15 C16 C11 179.2(7) . . . . ?
C21 C22 C23 C24 -179.2(8) . . . . ?
C21 C22 C27 C26 179.4(7) . . . . ?
C22 C23 C24 C25 0.4(14) . . . . ?
C23 C22 C27 C26 0.3(12) . . . . ?
C23 C24 C25 C26 -0.9(15) . . . . ?
C24 C25 C26 C27 1.0(13) . . . . ?
C24 C25 C26 C28 -177.8(8) . . . . ?
C25 C26 C27 C22 -0.8(12) . . . . ?
C25 C26 C28 N3 57.6(11) . . . . ?
C27 C22 C23 C24 -0.1(13) . . . . ?
C27 C26 C28 N3 -121.2(8) . . . . ?
C28 C26 C27 C22 178.1(7) . . . . ?
C1 C4 C5 C6 16(2) . . . . ?
C1 C4 C5 C10 -163.6(17) . . . . ?
C2 C4 C5 C6 135.9(16) . . . . ?
C2 C4 C5 C10 -43.3(19) . . . . ?
C10B C4 C5 C6 -111.2(18) . . . . ?
C10B C4 C5 C10 69.6(19) . . . . ?
C1' C4 C5 C6 63.3(16) . . . . ?
C1' C4 C5 C10 -115.9(15) . . . . ?
C2' C4 C5 C6 179.0(13) . . . . ?
C2' C4 C5 C10 -0.2(17) . . . . ?
C3 C4 C5 C6 -64.5(17) . . . . ?
C3 C4 C5 C10 116.3(16) . . . . ?
S3 N6 C56 C54 61.9(9) . . . . ?
S3 C35 C36 N4 2.2(12) . . . . ?
S3 C35 C36 C37 -178.4(6) . . . . ?
S4 N5 C49 C50 -59.8(10) . . . . ?
S4 C47 C48 N4 -0.7(12) . . . . ?
S4 C47 C48 C39 179.6(6) . . . . ?
O5 S3 N6 C56 147.4(6) . . . . ?
O5 S3 C35 C34 31.9(8) . . . . ?
O5 S3 C35 C36 -147.7(7) . . . . ?
O6 S3 N6 C56 16.9(7) . . . . ?
O6 S3 C35 C34 160.9(7) . . . . ?
O6 S3 C35 C36 -18.7(7) . . . . ?
O7 S4 N5 C49 -19.6(7) . . . . ?
O7 S4 C47 C46 -164.1(7) . . . . ?
O7 S4 C47 C48 16.8(7) . . . . ?
O8 S4 N5 C49 -150.7(6) . . . . ?
O8 S4 C47 C46 -35.7(8) . . . . ?
O8 S4 C47 C48 145.2(7) . . . . ?
N4 C36 C37 C38 179.6(7) . . . . ?
N4 C36 C37 C39 -1.6(9) . . . . ?
N5 S4 C47 C46 79.8(7) . . . . ?
N5 S4 C47 C48 -99.3(7) . . . . ?
N5 C49 C50 C51 -52.4(11) . . . . ?
N5 C49 C50 C55 123.8(9) . . . . ?
N6 S3 C35 C34 -84.1(7) . . . . ?
N6 S3 C35 C36 96.3(7) . . . . ?
C32 C33 C34 C35 -178.4(8) . . . . ?
C32 C33 C38 C37 -179.3(8) . . . . ?
C33 C34 C35 S3 177.8(7) . . . . ?
C33 C34 C35 C36 -2.6(12) . . . . ?
C34 C33 C38 C37 1.2(13) . . . . ?
C34 C35 C36 N4 -177.4(7) . . . . ?
C34 C35 C36 C37 1.9(11) . . . . ?
C35 S3 N6 C56 -97.5(7) . . . . ?
C35 C36 C37 C38 0.1(12) . . . . ?
C35 C36 C37 C39 178.9(7) . . . . ?
C36 N4 C48 C39 -1.2(8) . . . . ?
C36 N4 C48 C47 179.1(8) . . . . ?
C36 C37 C38 C33 -1.8(13) . . . . ?
C36 C37 C39 C40 178.2(9) . . . . ?
C36 C37 C39 C48 0.9(9) . . . . ?
C37 C39 C40 C41 179.5(9) . . . . ?
C37 C39 C48 N4 0.2(9) . . . . ?
C37 C39 C48 C47 179.9(7) . . . . ?
C38 C33 C34 C35 1.1(13) . . . . ?
C38 C37 C39 C40 -3.2(16) . . . . ?
C38 C37 C39 C48 179.5(9) . . . . ?
C39 C37 C38 C33 179.8(9) . . . . ?
C39 C40 C41 C42 -177.7(8) . . . . ?
C39 C40 C41 C46 1.8(13) . . . . ?
C40 C39 C48 N4 -177.5(7) . . . . ?
C40 C39 C48 C47 2.2(12) . . . . ?
C40 C41 C42 C43 -11.5(14) . . . . ?
C40 C41 C42 C44 -129.4(10) . . . . ?
C40 C41 C42 C45 111.3(10) . . . . ?
C40 C41 C46 C47 1.0(13) . . . . ?
C41 C46 C47 S4 178.7(7) . . . . ?
C41 C46 C47 C48 -2.1(12) . . . . ?
C42 C41 C46 C47 -179.5(8) . . . . ?
C46 C41 C42 C43 169.1(9) . . . . ?
C46 C41 C42 C44 51.2(12) . . . . ?
C46 C41 C42 C45 -68.1(11) . . . . ?
C46 C47 C48 N4 -179.9(8) . . . . ?
C46 C47 C48 C39 0.5(11) . . . . ?
C47 S4 N5 C49 95.1(7) . . . . ?
C48 N4 C36 C35 -178.8(8) . . . . ?
C48 N4 C36 C37 1.8(8) . . . . ?
C48 C39 C40 C41 -3.4(13) . . . . ?
C49 C50 C51 C52 176.8(8) . . . . ?
C49 C50 C55 C54 -177.3(7) . . . . ?
C50 C51 C52 C53 0.9(15) . . . . ?
C51 C50 C55 C54 -1.2(12) . . . . ?
C51 C52 C53 C54 -1.8(15) . . . . ?
C52 C53 C54 C55 1.3(12) . . . . ?
C52 C53 C54 C56 -179.1(8) . . . . ?
C53 C54 C55 C50 0.2(11) . . . . ?
C53 C54 C56 N6 53.8(10) . . . . ?
C55 C50 C51 C52 0.6(13) . . . . ?
C55 C54 C56 N6 -126.6(8) . . . . ?
C56 C54 C55 C50 -179.4(7) . . . . ?
C29 C32 C33 C34 -0.1(19) . . . . ?
C29 C32 C33 C38 -179.6(16) . . . . ?
C30 C32 C33 C34 -121.9(15) . . . . ?
C30 C32 C33 C38 58.6(17) . . . . ?
C31 C32 C33 C34 123.0(14) . . . . ?
C31 C32 C33 C38 -56.5(15) . . . . ?
C29' C32 C33 C34 -39(2) . . . . ?
C29' C32 C33 C38 141.9(18) . . . . ?
C30' C32 C33 C34 -160(2) . . . . ?
C30' C32 C33 C38 20(2) . . . . ?
C31' C32 C33 C34 72.6(17) . . . . ?
C31' C32 C33 C38 -106.9(16) . . . . ?
N7 C57 C58 C59 -177.2(7) . . . . ?
N7 C61 C62 C63 -169.6(9) . . . . ?
N7 C65 C66 C67 166.6(11) . . . . ?
N7 C69 C70 C71 -173.2(9) . . . . ?
C57 N7 C61 C62 -57.2(11) . . . . ?
C57 N7 C65 C66 53.7(12) . . . . ?
C57 N7 C69 C70 -178.3(8) . . . . ?
C57 C58 C59 C60 -179.6(11) . . . . ?
C61 N7 C57 C58 -60.8(11) . . . . ?
C61 N7 C65 C66 177.9(9) . . . . ?
C61 N7 C69 C70 60.1(11) . . . . ?
C61 C62 C63 C64 65.0(15) . . . . ?
C65 N7 C57 C58 60.7(10) . . . . ?
C65 N7 C61 C62 179.1(8) . . . . ?
C65 N7 C69 C70 -58.5(10) . . . . ?
C65 C66 C67 C68 -66.8(18) . . . . ?
C69 N7 C57 C58 179.0(8) . . . . ?
C69 N7 C61 C62 59.6(10) . . . . ?
C69 N7 C65 C66 -61.9(11) . . . . ?
C69 C70 C71 C72 79.7(13) . . . . ?
loop_
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_cod_related_entry_code
1 PubChem 168342052
