#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:38:01 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305292 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135592.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_7135592
loop_
_publ_author_name
'Mboyi, Clève D'
'Sabbadin, Henri'
'Penouilh, Marie-José'
'Bonnin, Quentin'
'Amardeil, Régine'
'Cattey, Hélène'
'Fournier, Sophie'
'Devillers, Charles H.'
'Roger, Julien'
'Hierso, Jean-Cyrille'
_publ_section_title
;
 Small cavitand macrocycles from direct C-C coupling of s-aryl
 tetrazine units.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6987
_journal_page_last               6991
_journal_paper_doi               10.1039/d6cc00124f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C56 H32 N16, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H36 Cl4 N16'
_chemical_formula_weight         1098.83
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2025-11-07 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.219(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5323(12)
_cell_length_b                   26.102(3)
_cell_length_c                   15.6284(15)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    115
_cell_measurement_theta_max      22.188
_cell_measurement_theta_min      2.692
_cell_volume                     5014.6(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74552
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         2.445
_diffrn_source                   'X-ray tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9534.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of dichloromethane and pentane  by slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0749
_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)+20.8087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6248
_reflns_number_total             8869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00124f2.cif
_cod_data_source_block           Compound_8a
_cod_depositor_comments
'Adding full bibliography for 7135589--7135593.cif.'
_cod_original_cell_volume        5014.6(8)
_cod_database_code               7135592
_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_max   0.971
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C58-Cl3A \\sim C58-Cl3
 with sigma of 0.02
3. Others
 Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(H58A)=Sof(H58B)=FVAR(1)
 Fixed Sof: Cl3A(0.11) Cl3(0.89)
4.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C58(H58C,H58D), C57(H57A,H57B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53),
  C54(H54)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
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 0.5037(3) 0.77323(16) 0.5388(3) 0.0129(9) Uani 1 1 d . . . . .
N1 N 0.3863(3) 0.72432(14) 0.2722(2) 0.0182(8) Uani 1 1 d . . . . .
C2 C 0.4815(3) 0.82580(16) 0.5041(3) 0.0146(9) Uani 1 1 d . . . . .
N2 N 0.2805(3) 0.72018(14) 0.2369(2) 0.0179(8) Uani 1 1 d . . . . .
C3 C 0.4169(3) 0.85760(16) 0.5459(3) 0.0168(10) Uani 1 1 d . . . . .
H3 H 0.386354 0.844311 0.592345 0.020 Uiso 1 1 calc R U . . .
N3 N 0.3655(3) 0.81445(13) 0.2838(2) 0.0142(8) Uani 1 1 d . . . . .
C4 C 0.3974(4) 0.90811(18) 0.5202(3) 0.0217(10) Uani 1 1 d . . . . .
H4 H 0.353279 0.929160 0.548720 0.026 Uiso 1 1 calc R U . . .
N4 N 0.2617(3) 0.81074(13) 0.2458(2) 0.0155(8) Uani 1 1 d . . . . .
C5 C 0.4424(4) 0.92799(18) 0.4525(3) 0.0229(11) Uani 1 1 d . . . . .
H5 H 0.429846 0.962683 0.435080 0.027 Uiso 1 1 calc R U . . .
N5 N 0.1966(3) 0.75758(14) 0.4461(2) 0.0208(9) Uani 1 1 d . . . . .
C6 C 0.5059(4) 0.89663(17) 0.4107(3) 0.0183(10) Uani 1 1 d . . . . .
H6 H 0.536822 0.910314 0.364750 0.022 Uiso 1 1 calc R U . . .
N6 N 0.2116(3) 0.70966(14) 0.4751(2) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.5252(3) 0.84533(16) 0.4349(3) 0.0142(9) Uani 1 1 d . . . . .
N7 N 0.0343(3) 0.73232(14) 0.3485(2) 0.0177(8) Uani 1 1 d . . . . .
C8 C 0.5922(3) 0.81378(16) 0.3841(3) 0.0139(9) Uani 1 1 d . . . . .
N8 N 0.0527(3) 0.68365(13) 0.3747(2) 0.0159(8) Uani 1 1 d . . . . .
C9 C 0.7032(4) 0.82149(17) 0.3984(3) 0.0181(10) Uani 1 1 d . . . . .
H9 H 0.735485 0.846683 0.439239 0.022 Uiso 1 1 calc R U . . .
N9 N 0.3900(3) 0.60218(13) 0.2504(2) 0.0146(8) Uani 1 1 d . . . . .
C10 C 0.7683(4) 0.79283(18) 0.3538(3) 0.0221(11) Uani 1 1 d . . . . .
H10 H 0.844437 0.798960 0.363907 0.026 Uiso 1 1 calc R U . . .
N10 N 0.4942(3) 0.60838(13) 0.2862(2) 0.0145(8) Uani 1 1 d . . . . .
C11 C 0.7235(4) 0.75563(17) 0.2952(3) 0.0196(10) Uani 1 1 d . . . . .
H11 H 0.768297 0.735637 0.265569 0.024 Uiso 1 1 calc R U . . .
N11 N 0.3400(3) 0.63110(13) 0.3806(2) 0.0153(8) Uani 1 1 d . . . . .
C12 C 0.6117(3) 0.74785(17) 0.2801(3) 0.0168(10) Uani 1 1 d . . . . .
H12 H 0.580385 0.721984 0.240307 0.020 Uiso 1 1 calc R U . . .
N12 N 0.4447(3) 0.63707(14) 0.4170(2) 0.0155(8) Uani 1 1 d . . . . .
C13 C 0.5445(3) 0.77724(16) 0.3223(3) 0.0133(9) Uani 1 1 d . . . . .
N13 N 0.4442(3) 0.70438(14) 0.6066(2) 0.0147(8) Uani 1 1 d . . . . .
C14 C 0.4253(4) 0.77159(17) 0.2934(3) 0.0151(9) Uani 1 1 d . . . . .
N14 N 0.4303(3) 0.75287(13) 0.5815(2) 0.0155(8) Uani 1 1 d . . . . .
C15 C 0.2227(3) 0.76362(16) 0.2224(3) 0.0153(9) Uani 1 1 d . . . . .
N15 N 0.6147(3) 0.70309(13) 0.5634(2) 0.0148(8) Uani 1 1 d . . . . .
C16 C 0.1076(3) 0.75890(16) 0.1774(3) 0.0140(9) Uani 1 1 d . . . . .
N16 N 0.6000(3) 0.75147(14) 0.5363(2) 0.0157(8) Uani 1 1 d . . . . .
C17 C 0.0799(4) 0.72103(18) 0.1141(3) 0.0206(10) Uani 1 1 d . . . . .
H17 H 0.134475 0.698328 0.102225 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0254(4) 0.71600(18) 0.0685(3) 0.0228(11) Uani 1 1 d . . . . .
H18 H -0.042814 0.689968 0.025554 0.027 Uiso 1 1 calc R U . . .
C19 C -0.1060(4) 0.74883(18) 0.0851(3) 0.0219(10) Uani 1 1 d . . . . .
H19 H -0.178302 0.745634 0.053040 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0806(4) 0.78627(17) 0.1485(3) 0.0186(10) Uani 1 1 d . . . . .
H20 H -0.136200 0.808458 0.160045 0.022 Uiso 1 1 calc R U . . .
C21 C 0.0254(3) 0.79199(16) 0.1959(3) 0.0145(9) Uani 1 1 d . . . . .
C22 C 0.0485(3) 0.83217(16) 0.2642(3) 0.0151(9) Uani 1 1 d . . . . .
C23 C 0.0322(3) 0.88340(17) 0.2404(3) 0.0178(10) Uani 1 1 d . . . . .
H23 H -0.002345 0.891684 0.182426 0.021 Uiso 1 1 calc R U . . .
C24 C 0.0653(4) 0.92258(18) 0.2995(3) 0.0223(11) Uani 1 1 d . . . . .
H24 H 0.055040 0.957304 0.281524 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1131(4) 0.91095(17) 0.3844(3) 0.0228(11) Uani 1 1 d . . . . .
H25 H 0.136843 0.937734 0.424828 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1266(4) 0.86038(16) 0.4109(3) 0.0184(10) Uani 1 1 d . . . . .
H26 H 0.159191 0.852661 0.469603 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0928(3) 0.82076(16) 0.3525(3) 0.0144(9) Uani 1 1 d . . . . .
C28 C 0.1092(3) 0.76715(16) 0.3834(3) 0.0141(9) Uani 1 1 d . . . . .
C29 C 0.1413(3) 0.67409(16) 0.4359(3) 0.0147(9) Uani 1 1 d . . . . .
C30 C 0.1577(3) 0.62105(16) 0.4686(3) 0.0146(9) Uani 1 1 d . . . . .
C31 C 0.1813(3) 0.61358(17) 0.5577(3) 0.0180(10) Uani 1 1 d . . . . .
H31 H 0.191176 0.642429 0.595510 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1907(4) 0.56457(17) 0.5931(3) 0.0203(10) Uani 1 1 d . . . . .
H32 H 0.206317 0.559906 0.654540 0.024 Uiso 1 1 calc R U . . .
C33 C 0.1771(4) 0.52283(18) 0.5382(3) 0.0238(11) Uani 1 1 d . . . . .
H33 H 0.182432 0.489161 0.561717 0.029 Uiso 1 1 calc R U . . .
C34 C 0.1556(4) 0.52992(18) 0.4481(3) 0.0209(10) Uani 1 1 d . . . . .
H34 H 0.146611 0.500872 0.410799 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1471(3) 0.57876(16) 0.4120(3) 0.0140(9) Uani 1 1 d . . . . .
C36 C 0.1247(3) 0.58259(15) 0.3142(3) 0.0142(9) Uani 1 1 d . . . . .
C37 C 0.0211(4) 0.56756(16) 0.2702(3) 0.0178(10) Uani 1 1 d . . . . .
H37 H -0.031762 0.557902 0.303219 0.021 Uiso 1 1 calc R U . . .
C38 C -0.0063(4) 0.56638(17) 0.1804(3) 0.0201(10) Uani 1 1 d . . . . .
H38 H -0.077096 0.555843 0.152495 0.024 Uiso 1 1 calc R U . . .
C39 C 0.0696(4) 0.58059(17) 0.1308(3) 0.0193(10) Uani 1 1 d . . . . .
H39 H 0.050994 0.580403 0.068866 0.023 Uiso 1 1 calc R U . . .
C40 C 0.1722(4) 0.59497(17) 0.1729(3) 0.0181(10) Uani 1 1 d . . . . .
H40 H 0.224566 0.604403 0.139138 0.022 Uiso 1 1 calc R U . . .
C41 C 0.2014(3) 0.59604(16) 0.2637(3) 0.0138(9) Uani 1 1 d . . . . .
C42 C 0.3155(3) 0.60935(15) 0.3018(3) 0.0132(9) Uani 1 1 d . . . . .
C43 C 0.5186(3) 0.62121(15) 0.3705(3) 0.0128(9) Uani 1 1 d . . . . .
C44 C 0.6346(4) 0.62031(16) 0.4135(3) 0.0159(9) Uani 1 1 d . . . . .
C45 C 0.7122(4) 0.63178(16) 0.3621(3) 0.0180(10) Uani 1 1 d . . . . .
H45 H 0.688303 0.640308 0.302328 0.022 Uiso 1 1 calc R U . . .
C46 C 0.8219(4) 0.63086(17) 0.3968(3) 0.0200(10) Uani 1 1 d . . . . .
H46 H 0.873241 0.638291 0.361116 0.024 Uiso 1 1 calc R U . . .
C47 C 0.8566(4) 0.61904(17) 0.4839(3) 0.0214(10) Uani 1 1 d . . . . .
H47 H 0.932170 0.618955 0.508407 0.026 Uiso 1 1 calc R U . . .
C48 C 0.7815(4) 0.60723(17) 0.5361(3) 0.0200(10) Uani 1 1 d . . . . .
H48 H 0.806477 0.598421 0.595634 0.024 Uiso 1 1 calc R U . . .
C49 C 0.6699(3) 0.60820(16) 0.5019(3) 0.0142(9) Uani 1 1 d . . . . .
C50 C 0.5961(3) 0.59075(16) 0.5605(3) 0.0141(9) Uani 1 1 d . . . . .
C51 C 0.5901(4) 0.53792(16) 0.5737(3) 0.0190(10) Uani 1 1 d . . . . .
H51 H 0.630148 0.515317 0.544193 0.023 Uiso 1 1 calc R U . . .
C52 C 0.5273(4) 0.51818(18) 0.6288(3) 0.0240(11) Uani 1 1 d . . . . .
H52 H 0.523777 0.482148 0.636343 0.029 Uiso 1 1 calc R U . . .
C53 C 0.4691(4) 0.55025(17) 0.6733(3) 0.0214(10) Uani 1 1 d . . . . .
H53 H 0.426870 0.536453 0.712159 0.026 Uiso 1 1 calc R U . . .
C54 C 0.4730(4) 0.60250(17) 0.6608(3) 0.0186(10) Uani 1 1 d . . . . .
H54 H 0.432622 0.624586 0.690868 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5355(3) 0.62348(16) 0.6044(3) 0.0148(9) Uani 1 1 d . . . . .
C56 C 0.5310(3) 0.67930(16) 0.5888(3) 0.0134(9) Uani 1 1 d . . . . .
Cl4 Cl 0.78553(13) 0.53248(6) 0.96861(9) 0.0429(4) Uani 1 1 d . . . . .
C58 C 0.8400(5) 0.5504(2) 0.8779(4) 0.0411(14) Uani 1 1 d D . . . .
H58A H 0.867369 0.586028 0.885855 0.049 Uiso 0.90(9) 1 calc R U P A 1
H58B H 0.902280 0.527862 0.873807 0.049 Uiso 0.90(9) 1 calc R U P A 1
H58C H 0.870867 0.519065 0.856697 0.049 Uiso 0.10(9) 1 calc R U P A 2
H58D H 0.901988 0.573541 0.899622 0.049 Uiso 0.10(9) 1 calc R U P A 2
Cl1 Cl 0.74807(11) 0.63651(5) 0.14019(8) 0.0299(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72104(10) 0.53014(5) 0.19413(9) 0.0323(3) Uani 1 1 d . . . . .
C57 C 0.6567(4) 0.58508(19) 0.1404(3) 0.0269(12) Uani 1 1 d . . . . .
H57A H 0.623918 0.576020 0.079402 0.032 Uiso 1 1 calc R U . . .
H57B H 0.597247 0.596045 0.169731 0.032 Uiso 1 1 calc R U . . .
Cl3A Cl 0.7602(16) 0.5805(8) 0.7857(11) 0.077(6) Uiso 0.11 1 d D . P B 2
Cl3 Cl 0.74381(17) 0.54639(8) 0.78164(11) 0.0555(5) Uani 0.89 1 d D . P B 1
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'
Cl Cl 0.1484 0.1585 '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'
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
N14 C1 C2 116.7(4) . . ?
N16 C1 C2 119.2(4) . . ?
N16 C1 N14 123.6(4) . . ?
N2 N1 C14 117.4(4) . . ?
C3 C2 C1 117.4(4) . . ?
C7 C2 C1 123.1(4) . . ?
C7 C2 C3 119.4(4) . . ?
N1 N2 C15 117.4(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
N4 N3 C14 118.0(4) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
N3 N4 C15 117.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
N6 N5 C28 117.6(4) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
N5 N6 C29 117.3(4) . . ?
C2 C7 C8 123.3(4) . . ?
C6 C7 C2 118.9(4) . . ?
C6 C7 C8 117.8(4) . . ?
N8 N7 C28 116.9(4) . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C13 119.4(4) . . ?
C13 C8 C7 121.8(4) . . ?
C29 N8 N7 117.6(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
N10 N9 C42 117.9(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
N9 N10 C43 117.5(3) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
N12 N11 C42 118.2(4) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
N11 N12 C43 117.1(4) . . ?
C8 C13 C14 123.1(4) . . ?
C12 C13 C8 118.8(4) . . ?
C12 C13 C14 117.8(4) . . ?
N14 N13 C56 118.0(3) . . ?
N1 C14 C13 117.6(4) . . ?
N3 C14 N1 124.8(4) . . ?
N3 C14 C13 117.4(4) . . ?
N13 N14 C1 117.4(3) . . ?
N2 C15 N4 124.8(4) . . ?
N2 C15 C16 117.0(4) . . ?
N4 C15 C16 118.2(4) . . ?
N16 N15 C56 117.6(4) . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 C21 119.2(4) . . ?
C21 C16 C15 122.1(4) . . ?
N15 N16 C1 117.5(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C22 122.0(4) . . ?
C20 C21 C16 118.7(4) . . ?
C20 C21 C22 119.3(4) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 C27 118.1(4) . . ?
C27 C22 C21 122.5(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C28 121.3(4) . . ?
C26 C27 C22 119.7(4) . . ?
C26 C27 C28 118.9(4) . . ?
N5 C28 C27 117.1(4) . . ?
N7 C28 N5 125.2(4) . . ?
N7 C28 C27 117.7(4) . . ?
N6 C29 C30 117.1(4) . . ?
N8 C29 N6 125.1(4) . . ?
N8 C29 C30 117.5(4) . . ?
C31 C30 C29 118.0(4) . . ?
C31 C30 C35 120.0(4) . . ?
C35 C30 C29 121.9(4) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 C36 124.4(4) . . ?
C34 C35 C30 118.3(4) . . ?
C34 C35 C36 117.3(4) . . ?
C37 C36 C35 116.9(4) . . ?
C37 C36 C41 117.7(4) . . ?
C41 C36 C35 125.2(4) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(4) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.7(4) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C42 123.2(4) . . ?
C40 C41 C36 119.7(4) . . ?
C40 C41 C42 117.0(4) . . ?
N9 C42 C41 116.9(4) . . ?
N11 C42 N9 122.8(4) . . ?
N11 C42 C41 120.1(4) . . ?
N10 C43 N12 124.0(4) . . ?
N10 C43 C44 117.4(4) . . ?
N12 C43 C44 118.6(4) . . ?
C45 C44 C43 117.7(4) . . ?
C49 C44 C43 123.1(4) . . ?
C49 C44 C45 119.3(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(4) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C50 123.9(4) . . ?
C48 C49 C44 118.9(4) . . ?
C48 C49 C50 116.9(4) . . ?
C51 C50 C49 116.6(4) . . ?
C51 C50 C55 118.5(4) . . ?
C55 C50 C49 124.8(4) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(4) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C56 121.7(4) . . ?
C54 C55 C50 119.4(4) . . ?
C54 C55 C56 118.8(4) . . ?
N13 C56 N15 123.1(4) . . ?
N13 C56 C55 117.0(4) . . ?
N15 C56 C55 119.8(4) . . ?
Cl4 C58 H58A 109.3 . . ?
Cl4 C58 H58B 109.3 . . ?
Cl4 C58 H58C 106.8 . . ?
Cl4 C58 H58D 106.8 . . ?
Cl4 C58 Cl3A 122.0(8) . . ?
H58A C58 H58B 107.9 . . ?
H58C C58 H58D 106.7 . . ?
Cl3A C58 H58C 106.8 . . ?
Cl3A C58 H58D 106.8 . . ?
Cl3 C58 Cl4 111.7(3) . . ?
Cl3 C58 H58A 109.3 . . ?
Cl3 C58 H58B 109.3 . . ?
Cl1 C57 Cl2 112.3(2) . . ?
Cl1 C57 H57A 109.1 . . ?
Cl1 C57 H57B 109.1 . . ?
Cl2 C57 H57A 109.1 . . ?
Cl2 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
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
C1 C2 1.482(6) . ?
C1 N14 1.346(5) . ?
C1 N16 1.341(5) . ?
N1 N2 1.338(5) . ?
N1 C14 1.345(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.400(6) . ?
N2 C15 1.340(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
N3 N4 1.324(5) . ?
N3 C14 1.339(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
N4 C15 1.347(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
N5 N6 1.331(5) . ?
N5 C28 1.344(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(6) . ?
N6 C29 1.343(6) . ?
C7 C8 1.507(6) . ?
N7 N8 1.341(5) . ?
N7 C28 1.344(5) . ?
C8 C9 1.380(6) . ?
C8 C13 1.406(6) . ?
N8 C29 1.340(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
N9 N10 1.327(5) . ?
N9 C42 1.357(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(6) . ?
N10 C43 1.337(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
N11 N12 1.334(5) . ?
N11 C42 1.336(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(6) . ?
N12 C43 1.348(5) . ?
C13 C14 1.481(6) . ?
N13 N14 1.326(5) . ?
N13 C56 1.344(5) . ?
C15 C16 1.483(6) . ?
N15 N16 1.333(5) . ?
N15 C56 1.344(5) . ?
C16 C17 1.393(6) . ?
C16 C21 1.416(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C21 C22 1.484(6) . ?
C22 C23 1.392(6) . ?
C22 C27 1.415(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(6) . ?
C27 C28 1.482(6) . ?
C29 C30 1.476(6) . ?
C30 C31 1.380(6) . ?
C30 C35 1.405(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 C36 1.502(6) . ?
C36 C37 1.401(6) . ?
C36 C41 1.401(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(6) . ?
C41 C42 1.480(6) . ?
C43 C44 1.478(6) . ?
C44 C45 1.409(6) . ?
C44 C49 1.402(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(6) . ?
C49 C50 1.494(6) . ?
C50 C51 1.398(6) . ?
C50 C55 1.407(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.399(6) . ?
C55 C56 1.476(6) . ?
Cl4 C58 1.752(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 Cl3A 1.770(15) . ?
C58 Cl3 1.739(6) . ?
Cl1 C57 1.765(5) . ?
Cl2 C57 1.775(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
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 C2 C3 C4 176.5(4) . . . . ?
C1 C2 C7 C6 -175.5(4) . . . . ?
C1 C2 C7 C8 4.8(6) . . . . ?
N1 N2 C15 N4 -4.4(6) . . . . ?
N1 N2 C15 C16 175.7(3) . . . . ?
C2 C1 N14 N13 174.5(3) . . . . ?
C2 C1 N16 N15 -176.2(3) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C7 C8 C9 -105.6(5) . . . . ?
C2 C7 C8 C13 75.1(5) . . . . ?
N2 N1 C14 N3 1.9(6) . . . . ?
N2 N1 C14 C13 -172.6(3) . . . . ?
N2 C15 C16 C17 -34.2(6) . . . . ?
N2 C15 C16 C21 146.6(4) . . . . ?
C3 C2 C7 C6 1.8(6) . . . . ?
C3 C2 C7 C8 -177.9(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
N3 N4 C15 N2 1.9(6) . . . . ?
N3 N4 C15 C16 -178.2(3) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
N4 N3 C14 N1 -4.4(6) . . . . ?
N4 N3 C14 C13 170.0(3) . . . . ?
N4 C15 C16 C17 145.9(4) . . . . ?
N4 C15 C16 C21 -33.3(6) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C5 C6 C7 C8 178.2(4) . . . . ?
N5 N6 C29 N8 -5.5(6) . . . . ?
N5 N6 C29 C30 -179.6(4) . . . . ?
C6 C7 C8 C9 74.7(5) . . . . ?
C6 C7 C8 C13 -104.7(5) . . . . ?
N6 N5 C28 N7 1.2(6) . . . . ?
N6 N5 C28 C27 179.4(4) . . . . ?
N6 C29 C30 C31 43.5(6) . . . . ?
N6 C29 C30 C35 -138.2(4) . . . . ?
C7 C2 C3 C4 -0.9(6) . . . . ?
C7 C8 C9 C10 179.2(4) . . . . ?
C7 C8 C13 C12 -177.4(4) . . . . ?
C7 C8 C13 C14 8.4(6) . . . . ?
N7 N8 C29 N6 2.1(6) . . . . ?
N7 N8 C29 C30 176.2(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C8 C13 C14 N1 -147.3(4) . . . . ?
C8 C13 C14 N3 37.9(6) . . . . ?
N8 N7 C28 N5 -4.5(6) . . . . ?
N8 N7 C28 C27 177.4(4) . . . . ?
N8 C29 C30 C31 -131.0(4) . . . . ?
N8 C29 C30 C35 47.3(6) . . . . ?
C9 C8 C13 C12 3.2(6) . . . . ?
C9 C8 C13 C14 -170.9(4) . . . . ?
C9 C10 C11 C12 1.2(7) . . . . ?
N9 N10 C43 N12 -12.4(6) . . . . ?
N9 N10 C43 C44 170.8(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
N10 N9 C42 N11 12.6(6) . . . . ?
N10 N9 C42 C41 -172.7(4) . . . . ?
N10 C43 C44 C45 31.3(6) . . . . ?
N10 C43 C44 C49 -148.1(4) . . . . ?
C11 C12 C13 C8 -2.9(6) . . . . ?
C11 C12 C13 C14 171.5(4) . . . . ?
N11 N12 C43 N10 11.9(6) . . . . ?
N11 N12 C43 C44 -171.3(4) . . . . ?
C12 C13 C14 N1 38.5(6) . . . . ?
C12 C13 C14 N3 -136.3(4) . . . . ?
N12 N11 C42 N9 -13.1(6) . . . . ?
N12 N11 C42 C41 172.3(4) . . . . ?
N12 C43 C44 C45 -145.7(4) . . . . ?
N12 C43 C44 C49 34.9(6) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
C14 N1 N2 C15 2.4(6) . . . . ?
C14 N3 N4 C15 2.5(5) . . . . ?
N14 C1 C2 C3 25.7(6) . . . . ?
N14 C1 C2 C7 -157.0(4) . . . . ?
N14 C1 N16 N15 12.9(6) . . . . ?
N14 N13 C56 N15 13.8(6) . . . . ?
N14 N13 C56 C55 -170.4(4) . . . . ?
C15 C16 C17 C18 -178.1(4) . . . . ?
C15 C16 C21 C20 177.8(4) . . . . ?
C15 C16 C21 C22 -2.6(6) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C16 C21 C22 C23 118.0(5) . . . . ?
C16 C21 C22 C27 -58.2(6) . . . . ?
N16 C1 C2 C3 -145.9(4) . . . . ?
N16 C1 C2 C7 31.4(6) . . . . ?
N16 C1 N14 N13 -14.3(6) . . . . ?
N16 N15 C56 N13 -15.2(6) . . . . ?
N16 N15 C56 C55 169.1(4) . . . . ?
C17 C16 C21 C20 -1.4(6) . . . . ?
C17 C16 C21 C22 178.2(4) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C19 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C23 -62.4(6) . . . . ?
C20 C21 C22 C27 121.4(5) . . . . ?
C21 C16 C17 C18 1.2(7) . . . . ?
C21 C22 C23 C24 -171.8(4) . . . . ?
C21 C22 C27 C26 171.2(4) . . . . ?
C21 C22 C27 C28 -5.8(6) . . . . ?
C22 C23 C24 C25 -1.6(7) . . . . ?
C22 C27 C28 N5 145.0(4) . . . . ?
C22 C27 C28 N7 -36.7(6) . . . . ?
C23 C22 C27 C26 -5.1(6) . . . . ?
C23 C22 C27 C28 177.9(4) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C25 C26 C27 C22 2.7(7) . . . . ?
C25 C26 C27 C28 179.8(4) . . . . ?
C26 C27 C28 N5 -32.0(6) . . . . ?
C26 C27 C28 N7 146.3(4) . . . . ?
C27 C22 C23 C24 4.6(6) . . . . ?
C28 N5 N6 C29 3.6(6) . . . . ?
C28 N7 N8 C29 2.7(5) . . . . ?
C29 C30 C31 C32 175.8(4) . . . . ?
C29 C30 C35 C34 -175.1(4) . . . . ?
C29 C30 C35 C36 3.4(6) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C30 C35 C36 C37 -108.9(5) . . . . ?
C30 C35 C36 C41 76.5(6) . . . . ?
C31 C30 C35 C34 3.2(6) . . . . ?
C31 C30 C35 C36 -178.3(4) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C30 -1.8(7) . . . . ?
C33 C34 C35 C36 179.5(4) . . . . ?
C34 C35 C36 C37 69.7(5) . . . . ?
C34 C35 C36 C41 -105.0(5) . . . . ?
C35 C30 C31 C32 -2.6(7) . . . . ?
C35 C36 C37 C38 -175.8(4) . . . . ?
C35 C36 C41 C40 175.8(4) . . . . ?
C35 C36 C41 C42 -1.3(7) . . . . ?
C36 C37 C38 C39 -0.3(7) . . . . ?
C36 C41 C42 N9 155.0(4) . . . . ?
C36 C41 C42 N11 -30.0(6) . . . . ?
C37 C36 C41 C40 1.1(6) . . . . ?
C37 C36 C41 C42 -175.9(4) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 C36 -0.5(7) . . . . ?
C39 C40 C41 C42 176.7(4) . . . . ?
C40 C41 C42 N9 -22.1(6) . . . . ?
C40 C41 C42 N11 152.8(4) . . . . ?
C41 C36 C37 C38 -0.7(6) . . . . ?
C42 N9 N10 C43 0.1(5) . . . . ?
C42 N11 N12 C43 0.9(5) . . . . ?
C43 C44 C45 C46 -178.8(4) . . . . ?
C43 C44 C49 C48 178.6(4) . . . . ?
C43 C44 C49 C50 5.3(7) . . . . ?
C44 C45 C46 C47 -0.7(7) . . . . ?
C44 C49 C50 C51 97.9(5) . . . . ?
C44 C49 C50 C55 -83.9(6) . . . . ?
C45 C44 C49 C48 -0.8(6) . . . . ?
C45 C44 C49 C50 -174.1(4) . . . . ?
C45 C46 C47 C48 1.1(7) . . . . ?
C46 C47 C48 C49 -1.4(7) . . . . ?
C47 C48 C49 C44 1.2(6) . . . . ?
C47 C48 C49 C50 175.0(4) . . . . ?
C48 C49 C50 C51 -75.5(5) . . . . ?
C48 C49 C50 C55 102.7(5) . . . . ?
C49 C44 C45 C46 0.6(7) . . . . ?
C49 C50 C51 C52 177.9(4) . . . . ?
C49 C50 C55 C54 -177.1(4) . . . . ?
C49 C50 C55 C56 6.4(6) . . . . ?
C50 C51 C52 C53 -0.7(7) . . . . ?
C50 C55 C56 N13 156.2(4) . . . . ?
C50 C55 C56 N15 -27.9(6) . . . . ?
C51 C50 C55 C54 1.2(6) . . . . ?
C51 C50 C55 C56 -175.3(4) . . . . ?
C51 C52 C53 C54 1.2(7) . . . . ?
C52 C53 C54 C55 -0.5(7) . . . . ?
C53 C54 C55 C50 -0.6(7) . . . . ?
C53 C54 C55 C56 176.0(4) . . . . ?
C54 C55 C56 N13 -20.4(6) . . . . ?
C54 C55 C56 N15 155.6(4) . . . . ?
C55 C50 C51 C52 -0.5(6) . . . . ?
C56 N13 N14 C1 0.9(5) . . . . ?
C56 N15 N16 C1 1.8(5) . . . . ?
