#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:44:19 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305313 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135347.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_7135347
loop_
_publ_author_name
'Kurek, Eléonore'
'Dal Pra, Ophélie'
'Skrzypczak, Aliocha'
'Massip, Stéphane'
'Daniel, Jonathan'
'Blanchard-Desce, Mireille'
'Grazon, Chloé'
_publ_section_title
;
 One spiro to shift them all: tuning fluorescent organic nanoparticles
 emission via steric design.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5271
_journal_page_last               5274
_journal_paper_doi               10.1039/d5cc06995e
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C45 H44 N2 O2 S2'
_chemical_formula_weight         708.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2026-01-20 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.409(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2872(9)
_cell_length_b                   20.8753(10)
_cell_length_c                   9.1499(4)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.8980
_cell_measurement_theta_min      3.0310
_cell_volume                     3784.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17847
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.44.122a'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+0.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4624
_reflns_number_total             6874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06995e2.cif
_cod_data_source_block           as35
_cod_depositor_comments
'Adding full bibliography for 7135347--7135348.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135347
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.984
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.44.122a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.71778(13) 0.14547(13) 0.2060(3) 0.0389(7) Uani 1 1 d . . . . .
H1 H 0.7599 0.1338 0.1845 0.047 Uiso 1 1 calc R U . . .
C2 C 0.68116(15) 0.10061(14) 0.2669(3) 0.0437(7) Uani 1 1 d . . . . .
H2 H 0.6983 0.0584 0.2866 0.052 Uiso 1 1 calc R U . . .
C3 C 0.61979(15) 0.11691(14) 0.2990(3) 0.0433(7) Uani 1 1 d . . . . .
H3 H 0.5948 0.0862 0.3414 0.052 Uiso 1 1 calc R U . . .
C4 C 0.59513(15) 0.17809(15) 0.2691(3) 0.0432(7) Uani 1 1 d . . . . .
H4 H 0.5529 0.1896 0.2905 0.052 Uiso 1 1 calc R U . . .
C5 C 0.63176(14) 0.22305(14) 0.2080(3) 0.0365(6) Uani 1 1 d . . . . .
H5 H 0.6142 0.2651 0.1876 0.044 Uiso 1 1 calc R U . . .
C6 C 0.69359(12) 0.20746(12) 0.1762(3) 0.0307(6) Uani 1 1 d . . . . .
C7 C 0.73295(12) 0.25688(13) 0.1096(3) 0.0340(6) Uani 1 1 d . . . . .
H7A H 0.7241 0.2510 -0.0003 0.041 Uiso 1 1 calc R U . . .
H7B H 0.7172 0.3002 0.1298 0.041 Uiso 1 1 calc R U . . .
N8 N 0.80558(10) 0.25211(10) 0.1711(2) 0.0317(5) Uani 1 1 d . . . . .
H8 H 0.8226 0.2707 0.2573 0.038 Uiso 1 1 calc R U . . .
C9 C 0.84691(12) 0.22049(12) 0.1007(3) 0.0286(5) Uani 1 1 d . . . . .
O10 O 0.82804(9) 0.19531(9) -0.02404(19) 0.0353(4) Uani 1 1 d . . . . .
C11 C 0.91834(13) 0.21654(12) 0.1816(3) 0.0310(6) Uani 1 1 d . . . . .
C12 C 0.95389(14) 0.25424(14) 0.2920(3) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.9349 0.2898 0.3331 0.050 Uiso 1 1 calc R U . . .
C13 C 1.02161(14) 0.23526(14) 0.3392(3) 0.0440(7) Uani 1 1 d . . . . .
H13 H 1.0529 0.2566 0.4158 0.053 Uiso 1 1 calc R U . . .
C14 C 1.03789(13) 0.18313(12) 0.2641(3) 0.0327(6) Uani 1 1 d . . . . .
S15 S 0.96847(3) 0.15728(3) 0.13345(7) 0.03265(17) Uani 1 1 d . . . . .
C16 C 1.10293(13) 0.14922(13) 0.2828(3) 0.0334(6) Uani 1 1 d . . . . .
C17 C 1.16218(14) 0.17797(14) 0.3633(3) 0.0394(7) Uani 1 1 d . . . . .
H17 H 1.1600 0.2196 0.4040 0.047 Uiso 1 1 calc R U . . .
C18 C 1.22383(13) 0.14673(13) 0.3844(3) 0.0382(6) Uani 1 1 d . . . . .
H18 H 1.2636 0.1665 0.4398 0.046 Uiso 1 1 calc R U . . .
C19 C 1.22662(12) 0.08584(12) 0.3233(3) 0.0315(6) Uani 1 1 d . . . . .
C20 C 1.16785(13) 0.05693(13) 0.2422(3) 0.0331(6) Uani 1 1 d . . . . .
C21 C 1.10643(13) 0.08787(13) 0.2226(3) 0.0350(6) Uani 1 1 d . . . . .
H21 H 1.0667 0.0676 0.1686 0.042 Uiso 1 1 calc R U . . .
C41 C 1.59027(19) -0.39100(16) 0.4072(4) 0.0575(9) Uani 1 1 d . . . . .
H41 H 1.5680 -0.3859 0.3054 0.069 Uiso 1 1 calc R U . . .
C42 C 1.5718(3) -0.44038(19) 0.4906(6) 0.0853(14) Uani 1 1 d . . . . .
H42 H 1.5374 -0.4696 0.4458 0.102 Uiso 1 1 calc R U . . .
C43 C 1.6035(3) -0.4472(2) 0.6400(7) 0.101(2) Uani 1 1 d . . . . .
H43 H 1.5903 -0.4806 0.6981 0.121 Uiso 1 1 calc R U . . .
C44 C 1.6530(3) -0.4065(3) 0.7027(5) 0.0835(15) Uani 1 1 d . . . . .
H44 H 1.6750 -0.4120 0.8046 0.100 Uiso 1 1 calc R U . . .
C45 C 1.67228(18) -0.35654(17) 0.6202(4) 0.0554(9) Uani 1 1 d . . . . .
H45 H 1.7068 -0.3277 0.6661 0.066 Uiso 1 1 calc R U . . .
C46 C 1.64108(15) -0.34893(13) 0.4713(3) 0.0390(6) Uani 1 1 d . . . . .
C47 C 1.66192(14) -0.29672(13) 0.3783(3) 0.0380(6) Uani 1 1 d . . . . .
H47A H 1.6959 -0.2693 0.4431 0.046 Uiso 1 1 calc R U . . .
H47B H 1.6835 -0.3162 0.3016 0.046 Uiso 1 1 calc R U . . .
N48 N 1.60536(11) -0.25687(11) 0.3039(2) 0.0349(5) Uani 1 1 d . . . . .
H48 H 1.5889 -0.2616 0.2074 0.042 Uiso 1 1 calc R U . . .
C49 C 1.57859(12) -0.21372(12) 0.3803(3) 0.0284(5) Uani 1 1 d . . . . .
O50 O 1.60119(9) -0.20425(9) 0.51603(18) 0.0346(4) Uani 1 1 d . . . . .
C51 C 1.51908(12) -0.17727(12) 0.3017(3) 0.0279(5) Uani 1 1 d . . . . .
C52 C 1.48333(13) -0.17711(13) 0.1575(3) 0.0324(6) Uani 1 1 d . . . . .
H52 H 1.4943 -0.2030 0.0807 0.039 Uiso 1 1 calc R U . . .
C53 C 1.42795(13) -0.13416(13) 0.1342(3) 0.0330(6) Uani 1 1 d . . . . .
H53 H 1.3977 -0.1286 0.0402 0.040 Uiso 1 1 calc R U . . .
C54 C 1.42235(12) -0.10157(12) 0.2606(3) 0.0301(6) Uani 1 1 d . . . . .
S55 S 1.48558(3) -0.12418(3) 0.41001(7) 0.03070(16) Uani 1 1 d . . . . .
C56 C 1.37315(13) -0.05296(13) 0.2833(3) 0.0311(6) Uani 1 1 d . . . . .
C57 C 1.39507(13) 0.00044(13) 0.3717(3) 0.0348(6) Uani 1 1 d . . . . .
H57 H 1.4414 0.0038 0.4192 0.042 Uiso 1 1 calc R U . . .
C58 C 1.35129(13) 0.04882(13) 0.3923(3) 0.0345(6) Uani 1 1 d . . . . .
H58 H 1.3672 0.0854 0.4511 0.041 Uiso 1 1 calc R U . . .
C59 C 1.28325(13) 0.04251(12) 0.3244(3) 0.0320(6) Uani 1 1 d . . . . .
C60 C 1.25963(12) -0.01175(12) 0.2398(3) 0.0304(6) Uani 1 1 d . . . . .
C61 C 1.30392(13) -0.05947(12) 0.2167(3) 0.0316(6) Uani 1 1 d . . . . .
H61 H 1.2880 -0.0959 0.1572 0.038 Uiso 1 1 calc R U . . .
C80 C 1.1319(5) 0.0982(4) -0.2820(11) 0.244(6) Uani 1 1 d . . . . .
H80A H 1.1145 0.1198 -0.2031 0.366 Uiso 1 1 calc R U . . .
H80B H 1.0949 0.0906 -0.3684 0.366 Uiso 1 1 calc R U . . .
H80C H 1.1662 0.1252 -0.3122 0.366 Uiso 1 1 calc R U . . .
C81 C 1.1590(4) 0.0434(3) -0.2315(5) 0.149(3) Uani 1 1 d . . . . .
H81A H 1.1924 0.0324 -0.2921 0.179 Uiso 1 1 calc R U . . .
H81B H 1.1229 0.0108 -0.2542 0.179 Uiso 1 1 calc R U . . .
C82 C 1.1931(3) 0.03492(19) -0.0723(4) 0.0771(13) Uani 1 1 d . . . . .
H82A H 1.1940 0.0768 -0.0211 0.092 Uiso 1 1 calc R U . . .
H82B H 1.2404 0.0220 -0.0678 0.092 Uiso 1 1 calc R U . . .
C83 C 1.16111(14) -0.01368(14) 0.0126(3) 0.0385(7) Uani 1 1 d . . . . .
H83A H 1.1722 -0.0571 -0.0186 0.046 Uiso 1 1 calc R U . . .
H83B H 1.1115 -0.0087 -0.0161 0.046 Uiso 1 1 calc R U . . .
C84 C 1.18314(13) -0.00892(12) 0.1846(3) 0.0321(6) Uani 1 1 d . . . . .
C85 C 1.14715(13) -0.06240(13) 0.2561(3) 0.0371(6) Uani 1 1 d . . . . .
H85A H 1.0978 -0.0567 0.2226 0.045 Uiso 1 1 calc R U . . .
H85B H 1.1589 -0.1044 0.2183 0.045 Uiso 1 1 calc R U . . .
C86 C 1.16478(16) -0.06383(16) 0.4262(3) 0.0482(8) Uani 1 1 d . . . . .
H86A H 1.2124 -0.0774 0.4596 0.058 Uiso 1 1 calc R U . . .
H86B H 1.1609 -0.0199 0.4640 0.058 Uiso 1 1 calc R U . . .
C87 C 1.12069(18) -0.10821(16) 0.4959(4) 0.0547(8) Uani 1 1 d . . . . .
H87A H 1.1230 -0.1518 0.4549 0.066 Uiso 1 1 calc R U . . .
H87B H 1.1392 -0.1103 0.6051 0.066 Uiso 1 1 calc R U . . .
C88 C 1.0485(2) -0.0882(3) 0.4695(5) 0.0973(17) Uani 1 1 d . . . . .
H88A H 1.0458 -0.0439 0.5036 0.146 Uiso 1 1 calc R U . . .
H88B H 1.0242 -0.1164 0.5252 0.146 Uiso 1 1 calc R U . . .
H88C H 1.0282 -0.0909 0.3624 0.146 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'
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
C2 C1 C6 120.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 120.3(2) . . ?
C1 C6 C7 121.3(2) . . ?
N8 C7 C6 112.0(2) . . ?
C9 N8 C7 122.2(2) . . ?
O10 C9 N8 123.5(2) . . ?
O10 C9 C11 120.8(2) . . ?
N8 C9 C11 115.7(2) . . ?
C12 C11 C9 130.2(2) . . ?
C12 C11 S15 111.03(19) . . ?
C9 C11 S15 118.75(19) . . ?
C11 C12 C13 113.1(3) . . ?
C14 C13 C12 113.4(2) . . ?
C13 C14 C16 129.2(2) . . ?
C13 C14 S15 110.4(2) . . ?
C16 C14 S15 120.46(19) . . ?
C11 S15 C14 92.12(12) . . ?
C21 C16 C17 119.2(2) . . ?
C21 C16 C14 120.8(2) . . ?
C17 C16 C14 120.0(2) . . ?
C18 C17 C16 121.2(3) . . ?
C17 C18 C19 119.1(2) . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 C59 131.4(2) . . ?
C20 C19 C59 108.4(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 C84 128.4(2) . . ?
C19 C20 C84 111.0(2) . . ?
C20 C21 C16 119.8(2) . . ?
C42 C41 C46 120.3(4) . . ?
C41 C42 C43 119.8(5) . . ?
C44 C43 C42 120.1(4) . . ?
C43 C44 C45 120.8(4) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C41 119.1(3) . . ?
C45 C46 C47 121.2(3) . . ?
C41 C46 C47 119.7(3) . . ?
N48 C47 C46 112.9(2) . . ?
C49 N48 C47 120.7(2) . . ?
O50 C49 N48 122.0(2) . . ?
O50 C49 C51 119.5(2) . . ?
N48 C49 C51 118.5(2) . . ?
C52 C51 C49 133.0(2) . . ?
C52 C51 S55 111.24(19) . . ?
C49 C51 S55 115.70(18) . . ?
C51 C52 C53 112.8(2) . . ?
C54 C53 C52 113.3(2) . . ?
C53 C54 C56 130.2(2) . . ?
C53 C54 S55 110.54(19) . . ?
C56 C54 S55 119.22(19) . . ?
C51 S55 C54 92.18(12) . . ?
C57 C56 C61 119.4(2) . . ?
C57 C56 C54 119.6(2) . . ?
C61 C56 C54 121.0(2) . . ?
C58 C57 C56 121.9(2) . . ?
C57 C58 C59 118.3(2) . . ?
C58 C59 C60 120.9(2) . . ?
C58 C59 C19 130.3(2) . . ?
C60 C59 C19 108.8(2) . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 C84 128.5(2) . . ?
C59 C60 C84 110.8(2) . . ?
C60 C61 C56 118.8(2) . . ?
C80 C81 C82 121.5(7) . . ?
C81 C82 C83 115.2(4) . . ?
C82 C83 C84 114.8(2) . . ?
C60 C84 C20 100.8(2) . . ?
C60 C84 C83 112.7(2) . . ?
C20 C84 C83 111.9(2) . . ?
C60 C84 C85 111.7(2) . . ?
C20 C84 C85 110.6(2) . . ?
C83 C84 C85 108.9(2) . . ?
C86 C85 C84 114.7(2) . . ?
C87 C86 C85 114.3(3) . . ?
C88 C87 C86 114.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.510(4) . ?
C7 N8 1.463(3) . ?
N8 C9 1.336(3) . ?
C9 O10 1.240(3) . ?
C9 C11 1.481(3) . ?
C11 C12 1.359(4) . ?
C11 S15 1.718(3) . ?
C12 C13 1.406(4) . ?
C13 C14 1.365(4) . ?
C14 C16 1.475(4) . ?
C14 S15 1.726(3) . ?
C16 C21 1.402(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.395(4) . ?
C19 C20 1.399(3) . ?
C19 C59 1.461(4) . ?
C20 C21 1.381(4) . ?
C20 C84 1.528(4) . ?
C41 C42 1.382(5) . ?
C41 C46 1.385(5) . ?
C42 C43 1.388(7) . ?
C43 C44 1.344(7) . ?
C44 C45 1.393(6) . ?
C45 C46 1.382(4) . ?
C46 C47 1.499(4) . ?
C47 N48 1.462(3) . ?
N48 C49 1.326(3) . ?
C49 O50 1.244(3) . ?
C49 C51 1.477(3) . ?
C51 C52 1.362(3) . ?
C51 S55 1.721(3) . ?
C52 C53 1.417(4) . ?
C53 C54 1.367(4) . ?
C54 C56 1.469(4) . ?
C54 S55 1.727(2) . ?
C56 C57 1.393(4) . ?
C56 C61 1.412(3) . ?
C57 C58 1.384(4) . ?
C58 C59 1.393(4) . ?
C59 C60 1.397(4) . ?
C60 C61 1.388(4) . ?
C60 C84 1.526(3) . ?
C80 C81 1.309(8) . ?
C81 C82 1.483(6) . ?
C82 C83 1.507(5) . ?
C83 C84 1.544(4) . ?
C84 C85 1.554(4) . ?
C85 C86 1.520(4) . ?
C86 C87 1.520(4) . ?
C87 C88 1.492(5) . ?
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
C6 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C7 -180.0(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 N8 141.7(2) . . . . ?
C1 C6 C7 N8 -38.8(3) . . . . ?
C6 C7 N8 C9 97.2(3) . . . . ?
C7 N8 C9 O10 3.3(4) . . . . ?
C7 N8 C9 C11 -176.3(2) . . . . ?
O10 C9 C11 C12 158.1(3) . . . . ?
N8 C9 C11 C12 -22.3(4) . . . . ?
O10 C9 C11 S15 -20.5(3) . . . . ?
N8 C9 C11 S15 159.1(2) . . . . ?
C9 C11 C12 C13 -179.2(3) . . . . ?
S15 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C16 -179.3(3) . . . . ?
C12 C13 C14 S15 0.0(4) . . . . ?
C12 C11 S15 C14 0.4(2) . . . . ?
C9 C11 S15 C14 179.3(2) . . . . ?
C13 C14 S15 C11 -0.2(2) . . . . ?
C16 C14 S15 C11 179.2(2) . . . . ?
C13 C14 C16 C21 164.2(3) . . . . ?
S15 C14 C16 C21 -15.1(4) . . . . ?
C13 C14 C16 C17 -15.0(5) . . . . ?
S15 C14 C16 C17 165.7(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C14 C16 C17 C18 179.0(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 C59 178.7(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C59 C19 C20 C21 -179.6(2) . . . . ?
C18 C19 C20 C84 179.3(2) . . . . ?
C59 C19 C20 C84 0.2(3) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C84 C20 C21 C16 -178.9(3) . . . . ?
C17 C16 C21 C20 -0.5(4) . . . . ?
C14 C16 C21 C20 -179.7(3) . . . . ?
C46 C41 C42 C43 1.1(6) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C42 C43 C44 C45 1.1(7) . . . . ?
C43 C44 C45 C46 -1.0(6) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C44 C45 C46 C47 -178.3(3) . . . . ?
C42 C41 C46 C45 -0.9(5) . . . . ?
C42 C41 C46 C47 178.3(3) . . . . ?
C45 C46 C47 N48 -126.6(3) . . . . ?
C41 C46 C47 N48 54.2(4) . . . . ?
C46 C47 N48 C49 75.2(3) . . . . ?
C47 N48 C49 O50 1.8(4) . . . . ?
C47 N48 C49 C51 -176.6(2) . . . . ?
O50 C49 C51 C52 -179.7(3) . . . . ?
N48 C49 C51 C52 -1.2(4) . . . . ?
O50 C49 C51 S55 -0.6(3) . . . . ?
N48 C49 C51 S55 177.87(19) . . . . ?
C49 C51 C52 C53 178.6(3) . . . . ?
S55 C51 C52 C53 -0.5(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C56 179.3(3) . . . . ?
C52 C53 C54 S55 -0.3(3) . . . . ?
C52 C51 S55 C54 0.3(2) . . . . ?
C49 C51 S55 C54 -179.0(2) . . . . ?
C53 C54 S55 C51 0.0(2) . . . . ?
C56 C54 S55 C51 -179.6(2) . . . . ?
C53 C54 C56 C57 -138.4(3) . . . . ?
S55 C54 C56 C57 41.2(3) . . . . ?
C53 C54 C56 C61 41.5(4) . . . . ?
S55 C54 C56 C61 -139.0(2) . . . . ?
C61 C56 C57 C58 -2.3(4) . . . . ?
C54 C56 C57 C58 177.6(3) . . . . ?
C56 C57 C58 C59 1.4(4) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C57 C58 C59 C19 -178.3(3) . . . . ?
C18 C19 C59 C58 2.5(5) . . . . ?
C20 C19 C59 C58 -178.5(3) . . . . ?
C18 C19 C59 C60 -176.9(3) . . . . ?
C20 C19 C59 C60 2.1(3) . . . . ?
C58 C59 C60 C61 -2.5(4) . . . . ?
C19 C59 C60 C61 177.0(2) . . . . ?
C58 C59 C60 C84 177.0(3) . . . . ?
C19 C59 C60 C84 -3.6(3) . . . . ?
C59 C60 C61 C56 1.5(4) . . . . ?
C84 C60 C61 C56 -177.9(3) . . . . ?
C57 C56 C61 C60 0.8(4) . . . . ?
C54 C56 C61 C60 -179.0(2) . . . . ?
C80 C81 C82 C83 117.2(9) . . . . ?
C81 C82 C83 C84 -163.3(4) . . . . ?
C61 C60 C84 C20 -177.1(3) . . . . ?
C59 C60 C84 C20 3.5(3) . . . . ?
C61 C60 C84 C83 -57.6(4) . . . . ?
C59 C60 C84 C83 123.0(2) . . . . ?
C61 C60 C84 C85 65.4(4) . . . . ?
C59 C60 C84 C85 -114.1(3) . . . . ?
C21 C20 C84 C60 177.7(3) . . . . ?
C19 C20 C84 C60 -2.2(3) . . . . ?
C21 C20 C84 C83 57.6(4) . . . . ?
C19 C20 C84 C83 -122.2(3) . . . . ?
C21 C20 C84 C85 -64.1(4) . . . . ?
C19 C20 C84 C85 116.1(2) . . . . ?
C82 C83 C84 C60 -54.6(4) . . . . ?
C82 C83 C84 C20 58.3(4) . . . . ?
C82 C83 C84 C85 -179.1(3) . . . . ?
C60 C84 C85 C86 54.3(3) . . . . ?
C20 C84 C85 C86 -57.1(3) . . . . ?
C83 C84 C85 C86 179.5(2) . . . . ?
C84 C85 C86 C87 169.9(3) . . . . ?
C85 C86 C87 C88 -65.5(4) . . . . ?
