#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:05:41 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063041.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_7063041
loop_
_publ_author_name
'Alaranta, Johanna M.'
'Valkonen, Arto M.'
'Shroff, Sailee S.'
'Marjomäki, Varpu S.'
'Rissanen, Kari'
'Lahtinen, Tanja M.'
_publ_section_title
;
 Modifying the terminal phenyl group of monomethine cyanine dyes as a
 pathway to brighter nucleic acid probes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4931
_journal_page_last               4935
_journal_paper_doi               10.1039/D3NJ05400D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'2(C27 H26 N3 O2), 0.65(C2 H3 N), 0.4(I), 1.6(Cl), H2 O'
_chemical_formula_sum            'C55.3 H55.95 Cl1.6 I0.4 N6.65 O5'
_chemical_formula_weight         1001.19
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2872(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.21834(4)
_cell_length_b                   21.85441(10)
_cell_length_c                   24.63787(9)
_cell_measurement_reflns_used    94559
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.9260
_cell_measurement_theta_min      2.6960
_cell_volume                     4949.69(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXL-2019/2
_computing_publication_material  SHELXL-2019/2
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            201293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.060
_diffrn_reflns_theta_min         3.598
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       needle
_exptl_crystal_F_000             2091
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0567
_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)+(0.0519P)²+7.3281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10072
_reflns_number_total             10470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05400d2.cif
_cod_data_source_block           3-CH3CN-H2O
_cod_depositor_comments
'Adding full bibliography for 7063040--7063041.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55.30 H55.95 Cl1.60 I0.40 N6.65 O5'
_cod_database_code               7063041
_shelx_shelxl_version_number     2019/3
_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   0.352
_shelx_estimated_absorpt_t_max   0.905
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
O1 O 0.75108(16) 0.97722(7) 0.71861(6) 0.0219(3) Uani 1 1 d . . . . .
O2 O 0.00174(19) 0.70520(8) 0.48846(7) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.77585(19) 0.99405(8) 0.80752(7) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.39348(18) 0.80571(8) 0.64768(7) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.52818(19) 0.85543(8) 0.58176(8) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.8508(2) 1.02422(9) 0.72815(9) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.9256(2) 1.05475(10) 0.69030(9) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.912912 1.045946 0.652484 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0220(2) 1.09990(10) 0.71157(10) 0.0281(5) Uani 1 1 d . . . . .
H3 H 1.076450 1.123088 0.687576 0.034 Uiso 1 1 calc R U . . .
C4 C 1.0392(3) 1.11122(11) 0.76717(10) 0.0303(5) Uani 1 1 d . . . . .
H4 H 1.105726 1.142090 0.780029 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9631(2) 1.07927(10) 0.80484(10) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.976239 1.087265 0.842796 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8673(2) 1.03516(9) 0.78362(9) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.7072(2) 0.95928(9) 0.76786(8) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.7612(3) 0.98810(11) 0.86588(9) 0.0265(5) Uani 1 1 d . . . . .
H8A H 0.822369 1.018743 0.885532 0.040 Uiso 0.5 1 calc R U P . .
H8B H 0.659355 0.994512 0.873370 0.040 Uiso 0.5 1 calc R U P . .
H8C H 0.791909 0.947051 0.877908 0.040 Uiso 0.5 1 calc R U P . .
H8D H 0.693386 0.954794 0.872342 0.040 Uiso 0.5 1 calc R U P . .
H8E H 0.856401 0.979025 0.884503 0.040 Uiso 0.5 1 calc R U P . .
H8F H 0.723846 1.026487 0.879965 0.040 Uiso 0.5 1 calc R U P . .
C9 C 0.6101(2) 0.91256(9) 0.77401(8) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.586968 0.903462 0.810068 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5410(2) 0.87653(9) 0.73158(8) 0.0186(4) Uani 1 1 d . . . . .
C11 C 0.4409(2) 0.82794(9) 0.74468(8) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.4157(2) 0.81254(10) 0.79861(9) 0.0234(4) Uani 1 1 d . . . . .
H12 H 0.465905 0.834087 0.827771 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3197(2) 0.76689(11) 0.80994(9) 0.0261(5) Uani 1 1 d . . . . .
H13 H 0.307418 0.755851 0.846607 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2407(2) 0.73692(10) 0.76750(9) 0.0227(4) Uani 1 1 d . . . . .
H14 H 0.171639 0.706522 0.775390 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2618(2) 0.75097(9) 0.71426(8) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.205699 0.731037 0.685558 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3661(2) 0.79475(9) 0.70232(8) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.2923(2) 0.78019(9) 0.60550(8) 0.0195(4) Uani 1 1 d . . . . .
C18 C 0.2980(2) 0.71838(10) 0.59248(9) 0.0239(4) Uani 1 1 d . . . . .
H18 H 0.370267 0.692777 0.610086 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1978(3) 0.69455(10) 0.55379(9) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.199518 0.652211 0.545134 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0940(2) 0.73270(10) 0.52742(8) 0.0244(4) Uani 1 1 d . . . . .
C21 C 0.0881(2) 0.79454(10) 0.54017(8) 0.0230(4) Uani 1 1 d . . . . .
H21 H 0.017356 0.820422 0.521994 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1882(2) 0.81790(10) 0.58013(8) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.184560 0.859892 0.589904 0.024 Uiso 1 1 calc R U . . .
C23 C -0.1230(3) 0.73935(13) 0.46812(12) 0.0437(7) Uani 1 1 d . . . . .
H23A H -0.179860 0.751262 0.498475 0.066 Uiso 1 1 calc R U . . .
H23B H -0.183129 0.714072 0.442443 0.066 Uiso 1 1 calc R U . . .
H23C H -0.091479 0.776123 0.449513 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4970(2) 0.84789(9) 0.63537(8) 0.0196(4) Uani 1 1 d . . . . .
C25 C 0.5657(2) 0.88320(9) 0.67683(8) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.633084 0.913485 0.667199 0.024 Uiso 1 1 calc R U . . .
C26 C 0.5318(3) 0.80559(11) 0.54342(9) 0.0288(5) Uani 1 1 d . . . . .
H26A H 0.543091 0.766798 0.563251 0.043 Uiso 1 1 calc R U . . .
H26B H 0.613973 0.811196 0.520864 0.043 Uiso 1 1 calc R U . . .
H26C H 0.440872 0.804929 0.520137 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6145(3) 0.90980(11) 0.56858(9) 0.0312(5) Uani 1 1 d . . . . .
H27A H 0.576418 0.945955 0.586266 0.047 Uiso 1 1 calc R U . . .
H27B H 0.607850 0.915946 0.529067 0.047 Uiso 1 1 calc R U . . .
H27C H 0.716436 0.903513 0.581663 0.047 Uiso 1 1 calc R U . . .
O1A O 0.27591(16) 0.46931(7) 0.70787(6) 0.0227(3) Uani 1 1 d . . . . .
O2A O 0.60368(17) 0.07708(7) 0.54928(6) 0.0273(3) Uani 1 1 d . . . . .
N1A N 0.22055(19) 0.48860(8) 0.79199(7) 0.0216(4) Uani 1 1 d . . . . .
N2A N 0.63032(19) 0.28883(8) 0.67757(7) 0.0201(3) Uani 1 1 d . . . . .
N3A N 0.5328(2) 0.34337(9) 0.60075(7) 0.0252(4) Uani 1 1 d . . . . .
C1A C 0.1752(2) 0.51678(10) 0.70586(9) 0.0235(4) Uani 1 1 d . . . . .
C2A C 0.1203(3) 0.54853(11) 0.66093(10) 0.0310(5) Uani 1 1 d . . . . .
H2A H 0.147676 0.539764 0.625332 0.037 Uiso 1 1 calc R U . . .
C3A C 0.0211(3) 0.59481(11) 0.67128(11) 0.0360(6) Uani 1 1 d . . . . .
H3A H -0.020717 0.618528 0.641809 0.043 Uiso 1 1 calc R U . . .
C4A C -0.0177(3) 0.60686(11) 0.72350(11) 0.0349(5) Uani 1 1 d . . . . .
H4A H -0.086387 0.638331 0.728651 0.042 Uiso 1 1 calc R U . . .
C5A C 0.0406(2) 0.57442(10) 0.76875(10) 0.0292(5) Uani 1 1 d . . . . .
H5A H 0.014334 0.583003 0.804518 0.035 Uiso 1 1 calc R U . . .
C6A C 0.1393(2) 0.52887(10) 0.75824(9) 0.0228(4) Uani 1 1 d . . . . .
C7A C 0.3042(2) 0.45354(9) 0.76119(8) 0.0196(4) Uani 1 1 d . . . . .
C8A C 0.2204(3) 0.48858(11) 0.85092(9) 0.0287(5) Uani 1 1 d . . . . .
H8G H 0.282606 0.455378 0.865929 0.043 Uiso 1 1 calc R U . . .
H8H H 0.120906 0.482509 0.861358 0.043 Uiso 1 1 calc R U . . .
H8I H 0.257617 0.527846 0.865238 0.043 Uiso 1 1 calc R U . . .
C9A C 0.4025(2) 0.40888(9) 0.77879(8) 0.0205(4) Uani 1 1 d . . . . .
H9A H 0.417333 0.402850 0.816990 0.025 Uiso 1 1 calc R U . . .
C10A C 0.4834(2) 0.37111(9) 0.74535(8) 0.0181(4) Uani 1 1 d . . . . .
C11A C 0.5789(2) 0.32318(9) 0.76919(8) 0.0185(4) Uani 1 1 d . . . . .
C12A C 0.5997(2) 0.31381(10) 0.82579(9) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.551522 0.339861 0.849529 0.027 Uiso 1 1 calc R U . . .
C13A C 0.6883(2) 0.26780(10) 0.84763(9) 0.0248(4) Uani 1 1 d . . . . .
H13A H 0.697869 0.261347 0.885861 0.030 Uiso 1 1 calc R U . . .
C14A C 0.7636(2) 0.23080(10) 0.81318(9) 0.0237(4) Uani 1 1 d . . . . .
H14A H 0.827064 0.199907 0.828176 0.028 Uiso 1 1 calc R U . . .
C15A C 0.7468(2) 0.23865(10) 0.75752(9) 0.0222(4) Uani 1 1 d . . . . .
H15A H 0.798902 0.213318 0.734422 0.027 Uiso 1 1 calc R U . . .
C16A C 0.6529(2) 0.28390(9) 0.73497(8) 0.0186(4) Uani 1 1 d . . . . .
C17A C 0.6342(2) 0.23284(9) 0.64532(8) 0.0194(4) Uani 1 1 d . . . . .
C18A C 0.7612(2) 0.20770(10) 0.62858(9) 0.0224(4) Uani 1 1 d . . . . .
H18A H 0.852102 0.226304 0.639168 0.027 Uiso 1 1 calc R U . . .
C19A C 0.7567(2) 0.15516(10) 0.59621(9) 0.0222(4) Uani 1 1 d . . . . .
H19A H 0.843985 0.138054 0.584672 0.027 Uiso 1 1 calc R U . . .
C20A C 0.6227(2) 0.12800(9) 0.58096(8) 0.0204(4) Uani 1 1 d . . . . .
C21A C 0.4947(2) 0.15328(10) 0.59791(8) 0.0222(4) Uani 1 1 d . . . . .
H21A H 0.403492 0.134738 0.587670 0.027 Uiso 1 1 calc R U . . .
C22A C 0.5013(2) 0.20539(10) 0.62965(8) 0.0207(4) Uani 1 1 d . . . . .
H22A H 0.414011 0.222767 0.640956 0.025 Uiso 1 1 calc R U . . .
C23A C 0.7265(3) 0.05504(11) 0.52286(10) 0.0302(5) Uani 1 1 d . . . . .
H23D H 0.766418 0.088242 0.501774 0.045 Uiso 1 1 calc R U . . .
H23E H 0.696087 0.021275 0.498423 0.045 Uiso 1 1 calc R U . . .
H23F H 0.801051 0.040521 0.550286 0.045 Uiso 1 1 calc R U . . .
C24A C 0.5493(2) 0.33720(9) 0.65566(8) 0.0199(4) Uani 1 1 d . . . . .
C25A C 0.4812(2) 0.37766(9) 0.68901(8) 0.0199(4) Uani 1 1 d . . . . .
H25A H 0.430408 0.411537 0.672583 0.024 Uiso 1 1 calc R U . . .
C26A C 0.6456(3) 0.32788(11) 0.56456(10) 0.0317(5) Uani 1 1 d . . . . .
H26D H 0.738777 0.322781 0.585977 0.048 Uiso 1 1 calc R U . . .
H26E H 0.654044 0.360814 0.537985 0.048 Uiso 1 1 calc R U . . .
H26F H 0.619853 0.289640 0.545422 0.048 Uiso 1 1 calc R U . . .
C27A C 0.4135(3) 0.38139(11) 0.57629(9) 0.0285(5) Uani 1 1 d . . . . .
H27D H 0.327607 0.376525 0.597047 0.043 Uiso 1 1 calc R U . . .
H27E H 0.389908 0.368576 0.538549 0.043 Uiso 1 1 calc R U . . .
H27F H 0.443559 0.424417 0.576993 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.38169(6) 0.59270(3) 0.94819(2) 0.02971(13) Uani 1 1 d . . . . .
Cl2 Cl 0.4930(3) 0.89705(10) 0.91221(8) 0.0600(5) Uani 0.4 1 d . . P . .
I3 I 0.38534(15) 0.54686(5) 0.54100(6) 0.0600(3) Uani 0.2 1 d . . P A 2
Cl3 Cl 0.4056(7) 0.3438(3) 0.4274(3) 0.0751(18) Uani 0.2 1 d . . P B 3
I2 I 0.34252(19) 0.36108(6) 0.43271(5) 0.0407(3) Uani 0.15 1 d . . P C 4
I4 I 0.4405(12) 0.5353(5) 0.5203(4) 0.147(5) Uani 0.05 1 d . . P D 5
N4 N 0.1333(5) 0.49312(17) 0.52471(18) 0.0611(11) Uani 0.65 1 d D . P E -1
C28 C 0.1397(5) 0.45071(16) 0.49656(16) 0.0407(9) Uani 0.65 1 d D . P E -1
C29 C 0.1308(5) 0.40018(16) 0.45744(14) 0.0393(9) Uani 0.65 1 d D . P E -1
H29A H 0.084758 0.364803 0.473528 0.059 Uiso 0.65 1 calc R U P E -1
H29B H 0.228991 0.389035 0.448218 0.059 Uiso 0.65 1 calc R U P E -1
H29C H 0.072859 0.412872 0.424397 0.059 Uiso 0.65 1 calc R U P E -1
O5 O 0.4950(2) 0.45086(9) 0.93262(8) 0.0342(4) Uani 1 1 d . . . . .
H5O H 0.468(4) 0.4867(17) 0.9374(14) 0.051 Uiso 1 1 d . U . . .
H5P H 0.533(4) 0.4389(16) 0.9658(15) 0.051 Uiso 1 1 d . 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
C7 O1 C1 107.38(16) . . ?
C20 O2 C23 117.16(19) . . ?
C7 N1 C6 108.75(17) . . ?
C7 N1 C8 125.93(18) . . ?
C6 N1 C8 125.28(18) . . ?
C24 N2 C16 120.08(17) . . ?
C24 N2 C17 121.14(16) . . ?
C16 N2 C17 117.80(16) . . ?
C24 N3 C26 123.48(18) . . ?
C24 N3 C27 117.34(18) . . ?
C26 N3 C27 115.03(18) . . ?
C2 C1 C6 124.2(2) . . ?
C2 C1 O1 127.2(2) . . ?
C6 C1 O1 108.52(18) . . ?
C1 C2 C3 115.1(2) . . ?
C1 C2 H2 122.5 . . ?
C3 C2 H2 122.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 122.8(2) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 115.9(2) . . ?
C6 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 N1 132.8(2) . . ?
C1 C6 N1 106.31(18) . . ?
N1 C7 O1 109.03(17) . . ?
N1 C7 C9 127.57(19) . . ?
O1 C7 C9 123.39(18) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8D C8 H8E 109.5 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C7 C9 C10 126.21(19) . . ?
C7 C9 H9 116.9 . . ?
C10 C9 H9 116.9 . . ?
C25 C10 C9 123.92(19) . . ?
C25 C10 C11 116.27(18) . . ?
C9 C10 C11 119.78(18) . . ?
C12 C11 C16 118.06(19) . . ?
C12 C11 C10 122.36(19) . . ?
C16 C11 C10 119.58(18) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.03(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 N2 119.41(18) . . ?
C15 C16 C11 120.07(18) . . ?
N2 C16 C11 120.52(18) . . ?
C22 C17 C18 120.86(19) . . ?
C22 C17 N2 118.83(18) . . ?
C18 C17 N2 120.27(19) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
O2 C20 C21 123.5(2) . . ?
O2 C20 C19 115.6(2) . . ?
C21 C20 C19 120.9(2) . . ?
C20 C21 C22 118.7(2) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C21 120.2(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 N3 119.17(18) . . ?
N2 C24 C25 119.58(18) . . ?
N3 C24 C25 121.23(19) . . ?
C10 C25 C24 123.62(19) . . ?
C10 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7A O1A C1A 107.58(16) . . ?
C20A O2A C23A 117.57(17) . . ?
C7A N1A C6A 109.02(17) . . ?
C7A N1A C8A 126.98(18) . . ?
C6A N1A C8A 123.87(18) . . ?
C24A N2A C16A 118.88(17) . . ?
C24A N2A C17A 117.59(17) . . ?
C16A N2A C17A 118.10(16) . . ?
C24A N3A C26A 123.63(19) . . ?
C24A N3A C27A 119.30(18) . . ?
C26A N3A C27A 115.21(18) . . ?
C2A C1A C6A 123.9(2) . . ?
C2A C1A O1A 127.7(2) . . ?
C6A C1A O1A 108.37(18) . . ?
C1A C2A C3A 115.2(2) . . ?
C1A C2A H2A 122.4 . . ?
C3A C2A H2A 122.4 . . ?
C4A C3A C2A 121.6(2) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C3A C4A C5A 122.3(2) . . ?
C3A C4A H4A 118.8 . . ?
C5A C4A H4A 118.8 . . ?
C6A C5A C4A 115.8(2) . . ?
C6A C5A H5A 122.1 . . ?
C4A C5A H5A 122.1 . . ?
C1A C6A C5A 121.2(2) . . ?
C1A C6A N1A 106.35(18) . . ?
C5A C6A N1A 132.4(2) . . ?
N1A C7A O1A 108.64(17) . . ?
N1A C7A C9A 127.62(19) . . ?
O1A C7A C9A 123.74(18) . . ?
N1A C8A H8G 109.5 . . ?
N1A C8A H8H 109.5 . . ?
H8G C8A H8H 109.5 . . ?
N1A C8A H8I 109.5 . . ?
H8G C8A H8I 109.5 . . ?
H8H C8A H8I 109.5 . . ?
C7A C9A C10A 126.23(19) . . ?
C7A C9A H9A 116.9 . . ?
C10A C9A H9A 116.9 . . ?
C25A C10A C9A 123.36(19) . . ?
C25A C10A C11A 115.92(18) . . ?
C9A C10A C11A 120.70(18) . . ?
C12A C11A C16A 117.78(19) . . ?
C12A C11A C10A 122.35(19) . . ?
C16A C11A C10A 119.87(18) . . ?
C13A C12A C11A 121.7(2) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C12A C13A C14A 119.5(2) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
C15A C14A C13A 120.6(2) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C14A C15A C16A 120.2(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 120.21(19) . . ?
C15A C16A N2A 119.31(18) . . ?
C11A C16A N2A 120.46(18) . . ?
C18A C17A C22A 119.53(19) . . ?
C18A C17A N2A 123.37(19) . . ?
C22A C17A N2A 117.07(18) . . ?
C17A C18A C19A 120.43(19) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A H18A 119.8 . . ?
C20A C19A C18A 119.43(19) . . ?
C20A C19A H19A 120.3 . . ?
C18A C19A H19A 120.3 . . ?
O2A C20A C21A 114.77(19) . . ?
O2A C20A C19A 125.08(19) . . ?
C21A C20A C19A 120.15(19) . . ?
C22A C21A C20A 119.58(19) . . ?
C22A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C21A C22A C17A 120.88(19) . . ?
C21A C22A H22A 119.6 . . ?
C17A C22A H22A 119.6 . . ?
O2A C23A H23D 109.5 . . ?
O2A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
O2A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N3A C24A N2A 118.88(18) . . ?
N3A C24A C25A 120.30(19) . . ?
N2A C24A C25A 120.78(18) . . ?
C24A C25A C10A 123.36(19) . . ?
C24A C25A H25A 118.3 . . ?
C10A C25A H25A 118.3 . . ?
N3A C26A H26D 109.5 . . ?
N3A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N3A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N3A C27A H27D 109.5 . . ?
N3A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N3A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N4 C28 C29 172.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H5O O5 H5P 104(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
O1 C7 1.365(2) . ?
O1 C1 1.387(2) . ?
O2 C20 1.372(3) . ?
O2 C23 1.430(3) . ?
N1 C7 1.357(3) . ?
N1 C6 1.392(3) . ?
N1 C8 1.460(3) . ?
N2 C24 1.377(3) . ?
N2 C16 1.408(3) . ?
N2 C17 1.455(3) . ?
N3 C24 1.383(3) . ?
N3 C26 1.444(3) . ?
N3 C27 1.480(3) . ?
C1 C2 1.373(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C7 C9 1.374(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 C25 1.392(3) . ?
C10 C11 1.459(3) . ?
C11 C12 1.407(3) . ?
C11 C16 1.409(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(3) . ?
C15 H15 0.9500 . ?
C17 C22 1.379(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1A C7A 1.364(2) . ?
O1A C1A 1.391(3) . ?
O2A C20A 1.363(3) . ?
O2A C23A 1.431(3) . ?
N1A C7A 1.358(3) . ?
N1A C6A 1.391(3) . ?
N1A C8A 1.452(3) . ?
N2A C24A 1.381(3) . ?
N2A C16A 1.418(3) . ?
N2A C17A 1.461(3) . ?
N3A C24A 1.357(3) . ?
N3A C26A 1.460(3) . ?
N3A C27A 1.471(3) . ?
C1A C2A 1.371(3) . ?
C1A C6A 1.382(3) . ?
C2A C3A 1.400(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.386(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.394(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.386(3) . ?
C5A H5A 0.9500 . ?
C7A C9A 1.379(3) . ?
C8A H8G 0.9800 . ?
C8A H8H 0.9800 . ?
C8A H8I 0.9800 . ?
C9A C10A 1.417(3) . ?
C9A H9A 0.9500 . ?
C10A C25A 1.394(3) . ?
C10A C11A 1.463(3) . ?
C11A C12A 1.408(3) . ?
C11A C16A 1.414(3) . ?
C12A C13A 1.379(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.395(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.401(3) . ?
C15A H15A 0.9500 . ?
C17A C18A 1.384(3) . ?
C17A C22A 1.392(3) . ?
C18A C19A 1.397(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.396(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.395(3) . ?
C21A C22A 1.380(3) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A C25A 1.389(3) . ?
C25A H25A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
I4 I4 2.179(16) 3_666 ?
N4 C28 1.1617(10) . ?
C28 C29 1.4640(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O5 H5O 0.83(4) . ?
O5 H5P 0.90(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5O Cl1 0.83(4) 2.47(4) 3.303(2) 178(3) . yes
O5 H5P Cl1 0.90(4) 2.31(4) 3.213(2) 177(3) 3_667 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 O1 C1 C2 178.2(2) . . . . ?
C7 O1 C1 C6 -0.3(2) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
O1 C1 C2 C3 -178.9(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 N1 178.7(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C5 178.73(19) . . . . ?
C2 C1 C6 N1 -178.5(2) . . . . ?
O1 C1 C6 N1 0.0(2) . . . . ?
C7 N1 C6 C5 -178.2(2) . . . . ?
C8 N1 C6 C5 -0.4(4) . . . . ?
C7 N1 C6 C1 0.3(2) . . . . ?
C8 N1 C6 C1 178.20(19) . . . . ?
C6 N1 C7 O1 -0.5(2) . . . . ?
C8 N1 C7 O1 -178.34(18) . . . . ?
C6 N1 C7 C9 178.7(2) . . . . ?
C8 N1 C7 C9 0.8(3) . . . . ?
C1 O1 C7 N1 0.4(2) . . . . ?
C1 O1 C7 C9 -178.72(19) . . . . ?
N1 C7 C9 C10 -179.3(2) . . . . ?
O1 C7 C9 C10 -0.3(3) . . . . ?
C7 C9 C10 C25 1.5(3) . . . . ?
C7 C9 C10 C11 179.46(19) . . . . ?
C25 C10 C11 C12 174.32(19) . . . . ?
C9 C10 C11 C12 -3.8(3) . . . . ?
C25 C10 C11 C16 -5.6(3) . . . . ?
C9 C10 C11 C16 176.26(18) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C11 C12 C13 C14 -2.9(3) . . . . ?
C12 C13 C14 C15 2.5(3) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 N2 175.73(18) . . . . ?
C14 C15 C16 C11 -5.2(3) . . . . ?
C24 N2 C16 C15 -179.06(18) . . . . ?
C17 N2 C16 C15 12.1(3) . . . . ?
C24 N2 C16 C11 1.8(3) . . . . ?
C17 N2 C16 C11 -166.96(18) . . . . ?
C12 C11 C16 C15 4.7(3) . . . . ?
C10 C11 C16 C15 -175.38(18) . . . . ?
C12 C11 C16 N2 -176.22(18) . . . . ?
C10 C11 C16 N2 3.7(3) . . . . ?
C24 N2 C17 C22 -68.2(3) . . . . ?
C16 N2 C17 C22 100.5(2) . . . . ?
C24 N2 C17 C18 114.0(2) . . . . ?
C16 N2 C17 C18 -77.4(2) . . . . ?
C22 C17 C18 C19 -0.2(3) . . . . ?
N2 C17 C18 C19 177.64(19) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C23 O2 C20 C21 -12.7(3) . . . . ?
C23 O2 C20 C19 168.1(2) . . . . ?
C18 C19 C20 O2 178.1(2) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
O2 C20 C21 C22 -179.36(19) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
N2 C17 C22 C21 -178.96(18) . . . . ?
C20 C21 C22 C17 1.3(3) . . . . ?
C16 N2 C24 N3 176.31(18) . . . . ?
C17 N2 C24 N3 -15.3(3) . . . . ?
C16 N2 C24 C25 -5.3(3) . . . . ?
C17 N2 C24 C25 163.13(18) . . . . ?
C26 N3 C24 N2 -37.3(3) . . . . ?
C27 N3 C24 N2 166.81(19) . . . . ?
C26 N3 C24 C25 144.3(2) . . . . ?
C27 N3 C24 C25 -11.6(3) . . . . ?
C9 C10 C25 C24 -179.7(2) . . . . ?
C11 C10 C25 C24 2.3(3) . . . . ?
N2 C24 C25 C10 3.2(3) . . . . ?
N3 C24 C25 C10 -178.43(19) . . . . ?
C7A O1A C1A C2A 177.0(2) . . . . ?
C7A O1A C1A C6A -1.5(2) . . . . ?
C6A C1A C2A C3A -0.9(3) . . . . ?
O1A C1A C2A C3A -179.2(2) . . . . ?
C1A C2A C3A C4A -0.1(4) . . . . ?
C2A C3A C4A C5A 0.8(4) . . . . ?
C3A C4A C5A C6A -0.5(4) . . . . ?
C2A C1A C6A C5A 1.3(3) . . . . ?
O1A C1A C6A C5A 179.86(19) . . . . ?
C2A C1A C6A N1A -178.0(2) . . . . ?
O1A C1A C6A N1A 0.6(2) . . . . ?
C4A C5A C6A C1A -0.5(3) . . . . ?
C4A C5A C6A N1A 178.5(2) . . . . ?
C7A N1A C6A C1A 0.6(2) . . . . ?
C8A N1A C6A C1A 176.58(19) . . . . ?
C7A N1A C6A C5A -178.6(2) . . . . ?
C8A N1A C6A C5A -2.6(4) . . . . ?
C6A N1A C7A O1A -1.5(2) . . . . ?
C8A N1A C7A O1A -177.38(19) . . . . ?
C6A N1A C7A C9A 178.6(2) . . . . ?
C8A N1A C7A C9A 2.8(3) . . . . ?
C1A O1A C7A N1A 1.9(2) . . . . ?
C1A O1A C7A C9A -178.29(19) . . . . ?
N1A C7A C9A C10A 176.9(2) . . . . ?
O1A C7A C9A C10A -2.9(3) . . . . ?
C7A C9A C10A C25A 4.9(3) . . . . ?
C7A C9A C10A C11A -176.86(19) . . . . ?
C25A C10A C11A C12A 175.80(19) . . . . ?
C9A C10A C11A C12A -2.6(3) . . . . ?
C25A C10A C11A C16A -4.9(3) . . . . ?
C9A C10A C11A C16A 176.71(18) . . . . ?
C16A C11A C12A C13A -0.4(3) . . . . ?
C10A C11A C12A C13A 178.93(19) . . . . ?
C11A C12A C13A C14A 2.3(3) . . . . ?
C12A C13A C14A C15A -2.0(3) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C14A C15A C16A C11A 2.2(3) . . . . ?
C14A C15A C16A N2A -176.20(18) . . . . ?
C12A C11A C16A C15A -1.9(3) . . . . ?
C10A C11A C16A C15A 178.77(18) . . . . ?
C12A C11A C16A N2A 176.54(18) . . . . ?
C10A C11A C16A N2A -2.8(3) . . . . ?
C24A N2A C16A C15A -173.67(18) . . . . ?
C17A N2A C16A C15A 32.9(3) . . . . ?
C24A N2A C16A C11A 7.9(3) . . . . ?
C17A N2A C16A C11A -145.48(19) . . . . ?
C24A N2A C17A C18A 120.7(2) . . . . ?
C16A N2A C17A C18A -85.6(2) . . . . ?
C24A N2A C17A C22A -57.1(2) . . . . ?
C16A N2A C17A C22A 96.6(2) . . . . ?
C22A C17A C18A C19A 0.0(3) . . . . ?
N2A C17A C18A C19A -177.80(19) . . . . ?
C17A C18A C19A C20A -0.2(3) . . . . ?
C23A O2A C20A C21A 169.47(19) . . . . ?
C23A O2A C20A C19A -10.0(3) . . . . ?
C18A C19A C20A O2A 179.51(19) . . . . ?
C18A C19A C20A C21A 0.1(3) . . . . ?
O2A C20A C21A C22A -179.24(18) . . . . ?
C19A C20A C21A C22A 0.2(3) . . . . ?
C20A C21A C22A C17A -0.5(3) . . . . ?
C18A C17A C22A C21A 0.4(3) . . . . ?
N2A C17A C22A C21A 178.27(18) . . . . ?
C26A N3A C24A N2A -35.2(3) . . . . ?
C27A N3A C24A N2A 161.07(19) . . . . ?
C26A N3A C24A C25A 147.2(2) . . . . ?
C27A N3A C24A C25A -16.6(3) . . . . ?
C16A N2A C24A N3A 177.27(18) . . . . ?
C17A N2A C24A N3A -29.2(3) . . . . ?
C16A N2A C24A C25A -5.1(3) . . . . ?
C17A N2A C24A C25A 148.40(19) . . . . ?
N3A C24A C25A C10A 174.51(19) . . . . ?
N2A C24A C25A C10A -3.1(3) . . . . ?
C9A C10A C25A C24A -173.7(2) . . . . ?
C11A C10A C25A C24A 7.9(3) . . . . ?
