#------------------------------------------------------------------------------
#$Date: 2020-03-04 08:16:21 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126129.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_7126129
loop_
_publ_author_name
'Abdelraheem, Eman M. M.'
'Goodwin, Imogen'
'Shaabani, Shabnam'
'de Haan, Michel P.'
'Kurpiewska, Katarzyna'
'Kalinowska-Tłuścik, Justyna'
'Dömling, Alexander'
_publ_section_title
;
 'Atypical Ugi' tetrazoles.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1799
_journal_page_last               1802
_journal_paper_doi               10.1039/c9cc09194g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C23 H31 N7 O), 3(C H Cl3)'
_chemical_formula_sum            'C49 H65 Cl9 N14 O2'
_chemical_formula_weight         1201.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-11T23:06:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-05-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.178(2)
_cell_angle_beta                 91.521(2)
_cell_angle_gamma                97.504(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9113(4)
_cell_length_b                   13.8869(4)
_cell_length_c                   16.5533(3)
_cell_measurement_reflns_used    11344
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.611
_cell_measurement_theta_min      3.2
_cell_volume                     2871.85(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008737
_diffrn_orient_matrix_UB_12      -0.0294046
_diffrn_orient_matrix_UB_13      0.0301641
_diffrn_orient_matrix_UB_21      -0.0383369
_diffrn_orient_matrix_UB_22      -0.0365706
_diffrn_orient_matrix_UB_23      -0.0243853
_diffrn_orient_matrix_UB_31      0.0401182
_diffrn_orient_matrix_UB_32      -0.0241328
_diffrn_orient_matrix_UB_33      -0.0205691
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.674
_diffrn_reflns_theta_min         3.053
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.71536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²+3.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0
_reflns_number_gt                9043
_reflns_number_total             13393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09194g2.cif
_cod_data_source_block           ea665_6
_cod_database_code               7126129
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.908
loop_
_symmetry_equiv_pos_as_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
Cl68 Cl 0.70299(9) 0.16223(10) 0.33932(6) 0.0684(3) Uani 1 1 d . . . . .
Cl74 Cl 0.51365(7) 0.90736(7) 0.21384(7) 0.0571(3) Uani 1 1 d . . . . .
Cl3A Cl 0.8813(5) 0.2176(6) 0.1664(4) 0.0834(16) Uani 0.706(11) 1 d . . P A 1
Cl72 Cl 0.32381(7) 0.77104(7) 0.17458(6) 0.0534(2) Uani 1 1 d . . . . .
Cl1A Cl 0.8688(4) 0.2365(3) -0.0020(3) 0.0923(13) Uani 0.706(11) 1 d . . P A 1
Cl69 Cl 0.56359(10) 0.23537(9) 0.46447(8) 0.0734(3) Uani 1 1 d . . . . .
Cl73 Cl 0.44658(8) 0.78003(8) 0.32620(6) 0.0565(3) Uani 1 1 d . . . . .
Cl2A Cl 0.8544(6) 0.0410(3) 0.0359(4) 0.1503(18) Uani 0.706(11) 1 d . . P A 1
Cl70 Cl 0.59455(10) 0.02959(9) 0.43025(9) 0.0773(3) Uani 1 1 d . . . . .
O49 O 0.08042(16) 0.25577(15) 0.33044(13) 0.0355(5) Uani 1 1 d . . . . .
O18 O 0.67231(16) 0.74455(15) 0.15357(13) 0.0335(5) Uani 1 1 d . . . . .
N50 N 0.18771(17) 0.37930(16) 0.29347(13) 0.0244(5) Uani 1 1 d . . . . .
H50 H 0.2394 0.3954 0.2631 0.029 Uiso 1 1 calc R U . . .
N55 N 0.06974(19) 0.69013(19) 0.54966(15) 0.0330(6) Uani 1 1 d . . . . .
H55 H 0.0356 0.6964 0.5954 0.04 Uiso 1 1 calc R U . . .
N19 N 0.72503(16) 0.62490(16) 0.21149(13) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.7669 0.6104 0.2487 0.03 Uiso 1 1 calc R U . . .
N4 N 0.54719(16) 0.48197(17) 0.27588(13) 0.0247(5) Uani 1 1 d . . . . .
N35 N 0.05210(17) 0.52341(17) 0.22819(14) 0.0258(5) Uani 1 1 d . . . . .
N32 N -0.05050(17) 0.46985(19) 0.31532(14) 0.0289(5) Uani 1 1 d . . . . .
N24 N 0.49119(19) 0.29862(18) -0.02735(15) 0.0322(5) Uani 1 1 d . . . . .
H24 H 0.448 0.2876 -0.0714 0.039 Uiso 1 1 calc R U . . .
N11 N 0.84165(18) 0.76451(18) 0.32925(14) 0.0267(5) Uani 1 1 d . . . . .
N42 N 0.25713(18) 0.24118(18) 0.17213(14) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.45913(17) 0.53749(18) 0.18634(14) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.44656(18) 0.47153(19) 0.29565(15) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.39451(18) 0.5049(2) 0.24178(15) 0.0343(6) Uani 1 1 d . . . . .
N34 N -0.04636(18) 0.53587(19) 0.20642(15) 0.0321(5) Uani 1 1 d . . . . .
N33 N -0.10638(18) 0.5040(2) 0.25896(15) 0.0351(6) Uani 1 1 d . . . . .
C22 C 0.6166(2) 0.3756(2) 0.07075(16) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.6169(2) 0.4901(2) 0.41840(17) 0.0334(6) Uani 1 1 d . . . . .
H6A H 0.5446 0.4698 0.4329 0.04 Uiso 1 1 calc R U . . .
H6B H 0.6646 0.4596 0.4501 0.04 Uiso 1 1 calc R U . . .
C38 C 0.1149(2) 0.4190(2) 0.05644(18) 0.0366(7) Uani 1 1 d . . . . .
H38A H 0.0824 0.4032 -0.0005 0.044 Uiso 1 1 calc R U . . .
H38B H 0.068 0.3841 0.0907 0.044 Uiso 1 1 calc R U . . .
C54 C 0.1131(2) 0.6077(2) 0.51357(17) 0.0295(6) Uani 1 1 d . . . . .
H54 H 0.1116 0.5489 0.5345 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5767(2) 0.2811(2) 0.08728(16) 0.0253(5) Uani 1 1 d . . . . .
C53 C 0.15914(19) 0.6228(2) 0.44246(16) 0.0246(5) Uani 1 1 d . . . . .
C25 C 0.4985(2) 0.2341(2) 0.02439(17) 0.0272(6) Uani 1 1 d . . . . .
C56 C 0.0876(2) 0.7608(2) 0.50381(17) 0.0288(6) Uani 1 1 d . . . . .
C31 C 0.55420(19) 0.52266(19) 0.20899(15) 0.0226(5) Uani 1 1 d . . . . .
C52 C 0.2137(2) 0.5494(2) 0.38431(16) 0.0249(5) Uani 1 1 d . . . . .
H52A H 0.2705 0.529 0.4154 0.03 Uiso 1 1 calc R U . . .
H52B H 0.2456 0.5817 0.3412 0.03 Uiso 1 1 calc R U . . .
C20 C 0.64882(19) 0.54601(19) 0.16210(15) 0.0224(5) Uani 1 1 d . . . . .
H20 H 0.6235 0.5733 0.1151 0.027 Uiso 1 1 calc R U . . .
C21 C 0.69700(19) 0.4530(2) 0.12260(16) 0.0238(5) Uani 1 1 d . . . . .
H21A H 0.7541 0.4717 0.0877 0.029 Uiso 1 1 calc R U . . .
H21B H 0.7275 0.4252 0.1667 0.029 Uiso 1 1 calc R U . . .
C62 C 0.04754(19) 0.48276(19) 0.29517(16) 0.0225(5) Uani 1 1 d . . . . .
C51 C 0.13686(19) 0.45712(19) 0.34287(15) 0.0225(5) Uani 1 1 d . . . . .
H51 H 0.1053 0.4288 0.3888 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6423(2) 0.6029(2) 0.44501(17) 0.0328(6) Uani 1 1 d . . . . .
H7A H 0.612 0.6249 0.499 0.039 Uiso 1 1 calc R U . . .
H7B H 0.6084 0.6332 0.4041 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1227(3) 0.5301(2) 0.09039(18) 0.0370(7) Uani 1 1 d . . . . .
H37A H 0.0572 0.5529 0.0744 0.044 Uiso 1 1 calc R U . . .
H37B H 0.1807 0.5643 0.0645 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2266(2) 0.2099(2) 0.24861(17) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.7593(2) 0.6412(2) 0.45302(18) 0.0336(6) Uani 1 1 d . . . . .
H8A H 0.7917 0.6188 0.4994 0.04 Uiso 1 1 calc R U . . .
H8B H 0.7916 0.6115 0.4018 0.04 Uiso 1 1 calc R U . . .
C5 C 0.6264(2) 0.4494(2) 0.32603(17) 0.0289(6) Uani 1 1 d . . . . .
H5A H 0.6971 0.4728 0.3102 0.035 Uiso 1 1 calc R U . . .
H5B H 0.6173 0.3758 0.3147 0.035 Uiso 1 1 calc R U . . .
C61 C 0.1430(2) 0.7201(2) 0.43465(16) 0.0267(6) Uani 1 1 d . . . . .
C58 C 0.0976(3) 0.9153(3) 0.4633(2) 0.0443(8) Uani 1 1 d . . . . .
H58 H 0.0837 0.9821 0.4723 0.053 Uiso 1 1 calc R U . . .
C48 C 0.1569(2) 0.2829(2) 0.29348(16) 0.0255(6) Uani 1 1 d . . . . .
C17 C 0.7328(2) 0.7187(2) 0.20156(16) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.8251(2) 0.7910(2) 0.24906(16) 0.0252(5) Uani 1 1 d . . . . .
C13 C 0.9262(2) 0.7789(2) 0.20007(18) 0.0305(6) Uani 1 1 d . . . . .
H13A H 0.9747 0.7457 0.2287 0.037 Uiso 1 1 calc R U . . .
H13B H 0.9082 0.7382 0.1435 0.037 Uiso 1 1 calc R U . . .
C63 C 0.8250(3) 0.1642(3) 0.0666(3) 0.0592(10) Uani 1 1 d . . . . .
H63 H 0.7473 0.1615 0.0683 0.071 Uiso 1 1 calc R U . A 1
C44 C 0.3281(2) 0.2150(2) 0.30372(18) 0.0312(6) Uani 1 1 d . . . . .
H44A H 0.3891 0.2487 0.2807 0.037 Uiso 1 1 calc R U . . .
H44B H 0.3206 0.2523 0.3607 0.037 Uiso 1 1 calc R U . . .
C67 C 0.6526(3) 0.1509(3) 0.4350(2) 0.0462(8) Uani 1 1 d . . . . .
H67 H 0.7121 0.1669 0.4777 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7838(2) 0.7538(2) 0.46790(18) 0.0372(7) Uani 1 1 d . . . . .
H9A H 0.8575 0.774 0.4895 0.045 Uiso 1 1 calc R U . . .
H9B H 0.7389 0.7835 0.5112 0.045 Uiso 1 1 calc R U . . .
C57 C 0.0654(2) 0.8583(2) 0.5185(2) 0.0375(7) Uani 1 1 d . . . . .
H57 H 0.029 0.8845 0.5654 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1756(2) 0.1011(2) 0.2382(2) 0.0364(7) Uani 1 1 d . . . . .
H47A H 0.1338 0.0923 0.2861 0.044 Uiso 1 1 calc R U . . .
H47B H 0.1298 0.0795 0.187 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5615(2) 0.3826(2) 0.00023(17) 0.0288(6) Uani 1 1 d . . . . .
H23 H 0.571 0.4379 -0.0255 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2201(2) 0.3788(3) 0.05443(19) 0.0360(7) Uani 1 1 d . . . . .
H39A H 0.2626 0.4044 0.0126 0.043 Uiso 1 1 calc R U . . .
H39B H 0.2582 0.404 0.109 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8108(2) 0.9008(2) 0.25307(19) 0.0323(6) Uani 1 1 d . . . . .
H16A H 0.773 0.9079 0.2023 0.039 Uiso 1 1 calc R U . . .
H16B H 0.772 0.927 0.3018 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4700(2) 0.0909(2) 0.0817(2) 0.0366(7) Uani 1 1 d . . . . .
H27 H 0.4353 0.0259 0.0806 0.044 Uiso 1 1 calc R U . . .
C45 C 0.3428(3) 0.1071(3) 0.3039(2) 0.0445(8) Uani 1 1 d . . . . .
H45A H 0.4161 0.0965 0.2938 0.053 Uiso 1 1 calc R U . . .
H45B H 0.3247 0.0907 0.3577 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4456(2) 0.1390(2) 0.02046(19) 0.0345(7) Uani 1 1 d . . . . .
H26 H 0.3945 0.1084 -0.0229 0.041 Uiso 1 1 calc R U . . .
C59 C 0.1510(3) 0.8767(3) 0.3937(2) 0.0431(8) Uani 1 1 d . . . . .
H59 H 0.172 0.9178 0.3562 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5987(2) 0.2299(2) 0.14879(17) 0.0310(6) Uani 1 1 d . . . . .
H29 H 0.6499 0.2593 0.1923 0.037 Uiso 1 1 calc R U . . .
C60 C 0.1737(2) 0.7804(2) 0.37856(18) 0.0337(6) Uani 1 1 d . . . . .
H60 H 0.2096 0.7552 0.331 0.04 Uiso 1 1 calc R U . . .
C14 C 0.9769(3) 0.8835(2) 0.1963(2) 0.0437(8) Uani 1 1 d . . . . .
H14A H 0.9657 0.8962 0.1403 0.052 Uiso 1 1 calc R U . . .
H14B H 1.053 0.8922 0.2103 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1414(2) 0.5607(2) 0.18415(17) 0.0314(6) Uani 1 1 d . . . . .
H36A H 0.2047 0.5347 0.2007 0.038 Uiso 1 1 calc R U . . .
H36B H 0.1545 0.6342 0.2008 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5450(3) 0.1360(2) 0.14544(19) 0.0380(7) Uani 1 1 d . . . . .
H28 H 0.5594 0.1015 0.1874 0.046 Uiso 1 1 calc R U . . .
C71 C 0.4503(3) 0.7908(3) 0.2220(2) 0.0414(7) Uani 1 1 d . . . . .
H71 H 0.4904 0.7387 0.1917 0.05 Uiso 1 1 calc R U . . .
C46 C 0.2681(3) 0.0430(2) 0.2336(2) 0.0451(8) Uani 1 1 d . . . . .
H46A H 0.3 0.0379 0.1794 0.054 Uiso 1 1 calc R U . . .
H46B H 0.2473 -0.0246 0.2433 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9228(3) 0.9539(2) 0.2603(2) 0.0424(8) Uani 1 1 d . . . . .
H15A H 0.955 0.9617 0.3167 0.051 Uiso 1 1 calc R U . . .
H15B H 0.9256 1.0202 0.2467 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1744(2) 0.2184(2) 0.10523(18) 0.0348(7) Uani 1 1 d . . . . .
H41A H 0.11 0.2434 0.1269 0.042 Uiso 1 1 calc R U . . .
H41B H 0.1584 0.1454 0.0851 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7680(2) 0.7966(2) 0.39177(18) 0.0333(6) Uani 1 1 d . . . . .
H10A H 0.6955 0.7744 0.368 0.04 Uiso 1 1 calc R U . . .
H10B H 0.7782 0.8701 0.408 0.04 Uiso 1 1 calc R U . . .
C40 C 0.2083(3) 0.2659(3) 0.03405(18) 0.0390(7) Uani 1 1 d . . . . .
H40A H 0.1562 0.2405 -0.0131 0.047 Uiso 1 1 calc R U . . .
H40B H 0.276 0.2451 0.0162 0.047 Uiso 1 1 calc R U . . .
Cl1B Cl 0.8919(6) 0.1949(11) -0.0158(5) 0.088(3) Uani 0.294(11) 1 d . . P A 2
Cl2B Cl 0.8162(14) 0.0465(8) 0.0665(9) 0.1503(18) Uani 0.294(11) 1 d . . P A 2
Cl3B Cl 0.8802(10) 0.2356(12) 0.1596(9) 0.085(4) Uani 0.294(11) 1 d . . P A 2
H42 H 0.311(4) 0.215(4) 0.155(3) 0.102 Uiso 1 1 d . U . B 2
H11 H 0.903(4) 0.787(4) 0.348(3) 0.102 Uiso 1 1 d . U . C 2
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 0 '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 0.006 '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'
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
C48 N50 C51 120.9(2) . . ?
C48 N50 H50 119.5 . . ?
C51 N50 H50 119.5 . . ?
C56 N55 C54 109.5(2) . . ?
C56 N55 H55 125.3 . . ?
C54 N55 H55 125.3 . . ?
C17 N19 C20 121.6(2) . . ?
C17 N19 H19 119.2 . . ?
C20 N19 H19 119.2 . . ?
C31 N4 N3 108.6(2) . . ?
C31 N4 C5 132.1(2) . . ?
N3 N4 C5 119.3(2) . . ?
C62 N35 N34 107.9(2) . . ?
C62 N35 C36 131.8(2) . . ?
N34 N35 C36 120.1(2) . . ?
C62 N32 N33 105.7(2) . . ?
C23 N24 C25 109.4(2) . . ?
C23 N24 H24 125.3 . . ?
C25 N24 H24 125.3 . . ?
C10 N11 C12 115.7(2) . . ?
C10 N11 H11 110(4) . . ?
C12 N11 H11 109(4) . . ?
C43 N42 C41 115.0(2) . . ?
C43 N42 H42 110(4) . . ?
C41 N42 H42 109(4) . . ?
C31 N1 N2 105.5(2) . . ?
N2 N3 N4 106.5(2) . . ?
N3 N2 N1 111.0(2) . . ?
N33 N34 N35 106.5(2) . . ?
N34 N33 N32 111.1(2) . . ?
C23 C22 C30 105.8(2) . . ?
C23 C22 C21 127.4(3) . . ?
C30 C22 C21 126.8(2) . . ?
C7 C6 C5 114.1(2) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C37 C38 C39 114.2(3) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N55 C54 C53 109.8(3) . . ?
N55 C54 H54 125.1 . . ?
C53 C54 H54 125.1 . . ?
C29 C30 C25 118.0(3) . . ?
C29 C30 C22 134.3(2) . . ?
C25 C30 C22 107.7(2) . . ?
C54 C53 C61 106.3(2) . . ?
C54 C53 C52 126.2(3) . . ?
C61 C53 C52 127.5(2) . . ?
N24 C25 C26 130.4(3) . . ?
N24 C25 C30 106.9(2) . . ?
C26 C25 C30 122.7(3) . . ?
N55 C56 C57 130.6(3) . . ?
N55 C56 C61 107.2(2) . . ?
C57 C56 C61 122.2(3) . . ?
N1 C31 N4 108.5(2) . . ?
N1 C31 C20 122.7(2) . . ?
N4 C31 C20 128.8(2) . . ?
C53 C52 C51 111.1(2) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108 . . ?
N19 C20 C31 112.1(2) . . ?
N19 C20 C21 113.2(2) . . ?
C31 C20 C21 112.9(2) . . ?
N19 C20 H20 106 . . ?
C31 C20 H20 106 . . ?
C21 C20 H20 106 . . ?
C22 C21 C20 111.2(2) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
N32 C62 N35 108.8(2) . . ?
N32 C62 C51 123.5(2) . . ?
N35 C62 C51 127.7(2) . . ?
N50 C51 C62 112.1(2) . . ?
N50 C51 C52 113.2(2) . . ?
C62 C51 C52 112.4(2) . . ?
N50 C51 H51 106.2 . . ?
C62 C51 H51 106.2 . . ?
C52 C51 H51 106.2 . . ?
C6 C7 C8 114.0(2) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C38 C37 C36 113.9(2) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N42 C43 C48 107.9(2) . . ?
N42 C43 C47 116.0(2) . . ?
C48 C43 C47 111.8(2) . . ?
N42 C43 C44 108.2(2) . . ?
C48 C43 C44 109.7(2) . . ?
C47 C43 C44 103.1(2) . . ?
C9 C8 C7 113.6(3) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N4 C5 C6 111.2(2) . . ?
N4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C60 C61 C56 118.2(3) . . ?
C60 C61 C53 134.5(3) . . ?
C56 C61 C53 107.2(2) . . ?
C57 C58 C59 121.1(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
O49 C48 N50 122.2(2) . . ?
O49 C48 C43 122.3(2) . . ?
N50 C48 C43 115.5(2) . . ?
O18 C17 N19 122.0(2) . . ?
O18 C17 C12 121.7(2) . . ?
N19 C17 C12 116.2(2) . . ?
N11 C12 C17 107.9(2) . . ?
N11 C12 C16 115.5(2) . . ?
C17 C12 C16 111.9(2) . . ?
N11 C12 C13 108.4(2) . . ?
C17 C12 C13 109.5(2) . . ?
C16 C12 C13 103.3(2) . . ?
C14 C13 C12 106.8(2) . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
Cl2B C63 Cl3B 111.0(8) . . ?
Cl2B C63 Cl1B 112.5(5) . . ?
Cl3B C63 Cl1B 111.1(7) . . ?
Cl1A C63 Cl3A 110.1(3) . . ?
Cl1A C63 Cl2A 111.7(3) . . ?
Cl3A C63 Cl2A 109.5(4) . . ?
Cl1A C63 H63 108.5 . . ?
Cl3A C63 H63 108.5 . . ?
Cl2A C63 H63 108.5 . . ?
C45 C44 C43 106.6(2) . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
Cl70 C67 Cl69 111.0(2) . . ?
Cl70 C67 Cl68 110.3(2) . . ?
Cl69 C67 Cl68 110.8(2) . . ?
Cl70 C67 H67 108.2 . . ?
Cl69 C67 H67 108.2 . . ?
Cl68 C67 H67 108.2 . . ?
C8 C9 C10 114.7(2) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C58 C57 C56 118.1(3) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C46 C47 C43 103.9(2) . . ?
C46 C47 H47A 111 . . ?
C43 C47 H47A 111 . . ?
C46 C47 H47B 111 . . ?
C43 C47 H47B 111 . . ?
H47A C47 H47B 109 . . ?
N24 C23 C22 110.2(3) . . ?
N24 C23 H23 124.9 . . ?
C22 C23 H23 124.9 . . ?
C40 C39 C38 113.0(3) . . ?
C40 C39 H39A 109 . . ?
C38 C39 H39A 109 . . ?
C40 C39 H39B 109 . . ?
C38 C39 H39B 109 . . ?
H39A C39 H39B 107.8 . . ?
C15 C16 C12 103.4(2) . . ?
C15 C16 H16A 111.1 . . ?
C12 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C12 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C46 C45 C44 105.2(3) . . ?
C46 C45 H45A 110.7 . . ?
C44 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C60 C59 C58 121.4(3) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C59 C60 C61 119.0(3) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C13 C14 C15 105.2(3) . . ?
C13 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N35 C36 C37 112.5(2) . . ?
N35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
Cl74 C71 Cl72 109.57(19) . . ?
Cl74 C71 Cl73 111.23(19) . . ?
Cl72 C71 Cl73 111.20(18) . . ?
Cl74 C71 H71 108.2 . . ?
Cl72 C71 H71 108.2 . . ?
Cl73 C71 H71 108.2 . . ?
C47 C46 C45 102.0(3) . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46B 111.4 . . ?
C45 C46 H46B 111.4 . . ?
H46A C46 H46B 109.2 . . ?
C16 C15 C14 102.5(3) . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
N42 C41 C40 110.9(3) . . ?
N42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
N42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N11 C10 C9 111.0(2) . . ?
N11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C41 C40 C39 114.2(2) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
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
Cl68 C67 1.758(4) . ?
Cl74 C71 1.750(3) . ?
Cl3A C63 1.757(7) . ?
Cl72 C71 1.755(3) . ?
Cl1A C63 1.729(6) . ?
Cl69 C67 1.753(4) . ?
Cl73 C71 1.764(4) . ?
Cl2A C63 1.772(6) . ?
Cl70 C67 1.737(4) . ?
O49 C48 1.235(3) . ?
O18 C17 1.237(3) . ?
N50 C48 1.346(4) . ?
N50 C51 1.452(3) . ?
N50 H50 0.88 . ?
N55 C56 1.363(4) . ?
N55 C54 1.370(4) . ?
N55 H55 0.88 . ?
N19 C17 1.338(3) . ?
N19 C20 1.461(3) . ?
N19 H19 0.88 . ?
N4 C31 1.345(3) . ?
N4 N3 1.345(3) . ?
N4 C5 1.474(3) . ?
N35 C62 1.346(3) . ?
N35 N34 1.355(3) . ?
N35 C36 1.475(4) . ?
N32 C62 1.317(3) . ?
N32 N33 1.362(3) . ?
N24 C23 1.368(4) . ?
N24 C25 1.373(4) . ?
N24 H24 0.88 . ?
N11 C10 1.463(4) . ?
N11 C12 1.468(3) . ?
N11 H11 0.84(6) . ?
N42 C43 1.470(4) . ?
N42 C41 1.472(4) . ?
N42 H42 0.85(6) . ?
N1 C31 1.328(3) . ?
N1 N2 1.364(3) . ?
N3 N2 1.298(3) . ?
N34 N33 1.289(4) . ?
C22 C23 1.379(4) . ?
C22 C30 1.430(4) . ?
C22 C21 1.497(4) . ?
C6 C7 1.523(4) . ?
C6 C5 1.528(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C38 C37 1.515(5) . ?
C38 C39 1.532(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C54 C53 1.375(4) . ?
C54 H54 0.95 . ?
C30 C29 1.402(4) . ?
C30 C25 1.419(4) . ?
C53 C61 1.425(4) . ?
C53 C52 1.506(4) . ?
C25 C26 1.393(4) . ?
C56 C57 1.393(4) . ?
C56 C61 1.421(4) . ?
C31 C20 1.501(4) . ?
C52 C51 1.536(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C20 C21 1.535(4) . ?
C20 H20 1 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C62 C51 1.502(3) . ?
C51 H51 1 . ?
C7 C8 1.527(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C37 C36 1.524(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C43 C48 1.532(4) . ?
C43 C47 1.540(4) . ?
C43 C44 1.562(4) . ?
C8 C9 1.519(5) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C61 C60 1.408(4) . ?
C58 C57 1.368(5) . ?
C58 C59 1.403(5) . ?
C58 H58 0.95 . ?
C17 C12 1.534(4) . ?
C12 C16 1.547(4) . ?
C12 C13 1.564(4) . ?
C13 C14 1.528(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C63 Cl2B 1.623(13) . ?
C63 Cl3B 1.724(13) . ?
C63 Cl1B 1.732(10) . ?
C63 H63 1 . ?
C44 C45 1.535(4) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C67 H67 1 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C57 H57 0.95 . ?
C47 C46 1.520(4) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C23 H23 0.95 . ?
C39 C40 1.519(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C16 C15 1.524(4) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C27 C26 1.377(4) . ?
C27 C28 1.397(5) . ?
C27 H27 0.95 . ?
C45 C46 1.535(5) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C26 H26 0.95 . ?
C59 C60 1.379(5) . ?
C59 H59 0.95 . ?
C29 C28 1.383(4) . ?
C29 H29 0.95 . ?
C60 H60 0.95 . ?
C14 C15 1.532(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C28 H28 0.95 . ?
C71 H71 1 . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C41 C40 1.515(4) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
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
C31 N4 N3 N2 0.2(3) . . . . ?
C5 N4 N3 N2 -179.5(2) . . . . ?
N4 N3 N2 N1 0.0(3) . . . . ?
C31 N1 N2 N3 -0.1(3) . . . . ?
C62 N35 N34 N33 0.2(3) . . . . ?
C36 N35 N34 N33 -174.9(2) . . . . ?
N35 N34 N33 N32 -0.3(3) . . . . ?
C62 N32 N33 N34 0.3(3) . . . . ?
C56 N55 C54 C53 -0.8(3) . . . . ?
C23 C22 C30 C29 -179.8(3) . . . . ?
C21 C22 C30 C29 -3.2(5) . . . . ?
C23 C22 C30 C25 0.5(3) . . . . ?
C21 C22 C30 C25 177.2(2) . . . . ?
N55 C54 C53 C61 0.0(3) . . . . ?
N55 C54 C53 C52 -178.9(2) . . . . ?
C23 N24 C25 C26 -178.0(3) . . . . ?
C23 N24 C25 C30 0.4(3) . . . . ?
C29 C30 C25 N24 179.7(2) . . . . ?
C22 C30 C25 N24 -0.6(3) . . . . ?
C29 C30 C25 C26 -1.8(4) . . . . ?
C22 C30 C25 C26 178.0(3) . . . . ?
C54 N55 C56 C57 -174.9(3) . . . . ?
C54 N55 C56 C61 1.2(3) . . . . ?
N2 N1 C31 N4 0.2(3) . . . . ?
N2 N1 C31 C20 178.1(2) . . . . ?
N3 N4 C31 N1 -0.3(3) . . . . ?
C5 N4 C31 N1 179.3(3) . . . . ?
N3 N4 C31 C20 -178.0(2) . . . . ?
C5 N4 C31 C20 1.6(5) . . . . ?
C54 C53 C52 C51 64.6(3) . . . . ?
C61 C53 C52 C51 -114.2(3) . . . . ?
C17 N19 C20 C31 -100.8(3) . . . . ?
C17 N19 C20 C21 130.2(3) . . . . ?
N1 C31 C20 N19 115.8(3) . . . . ?
N4 C31 C20 N19 -66.8(3) . . . . ?
N1 C31 C20 C21 -115.0(3) . . . . ?
N4 C31 C20 C21 62.4(3) . . . . ?
C23 C22 C21 C20 63.7(3) . . . . ?
C30 C22 C21 C20 -112.2(3) . . . . ?
N19 C20 C21 C22 -178.4(2) . . . . ?
C31 C20 C21 C22 53.0(3) . . . . ?
N33 N32 C62 N35 -0.2(3) . . . . ?
N33 N32 C62 C51 178.5(2) . . . . ?
N34 N35 C62 N32 0.0(3) . . . . ?
C36 N35 C62 N32 174.3(3) . . . . ?
N34 N35 C62 C51 -178.6(2) . . . . ?
C36 N35 C62 C51 -4.3(5) . . . . ?
C48 N50 C51 C62 -91.5(3) . . . . ?
C48 N50 C51 C52 140.2(2) . . . . ?
N32 C62 C51 N50 116.7(3) . . . . ?
N35 C62 C51 N50 -64.9(3) . . . . ?
N32 C62 C51 C52 -114.5(3) . . . . ?
N35 C62 C51 C52 63.9(3) . . . . ?
C53 C52 C51 N50 -173.4(2) . . . . ?
C53 C52 C51 C62 58.4(3) . . . . ?
C5 C6 C7 C8 -77.6(3) . . . . ?
C39 C38 C37 C36 -75.2(3) . . . . ?
C41 N42 C43 C48 -75.3(3) . . . . ?
C41 N42 C43 C47 51.0(3) . . . . ?
C41 N42 C43 C44 166.2(2) . . . . ?
C6 C7 C8 C9 172.0(2) . . . . ?
C31 N4 C5 C6 131.4(3) . . . . ?
N3 N4 C5 C6 -49.0(3) . . . . ?
C7 C6 C5 N4 -65.9(3) . . . . ?
N55 C56 C61 C60 -178.2(2) . . . . ?
C57 C56 C61 C60 -1.6(4) . . . . ?
N55 C56 C61 C53 -1.2(3) . . . . ?
C57 C56 C61 C53 175.4(3) . . . . ?
C54 C53 C61 C60 177.0(3) . . . . ?
C52 C53 C61 C60 -4.1(5) . . . . ?
C54 C53 C61 C56 0.7(3) . . . . ?
C52 C53 C61 C56 179.7(2) . . . . ?
C51 N50 C48 O49 5.0(4) . . . . ?
C51 N50 C48 C43 -171.8(2) . . . . ?
N42 C43 C48 O49 142.0(3) . . . . ?
C47 C43 C48 O49 13.4(4) . . . . ?
C44 C43 C48 O49 -100.4(3) . . . . ?
N42 C43 C48 N50 -41.2(3) . . . . ?
C47 C43 C48 N50 -169.9(2) . . . . ?
C44 C43 C48 N50 76.4(3) . . . . ?
C20 N19 C17 O18 4.1(4) . . . . ?
C20 N19 C17 C12 -172.3(2) . . . . ?
C10 N11 C12 C17 -77.3(3) . . . . ?
C10 N11 C12 C16 48.7(3) . . . . ?
C10 N11 C12 C13 164.1(2) . . . . ?
O18 C17 C12 N11 147.4(3) . . . . ?
N19 C17 C12 N11 -36.2(3) . . . . ?
O18 C17 C12 C16 19.2(4) . . . . ?
N19 C17 C12 C16 -164.4(2) . . . . ?
O18 C17 C12 C13 -94.8(3) . . . . ?
N19 C17 C12 C13 81.6(3) . . . . ?
N11 C12 C13 C14 -110.6(3) . . . . ?
C17 C12 C13 C14 131.9(3) . . . . ?
C16 C12 C13 C14 12.5(3) . . . . ?
N42 C43 C44 C45 -110.1(3) . . . . ?
C48 C43 C44 C45 132.4(2) . . . . ?
C47 C43 C44 C45 13.2(3) . . . . ?
C7 C8 C9 C10 -75.8(3) . . . . ?
C59 C58 C57 C56 0.3(5) . . . . ?
N55 C56 C57 C58 176.4(3) . . . . ?
C61 C56 C57 C58 0.8(4) . . . . ?
N42 C43 C47 C46 82.4(3) . . . . ?
C48 C43 C47 C46 -153.4(2) . . . . ?
C44 C43 C47 C46 -35.7(3) . . . . ?
C25 N24 C23 C22 -0.1(3) . . . . ?
C30 C22 C23 N24 -0.3(3) . . . . ?
C21 C22 C23 N24 -176.9(2) . . . . ?
C37 C38 C39 C40 170.3(2) . . . . ?
N11 C12 C16 C15 83.6(3) . . . . ?
C17 C12 C16 C15 -152.5(2) . . . . ?
C13 C12 C16 C15 -34.7(3) . . . . ?
C43 C44 C45 C46 13.7(3) . . . . ?
C28 C27 C26 C25 0.1(4) . . . . ?
N24 C25 C26 C27 179.5(3) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C25 C30 C29 C28 0.8(4) . . . . ?
C22 C30 C29 C28 -178.9(3) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C56 C61 C60 C59 1.4(4) . . . . ?
C53 C61 C60 C59 -174.6(3) . . . . ?
C12 C13 C14 C15 14.2(3) . . . . ?
C62 N35 C36 C37 137.7(3) . . . . ?
N34 N35 C36 C37 -48.5(3) . . . . ?
C38 C37 C36 N35 -65.9(3) . . . . ?
C30 C29 C28 C27 0.5(4) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C43 C47 C46 C45 44.5(3) . . . . ?
C44 C45 C46 C47 -35.6(3) . . . . ?
C12 C16 C15 C14 43.9(3) . . . . ?
C13 C14 C15 C16 -35.9(3) . . . . ?
C43 N42 C41 C40 172.1(2) . . . . ?
C12 N11 C10 C9 172.7(2) . . . . ?
C8 C9 C10 N11 -65.2(3) . . . . ?
N42 C41 C40 C39 -67.4(3) . . . . ?
C38 C39 C40 C41 -76.4(3) . . . . ?
