#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:53:23 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134769.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_7134769
loop_
_publ_author_name
'Naniyil, Athira'
'Kumar, Arun'
'Edwin, Aathira'
'Gokulnath, Sabapathi'
_publ_section_title
;
 A carbazole-embedded cyclodimer adopting a helical conformation and
 metal-ion sensing.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11633
_journal_page_last               11636
_journal_paper_doi               10.1039/d5cc03179f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C112 H106 N6 S4'
_chemical_formula_sum            'C112 H106 N6 S4'
_chemical_formula_weight         1664.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.616(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5514(16)
_cell_length_b                   15.9391(10)
_cell_length_c                   34.932(2)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.1071
_cell_measurement_theta_min      2.1957
_cell_volume                     13389.9(14)
_computing_cell_refinement       'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_data_collection
'Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)'
_computing_data_reduction        'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.671
_diffrn_measured_fraction_theta_max 0.655
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III C14 Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.3312
_diffrn_reflns_Laue_measured_fraction_full 0.671
_diffrn_reflns_Laue_measured_fraction_max 0.655
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17944
_diffrn_reflns_point_group_measured_fraction_full 0.671
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.043
_diffrn_source                   Microfocus
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_meas      0.826
_exptl_crystal_density_method    NONE
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         17944
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.2676
_refine_ls_R_factor_gt           0.1527
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3981
_refine_ls_wR_factor_ref         0.4310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7022
_reflns_number_total             17944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03179f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7134769.cif.'
_cod_original_cell_volume        13389.8(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134769
_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.
;
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.5023(4) 0.5737(5) 0.2302(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5347(3) 0.6375(5) 0.2173(3) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.5330(4) 0.6676(5) 0.1797(3) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.509468 0.646557 0.156761 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5699(4) 0.7314(6) 0.1804(3) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.574802 0.759073 0.157266 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6005(4) 0.7543(5) 0.2179(3) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.6399(4) 0.8234(5) 0.2259(3) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.6439(4) 0.8838(5) 0.1937(3) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.6055(4) 0.9509(6) 0.1843(3) 0.074(3) Uani 1 1 d . . . . .
C9 C 0.6120(5) 0.9998(6) 0.1530(4) 0.096(4) Uani 1 1 d . . . . .
H9 H 0.587312 1.045916 0.146621 0.115 Uiso 1 1 calc R U . . .
C10 C 0.6514(6) 0.9881(6) 0.1297(4) 0.092(4) Uani 1 1 d . . . . .
C11 C 0.6897(5) 0.9242(7) 0.1406(3) 0.084(4) Uani 1 1 d . . . . .
H11 H 0.718634 0.918228 0.126410 0.101 Uiso 1 1 calc R U . . .
C12 C 0.6885(5) 0.8682(6) 0.1710(4) 0.071(3) Uani 1 1 d . . . . .
C13 C 0.7284(4) 0.7992(6) 0.1822(3) 0.090(4) Uani 1 1 d . . . . .
H13A H 0.718987 0.768509 0.204322 0.136 Uiso 1 1 calc R U . . .
H13B H 0.726644 0.760907 0.160030 0.136 Uiso 1 1 calc R U . . .
H13C H 0.766027 0.822154 0.189743 0.136 Uiso 1 1 calc R U . . .
C14 C 0.5628(5) 0.9616(6) 0.2089(4) 0.111(5) Uani 1 1 d . . . . .
H14A H 0.567836 0.917976 0.229070 0.166 Uiso 1 1 calc R U . . .
H14B H 0.567106 1.016965 0.221321 0.166 Uiso 1 1 calc R U . . .
H14C H 0.525595 0.956818 0.192449 0.166 Uiso 1 1 calc R U . . .
C15 C 0.6565(6) 1.0405(8) 0.0946(4) 0.142(6) Uani 1 1 d . . . . .
H15A H 0.627136 1.083072 0.090160 0.214 Uiso 1 1 calc R U . . .
H15B H 0.692937 1.068095 0.099338 0.214 Uiso 1 1 calc R U . . .
H15C H 0.652817 1.004329 0.071538 0.214 Uiso 1 1 calc R U . . .
C16 C 0.6669(4) 0.8416(5) 0.2623(3) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.6977(5) 0.9187(6) 0.2765(4) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.705146 0.964157 0.260663 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7130(5) 0.9140(6) 0.3142(4) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.733244 0.955301 0.330829 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6926(4) 0.8306(5) 0.3268(3) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.6969(4) 0.7943(6) 0.3644(3) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7043(4) 0.8461(6) 0.3978(3) 0.072(3) Uani 1 1 d . . . . .
H21 H 0.707662 0.904811 0.394170 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7073(4) 0.8148(7) 0.4379(3) 0.076(3) Uani 1 1 d . . . . .
C23 C 0.7016(5) 0.7283(6) 0.4413(3) 0.097(4) Uani 1 1 d . . . . .
H23 H 0.701418 0.703797 0.466063 0.116 Uiso 1 1 calc R U . . .
C24 C 0.6961(4) 0.6779(6) 0.4081(3) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.6910(3) 0.7106(5) 0.3704(3) 0.053(2) Uani 1 1 d . . . . .
C26 C 0.7143(5) 0.8723(6) 0.4726(3) 0.109(5) Uani 1 1 d D . . . .
C27 C 0.7187(6) 0.9626(7) 0.4605(3) 0.169(7) Uani 1 1 d D . . . .
H27A H 0.723295 0.998779 0.483664 0.254 Uiso 1 1 calc R U . . .
H27B H 0.750943 0.969111 0.448165 0.254 Uiso 1 1 calc R U . . .
H27C H 0.684855 0.978598 0.441979 0.254 Uiso 1 1 calc R U . . .
C28 C 0.7667(7) 0.8469(9) 0.5021(4) 0.201(9) Uani 1 1 d D . . . .
H28A H 0.771534 0.884184 0.524829 0.302 Uiso 1 1 calc R U . . .
H28B H 0.762906 0.788893 0.510456 0.302 Uiso 1 1 calc R U . . .
H28C H 0.799139 0.851393 0.489829 0.302 Uiso 1 1 calc R U . . .
C29 C 0.6658(6) 0.8613(9) 0.4925(5) 0.206(10) Uani 1 1 d D . . . .
H29A H 0.670208 0.898738 0.515158 0.308 Uiso 1 1 calc R U . . .
H29B H 0.631247 0.875118 0.474102 0.308 Uiso 1 1 calc R U . . .
H29C H 0.664343 0.803025 0.501092 0.308 Uiso 1 1 calc R U . . .
C30 C 0.6872(4) 0.5882(6) 0.4027(3) 0.066(3) Uani 1 1 d . . . . .
C31 C 0.6800(4) 0.5714(6) 0.3623(3) 0.068(3) Uani 1 1 d . . . . .
C32 C 0.6678(4) 0.4919(5) 0.3455(3) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.6636(5) 0.4258(7) 0.3726(3) 0.093(4) Uani 1 1 d . . . . .
H33 H 0.655338 0.370631 0.362924 0.112 Uiso 1 1 calc R U . . .
C34 C 0.6719(5) 0.4407(7) 0.4153(3) 0.101(4) Uani 1 1 d . . . . .
C35 C 0.6838(5) 0.5224(6) 0.4270(3) 0.102(4) Uani 1 1 d . . . . .
H35 H 0.690179 0.533774 0.454276 0.123 Uiso 1 1 calc R U . . .
C40 C 0.6604(4) 0.4696(6) 0.3061(3) 0.064(3) Uani 1 1 d . . . . .
C41 C 0.6871(4) 0.5094(6) 0.2760(4) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.709979 0.557972 0.279306 0.082 Uiso 1 1 calc R U . . .
C42 C 0.6725(4) 0.4634(5) 0.2431(3) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.684159 0.472652 0.219094 0.077 Uiso 1 1 calc R U . . .
C43 C 0.6341(3) 0.3946(5) 0.2514(2) 0.042(2) Uani 1 1 d . . . . .
C44 C 0.6089(4) 0.3403(5) 0.2276(3) 0.054(3) Uani 1 1 d . . . . .
C45 C 0.6189(4) 0.3293(5) 0.1870(3) 0.049(3) Uani 1 1 d . . . . .
C46 C 0.6572(4) 0.2713(6) 0.1791(3) 0.057(2) Uani 1 1 d . . . . .
C47 C 0.6665(4) 0.2582(6) 0.1416(3) 0.067(3) Uani 1 1 d . . . . .
H47 H 0.693382 0.218525 0.137150 0.080 Uiso 1 1 calc R U . . .
C48 C 0.6354(5) 0.3048(7) 0.1101(3) 0.078(3) Uani 1 1 d . . . . .
C49 C 0.5977(4) 0.3644(7) 0.1177(3) 0.081(3) Uani 1 1 d . . . . .
H49 H 0.576744 0.396580 0.097006 0.097 Uiso 1 1 calc R U . . .
C50 C 0.5908(5) 0.3770(6) 0.1563(3) 0.067(3) Uani 1 1 d . . . . .
C51 C 0.6898(4) 0.2173(7) 0.2134(3) 0.087(4) Uani 1 1 d . . . . .
H51A H 0.715168 0.179342 0.203491 0.130 Uiso 1 1 calc R U . . .
H51B H 0.711195 0.254195 0.233339 0.130 Uiso 1 1 calc R U . . .
H51C H 0.663468 0.184321 0.224929 0.130 Uiso 1 1 calc R U . . .
C52 C 0.6463(6) 0.2848(8) 0.0696(4) 0.133(5) Uani 1 1 d . . . . .
H52A H 0.674513 0.240686 0.071690 0.200 Uiso 1 1 calc R U . . .
H52B H 0.611764 0.265619 0.052647 0.200 Uiso 1 1 calc R U . . .
H52C H 0.659580 0.335413 0.058399 0.200 Uiso 1 1 calc R U . . .
C53 C 0.5485(5) 0.4439(6) 0.1643(4) 0.092(4) Uani 1 1 d . . . . .
H53A H 0.532086 0.472343 0.139794 0.139 Uiso 1 1 calc R U . . .
H53B H 0.519109 0.416582 0.174993 0.139 Uiso 1 1 calc R U . . .
H53C H 0.567682 0.485157 0.183095 0.139 Uiso 1 1 calc R U . . .
C54 C 0.5651(4) 0.2858(5) 0.2361(3) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.5385(4) 0.2858(6) 0.2675(3) 0.079(3) Uani 1 1 d . . . . .
H55 H 0.547425 0.323766 0.288855 0.094 Uiso 1 1 calc R U . . .
C56 C 0.4960(4) 0.2225(6) 0.2646(3) 0.064(3) Uani 1 1 d . . . . .
H56 H 0.474561 0.212627 0.283925 0.077 Uiso 1 1 calc R U . . .
C57 C 0.4902(3) 0.1768(5) 0.2293(3) 0.042(2) Uani 1 1 d . . . . .
C58 C 0.4512(4) 0.1103(5) 0.2194(3) 0.056(2) Uani 1 1 d . . . . .
C59 C 0.4320(4) 0.0785(6) 0.1832(3) 0.068(3) Uani 1 1 d . . . . .
H59 H 0.442807 0.099693 0.160380 0.081 Uiso 1 1 calc R U . . .
C60 C 0.3937(4) 0.0094(6) 0.1824(3) 0.060(3) Uani 1 1 d . . . . .
H60 H 0.377865 -0.021021 0.159519 0.072 Uiso 1 1 calc R U . . .
C61 C 0.3828(4) -0.0069(5) 0.2185(3) 0.045(2) Uani 1 1 d . . . . .
C62 C 0.3496(3) -0.0724(5) 0.2274(3) 0.051(2) Uani 1 1 d . . . . .
C63 C 0.3285(4) -0.1365(5) 0.1958(3) 0.060(3) Uani 1 1 d . . . . .
C64 C 0.3627(4) -0.2021(5) 0.1881(3) 0.063(3) Uani 1 1 d . . . . .
C65 C 0.3381(6) -0.2548(6) 0.1578(4) 0.096(4) Uani 1 1 d . . . . .
H65 H 0.359543 -0.300547 0.151587 0.115 Uiso 1 1 calc R U . . .
C66 C 0.2844(6) -0.2458(8) 0.1361(3) 0.087(4) Uani 1 1 d . . . . .
C67 C 0.2537(5) -0.1813(6) 0.1441(3) 0.073(3) Uani 1 1 d . . . . .
H67 H 0.217819 -0.171534 0.128504 0.088 Uiso 1 1 calc R U . . .
C68 C 0.2738(5) -0.1296(6) 0.1747(3) 0.062(3) Uani 1 1 d . . . . .
C69 C 0.2352(4) -0.0553(6) 0.1830(3) 0.080(3) Uani 1 1 d . . . . .
H69A H 0.254316 -0.023000 0.205569 0.120 Uiso 1 1 calc R U . . .
H69B H 0.226776 -0.018668 0.160013 0.120 Uiso 1 1 calc R U . . .
H69C H 0.200499 -0.078245 0.188428 0.120 Uiso 1 1 calc R U . . .
C70 C 0.2631(5) -0.3062(7) 0.1028(3) 0.111(4) Uani 1 1 d . . . . .
H70A H 0.291491 -0.348849 0.101654 0.166 Uiso 1 1 calc R U . . .
H70B H 0.229145 -0.333572 0.107254 0.166 Uiso 1 1 calc R U . . .
H70C H 0.254904 -0.275327 0.078066 0.166 Uiso 1 1 calc R U . . .
C71 C 0.4193(5) -0.2111(7) 0.2103(4) 0.109(4) Uani 1 1 d . . . . .
H71A H 0.427072 -0.166490 0.229966 0.164 Uiso 1 1 calc R U . . .
H71B H 0.423387 -0.265832 0.223305 0.164 Uiso 1 1 calc R U . . .
H71C H 0.445453 -0.206914 0.192586 0.164 Uiso 1 1 calc R U . . .
C72 C 0.3427(3) -0.0915(5) 0.2643(3) 0.048(2) Uani 1 1 d . . . . .
C73 C 0.3199(3) -0.1687(6) 0.2797(3) 0.055(3) Uani 1 1 d . . . . .
H73 H 0.302009 -0.214591 0.264942 0.066 Uiso 1 1 calc R U . . .
C74 C 0.3302(4) -0.1597(6) 0.3202(4) 0.068(3) Uani 1 1 d . . . . .
H74 H 0.320835 -0.198874 0.338364 0.082 Uiso 1 1 calc R U . . .
C75 C 0.3572(3) -0.0812(5) 0.3296(3) 0.050(2) Uani 1 1 d . . . . .
C76 C 0.3735(3) -0.0450(6) 0.3674(3) 0.054(2) Uani 1 1 d . . . . .
C77 C 0.3837(4) -0.0971(5) 0.4002(3) 0.057(2) Uani 1 1 d . . . . .
H77 H 0.376781 -0.155599 0.397240 0.068 Uiso 1 1 calc R U . . .
C78 C 0.4041(3) -0.0631(6) 0.4377(3) 0.061(3) Uani 1 1 d . . . . .
C79 C 0.4089(3) 0.0216(5) 0.4430(2) 0.048(2) Uani 1 1 d . . . . .
H79 H 0.419210 0.044337 0.468623 0.058 Uiso 1 1 calc R U . . .
C80 C 0.3987(3) 0.0736(6) 0.4111(3) 0.052(2) Uani 1 1 d . . . . .
C81 C 0.3821(3) 0.0405(5) 0.3732(3) 0.042(2) Uani 1 1 d . . . . .
C86 C 0.3864(3) 0.1806(5) 0.3648(2) 0.043(2) Uani 1 1 d . . . . .
C87 C 0.4003(3) 0.1632(5) 0.4059(3) 0.046(2) Uani 1 1 d . . . . .
C88 C 0.4112(3) 0.2298(6) 0.4333(3) 0.063(3) Uani 1 1 d . . . . .
H88 H 0.418269 0.218105 0.460537 0.075 Uiso 1 1 calc R U . . .
C89 C 0.4115(4) 0.3133(6) 0.4202(3) 0.063(3) Uani 1 1 d . . . . .
C90 C 0.4007(3) 0.3255(5) 0.3788(3) 0.055(3) Uani 1 1 d . . . . .
H90 H 0.403119 0.381316 0.369701 0.066 Uiso 1 1 calc R U . . .
C91 C 0.3871(3) 0.2635(6) 0.3506(3) 0.056(2) Uani 1 1 d . . . . .
C92 C 0.4175(5) 0.3854(6) 0.4486(3) 0.089(4) Uani 1 1 d D . . . .
C93 C 0.4124(9) 0.4693(7) 0.4289(4) 0.275(15) Uani 1 1 d D . . . .
H93A H 0.376211 0.473320 0.410955 0.413 Uiso 1 1 calc R U . . .
H93B H 0.415386 0.513648 0.448637 0.413 Uiso 1 1 calc R U . . .
H93C H 0.442142 0.475866 0.414183 0.413 Uiso 1 1 calc R U . . .
C94 C 0.4722(7) 0.3787(10) 0.4758(5) 0.288(17) Uani 1 1 d D . . . .
H94A H 0.475241 0.323677 0.488592 0.433 Uiso 1 1 calc R U . . .
H94B H 0.502058 0.385100 0.461203 0.433 Uiso 1 1 calc R U . . .
H94C H 0.475302 0.422882 0.495657 0.433 Uiso 1 1 calc R U . . .
C95 C 0.3752(9) 0.3815(11) 0.4742(6) 0.288(16) Uani 1 1 d D . . . .
H95A H 0.337805 0.385681 0.457947 0.433 Uiso 1 1 calc R U . . .
H95B H 0.379002 0.328226 0.488418 0.433 Uiso 1 1 calc R U . . .
H95C H 0.381355 0.428169 0.492817 0.433 Uiso 1 1 calc R U . . .
C96 C 0.3722(4) 0.2841(6) 0.3079(3) 0.055(2) Uani 1 1 d . . . . .
C97 C 0.3283(4) 0.2435(5) 0.2788(3) 0.049(3) Uani 1 1 d . . . . .
H97 H 0.306506 0.195683 0.282015 0.059 Uiso 1 1 calc R U . . .
C98 C 0.3667(4) 0.3520(5) 0.2547(3) 0.055(3) Uani 1 1 d . . . . .
C99 C 0.3265(4) 0.2910(5) 0.2462(3) 0.053(2) Uani 1 1 d . . . . .
H99 H 0.301779 0.283352 0.221837 0.063 Uiso 1 1 calc R U . . .
C100 C 0.3807(4) 0.4099(5) 0.2293(3) 0.050(3) Uani 1 1 d . . . . .
C101 C 0.3457(4) 0.4171(6) 0.1869(3) 0.056(3) Uani 1 1 d . . . . .
C102 C 0.3599(4) 0.3714(6) 0.1587(3) 0.065(3) Uani 1 1 d . . . . .
C103 C 0.3315(5) 0.3768(7) 0.1206(4) 0.094(4) Uani 1 1 d . . . . .
H103 H 0.341859 0.345826 0.099897 0.113 Uiso 1 1 calc R U . . .
C104 C 0.2844(6) 0.4339(9) 0.1146(4) 0.097(4) Uani 1 1 d . . . . .
C105 C 0.2727(4) 0.4841(7) 0.1445(4) 0.079(3) Uani 1 1 d . . . . .
H105 H 0.243955 0.524779 0.138691 0.095 Uiso 1 1 calc R U . . .
C106 C 0.3017(4) 0.4759(6) 0.1818(3) 0.059(3) Uani 1 1 d . . . . .
C107 C 0.2868(5) 0.5298(7) 0.2132(3) 0.101(4) Uani 1 1 d . . . . .
H10A H 0.311351 0.516443 0.238267 0.151 Uiso 1 1 calc R U . . .
H10B H 0.291326 0.588975 0.206912 0.151 Uiso 1 1 calc R U . . .
H10C H 0.248133 0.519296 0.215073 0.151 Uiso 1 1 calc R U . . .
C108 C 0.2525(6) 0.4413(8) 0.0704(4) 0.132(5) Uani 1 1 d . U . . .
H10D H 0.267468 0.400019 0.054497 0.199 Uiso 1 1 calc R U . . .
H10E H 0.212762 0.430490 0.068826 0.199 Uiso 1 1 calc R U . . .
H10F H 0.257417 0.497856 0.060691 0.199 Uiso 1 1 calc R U . . .
C109 C 0.4072(5) 0.3096(6) 0.1650(3) 0.090(4) Uani 1 1 d . . . . .
H10G H 0.409711 0.283476 0.139982 0.135 Uiso 1 1 calc R U . . .
H10H H 0.442121 0.338828 0.175603 0.135 Uiso 1 1 calc R U . . .
H10I H 0.400711 0.266163 0.183408 0.135 Uiso 1 1 calc R U . . .
C110 C 0.4273(4) 0.4667(5) 0.2379(3) 0.064(3) Uani 1 1 d . . . . .
C111 C 0.4726(4) 0.4727(5) 0.2710(3) 0.065(3) Uani 1 1 d . . . . .
H111 H 0.474649 0.439472 0.293806 0.079 Uiso 1 1 calc R U . . .
C112 C 0.5136(4) 0.5316(5) 0.2670(3) 0.059(3) Uani 1 1 d . . . . .
H112 H 0.545624 0.542226 0.286746 0.071 Uiso 1 1 calc R U . . .
N1 N 0.6655(3) 0.7893(4) 0.2948(2) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.6826(3) 0.6473(4) 0.3439(2) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.679273 0.653824 0.318478 0.072 Uiso 1 1 calc R U . . .
N3 N 0.6302(3) 0.4026(4) 0.2917(2) 0.055(2) Uani 1 1 d . . . . .
N4 N 0.3949(3) 0.3479(4) 0.2944(2) 0.0500(19) Uani 1 1 d . . . . .
N5 N 0.3639(3) -0.0391(4) 0.2974(2) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.3745(2) 0.1055(4) 0.3453(2) 0.0455(17) Uani 1 1 d . . . . .
H6 H 0.363951 0.099164 0.319878 0.055 Uiso 1 1 calc R U . . .
S1 S 0.42186(10) 0.05972(14) 0.25329(8) 0.0502(7) Uani 1 1 d . . . . .
S2 S 0.53597(9) 0.20801(13) 0.20207(7) 0.0529(7) Uani 1 1 d . . . . .
S3 S 0.58184(10) 0.69149(15) 0.25264(8) 0.0543(7) Uani 1 1 d . . . . .
S4 S 0.43919(9) 0.53857(14) 0.20259(7) 0.0544(7) Uani 1 1 d . . . . .
C82 C 0.4216(5) -0.1263(6) 0.4708(3) 0.094(4) Uani 1 1 d D . . . .
C83 C 0.3900(6) -0.2081(8) 0.4672(5) 0.181(7) Uani 1 1 d D U . . .
H83A H 0.350504 -0.196849 0.466441 0.272 Uiso 1 1 calc R U . . .
H83B H 0.394036 -0.236641 0.443089 0.272 Uiso 1 1 calc R U . . .
H83C H 0.404782 -0.243845 0.489701 0.272 Uiso 1 1 calc R U . . .
C84 C 0.4803(5) -0.1553(9) 0.4715(5) 0.201(10) Uani 1 1 d D . . . .
H84A H 0.505099 -0.106584 0.473860 0.301 Uiso 1 1 calc R U . . .
H84B H 0.492382 -0.192729 0.493904 0.301 Uiso 1 1 calc R U . . .
H84C H 0.481636 -0.185525 0.447291 0.301 Uiso 1 1 calc R U . . .
C85 C 0.4232(8) -0.0872(11) 0.5106(5) 0.247(10) Uani 1 1 d D U . . .
H85A H 0.443802 -0.034214 0.512494 0.371 Uiso 1 1 calc R U . . .
H85B H 0.385115 -0.076383 0.513999 0.371 Uiso 1 1 calc R U . . .
H85C H 0.441589 -0.125637 0.531057 0.371 Uiso 1 1 calc R U . . .
C36 C 0.6611(6) 0.3647(8) 0.4374(3) 0.158(6) Uani 1 1 d D U . . .
C37 C 0.6617(9) 0.3894(8) 0.4787(3) 0.258(13) Uani 1 1 d D U . . .
H37A H 0.654663 0.339962 0.493647 0.387 Uiso 1 1 calc R U . . .
H37B H 0.698134 0.413092 0.490326 0.387 Uiso 1 1 calc R U . . .
H37C H 0.632768 0.431486 0.479251 0.387 Uiso 1 1 calc R U . . .
C39 C 0.6049(6) 0.3210(10) 0.4230(5) 0.186(7) Uani 1 1 d D U . . .
H39A H 0.602003 0.303175 0.395823 0.279 Uiso 1 1 calc R U . . .
H39B H 0.602107 0.271856 0.439365 0.279 Uiso 1 1 calc R U . . .
H39C H 0.574623 0.360149 0.424624 0.279 Uiso 1 1 calc R U . . .
C38 C 0.7017(7) 0.2956(12) 0.4359(5) 0.290(15) Uani 1 1 d D U . . .
H38A H 0.700666 0.280252 0.408561 0.435 Uiso 1 1 calc R U . . .
H38B H 0.739199 0.314568 0.447924 0.435 Uiso 1 1 calc R U . . .
H38C H 0.691870 0.246700 0.450068 0.435 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C112 127.0(9) . . ?
C2 C1 S4 123.2(7) . . ?
C112 C1 S4 109.7(6) . . ?
C3 C2 C1 129.4(8) . . ?
C3 C2 S3 112.8(6) . . ?
C1 C2 S3 117.7(7) . . ?
C4 C3 C2 110.4(9) . . ?
C3 C4 C5 115.9(9) . . ?
C4 C5 C6 125.4(9) . . ?
C4 C5 S3 109.7(7) . . ?
C6 C5 S3 124.8(8) . . ?
C16 C6 C5 121.9(9) . . ?
C16 C6 C7 118.5(8) . . ?
C5 C6 C7 118.9(9) . . ?
C8 C7 C6 121.2(9) . . ?
C8 C7 C12 121.6(9) . . ?
C6 C7 C12 117.1(8) . . ?
C9 C8 C7 115.6(10) . . ?
C9 C8 C14 126.9(10) . . ?
C7 C8 C14 117.5(10) . . ?
C8 C9 C10 126.3(10) . . ?
C11 C10 C9 116.7(10) . . ?
C11 C10 C15 117.9(11) . . ?
C9 C10 C15 125.4(11) . . ?
C10 C11 C12 124.3(10) . . ?
C11 C12 C13 124.6(10) . . ?
C11 C12 C7 115.3(9) . . ?
C13 C12 C7 120.1(9) . . ?
C6 C16 N1 123.1(8) . . ?
C6 C16 C17 128.3(9) . . ?
N1 C16 C17 108.4(9) . . ?
C18 C17 C16 108.4(9) . . ?
C17 C18 C19 107.6(9) . . ?
N1 C19 C20 120.0(8) . . ?
N1 C19 C18 108.7(9) . . ?
C20 C19 C18 131.3(9) . . ?
C25 C20 C21 116.5(9) . . ?
C25 C20 C19 123.5(9) . . ?
C21 C20 C19 119.9(9) . . ?
C20 C21 C22 124.1(10) . . ?
C23 C22 C21 115.4(10) . . ?
C23 C22 C26 122.1(9) . . ?
C21 C22 C26 122.5(10) . . ?
C22 C23 C24 119.5(10) . . ?
C25 C24 C23 122.9(9) . . ?
C25 C24 C30 105.2(8) . . ?
C23 C24 C30 131.4(9) . . ?
N2 C25 C20 128.9(9) . . ?
N2 C25 C24 109.8(8) . . ?
C20 C25 C24 121.3(9) . . ?
C22 C26 C29 109.2(10) . . ?
C22 C26 C27 111.0(9) . . ?
C29 C26 C27 110.3(8) . . ?
C22 C26 C28 109.0(10) . . ?
C29 C26 C28 107.1(9) . . ?
C27 C26 C28 110.0(9) . . ?
C35 C30 C31 117.8(9) . . ?
C35 C30 C24 134.6(9) . . ?
C31 C30 C24 107.6(8) . . ?
N2 C31 C32 128.5(9) . . ?
N2 C31 C30 107.0(8) . . ?
C32 C31 C30 124.3(9) . . ?
C40 C32 C31 128.0(9) . . ?
C40 C32 C33 116.9(9) . . ?
C31 C32 C33 115.0(9) . . ?
C32 C33 C34 122.3(9) . . ?
C35 C34 C33 115.4(9) . . ?
C35 C34 C36 131.5(10) . . ?
C33 C34 C36 112.9(9) . . ?
C30 C35 C34 125.1(10) . . ?
N3 C40 C32 121.7(9) . . ?
N3 C40 C41 111.3(9) . . ?
C32 C40 C41 126.8(10) . . ?
C42 C41 C40 106.9(8) . . ?
C41 C42 C43 107.4(8) . . ?
C44 C43 N3 125.5(8) . . ?
C44 C43 C42 127.5(8) . . ?
N3 C43 C42 106.9(7) . . ?
C43 C44 C54 123.6(9) . . ?
C43 C44 C45 123.2(8) . . ?
C54 C44 C45 113.1(8) . . ?
C50 C45 C46 117.8(9) . . ?
C50 C45 C44 121.2(8) . . ?
C46 C45 C44 120.9(9) . . ?
C45 C46 C47 122.2(10) . . ?
C45 C46 C51 118.7(8) . . ?
C47 C46 C51 119.1(9) . . ?
C46 C47 C48 119.3(10) . . ?
C49 C48 C47 119.0(10) . . ?
C49 C48 C52 124.7(12) . . ?
C47 C48 C52 116.4(10) . . ?
C48 C49 C50 119.7(11) . . ?
C45 C50 C49 121.8(10) . . ?
C45 C50 C53 119.2(9) . . ?
C49 C50 C53 119.0(11) . . ?
C55 C54 C44 130.2(8) . . ?
C55 C54 S2 110.0(7) . . ?
C44 C54 S2 119.7(7) . . ?
C54 C55 C56 113.1(8) . . ?
C57 C56 C55 111.6(7) . . ?
C56 C57 C58 122.8(7) . . ?
C56 C57 S2 112.2(6) . . ?
C58 C57 S2 124.9(6) . . ?
C59 C58 C57 126.6(9) . . ?
C59 C58 S1 110.8(7) . . ?
C57 C58 S1 122.6(7) . . ?
C58 C59 C60 113.8(9) . . ?
C61 C60 C59 112.1(9) . . ?
C60 C61 C62 125.3(9) . . ?
C60 C61 S1 110.1(7) . . ?
C62 C61 S1 124.3(8) . . ?
C72 C62 C61 124.3(9) . . ?
C72 C62 C63 116.5(7) . . ?
C61 C62 C63 118.2(8) . . ?
C68 C63 C64 120.3(9) . . ?
C68 C63 C62 118.8(9) . . ?
C64 C63 C62 120.9(9) . . ?
C65 C64 C63 114.4(10) . . ?
C65 C64 C71 124.6(10) . . ?
C63 C64 C71 121.0(10) . . ?
C64 C65 C66 124.9(11) . . ?
C67 C66 C65 118.5(10) . . ?
C67 C66 C70 121.8(12) . . ?
C65 C66 C70 119.6(12) . . ?
C66 C67 C68 119.9(11) . . ?
C67 C68 C63 121.7(10) . . ?
C67 C68 C69 117.4(10) . . ?
C63 C68 C69 120.6(9) . . ?
C62 C72 N5 122.4(7) . . ?
C62 C72 C73 130.4(9) . . ?
N5 C72 C73 106.9(8) . . ?
C74 C73 C72 106.0(8) . . ?
C73 C74 C75 107.8(9) . . ?
N5 C75 C76 120.9(8) . . ?
N5 C75 C74 112.1(9) . . ?
C76 C75 C74 126.9(9) . . ?
C81 C76 C77 117.8(9) . . ?
C81 C76 C75 122.7(9) . . ?
C77 C76 C75 119.4(9) . . ?
C76 C77 C78 120.3(8) . . ?
C79 C78 C77 120.7(8) . . ?
C79 C78 C82 123.0(10) . . ?
C77 C78 C82 116.2(9) . . ?
C78 C79 C80 119.3(9) . . ?
C79 C80 C81 120.6(8) . . ?
C79 C80 C87 134.0(9) . . ?
C81 C80 C87 105.3(8) . . ?
C76 C81 C80 120.9(8) . . ?
C76 C81 N6 128.6(8) . . ?
C80 C81 N6 110.4(7) . . ?
N6 C86 C91 131.0(8) . . ?
N6 C86 C87 108.0(7) . . ?
C91 C86 C87 120.9(8) . . ?
C88 C87 C86 120.3(8) . . ?
C88 C87 C80 131.6(9) . . ?
C86 C87 C80 108.0(7) . . ?
C89 C88 C87 120.1(9) . . ?
C88 C89 C90 116.5(9) . . ?
C88 C89 C92 120.9(9) . . ?
C90 C89 C92 122.4(8) . . ?
C91 C90 C89 126.1(8) . . ?
C90 C91 C86 115.9(9) . . ?
C90 C91 C96 121.7(8) . . ?
C86 C91 C96 122.4(9) . . ?
C94 C92 C93 109.9(9) . . ?
C94 C92 C95 105.0(9) . . ?
C93 C92 C95 107.8(9) . . ?
C94 C92 C89 108.8(10) . . ?
C93 C92 C89 113.1(9) . . ?
C95 C92 C89 111.9(9) . . ?
N4 C96 C97 113.7(9) . . ?
N4 C96 C91 119.9(9) . . ?
C97 C96 C91 126.0(9) . . ?
C99 C97 C96 103.2(8) . . ?
C100 C98 C99 126.8(10) . . ?
C100 C98 N4 121.8(8) . . ?
C99 C98 N4 111.4(8) . . ?
C97 C99 C98 108.3(9) . . ?
C98 C100 C110 125.4(9) . . ?
C98 C100 C101 120.2(8) . . ?
C110 C100 C101 114.4(8) . . ?
C102 C101 C106 125.5(10) . . ?
C102 C101 C100 119.1(10) . . ?
C106 C101 C100 115.3(10) . . ?
C101 C102 C103 121.8(11) . . ?
C101 C102 C109 124.3(10) . . ?
C103 C102 C109 113.9(11) . . ?
C102 C103 C104 114.2(12) . . ?
C105 C104 C103 122.2(12) . . ?
C105 C104 C108 123.4(14) . . ?
C103 C104 C108 114.1(12) . . ?
C106 C105 C104 121.1(11) . . ?
C105 C106 C101 115.0(10) . . ?
C105 C106 C107 119.3(10) . . ?
C101 C106 C107 125.7(9) . . ?
C100 C110 C111 131.5(8) . . ?
C100 C110 S4 120.1(8) . . ?
C111 C110 S4 108.1(6) . . ?
C112 C111 C110 114.8(9) . . ?
C111 C112 C1 112.9(9) . . ?
C19 N1 C16 106.9(7) . . ?
C25 N2 C31 110.4(8) . . ?
C40 N3 C43 107.4(7) . . ?
C96 N4 C98 103.4(7) . . ?
C75 N5 C72 107.2(7) . . ?
C86 N6 C81 108.1(7) . . ?
C58 S1 C61 93.1(4) . . ?
C57 S2 C54 93.0(4) . . ?
C5 S3 C2 91.2(5) . . ?
C1 S4 C110 94.4(5) . . ?
C83 C82 C84 102.2(8) . . ?
C83 C82 C85 110.5(10) . . ?
C84 C82 C85 105.2(9) . . ?
C83 C82 C78 116.4(10) . . ?
C84 C82 C78 109.6(9) . . ?
C85 C82 C78 111.9(11) . . ?
C37 C36 C34 108.6(11) . . ?
C37 C36 C38 110.7(10) . . ?
C34 C36 C38 113.0(13) . . ?
C37 C36 C39 105.7(9) . . ?
C34 C36 C39 116.1(13) . . ?
C38 C36 C39 102.5(10) . . ?
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 1.418(10) . ?
C1 C112 1.428(11) . ?
C1 S4 1.744(9) . ?
C2 C3 1.392(11) . ?
C2 S3 1.741(9) . ?
C3 C4 1.357(11) . ?
C4 C5 1.420(13) . ?
C5 C6 1.456(12) . ?
C5 S3 1.706(9) . ?
C6 C16 1.343(12) . ?
C6 C7 1.497(11) . ?
C7 C8 1.420(12) . ?
C7 C12 1.498(13) . ?
C8 C9 1.378(14) . ?
C8 C14 1.492(14) . ?
C9 C10 1.397(14) . ?
C10 C11 1.385(14) . ?
C10 C15 1.509(14) . ?
C11 C12 1.391(13) . ?
C12 C13 1.473(13) . ?
C16 N1 1.414(11) . ?
C16 C17 1.476(12) . ?
C17 C18 1.296(14) . ?
C18 C19 1.518(12) . ?
C19 N1 1.353(11) . ?
C19 C20 1.419(12) . ?
C20 C25 1.362(11) . ?
C20 C21 1.409(12) . ?
C21 C22 1.475(13) . ?
C22 C23 1.394(13) . ?
C22 C26 1.503(14) . ?
C23 C24 1.395(12) . ?
C24 C25 1.396(12) . ?
C24 C30 1.453(12) . ?
C25 N2 1.359(10) . ?
C26 C29 1.505(10) . ?
C26 C27 1.510(10) . ?
C26 C28 1.531(11) . ?
C30 C35 1.364(12) . ?
C30 C31 1.411(13) . ?
C31 N2 1.378(11) . ?
C31 C32 1.404(12) . ?
C32 C40 1.396(13) . ?
C32 C33 1.434(13) . ?
C33 C34 1.482(14) . ?
C34 C35 1.379(12) . ?
C34 C36 1.491(14) . ?
C40 N3 1.339(11) . ?
C40 C41 1.488(13) . ?
C41 C42 1.350(13) . ?
C42 C43 1.511(10) . ?
C43 C44 1.271(11) . ?
C43 N3 1.435(9) . ?
C44 C54 1.460(11) . ?
C44 C45 1.498(12) . ?
C45 C50 1.381(13) . ?
C45 C46 1.386(11) . ?
C46 C47 1.389(11) . ?
C46 C51 1.558(13) . ?
C47 C48 1.416(14) . ?
C48 C49 1.390(13) . ?
C48 C52 1.525(13) . ?
C49 C50 1.405(13) . ?
C50 C53 1.552(12) . ?
C54 C55 1.384(12) . ?
C54 S2 1.767(9) . ?
C55 C56 1.441(11) . ?
C56 C57 1.412(10) . ?
C57 C58 1.423(11) . ?
C57 S2 1.688(8) . ?
C58 C59 1.355(12) . ?
C58 S1 1.708(9) . ?
C59 C60 1.446(12) . ?
C60 C61 1.365(11) . ?
C61 C62 1.397(10) . ?
C61 S1 1.748(9) . ?
C62 C72 1.369(11) . ?
C62 C63 1.515(12) . ?
C63 C68 1.399(13) . ?
C63 C64 1.401(12) . ?
C64 C65 1.389(14) . ?
C64 C71 1.456(14) . ?
C65 C66 1.391(16) . ?
C66 C67 1.338(14) . ?
C66 C70 1.519(13) . ?
C67 C68 1.361(13) . ?
C68 C69 1.579(12) . ?
C72 N5 1.436(11) . ?
C72 C73 1.497(11) . ?
C73 C74 1.393(13) . ?
C74 C75 1.423(12) . ?
C75 N5 1.348(10) . ?
C75 C76 1.423(12) . ?
C76 C81 1.388(11) . ?
C76 C77 1.395(12) . ?
C77 C78 1.414(13) . ?
C78 C79 1.364(11) . ?
C78 C82 1.530(12) . ?
C79 C80 1.372(11) . ?
C80 C81 1.405(11) . ?
C80 C87 1.441(11) . ?
C81 N6 1.408(9) . ?
C86 N6 1.380(9) . ?
C86 C91 1.412(11) . ?
C86 C87 1.436(11) . ?
C87 C88 1.418(11) . ?
C88 C89 1.408(12) . ?
C89 C90 1.431(12) . ?
C89 C92 1.505(13) . ?
C90 C91 1.386(12) . ?
C91 C96 1.499(12) . ?
C92 C94 1.485(10) . ?
C92 C93 1.497(10) . ?
C92 C95 1.501(10) . ?
C96 N4 1.293(10) . ?
C96 C97 1.475(12) . ?
C97 C99 1.360(11) . ?
C98 C100 1.372(12) . ?
C98 C99 1.373(11) . ?
C98 N4 1.422(11) . ?
C100 C110 1.442(12) . ?
C100 C101 1.561(13) . ?
C101 C102 1.325(13) . ?
C101 C106 1.413(12) . ?
C102 C103 1.377(14) . ?
C102 C109 1.506(13) . ?
C103 C104 1.454(16) . ?
C104 C105 1.389(15) . ?
C104 C108 1.590(16) . ?
C105 C106 1.362(13) . ?
C106 C107 1.495(13) . ?
C110 C111 1.438(13) . ?
C110 S4 1.751(9) . ?
C111 C112 1.403(11) . ?
C82 C83 1.509(10) . ?
C82 C84 1.511(10) . ?
C82 C85 1.517(11) . ?
C36 C37 1.492(10) . ?
C36 C38 1.494(9) . ?
C36 C39 1.537(9) . ?
