#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:08:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717944.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_7717944
loop_
_publ_author_name
'Selikhov, Alexander N.'
'Nelyubina, Yulia V.'
'Aysin, Rinat R.'
'Trifonov, Alexander A.'
_publ_section_title
;
 Low-coordinate potassium alkoxide -- an efficient trap for arenes: the
 role of \hn non-covalent bonding in substrate activation for C--H bond
 metalation
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              4503
_journal_page_last               4517
_journal_paper_doi               10.1039/D4DT03326D
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C94 H112 K2 N6 O2'
_chemical_formula_sum            'C94 H112 K2 N6 O2'
_chemical_formula_weight         1436.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                118.070(2)
_cell_angle_beta                 103.177(2)
_cell_angle_gamma                94.963(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1208(5)
_cell_length_b                   13.8895(5)
_cell_length_c                   13.9198(5)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.36
_cell_volume                     1961.45(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.771
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8510.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0450
_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)+(0.0420P)²+0.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7175
_reflns_number_total             9418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03326d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7717941--7717948.cif.'
_cod_original_cell_volume        1961.45(13)
_cod_database_code               7717944
_shelxl_version_number           2014/6
_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   0.991
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Riding coordinates:
 C32(H32A,H32B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B), C25(H25A,H25B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C3S(H3S), C4(H4), C4S(H4S), C5(H5), C5S(H5S), C6(H6), C7(H7),
 C7S(H7S), C8S(H8S), C9S(H9S), C10S(H10S), C16(H16), C17(H17), C18(H18),
 C19(H19), C28(H28), C29(H29), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.43124(3) 0.41112(3) 0.54969(3) 0.01999(9) Uani 1 1 d . . . . .
O1 O 0.42491(9) 0.40009(9) 0.36212(9) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.08625(12) 0.16680(12) -0.09629(12) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.23030(12) 0.66456(11) 0.51374(11) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.64414(12) 0.40333(11) 0.15224(11) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.33353(13) 0.36260(12) 0.26369(13) 0.0150(3) Uani 1 1 d . . . . .
C1S C 0.42054(17) 0.15134(14) 0.61207(16) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.32852(13) 0.23941(12) 0.17004(13) 0.0154(3) Uani 1 1 d . . . . .
C2S C 0.4090(2) 0.14692(16) 0.50509(18) 0.0387(5) Uani 1 1 d . . . . .
H2S H 0.4709 0.1331 0.4726 0.046 Uiso 1 1 calc R U . . .
C3 C 0.26367(14) 0.18725(13) 0.05296(13) 0.0175(3) Uani 1 1 d . . . . .
C3S C 0.3096(2) 0.16247(16) 0.44945(17) 0.0403(5) Uani 1 1 d . . . . .
H3S H 0.3037 0.1604 0.3793 0.048 Uiso 1 1 calc R U . . .
C4 C 0.27492(15) 0.08102(13) -0.02247(14) 0.0215(3) Uani 1 1 d . . . . .
H4 H 0.2323 0.0463 -0.1012 0.026 Uiso 1 1 calc R U . . .
C4S C 0.2170(2) 0.18124(17) 0.49459(19) 0.0433(5) Uani 1 1 d . . . . .
H4S H 0.1485 0.1917 0.4550 0.052 Uiso 1 1 calc R U . . .
C5 C 0.34651(15) 0.02472(14) 0.01431(15) 0.0251(4) Uani 1 1 d . . . . .
H5 H 0.3539 -0.0471 -0.0389 0.030 Uiso 1 1 calc R U . . .
C5S C 0.22443(19) 0.18453(17) 0.59459(18) 0.0384(5) Uani 1 1 d . . . . .
H5S H 0.1601 0.1961 0.6237 0.046 Uiso 1 1 calc R U . . .
C6 C 0.40717(15) 0.07405(14) 0.12934(15) 0.0241(4) Uani 1 1 d . . . . .
H6 H 0.4553 0.0357 0.1560 0.029 Uiso 1 1 calc R U . . .
C6S C 0.32572(16) 0.17112(14) 0.65669(15) 0.0270(4) Uani 1 1 d . . . . .
C7 C 0.39708(14) 0.17999(13) 0.20537(14) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.4384 0.2130 0.2842 0.023 Uiso 1 1 calc R U . . .
C7S C 0.33532(18) 0.17491(16) 0.76240(17) 0.0349(4) Uani 1 1 d . . . . .
H7S H 0.2727 0.1882 0.7939 0.042 Uiso 1 1 calc R U . . .
C8 C 0.18378(14) 0.24367(13) 0.00621(13) 0.0189(3) Uani 1 1 d . . . . .
H8A H 0.1521 0.2934 0.0668 0.023 Uiso 1 1 calc R U . . .
H8B H 0.2304 0.2914 -0.0119 0.023 Uiso 1 1 calc R U . . .
C8S C 0.43406(19) 0.15950(18) 0.81878(18) 0.0395(5) Uani 1 1 d . . . . .
H8S H 0.4398 0.1624 0.8894 0.047 Uiso 1 1 calc R U . . .
C9 C 0.00435(15) 0.10799(14) -0.06739(15) 0.0247(4) Uani 1 1 d . . . . .
H9A H -0.0195 0.1638 -0.0036 0.030 Uiso 1 1 calc R U . . .
H9B H 0.0441 0.0615 -0.0410 0.030 Uiso 1 1 calc R U . . .
C9S C 0.52649(19) 0.13951(18) 0.7732(2) 0.0431(5) Uani 1 1 d . . . . .
H9S H 0.5946 0.1286 0.8129 0.052 Uiso 1 1 calc R U . . .
C10 C -0.10321(17) 0.03381(16) -0.16823(17) 0.0340(4) Uani 1 1 d . . . . .
H10A H -0.1573 -0.0014 -0.1441 0.041 Uiso 1 1 calc R U . . .
H10B H -0.0807 -0.0266 -0.2296 0.041 Uiso 1 1 calc R U . . .
C10S C 0.52009(18) 0.13550(17) 0.6727(2) 0.0395(5) Uani 1 1 d . . . . .
H10S H 0.5839 0.1218 0.6429 0.047 Uiso 1 1 calc R U . . .
C11 C -0.16399(18) 0.10218(17) -0.21368(18) 0.0384(5) Uani 1 1 d . . . . .
H11A H -0.2301 0.0520 -0.2832 0.046 Uiso 1 1 calc R U . . .
H11B H -0.1948 0.1569 -0.1555 0.046 Uiso 1 1 calc R U . . .
C12 C -0.07872(19) 0.16320(17) -0.24169(17) 0.0381(5) Uani 1 1 d . . . . .
H12A H -0.1168 0.2117 -0.2662 0.046 Uiso 1 1 calc R U . . .
H12B H -0.0546 0.1082 -0.3057 0.046 Uiso 1 1 calc R U . . .
C13 C 0.02789(17) 0.23440(15) -0.13816(15) 0.0288(4) Uani 1 1 d . . . . .
H13A H 0.0832 0.2723 -0.1589 0.035 Uiso 1 1 calc R U . . .
H13B H 0.0042 0.2929 -0.0762 0.035 Uiso 1 1 calc R U . . .
C14 C 0.21910(14) 0.36339(13) 0.29757(13) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.20419(14) 0.45807(13) 0.39258(13) 0.0178(3) Uani 1 1 d . . . . .
C16 C 0.10714(15) 0.44666(14) 0.42772(15) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.0984 0.5092 0.4925 0.028 Uiso 1 1 calc R U . . .
C17 C 0.02302(16) 0.34759(14) 0.37178(15) 0.0249(4) Uani 1 1 d . . . . .
H17 H -0.0424 0.3430 0.3974 0.030 Uiso 1 1 calc R U . . .
C18 C 0.03574(15) 0.25622(14) 0.27879(15) 0.0221(3) Uani 1 1 d . . . . .
H18 H -0.0215 0.1880 0.2386 0.027 Uiso 1 1 calc R U . . .
C19 C 0.13351(14) 0.26485(13) 0.24424(14) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.1424 0.2004 0.1812 0.022 Uiso 1 1 calc R U . . .
C20 C 0.28801(14) 0.57267(13) 0.46139(13) 0.0184(3) Uani 1 1 d . . . . .
H20A H 0.3500 0.5738 0.5223 0.022 Uiso 1 1 calc R U . . .
H20B H 0.3252 0.5849 0.4105 0.022 Uiso 1 1 calc R U . . .
C21 C 0.16474(15) 0.68894(14) 0.42867(15) 0.0236(4) Uani 1 1 d . . . . .
H21A H 0.1083 0.6200 0.3653 0.028 Uiso 1 1 calc R U . . .
H21B H 0.2188 0.7133 0.3966 0.028 Uiso 1 1 calc R U . . .
C22 C 0.09994(16) 0.78034(15) 0.48132(16) 0.0283(4) Uani 1 1 d . . . . .
H22A H 0.0597 0.7978 0.4230 0.034 Uiso 1 1 calc R U . . .
H22B H 0.0404 0.7532 0.5065 0.034 Uiso 1 1 calc R U . . .
C23 C 0.18337(18) 0.88585(15) 0.58288(18) 0.0351(5) Uani 1 1 d . . . . .
H23A H 0.2352 0.9198 0.5559 0.042 Uiso 1 1 calc R U . . .
H23B H 0.1388 0.9409 0.6212 0.042 Uiso 1 1 calc R U . . .
C24 C 0.25587(17) 0.85852(15) 0.66723(16) 0.0299(4) Uani 1 1 d . . . . .
H24A H 0.2053 0.8358 0.7032 0.036 Uiso 1 1 calc R U . . .
H24B H 0.3156 0.9261 0.7284 0.036 Uiso 1 1 calc R U . . .
C25 C 0.31509(15) 0.76429(14) 0.60777(14) 0.0229(4) Uani 1 1 d . . . . .
H25A H 0.3711 0.7897 0.5781 0.028 Uiso 1 1 calc R U . . .
H25B H 0.3590 0.7458 0.6638 0.028 Uiso 1 1 calc R U . . .
C26 C 0.35118(14) 0.43744(12) 0.21017(12) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.44966(14) 0.44274(12) 0.17231(13) 0.0166(3) Uani 1 1 d . . . . .
C28 C 0.46104(15) 0.50826(13) 0.12243(13) 0.0197(3) Uani 1 1 d . . . . .
H28 H 0.5266 0.5114 0.0965 0.024 Uiso 1 1 calc R U . . .
C29 C 0.37966(16) 0.56886(14) 0.10962(14) 0.0239(4) Uani 1 1 d . . . . .
H29 H 0.3893 0.6126 0.0751 0.029 Uiso 1 1 calc R U . . .
C30 C 0.28426(15) 0.56512(14) 0.14761(14) 0.0222(3) Uani 1 1 d . . . . .
H30 H 0.2284 0.6071 0.1404 0.027 Uiso 1 1 calc R U . . .
C31 C 0.27093(14) 0.49933(13) 0.19644(13) 0.0182(3) Uani 1 1 d . . . . .
H31 H 0.2046 0.4965 0.2213 0.022 Uiso 1 1 calc R U . . .
C32 C 0.53946(14) 0.37337(13) 0.17671(14) 0.0181(3) Uani 1 1 d . . . . .
H32A H 0.5609 0.3751 0.2489 0.022 Uiso 1 1 d R U . . .
H32B H 0.5046 0.2955 0.1155 0.022 Uiso 1 1 d R U . . .
C33 C 0.70726(15) 0.31345(14) 0.12496(15) 0.0230(4) Uani 1 1 d . . . . .
H33A H 0.6540 0.2418 0.0627 0.028 Uiso 1 1 calc R U . . .
H33B H 0.7352 0.3056 0.1929 0.028 Uiso 1 1 calc R U . . .
C34 C 0.81021(16) 0.33746(16) 0.08819(16) 0.0278(4) Uani 1 1 d . . . . .
H34A H 0.8538 0.2776 0.0746 0.033 Uiso 1 1 calc R U . . .
H34B H 0.7815 0.3371 0.0155 0.033 Uiso 1 1 calc R U . . .
C35 C 0.89119(16) 0.44988(17) 0.17813(18) 0.0335(4) Uani 1 1 d . . . . .
H35A H 0.9503 0.4683 0.1470 0.040 Uiso 1 1 calc R U . . .
H35B H 0.9322 0.4456 0.2457 0.040 Uiso 1 1 calc R U . . .
C36 C 0.82348(16) 0.54137(16) 0.21390(17) 0.0301(4) Uani 1 1 d . . . . .
H36A H 0.7943 0.5550 0.1499 0.036 Uiso 1 1 calc R U . . .
H36B H 0.8757 0.6117 0.2796 0.036 Uiso 1 1 calc R U . . .
C37 C 0.72117(15) 0.50818(14) 0.24729(14) 0.0233(4) Uani 1 1 d . . . . .
H37A H 0.7506 0.4993 0.3144 0.028 Uiso 1 1 calc R U . . .
H37B H 0.6773 0.5681 0.2687 0.028 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 K1 O1 84.09(4) . 2_666 ?
O1 K1 C1 20.01(3) 2_666 2_666 ?
O1 K1 C1 100.70(4) . 2_666 ?
O1 K1 C2S 107.29(4) . . ?
O1 K1 C2S 143.56(5) 2_666 . ?
O1 K1 C3S 166.71(5) 2_666 . ?
O1 K1 C3S 97.33(5) . . ?
O1 K1 C15 56.57(4) . . ?
O1 K1 C15 98.40(4) 2_666 . ?
O1 K1 C20 73.65(4) . 2_666 ?
O1 K1 C20 58.03(4) . . ?
O1 K1 C20 72.96(4) 2_666 . ?
O1 K1 C20 57.90(4) 2_666 2_666 ?
O1 K1 C26 46.22(3) 2_666 2_666 ?
O1 K1 C26 124.63(4) . 2_666 ?
O1 K1 C27 145.20(4) . 2_666 ?
O1 K1 C27 61.17(4) 2_666 2_666 ?
O1 K1 C32 134.76(4) . 2_666 ?
O1 K1 C32 59.26(3) 2_666 2_666 ?
O1 K1 C37 98.26(4) 2_666 2_666 ?
O1 K1 C37 140.80(4) . 2_666 ?
C1 K1 C37 92.19(4) 2_666 2_666 ?
C2S K1 C1 126.08(5) . 2_666 ?
C2S K1 C15 116.94(5) . . ?
C2S K1 C20 142.60(5) . . ?
C2S K1 C20 91.43(5) . 2_666 ?
C2S K1 C32 117.94(4) . 2_666 ?
C2S K1 C37 93.88(4) . 2_666 ?
C3S K1 C1 149.67(5) . 2_666 ?
C3S K1 C2S 23.78(6) . . ?
C3S K1 C15 93.33(5) . . ?
C3S K1 C20 118.99(5) . . ?
C3S K1 C20 109.71(5) . 2_666 ?
C3S K1 C26 125.50(5) . 2_666 ?
C3S K1 C27 115.97(5) . 2_666 ?
C3S K1 C32 124.60(5) . 2_666 ?
C3S K1 C37 89.00(5) . 2_666 ?
C15 K1 C1 116.96(4) . 2_666 ?
C15 K1 C20 127.45(4) . 2_666 ?
C15 K1 C20 25.67(4) . . ?
C15 K1 C32 100.60(4) . 2_666 ?
C15 K1 C37 84.55(4) . 2_666 ?
C20 K1 C1 91.29(4) . 2_666 ?
C20 K1 C1 53.81(4) 2_666 2_666 ?
C20 K1 C20 113.18(3) 2_666 . ?
C20 K1 C32 84.64(4) . 2_666 ?
C20 K1 C32 103.19(4) 2_666 2_666 ?
C20 K1 C37 139.78(4) 2_666 2_666 ?
C20 K1 C37 85.08(4) . 2_666 ?
C26 K1 C1 26.44(3) 2_666 2_666 ?
C26 K1 C2S 103.66(5) 2_666 . ?
C26 K1 C15 137.12(4) 2_666 . ?
C26 K1 C20 112.79(4) 2_666 . ?
C26 K1 C20 60.72(4) 2_666 2_666 ?
C26 K1 C32 44.65(4) 2_666 2_666 ?
C26 K1 C37 79.32(4) 2_666 2_666 ?
C27 K1 C1 44.95(4) 2_666 2_666 ?
C27 K1 C2S 100.45(5) 2_666 . ?
C27 K1 C15 126.49(4) 2_666 . ?
C27 K1 C20 85.24(4) 2_666 2_666 ?
C27 K1 C20 108.93(4) 2_666 . ?
C27 K1 C26 24.89(4) 2_666 2_666 ?
C27 K1 C32 25.90(4) 2_666 2_666 ?
C27 K1 C37 54.59(4) 2_666 2_666 ?
C32 K1 C1 51.70(4) 2_666 2_666 ?
C32 K1 C37 40.59(4) 2_666 2_666 ?
K1 O1 K1 95.91(4) . 2_666 ?
C1 O1 K1 131.25(9) . . ?
C1 O1 K1 120.43(9) . 2_666 ?
C8 N1 C9 109.93(13) . . ?
C8 N1 C13 107.43(13) . . ?
C13 N1 C9 109.91(14) . . ?
C21 N2 C20 111.01(12) . . ?
C25 N2 C20 110.50(13) . . ?
C25 N2 C21 110.72(13) . . ?
C32 N3 C33 110.06(12) . . ?
C37 N3 C32 112.32(12) . . ?
C37 N3 C33 109.55(13) . . ?
O1 C1 K1 39.56(6) . 2_666 ?
O1 C1 C2 111.76(12) . . ?
O1 C1 C14 106.99(11) . . ?
O1 C1 C26 109.40(12) . . ?
C2 C1 K1 130.96(9) . 2_666 ?
C14 C1 K1 117.52(9) . 2_666 ?
C14 C1 C2 108.34(12) . . ?
C14 C1 C26 114.09(12) . . ?
C26 C1 K1 70.53(8) . 2_666 ?
C26 C1 C2 106.33(11) . . ?
C6S C1S C2S 117.70(18) . . ?
C10S C1S C2S 123.12(18) . . ?
C10S C1S C6S 119.17(18) . . ?
C3 C2 C1 125.02(13) . . ?
C7 C2 C1 116.72(14) . . ?
C7 C2 C3 118.20(14) . . ?
K1 C2S H2S 94.6 . . ?
C1S C2S K1 108.66(12) . . ?
C1S C2S H2S 119.7 . . ?
C3S C2S K1 66.47(11) . . ?
C3S C2S C1S 120.62(19) . . ?
C3S C2S H2S 119.7 . . ?
C2 C3 C8 122.36(13) . . ?
C4 C3 C2 118.94(15) . . ?
C4 C3 C8 118.69(14) . . ?
K1 C3S H3S 81.9 . . ?
C2S C3S K1 89.76(12) . . ?
C2S C3S H3S 119.6 . . ?
C2S C3S C4S 120.75(19) . . ?
C4S C3S K1 98.25(13) . . ?
C4S C3S H3S 119.6 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.76(16) . . ?
C5 C4 H4 119.1 . . ?
C3S C4S H4S 119.9 . . ?
C5S C4S C3S 120.2(2) . . ?
C5S C4S H4S 119.9 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.41(15) . . ?
C6 C5 H5 120.3 . . ?
C4S C5S H5S 119.3 . . ?
C4S C5S C6S 121.5(2) . . ?
C6S C5S H5S 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.42(16) . . ?
C7 C6 H6 120.3 . . ?
C1S C6S C7S 118.46(18) . . ?
C5S C6S C1S 119.27(18) . . ?
C5S C6S C7S 122.26(18) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.20(16) . . ?
C6 C7 H7 118.9 . . ?
C6S C7S H7S 119.8 . . ?
C8S C7S C6S 120.43(18) . . ?
C8S C7S H7S 119.8 . . ?
N1 C8 C3 114.88(13) . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C3 C8 H8A 108.5 . . ?
C3 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C7S C8S H8S 119.8 . . ?
C7S C8S C9S 120.30(19) . . ?
C9S C8S H8S 119.8 . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
N1 C9 C10 112.32(15) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8S C9S H9S 119.6 . . ?
C10S C9S C8S 120.7(2) . . ?
C10S C9S H9S 119.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.47(15) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C1S C10S H10S 119.5 . . ?
C9S C10S C1S 120.93(19) . . ?
C9S C10S H10S 119.5 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.54(17) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.66(16) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N1 C13 C12 111.81(15) . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C1 122.22(14) . . ?
C19 C14 C1 120.13(13) . . ?
C19 C14 C15 117.09(14) . . ?
C14 C15 K1 84.43(9) . . ?
C14 C15 C20 124.72(14) . . ?
C16 C15 K1 108.31(10) . . ?
C16 C15 C14 118.66(15) . . ?
C16 C15 C20 116.62(14) . . ?
C20 C15 K1 78.05(9) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.65(15) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.07(15) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.21(16) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 118.4 . . ?
C18 C19 C14 123.28(15) . . ?
C18 C19 H19 118.4 . . ?
K1 C20 K1 66.82(3) 2_666 . ?
K1 C20 H20A 34.8 . . ?
K1 C20 H20A 60.2 2_666 . ?
K1 C20 H20B 108.8 . . ?
K1 C20 H20B 48.0 2_666 . ?
N2 C20 K1 134.87(10) . . ?
N2 C20 K1 128.49(10) . 2_666 ?
N2 C20 C15 112.73(13) . . ?
N2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C15 C20 K1 118.34(9) . 2_666 ?
C15 C20 K1 76.27(8) . . ?
C15 C20 H20A 109.0 . . ?
C15 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
N2 C21 C22 111.22(14) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.85(15) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.37(15) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 110.96(15) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N2 C25 C24 111.18(14) . . ?
N2 C25 H25A 109.4 . . ?
N2 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C1 C26 K1 83.03(8) . 2_666 ?
C27 C26 K1 76.21(9) . 2_666 ?
C27 C26 C1 120.54(13) . . ?
C31 C26 K1 111.95(10) . 2_666 ?
C31 C26 C1 121.56(13) . . ?
C31 C26 C27 117.90(14) . . ?
C26 C27 K1 78.89(8) . 2_666 ?
C26 C27 C32 122.46(13) . . ?
C28 C27 K1 111.37(10) . 2_666 ?
C28 C27 C26 118.93(14) . . ?
C28 C27 C32 118.48(13) . . ?
C32 C27 K1 84.29(9) . 2_666 ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.95(15) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.40(15) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.40(15) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 118.8 . . ?
C30 C31 C26 122.42(14) . . ?
C30 C31 H31 118.8 . . ?
K1 C32 H32A 50.0 2_666 . ?
K1 C32 H32B 148.7 2_666 . ?
N3 C32 K1 104.63(9) . 2_666 ?
N3 C32 C27 114.56(13) . . ?
N3 C32 H32A 109.8 . . ?
N3 C32 H32B 104.3 . . ?
C27 C32 K1 69.82(8) . 2_666 ?
C27 C32 H32A 111.6 . . ?
C27 C32 H32B 107.9 . . ?
H32A C32 H32B 108.3 . . ?
N3 C33 H33A 109.4 . . ?
N3 C33 H33B 109.4 . . ?
N3 C33 C34 111.14(14) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.52(15) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 C36 110.66(15) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.83(15) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
K1 C37 H37A 62.2 2_666 . ?
K1 C37 H37B 52.0 2_666 . ?
N3 C37 K1 102.46(9) . 2_666 ?
N3 C37 C36 110.40(14) . . ?
N3 C37 H37A 109.6 . . ?
N3 C37 H37B 109.6 . . ?
C36 C37 K1 146.70(11) . 2_666 ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
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
K1 O1 2.5251(11) . ?
K1 O1 2.5742(11) 2_666 ?
K1 C1 3.4849(16) 2_666 ?
K1 C2S 3.396(2) . ?
K1 C3S 3.1136(19) . ?
K1 C15 3.4191(16) . ?
K1 C20 3.4434(16) . ?
K1 C20 3.4342(16) 2_666 ?
K1 C26 3.3101(16) 2_666 ?
K1 C27 3.2761(15) 2_666 ?
K1 C32 3.4729(16) 2_666 ?
K1 C37 3.5231(17) 2_666 ?
O1 K1 2.5742(11) 2_666 ?
O1 C1 1.3828(18) . ?
N1 C8 1.467(2) . ?
N1 C9 1.471(2) . ?
N1 C13 1.471(2) . ?
N2 C20 1.4699(19) . ?
N2 C21 1.464(2) . ?
N2 C25 1.457(2) . ?
N3 C32 1.4622(19) . ?
N3 C33 1.463(2) . ?
N3 C37 1.460(2) . ?
C1 K1 3.4849(16) 2_666 ?
C1 C2 1.574(2) . ?
C1 C14 1.563(2) . ?
C1 C26 1.563(2) . ?
C1S C2S 1.435(3) . ?
C1S C6S 1.415(2) . ?
C1S C10S 1.404(3) . ?
C2 C3 1.416(2) . ?
C2 C7 1.388(2) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.369(3) . ?
C3 C4 1.393(2) . ?
C3 C8 1.516(2) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.353(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.413(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(2) . ?
C6S C7S 1.424(3) . ?
C7 H7 0.9500 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.367(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8S H8S 0.9500 . ?
C8S C9S 1.396(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(3) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.357(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(3) . ?
C10S H10S 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.423(2) . ?
C14 C19 1.396(2) . ?
C15 C16 1.397(2) . ?
C15 C20 1.525(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C19 H19 0.9500 . ?
C20 K1 3.4341(16) 2_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.3101(16) 2_666 ?
C26 C27 1.420(2) . ?
C26 C31 1.392(2) . ?
C27 K1 3.2760(15) 2_666 ?
C27 C28 1.395(2) . ?
C27 C32 1.524(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(2) . ?
C31 H31 0.9500 . ?
C32 K1 3.4730(16) 2_666 ?
C32 H32A 0.9676 . ?
C32 H32B 0.9815 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.519(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.527(2) . ?
C37 K1 3.5232(17) 2_666 ?
C37 H37A 0.9900 . ?
C37 H37B 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
K1 O1 C1 K1 132.37(14) . . . 2_666 ?
K1 O1 C1 C2 -98.95(13) . . . . ?
K1 O1 C1 C2 128.68(10) 2_666 . . . ?
K1 O1 C1 C14 -112.88(10) 2_666 . . . ?
K1 O1 C1 C14 19.50(16) . . . . ?
K1 O1 C1 C26 11.19(14) 2_666 . . . ?
K1 O1 C1 C26 143.56(9) . . . . ?
K1 C1 C2 C3 -123.46(14) 2_666 . . . ?
K1 C1 C2 C7 53.83(17) 2_666 . . . ?
K1 C1 C14 C15 7.95(18) 2_666 . . . ?
K1 C1 C14 C19 -163.27(11) 2_666 . . . ?
K1 C1 C26 C27 69.46(12) 2_666 . . . ?
K1 C1 C26 C31 -111.52(14) 2_666 . . . ?
K1 C2S C3S C4S -99.46(18) . . . . ?
K1 C3S C4S C5S -94.53(19) . . . . ?
K1 C15 C16 C17 -95.49(17) . . . . ?
K1 C15 C20 K1 53.69(7) . . . 2_666 ?
K1 C15 C20 N2 -133.25(12) . . . . ?
K1 C26 C27 C28 -108.41(14) 2_666 . . . ?
K1 C26 C27 C32 75.81(13) 2_666 . . . ?
K1 C26 C31 C30 85.52(16) 2_666 . . . ?
K1 C27 C28 C29 -88.34(17) 2_666 . . . ?
K1 C27 C32 N3 -97.35(12) 2_666 . . . ?
O1 C1 C2 C3 -164.64(13) . . . . ?
O1 C1 C2 C7 12.65(18) . . . . ?
O1 C1 C14 C15 49.38(18) . . . . ?
O1 C1 C14 C19 -121.84(15) . . . . ?
O1 C1 C26 K1 -7.53(10) . . . 2_666 ?
O1 C1 C26 C27 61.92(17) . . . . ?
O1 C1 C26 C31 -119.05(15) . . . . ?
N1 C9 C10 C11 -56.7(2) . . . . ?
N2 C21 C22 C23 56.27(19) . . . . ?
N3 C33 C34 C35 55.8(2) . . . . ?
C1 C2 C3 C4 174.57(14) . . . . ?
C1 C2 C3 C8 -4.4(2) . . . . ?
C1 C2 C7 C6 -174.92(14) . . . . ?
C1 C14 C15 K1 -62.63(13) . . . . ?
C1 C14 C15 C16 -170.47(14) . . . . ?
C1 C14 C15 C20 8.7(2) . . . . ?
C1 C14 C19 C18 172.43(14) . . . . ?
C1 C26 C27 K1 -73.15(12) . . . 2_666 ?
C1 C26 C27 C28 178.44(14) . . . . ?
C1 C26 C27 C32 2.7(2) . . . . ?
C1 C26 C31 C30 -179.09(15) . . . . ?
C1S C2S C3S K1 98.50(16) . . . . ?
C1S C2S C3S C4S -1.0(3) . . . . ?
C1S C6S C7S C8S -0.1(3) . . . . ?
C2 C1 C14 C15 170.03(13) . . . . ?
C2 C1 C14 C19 -1.20(19) . . . . ?
C2 C1 C26 K1 -128.38(10) . . . 2_666 ?
C2 C1 C26 C27 -58.93(17) . . . . ?
C2 C1 C26 C31 120.09(15) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C2 C3 C8 N1 -152.62(14) . . . . ?
C2S C1S C6S C5S 0.6(2) . . . . ?
C2S C1S C6S C7S 179.52(17) . . . . ?
C2S C1S C10S C9S -179.42(19) . . . . ?
C2S C3S C4S C5S 0.1(3) . . . . ?
C3 C2 C7 C6 2.6(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C3S C4S C5S C6S 1.1(3) . . . . ?
C4 C3 C8 N1 28.4(2) . . . . ?
C4 C5 C6 C7 -1.4(2) . . . . ?
C4S C5S C6S C1S -1.4(3) . . . . ?
C4S C5S C6S C7S 179.67(19) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C5S C6S C7S C8S 178.80(19) . . . . ?
C6S C1S C2S K1 73.75(17) . . . . ?
C6S C1S C2S C3S 0.6(3) . . . . ?
C6S C1S C10S C9S -0.3(3) . . . . ?
C6S C7S C8S C9S -0.2(3) . . . . ?
C7 C2 C3 C4 -2.7(2) . . . . ?
C7 C2 C3 C8 178.38(14) . . . . ?
C7S C8S C9S C10S 0.3(3) . . . . ?
C8 N1 C9 C10 175.58(14) . . . . ?
C8 N1 C13 C12 -177.30(15) . . . . ?
C8 C3 C4 C5 179.86(15) . . . . ?
C8S C9S C10S C1S 0.0(3) . . . . ?
C9 N1 C8 C3 67.81(17) . . . . ?
C9 N1 C13 C12 -57.71(19) . . . . ?
C9 C10 C11 C12 54.8(2) . . . . ?
C10 C11 C12 C13 -55.3(2) . . . . ?
C10S C1S C2S K1 -107.17(17) . . . . ?
C10S C1S C2S C3S 179.68(18) . . . . ?
C10S C1S C6S C5S -178.56(17) . . . . ?
C10S C1S C6S C7S 0.4(3) . . . . ?
C11 C12 C13 N1 57.7(2) . . . . ?
C13 N1 C8 C3 -172.62(13) . . . . ?
C13 N1 C9 C10 57.53(18) . . . . ?
C14 C1 C2 C3 77.73(17) . . . . ?
C14 C1 C2 C7 -104.99(15) . . . . ?
C14 C1 C26 K1 112.26(11) . . . 2_666 ?
C14 C1 C26 C27 -178.28(13) . . . . ?
C14 C1 C26 C31 0.7(2) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C14 C15 C20 K1 -20.80(19) . . . 2_666 ?
C14 C15 C20 K1 -74.49(14) . . . . ?
C14 C15 C20 N2 152.26(15) . . . . ?
C15 C14 C19 C18 0.8(2) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C15 C20 K1 158.36(11) . . . 2_666 ?
C16 C15 C20 K1 104.66(13) . . . . ?
C16 C15 C20 N2 -28.6(2) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C14 -1.8(3) . . . . ?
C19 C14 C15 K1 108.85(13) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
C19 C14 C15 C20 -179.85(14) . . . . ?
C20 N2 C21 C22 177.25(14) . . . . ?
C20 N2 C25 C24 -176.91(14) . . . . ?
C20 C15 C16 C17 178.98(15) . . . . ?
C21 N2 C20 K1 -169.56(11) . . . . ?
C21 N2 C20 K1 95.73(14) . . . 2_666 ?
C21 N2 C20 C15 -76.46(16) . . . . ?
C21 N2 C25 C24 59.66(17) . . . . ?
C21 C22 C23 C24 -52.7(2) . . . . ?
C22 C23 C24 C25 52.8(2) . . . . ?
C23 C24 C25 N2 -56.60(19) . . . . ?
C25 N2 C20 K1 -27.52(17) . . . 2_666 ?
C25 N2 C20 K1 67.19(17) . . . . ?
C25 N2 C20 C15 160.28(13) . . . . ?
C25 N2 C21 C22 -59.62(18) . . . . ?
C26 C1 C2 C3 -45.32(19) . . . . ?
C26 C1 C2 C7 131.97(14) . . . . ?
C26 C1 C14 C15 -71.75(18) . . . . ?
C26 C1 C14 C19 117.02(15) . . . . ?
C26 C27 C28 C29 0.5(2) . . . . ?
C26 C27 C32 K1 -72.96(13) . . . 2_666 ?
C26 C27 C32 N3 -170.30(13) . . . . ?
C27 C26 C31 C30 0.0(2) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C27 C32 K1 111.25(14) . . . 2_666 ?
C28 C27 C32 N3 13.9(2) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C26 0.8(3) . . . . ?
C31 C26 C27 K1 107.79(13) . . . 2_666 ?
C31 C26 C27 C28 -0.6(2) . . . . ?
C31 C26 C27 C32 -176.39(14) . . . . ?
C32 N3 C33 C34 174.61(14) . . . . ?
C32 N3 C37 K1 -0.33(13) . . . 2_666 ?
C32 N3 C37 C36 -174.89(14) . . . . ?
C32 C27 C28 C29 176.46(15) . . . . ?
C33 N3 C32 K1 122.68(11) . . . 2_666 ?
C33 N3 C32 C27 -163.15(13) . . . . ?
C33 N3 C37 K1 -122.96(10) . . . 2_666 ?
C33 N3 C37 C36 62.48(17) . . . . ?
C33 C34 C35 C36 -50.6(2) . . . . ?
C34 C35 C36 C37 51.6(2) . . . . ?
C35 C36 C37 K1 131.67(19) . . . 2_666 ?
C35 C36 C37 N3 -58.0(2) . . . . ?
C37 N3 C32 K1 0.34(14) . . . 2_666 ?
C37 N3 C32 C27 74.51(17) . . . . ?
C37 N3 C33 C34 -61.42(17) . . . . ?
