#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:40:01 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127404.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_7127404
loop_
_publ_author_name
'Feng, Xin'
'Chen, Yating'
'Lei, Yunxiang'
'Zhou, Yunbing'
'Gao, Wenxia'
'Liu, Miaochang'
'Huang, Xiaobo'
'Wu, Huayue'
_publ_section_title
;
 Multifunctional properties of a star-shaped
 triphenylamine-benzene-1,3,5-tricarbohydrazide fluorescent molecule
 containing multiple flexible chains.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13638
_journal_page_last               13641
_journal_paper_doi               10.1039/d0cc05538g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C68 H57 N9 O4 S'
_chemical_formula_weight         1096.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.612(2)
_cell_angle_beta                 93.221(2)
_cell_angle_gamma                90.152(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9409(8)
_cell_length_b                   16.6725(15)
_cell_length_c                   20.1342(18)
_cell_measurement_reflns_used    5756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.961
_cell_measurement_theta_min      4.969
_cell_volume                     2945.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35801
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.282
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0102(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1020P)²+2.4987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5553
_reflns_number_total             10315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05538g2.cif
_cod_data_source_block           mo_dd19234_0m
_cod_depositor_comments
'Adding full bibliography for 7127404--7127405.cif.'
_cod_database_code               7127404
_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   0.983
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.44970(14) 0.55298(9) 0.30261(6) 0.0587(4) Uani 1 1 d . . . . .
O4 O 0.2926(4) 0.5398(3) 0.27330(18) 0.0741(11) Uani 1 1 d . . . . .
C67 C 0.5286(7) 0.6236(4) 0.2587(3) 0.091(2) Uani 1 1 d . . . . .
H67A H 0.5112 0.6049 0.2109 0.137 Uiso 1 1 calc R U . . .
H67B H 0.6345 0.6284 0.2698 0.137 Uiso 1 1 calc R U . . .
H67C H 0.4831 0.6758 0.2715 0.137 Uiso 1 1 calc R U . . .
C68 C 0.5513(7) 0.4676(4) 0.2673(3) 0.0822(19) Uani 1 1 d . . . . .
H68A H 0.5222 0.4214 0.2861 0.123 Uiso 1 1 calc R U . . .
H68B H 0.6564 0.4785 0.2773 0.123 Uiso 1 1 calc R U . . .
H68C H 0.5309 0.4561 0.2191 0.123 Uiso 1 1 calc R U . . .
O1 O -0.1914(3) 0.6091(2) 0.37964(14) 0.0529(9) Uani 1 1 d . . . . .
O2 O 0.0364(4) 0.6943(2) 0.62710(15) 0.0591(10) Uani 1 1 d . . . . .
O3 O 0.4082(4) 0.4037(2) 0.39404(15) 0.0543(9) Uani 1 1 d . . . . .
N1 N -0.0034(4) 0.5800(2) 0.30783(16) 0.0451(10) Uani 1 1 d . . . . .
H1 H 0.0868 0.5628 0.3034 0.054 Uiso 1 1 calc R U . . .
N2 N -0.0838(4) 0.5996(2) 0.25255(17) 0.0462(10) Uani 1 1 d . . . . .
N3 N -0.2457(4) 0.6532(3) -0.05325(19) 0.0607(12) Uani 1 1 d . . . . .
N4 N 0.2898(4) 0.6816(2) 0.63136(16) 0.0430(9) Uani 1 1 d . . . . .
H4 H 0.3644 0.6548 0.6138 0.052 Uiso 1 1 calc R U . . .
N5 N 0.3150(4) 0.7422(2) 0.68775(17) 0.0433(9) Uani 1 1 d . . . . .
N6 N 0.6712(6) 1.0057(3) 0.9209(2) 0.0719(14) Uani 1 1 d . . . . .
N7 N 0.3826(4) 0.3784(2) 0.49890(18) 0.0451(10) Uani 1 1 d . . . . .
H7 H 0.3333 0.3866 0.5350 0.054 Uiso 1 1 calc R U . . .
N8 N 0.4973(4) 0.3234(2) 0.49124(19) 0.0480(10) Uani 1 1 d . . . . .
N9 N 1.0890(6) 0.1244(3) 0.5470(3) 0.0849(16) Uani 1 1 d . . . . .
C1 C -0.0628(5) 0.5873(3) 0.3684(2) 0.0420(11) Uani 1 1 d . . . . .
C2 C 0.0452(5) 0.5679(3) 0.42260(19) 0.0377(10) Uani 1 1 d . . . . .
C3 C 0.1464(5) 0.5046(3) 0.4114(2) 0.0391(11) Uani 1 1 d . . . . .
H3 H 0.1494 0.4728 0.3684 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2432(4) 0.4881(3) 0.46329(19) 0.0344(10) Uani 1 1 d . . . . .
C5 C 0.2458(5) 0.5390(3) 0.52571(19) 0.0355(10) Uani 1 1 d . . . . .
H5 H 0.3137 0.5297 0.5601 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1476(5) 0.6040(3) 0.53767(19) 0.0357(10) Uani 1 1 d . . . . .
C7 C 0.0448(5) 0.6166(3) 0.48671(19) 0.0375(10) Uani 1 1 d . . . . .
H7A H -0.0251 0.6579 0.4954 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1508(5) 0.6637(3) 0.6035(2) 0.0405(11) Uani 1 1 d . . . . .
C9 C 0.3495(5) 0.4192(3) 0.4482(2) 0.0405(11) Uani 1 1 d . . . . .
C10 C -0.0093(5) 0.5930(3) 0.1996(2) 0.0516(13) Uani 1 1 d . . . . .
H10 H 0.0892 0.5754 0.2019 0.062 Uiso 1 1 calc R U . . .
C11 C -0.0708(5) 0.6119(3) 0.1359(2) 0.0464(12) Uani 1 1 d . . . . .
C12 C -0.2094(5) 0.6475(3) 0.1295(2) 0.0525(13) Uani 1 1 d . . . . .
H12 H -0.2644 0.6624 0.1676 0.063 Uiso 1 1 calc R U . . .
C13 C -0.2675(5) 0.6613(3) 0.0676(2) 0.0534(13) Uani 1 1 d . . . . .
H13 H -0.3617 0.6842 0.0643 0.064 Uiso 1 1 calc R U . . .
C14 C -0.1857(5) 0.6410(3) 0.0102(2) 0.0485(12) Uani 1 1 d . . . . .
C15 C -0.0457(6) 0.6085(3) 0.0169(2) 0.0563(14) Uani 1 1 d . . . . .
H15 H 0.0116 0.5961 -0.0207 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0113(6) 0.5941(3) 0.0789(2) 0.0561(14) Uani 1 1 d . . . . .
H16 H 0.1062 0.5720 0.0823 0.067 Uiso 1 1 calc R U . . .
C17 C -0.4005(5) 0.6415(3) -0.0712(2) 0.0497(13) Uani 1 1 d . . . . .
C18 C -0.4794(6) 0.5754(3) -0.0566(3) 0.0620(15) Uani 1 1 d . . . . .
H18 H -0.4298 0.5381 -0.0344 0.074 Uiso 1 1 calc R U . . .
C19 C -0.6288(6) 0.5645(3) -0.0746(3) 0.0629(15) Uani 1 1 d . . . . .
H19 H -0.6807 0.5209 -0.0635 0.075 Uiso 1 1 calc R U . . .
C20 C -0.7026(6) 0.6179(4) -0.1090(3) 0.0607(14) Uani 1 1 d . . . . .
H20 H -0.8040 0.6101 -0.1217 0.073 Uiso 1 1 calc R U . . .
C21 C -0.6262(6) 0.6828(4) -0.1246(3) 0.0622(14) Uani 1 1 d . . . . .
H21 H -0.6755 0.7188 -0.1482 0.075 Uiso 1 1 calc R U . . .
C22 C -0.4763(6) 0.6946(3) -0.1052(2) 0.0546(13) Uani 1 1 d . . . . .
H22 H -0.4256 0.7392 -0.1154 0.066 Uiso 1 1 calc R U . . .
C23 C -0.1514(5) 0.6764(3) -0.1017(2) 0.0476(12) Uani 1 1 d . . . . .
C24 C -0.1584(6) 0.6334(4) -0.1668(2) 0.0600(14) Uani 1 1 d . . . . .
H24 H -0.2201 0.5874 -0.1788 0.072 Uiso 1 1 calc R U . . .
C25 C -0.0733(6) 0.6588(4) -0.2145(3) 0.0698(17) Uani 1 1 d . . . . .
H25 H -0.0795 0.6302 -0.2588 0.084 Uiso 1 1 calc R U . . .
C26 C 0.0194(6) 0.7251(4) -0.1974(3) 0.0665(16) Uani 1 1 d . . . . .
H26 H 0.0760 0.7419 -0.2298 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0288(6) 0.7669(3) -0.1322(3) 0.0597(14) Uani 1 1 d . . . . .
H27 H 0.0929 0.8119 -0.1203 0.072 Uiso 1 1 calc R U . . .
C28 C -0.0563(6) 0.7429(3) -0.0839(2) 0.0548(13) Uani 1 1 d . . . . .
H28 H -0.0492 0.7715 -0.0396 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4522(5) 0.7575(3) 0.7049(2) 0.0464(12) Uani 1 1 d . . . . .
H29 H 0.5235 0.7266 0.6801 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5044(5) 0.8207(3) 0.7613(2) 0.0443(11) Uani 1 1 d . . . . .
C31 C 0.6541(6) 0.8257(3) 0.7821(2) 0.0530(13) Uani 1 1 d . . . . .
H31 H 0.7194 0.7877 0.7602 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7096(6) 0.8853(3) 0.8343(3) 0.0637(15) Uani 1 1 d . . . . .
H32 H 0.8110 0.8870 0.8477 0.076 Uiso 1 1 calc R U . . .
C33 C 0.6144(6) 0.9425(3) 0.8666(3) 0.0583(14) Uani 1 1 d . . . . .
C34 C 0.4637(6) 0.9386(3) 0.8469(3) 0.0658(15) Uani 1 1 d . . . . .
H34 H 0.3990 0.9769 0.8689 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4081(6) 0.8780(3) 0.7946(2) 0.0590(14) Uani 1 1 d . . . . .
H35 H 0.3064 0.8757 0.7817 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6882(7) 1.0846(4) 0.9049(3) 0.0739(17) Uani 1 1 d . . . . .
C37 C 0.6791(8) 1.1541(4) 0.9535(4) 0.093(2) Uani 1 1 d . . . . .
H37 H 0.6631 1.1499 0.9980 0.111 Uiso 1 1 calc R U . . .
C38 C 0.6940(10) 1.2299(5) 0.9360(5) 0.116(3) Uani 1 1 d . . . . .
H38 H 0.6915 1.2762 0.9697 0.139 Uiso 1 1 calc R U . . .
C39 C 0.7118(12) 1.2393(6) 0.8726(6) 0.141(4) Uani 1 1 d . . . . .
H39 H 0.7163 1.2910 0.8616 0.169 Uiso 1 1 calc R U . . .
C40 C 0.7233(12) 1.1701(6) 0.8237(5) 0.152(4) Uani 1 1 d . . . . .
H40 H 0.7401 1.1748 0.7794 0.182 Uiso 1 1 calc R U . . .
C41 C 0.7100(9) 1.0942(5) 0.8404(4) 0.104(2) Uani 1 1 d . . . . .
H41 H 0.7160 1.0481 0.8068 0.125 Uiso 1 1 calc R U . . .
C42 C 0.7286(7) 0.9819(4) 0.9816(3) 0.0646(15) Uani 1 1 d . . . . .
C43 C 0.6737(8) 0.9119(4) 0.9981(3) 0.0803(18) Uani 1 1 d . . . . .
H43 H 0.5959 0.8831 0.9714 0.096 Uiso 1 1 calc R U . . .
C44 C 0.7334(9) 0.8839(4) 1.0542(3) 0.092(2) Uani 1 1 d . . . . .
H44 H 0.6966 0.8355 1.0643 0.111 Uiso 1 1 calc R U . . .
C45 C 0.8456(9) 0.9259(6) 1.0953(4) 0.099(2) Uani 1 1 d . . . . .
H45 H 0.8871 0.9060 1.1324 0.119 Uiso 1 1 calc R U . . .
C46 C 0.8946(8) 0.9970(6) 1.0806(3) 0.100(2) Uani 1 1 d . . . . .
H46 H 0.9682 1.0272 1.1091 0.119 Uiso 1 1 calc R U . . .
C47 C 0.8378(7) 1.0263(4) 1.0239(3) 0.0810(18) Uani 1 1 d . . . . .
H47 H 0.8733 1.0754 1.0146 0.097 Uiso 1 1 calc R U . . .
C48 C 0.5396(6) 0.2952(3) 0.5441(3) 0.0578(14) Uani 1 1 d . . . . .
H48 H 0.4862 0.3081 0.5830 0.069 Uiso 1 1 calc R U . . .
C49 C 0.6710(6) 0.2429(3) 0.5443(3) 0.0582(14) Uani 1 1 d . . . . .
C50 C 0.7229(6) 0.1962(3) 0.4861(3) 0.0614(14) Uani 1 1 d . . . . .
H50 H 0.6656 0.1921 0.4456 0.074 Uiso 1 1 calc R U . . .
C51 C 0.8573(7) 0.1557(3) 0.4866(3) 0.0696(16) Uani 1 1 d . . . . .
H51 H 0.8876 0.1234 0.4471 0.084 Uiso 1 1 calc R U . . .
C52 C 0.9485(7) 0.1630(4) 0.5465(3) 0.0694(16) Uani 1 1 d . . . . .
C53 C 0.8937(7) 0.2067(4) 0.6053(3) 0.0759(17) Uani 1 1 d . . . . .
H53 H 0.9492 0.2096 0.6462 0.091 Uiso 1 1 calc R U . . .
C54 C 0.7585(7) 0.2460(4) 0.6042(3) 0.0703(16) Uani 1 1 d . . . . .
H54 H 0.7249 0.2753 0.6444 0.084 Uiso 1 1 calc R U . . .
C55 C 1.1754(7) 0.1079(4) 0.4894(3) 0.0791(18) Uani 1 1 d . . . . .
C56 C 1.2617(8) 0.0388(5) 0.4790(4) 0.109(3) Uani 1 1 d . . . . .
H56 H 1.2610 0.0028 0.5092 0.131 Uiso 1 1 calc R U . . .
C57 C 1.3488(10) 0.0232(6) 0.4239(5) 0.130(3) Uani 1 1 d . . . . .
H57 H 1.4067 -0.0235 0.4170 0.156 Uiso 1 1 calc R U . . .
C58 C 1.3511(11) 0.0756(7) 0.3794(5) 0.143(4) Uani 1 1 d . . . . .
H58 H 1.4097 0.0648 0.3422 0.171 Uiso 1 1 calc R U . . .
C59 C 1.2661(11) 0.1441(6) 0.3903(5) 0.135(3) Uani 1 1 d . . . . .
H59 H 1.2664 0.1797 0.3598 0.162 Uiso 1 1 calc R U . . .
C60 C 1.1811(8) 0.1611(5) 0.4448(4) 0.100(2) Uani 1 1 d . . . . .
H60 H 1.1264 0.2090 0.4520 0.120 Uiso 1 1 calc R U . . .
C61 C 1.1556(9) 0.1103(5) 0.6101(4) 0.094(2) Uani 1 1 d . . . . .
C62 C 1.0877(10) 0.0581(5) 0.6443(4) 0.114(3) Uani 1 1 d . . . . .
H62 H 0.9970 0.0330 0.6274 0.137 Uiso 1 1 calc R U . . .
C63 C 1.1546(15) 0.0426(7) 0.7045(5) 0.153(4) Uani 1 1 d . . . . .
H63 H 1.1074 0.0087 0.7290 0.184 Uiso 1 1 calc R U . . .
C64 C 1.2893(17) 0.0773(10) 0.7270(6) 0.175(6) Uani 1 1 d . . . . .
H64 H 1.3354 0.0661 0.7668 0.210 Uiso 1 1 calc R U . . .
C65 C 1.3593(14) 0.1288(9) 0.6922(6) 0.184(5) Uani 1 1 d . . . . .
H65 H 1.4524 0.1518 0.7081 0.221 Uiso 1 1 calc R U . . .
C66 C 1.2920(11) 0.1458(7) 0.6345(5) 0.142(4) Uani 1 1 d . . . . .
H66 H 1.3378 0.1816 0.6113 0.170 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'
O O 0.0106 0.0060 '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
O4 S1 C68 106.9(3) . . ?
O4 S1 C67 104.9(3) . . ?
C68 S1 C67 97.6(3) . . ?
S1 C67 H67A 109.5 . . ?
S1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
S1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
S1 C68 H68A 109.5 . . ?
S1 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
S1 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 N1 N2 121.4(4) . . ?
C1 N1 H1 119.3 . . ?
N2 N1 H1 119.3 . . ?
C10 N2 N1 113.8(4) . . ?
C14 N3 C17 120.9(4) . . ?
C14 N3 C23 120.9(4) . . ?
C17 N3 C23 118.2(4) . . ?
C8 N4 N5 121.2(4) . . ?
C8 N4 H4 119.4 . . ?
N5 N4 H4 119.4 . . ?
C29 N5 N4 114.4(4) . . ?
C36 N6 C42 125.0(5) . . ?
C36 N6 C33 116.3(5) . . ?
C42 N6 C33 117.8(5) . . ?
C9 N7 N8 118.0(4) . . ?
C9 N7 H7 121.0 . . ?
N8 N7 H7 121.0 . . ?
C48 N8 N7 115.8(4) . . ?
C52 N9 C55 122.6(5) . . ?
C52 N9 C61 118.9(5) . . ?
C55 N9 C61 118.0(5) . . ?
O1 C1 N1 124.4(4) . . ?
O1 C1 C2 122.4(4) . . ?
N1 C1 C2 113.2(4) . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 122.9(4) . . ?
C7 C2 C1 118.2(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C9 122.0(4) . . ?
C3 C4 C9 118.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 C8 117.8(4) . . ?
C5 C6 C8 122.7(4) . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
O2 C8 N4 124.5(4) . . ?
O2 C8 C6 122.0(4) . . ?
N4 C8 C6 113.4(4) . . ?
O3 C9 N7 122.3(4) . . ?
O3 C9 C4 121.5(4) . . ?
N7 C9 C4 116.1(4) . . ?
N2 C10 C11 123.2(4) . . ?
N2 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C16 C11 C12 117.9(4) . . ?
C16 C11 C10 119.4(4) . . ?
C12 C11 C10 122.7(4) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 N3 120.9(4) . . ?
C13 C14 N3 120.6(4) . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 121.1(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C22 C17 C18 118.2(5) . . ?
C22 C17 N3 120.4(4) . . ?
C18 C17 N3 121.4(5) . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 121.0(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C28 119.8(5) . . ?
C24 C23 N3 119.8(5) . . ?
C28 C23 N3 120.4(4) . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 119.7(5) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N5 C29 C30 123.7(4) . . ?
N5 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C31 C30 C35 118.4(4) . . ?
C31 C30 C29 119.5(4) . . ?
C35 C30 C29 122.1(4) . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.5(5) . . ?
C32 C33 N6 120.3(5) . . ?
C34 C33 N6 120.1(5) . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C41 C36 C37 117.7(7) . . ?
C41 C36 N6 121.0(6) . . ?
C37 C36 N6 121.3(6) . . ?
C36 C37 C38 119.8(7) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 122.5(8) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 118.1(8) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 120.0(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C36 C41 C40 121.9(8) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C43 C42 C47 119.0(6) . . ?
C43 C42 N6 118.5(5) . . ?
C47 C42 N6 122.5(6) . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 121.2(7) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 118.3(7) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 121.8(7) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C46 119.3(7) . . ?
C42 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
N8 C48 C49 120.8(5) . . ?
N8 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C54 117.3(5) . . ?
C50 C49 C48 123.2(5) . . ?
C54 C49 C48 119.1(5) . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C52 120.3(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 117.8(5) . . ?
C53 C52 N9 121.3(5) . . ?
C51 C52 N9 120.9(5) . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C49 121.4(5) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C60 C55 C56 118.8(6) . . ?
C60 C55 N9 121.7(6) . . ?
C56 C55 N9 119.4(6) . . ?
C57 C56 C55 119.9(7) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 120.7(8) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.1(8) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 121.2(8) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C55 120.3(7) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C62 C61 C66 120.0(7) . . ?
C62 C61 N9 119.9(8) . . ?
C66 C61 N9 120.1(7) . . ?
C61 C62 C63 119.8(10) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 119.2(11) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C65 121.2(11) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C66 C65 C64 119.6(13) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C61 120.2(10) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
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 O4 1.493(4) . ?
S1 C68 1.750(6) . ?
S1 C67 1.764(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O1 C1 1.228(5) . ?
O2 C8 1.225(5) . ?
O3 C9 1.222(5) . ?
N1 C1 1.343(5) . ?
N1 N2 1.381(5) . ?
N1 H1 0.8600 . ?
N2 C10 1.276(5) . ?
N3 C14 1.406(6) . ?
N3 C17 1.414(6) . ?
N3 C23 1.430(6) . ?
N4 C8 1.344(5) . ?
N4 N5 1.381(5) . ?
N4 H4 0.8600 . ?
N5 C29 1.269(5) . ?
N6 C36 1.421(7) . ?
N6 C42 1.423(7) . ?
N6 C33 1.439(6) . ?
N7 C9 1.347(5) . ?
N7 N8 1.374(5) . ?
N7 H7 0.8600 . ?
N8 C48 1.280(6) . ?
N9 C52 1.414(7) . ?
N9 C55 1.416(7) . ?
N9 C61 1.431(8) . ?
C1 C2 1.496(6) . ?
C2 C3 1.387(6) . ?
C2 C7 1.392(5) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 C9 1.490(6) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 C8 1.503(6) . ?
C7 H7A 0.9300 . ?
C10 C11 1.455(6) . ?
C10 H10 0.9300 . ?
C11 C16 1.383(6) . ?
C11 C12 1.385(6) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(7) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.374(6) . ?
C17 C18 1.392(7) . ?
C18 C19 1.367(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.371(6) . ?
C23 C28 1.377(7) . ?
C24 C25 1.382(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.454(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(6) . ?
C30 C35 1.391(6) . ?
C31 C32 1.376(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(7) . ?
C34 C35 1.387(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.361(9) . ?
C36 C37 1.378(8) . ?
C37 C38 1.382(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.333(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.368(8) . ?
C42 C47 1.377(8) . ?
C43 C44 1.382(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.351(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.395(9) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.465(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(7) . ?
C49 C54 1.393(7) . ?
C50 C51 1.381(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.402(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.387(8) . ?
C53 C54 1.378(7) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.376(8) . ?
C55 C56 1.379(9) . ?
C56 C57 1.377(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.362(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.364(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.357(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.366(10) . ?
C61 C66 1.379(11) . ?
C62 C63 1.388(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.353(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.375(16) . ?
C64 H64 0.9300 . ?
C65 C66 1.355(12) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C10 176.9(4) . . . . ?
C8 N4 N5 C29 -174.0(4) . . . . ?
C9 N7 N8 C48 170.0(4) . . . . ?
N2 N1 C1 O1 2.0(7) . . . . ?
N2 N1 C1 C2 -176.5(4) . . . . ?
O1 C1 C2 C3 142.0(5) . . . . ?
N1 C1 C2 C3 -39.4(6) . . . . ?
O1 C1 C2 C7 -38.9(6) . . . . ?
N1 C1 C2 C7 139.7(4) . . . . ?
C7 C2 C3 C4 1.8(6) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C2 C3 C4 C5 -4.6(6) . . . . ?
C2 C3 C4 C9 180.0(4) . . . . ?
C3 C4 C5 C6 3.0(6) . . . . ?
C9 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C6 C8 -176.9(4) . . . . ?
C5 C6 C7 C2 -4.1(6) . . . . ?
C8 C6 C7 C2 174.2(4) . . . . ?
C3 C2 C7 C6 2.5(6) . . . . ?
C1 C2 C7 C6 -176.6(4) . . . . ?
N5 N4 C8 O2 -4.9(7) . . . . ?
N5 N4 C8 C6 172.5(3) . . . . ?
C7 C6 C8 O2 36.3(6) . . . . ?
C5 C6 C8 O2 -145.4(5) . . . . ?
C7 C6 C8 N4 -141.1(4) . . . . ?
C5 C6 C8 N4 37.1(6) . . . . ?
N8 N7 C9 O3 6.8(7) . . . . ?
N8 N7 C9 C4 -169.8(4) . . . . ?
C5 C4 C9 O3 -138.9(4) . . . . ?
C3 C4 C9 O3 36.4(6) . . . . ?
C5 C4 C9 N7 37.7(6) . . . . ?
C3 C4 C9 N7 -146.9(4) . . . . ?
N1 N2 C10 C11 -178.9(4) . . . . ?
N2 C10 C11 C16 -172.5(5) . . . . ?
N2 C10 C11 C12 7.7(8) . . . . ?
C16 C11 C12 C13 3.1(8) . . . . ?
C10 C11 C12 C13 -177.1(5) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C12 C13 C14 N3 178.6(5) . . . . ?
C17 N3 C14 C15 144.2(5) . . . . ?
C23 N3 C14 C15 -34.8(7) . . . . ?
C17 N3 C14 C13 -35.6(7) . . . . ?
C23 N3 C14 C13 145.4(5) . . . . ?
C13 C14 C15 C16 1.8(8) . . . . ?
N3 C14 C15 C16 -177.9(5) . . . . ?
C12 C11 C16 C15 -2.4(8) . . . . ?
C10 C11 C16 C15 177.8(5) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C14 N3 C17 C22 139.3(5) . . . . ?
C23 N3 C17 C22 -41.7(7) . . . . ?
C14 N3 C17 C18 -42.5(7) . . . . ?
C23 N3 C17 C18 136.5(5) . . . . ?
C22 C17 C18 C19 -1.3(8) . . . . ?
N3 C17 C18 C19 -179.6(5) . . . . ?
C17 C18 C19 C20 1.7(8) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C18 C17 C22 C21 0.0(8) . . . . ?
N3 C17 C22 C21 178.3(5) . . . . ?
C20 C21 C22 C17 0.9(8) . . . . ?
C14 N3 C23 C24 129.1(5) . . . . ?
C17 N3 C23 C24 -50.0(7) . . . . ?
C14 N3 C23 C28 -52.6(7) . . . . ?
C17 N3 C23 C28 128.4(5) . . . . ?
C28 C23 C24 C25 -2.0(8) . . . . ?
N3 C23 C24 C25 176.3(5) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C24 C23 C28 C27 1.5(7) . . . . ?
N3 C23 C28 C27 -176.8(5) . . . . ?
C26 C27 C28 C23 -0.2(8) . . . . ?
N4 N5 C29 C30 177.9(4) . . . . ?
N5 C29 C30 C31 171.1(5) . . . . ?
N5 C29 C30 C35 -10.2(7) . . . . ?
C35 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 C32 178.7(5) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C31 C32 C33 N6 -179.4(5) . . . . ?
C36 N6 C33 C32 103.7(6) . . . . ?
C42 N6 C33 C32 -66.0(7) . . . . ?
C36 N6 C33 C34 -76.7(7) . . . . ?
C42 N6 C33 C34 113.6(6) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
N6 C33 C34 C35 179.8(5) . . . . ?
C33 C34 C35 C30 -0.2(8) . . . . ?
C31 C30 C35 C34 0.5(8) . . . . ?
C29 C30 C35 C34 -178.3(5) . . . . ?
C42 N6 C36 C41 143.0(7) . . . . ?
C33 N6 C36 C41 -25.9(9) . . . . ?
C42 N6 C36 C37 -38.9(9) . . . . ?
C33 N6 C36 C37 152.3(6) . . . . ?
C41 C36 C37 C38 -0.8(10) . . . . ?
N6 C36 C37 C38 -179.1(6) . . . . ?
C36 C37 C38 C39 2.5(13) . . . . ?
C37 C38 C39 C40 -3.4(15) . . . . ?
C38 C39 C40 C41 2.8(16) . . . . ?
C37 C36 C41 C40 0.3(12) . . . . ?
N6 C36 C41 C40 178.5(8) . . . . ?
C39 C40 C41 C36 -1.3(15) . . . . ?
C36 N6 C42 C43 163.9(6) . . . . ?
C33 N6 C42 C43 -27.3(8) . . . . ?
C36 N6 C42 C47 -16.6(9) . . . . ?
C33 N6 C42 C47 152.1(6) . . . . ?
C47 C42 C43 C44 -3.7(9) . . . . ?
N6 C42 C43 C44 175.7(6) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C43 C44 C45 C46 1.6(11) . . . . ?
C44 C45 C46 C47 -2.4(12) . . . . ?
C43 C42 C47 C46 2.9(9) . . . . ?
N6 C42 C47 C46 -176.5(6) . . . . ?
C45 C46 C47 C42 0.2(11) . . . . ?
N7 N8 C48 C49 -173.5(4) . . . . ?
N8 C48 C49 C50 -24.9(8) . . . . ?
N8 C48 C49 C54 147.9(5) . . . . ?
C54 C49 C50 C51 -1.4(8) . . . . ?
C48 C49 C50 C51 171.6(5) . . . . ?
C49 C50 C51 C52 -2.2(9) . . . . ?
C50 C51 C52 C53 4.8(9) . . . . ?
C50 C51 C52 N9 -177.5(5) . . . . ?
C55 N9 C52 C53 -154.3(6) . . . . ?
C61 N9 C52 C53 17.8(9) . . . . ?
C55 N9 C52 C51 28.1(9) . . . . ?
C61 N9 C52 C51 -159.7(6) . . . . ?
C51 C52 C53 C54 -4.1(9) . . . . ?
N9 C52 C53 C54 178.3(6) . . . . ?
C52 C53 C54 C49 0.6(10) . . . . ?
C50 C49 C54 C53 2.2(9) . . . . ?
C48 C49 C54 C53 -171.1(5) . . . . ?
C52 N9 C55 C60 36.8(10) . . . . ?
C61 N9 C55 C60 -135.4(7) . . . . ?
C52 N9 C55 C56 -146.3(7) . . . . ?
C61 N9 C55 C56 41.5(10) . . . . ?
C60 C55 C56 C57 -1.4(13) . . . . ?
N9 C55 C56 C57 -178.5(8) . . . . ?
C55 C56 C57 C58 0.2(15) . . . . ?
C56 C57 C58 C59 0.2(17) . . . . ?
C57 C58 C59 C60 0.7(17) . . . . ?
C58 C59 C60 C55 -2.0(15) . . . . ?
C56 C55 C60 C59 2.4(12) . . . . ?
N9 C55 C60 C59 179.3(8) . . . . ?
C52 N9 C61 C62 64.9(9) . . . . ?
C55 N9 C61 C62 -122.6(8) . . . . ?
C52 N9 C61 C66 -118.5(8) . . . . ?
C55 N9 C61 C66 54.0(10) . . . . ?
C66 C61 C62 C63 1.6(13) . . . . ?
N9 C61 C62 C63 178.1(8) . . . . ?
C61 C62 C63 C64 -2.4(16) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C64 C65 C66 C61 -1.5(19) . . . . ?
C62 C61 C66 C65 0.4(15) . . . . ?
N9 C61 C66 C65 -176.2(9) . . . . ?
