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#$Date: 2025-07-06 20:08:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717941.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_7717941
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         'C90 H118 K2 N8 O2'
_chemical_formula_sum            'C90 H118 K2 N8 O2'
_chemical_formula_weight         1422.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                117.7860(10)
_cell_angle_beta                 103.1450(10)
_cell_angle_gamma                95.3970(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1575(2)
_cell_length_b                   13.7797(3)
_cell_length_c                   13.9883(3)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.37
_cell_volume                     1963.69(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22435
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.058
_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  0.3714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0683 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8577.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8557
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0422
_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)+(0.0445P)²+0.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7152
_reflns_number_total             8557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03326d2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7717941--7717948.cif.'
_cod_database_code               7717941
_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   0.974
_shelx_estimated_absorpt_t_min   0.958
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10'-C11' \\sim C11-C10
 with sigma of 0.02
 N1-C9 \\sim N1'-C9'
 with sigma of 0.02
 C11'-C12' \\sim C11-C12
 with sigma of 0.02
 C9'-C10' \\sim C10-C9
 with sigma of 0.02
 C12-C13 \\sim C13'-C12'
 with sigma of 0.02
 N1-C13 \\sim N1'-C13'
 with sigma of 0.02
 N1'-C8 \\sim N1-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13') = Uanis(C13)
Uanis(C9) = Uanis(C9')
Uanis(C10') = Uanis(C10)
Uanis(N1) = Uanis(N1')
Uanis(C12') = Uanis(C12)
Uanis(C11) = Uanis(C11')
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(N1')=Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(C10')=Sof(H10C)=
 Sof(H10D)=Sof(C11')=Sof(H11C)=Sof(H11D)=Sof(C12')=Sof(H12C)=Sof(H12D)=
 Sof(C13')=Sof(H13C)=Sof(H13D)=1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(N1)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C9'(H9'A,H9'B),
  C10'(H10C,H10D), C11'(H11C,H11D), C12'(H12C,H12D), C13'(H13C,H13D)
5.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C3S(H3S), C4(H4), C4S(H4S), C5(H5), C5S(H5S), C6(H6), C6S(H6S),
 C7(H7), C16(H16), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29), C30(H30),
 C31(H31)
5.c Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C8S(H8SA,H8SB,H8SC)
;
_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 0.57078(3) 0.59281(3) 0.45337(3) 0.02688(9) Uani 1 1 d . . . . .
O1 O 0.57729(9) 0.59649(8) 0.63771(8) 0.0235(2) Uani 1 1 d . . . . .
N1S N 0.57798(15) 0.82741(14) 0.25699(14) 0.0481(4) Uani 1 1 d . . . . .
N2 N 0.76603(11) 0.32913(11) 0.48642(11) 0.0290(3) Uani 1 1 d . . . . .
N3 N 0.35961(10) 0.59767(10) 0.84664(10) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.66897(12) 0.63486(12) 0.73499(12) 0.0219(3) Uani 1 1 d . . . . .
C1S C 0.62325(15) 0.83001(13) 0.35734(15) 0.0340(4) Uani 1 1 d . . . . .
C2 C 0.67510(12) 0.75919(12) 0.82705(12) 0.0222(3) Uani 1 1 d . . . . .
C2S C 0.56378(15) 0.85886(14) 0.43865(16) 0.0358(4) Uani 1 1 d . . . . .
H2S H 0.4906 0.8769 0.4240 0.043 Uiso 1 1 calc R U . . .
C3 C 0.73880(13) 0.81272(13) 0.94345(13) 0.0245(3) Uani 1 1 d . . . . .
C3S C 0.61061(16) 0.86110(15) 0.53907(16) 0.0392(4) Uani 1 1 d . . . . .
H3S H 0.5690 0.8812 0.5928 0.047 Uiso 1 1 calc R U . . .
C4 C 0.72618(14) 0.91870(13) 1.01745(13) 0.0302(3) Uani 1 1 d . . . . .
H4 H 0.7681 0.9542 1.0960 0.036 Uiso 1 1 calc R U . . .
C4S C 0.71619(17) 0.83497(15) 0.56388(16) 0.0414(4) Uani 1 1 d . . . . .
H4S H 0.7470 0.8359 0.6332 0.050 Uiso 1 1 calc R U . . .
C5 C 0.65402(15) 0.97388(13) 0.97953(14) 0.0334(4) Uani 1 1 d . . . . .
H5 H 0.6451 1.0454 1.0318 0.040 Uiso 1 1 calc R U . . .
C5S C 0.77597(16) 0.80748(15) 0.48563(17) 0.0423(4) Uani 1 1 d . . . . .
H5S H 0.8493 0.7901 0.5018 0.051 Uiso 1 1 calc R U . . .
C6 C 0.59499(14) 0.92384(13) 0.86477(14) 0.0306(3) Uani 1 1 d . . . . .
H6 H 0.5470 0.9617 0.8373 0.037 Uiso 1 1 calc R U . . .
C6S C 0.73164(16) 0.80474(14) 0.38456(16) 0.0395(4) Uani 1 1 d . . . . .
H6S H 0.7748 0.7855 0.3322 0.047 Uiso 1 1 calc R U . . .
C7 C 0.60666(13) 0.81796(13) 0.79035(13) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.5665 0.7845 0.7117 0.030 Uiso 1 1 calc R U . . .
C7S C 0.4681(2) 0.85612(17) 0.23377(19) 0.0581(6) Uani 1 1 d . . . . .
H7SA H 0.4086 0.8068 0.2384 0.087 Uiso 1 1 calc R U . . .
H7SB H 0.4465 0.8463 0.1574 0.087 Uiso 1 1 calc R U . . .
H7SC H 0.4744 0.9348 0.2897 0.087 Uiso 1 1 calc R U . . .
C8 C 0.81922(13) 0.75685(14) 0.99105(14) 0.0297(3) Uani 1 1 d D . . . .
H8AA H 0.7728 0.7100 1.0108 0.036 Uiso 0.8126(17) 1 calc R U P A 1
H8AB H 0.8487 0.7054 0.9302 0.036 Uiso 0.8126(17) 1 calc R U P A 1
H8BC H 0.8749 0.7309 0.9480 0.036 Uiso 0.1874(17) 1 calc R U P A 2
H8BD H 0.7746 0.6919 0.9894 0.036 Uiso 0.1874(17) 1 calc R U P A 2
C8S C 0.6354(2) 0.78690(19) 0.17053(18) 0.0614(6) Uani 1 1 d . . . . .
H8SA H 0.7135 0.8352 0.2003 0.092 Uiso 1 1 calc R U . . .
H8SB H 0.5905 0.7887 0.1039 0.092 Uiso 1 1 calc R U . . .
H8SC H 0.6411 0.7093 0.1488 0.092 Uiso 1 1 calc R U . . .
C14 C 0.78238(13) 0.63247(13) 0.69964(13) 0.0247(3) Uani 1 1 d . . . . .
C15 C 0.79364(14) 0.53740(13) 0.60402(14) 0.0282(3) Uani 1 1 d . . . . .
C16 C 0.88730(16) 0.54898(15) 0.56470(16) 0.0373(4) Uani 1 1 d . . . . .
H16 H 0.8936 0.4862 0.4990 0.045 Uiso 1 1 calc R U . . .
C17 C 0.97120(17) 0.64875(15) 0.61824(18) 0.0427(5) Uani 1 1 d . . . . .
H17 H 1.0338 0.6539 0.5895 0.051 Uiso 1 1 calc R U . . .
C18 C 0.96309(15) 0.73982(15) 0.71288(17) 0.0372(4) Uani 1 1 d . . . . .
H18 H 1.0210 0.8082 0.7516 0.045 Uiso 1 1 calc R U . . .
C19 C 0.86880(13) 0.73108(14) 0.75174(14) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.8632 0.7953 0.8167 0.035 Uiso 1 1 calc R U . . .
C20 C 0.70936(14) 0.42215(13) 0.53763(13) 0.0284(3) Uani 1 1 d . . . . .
H20A H 0.6727 0.4109 0.5892 0.034 Uiso 1 1 calc R U . . .
H20B H 0.6471 0.4203 0.4768 0.034 Uiso 1 1 calc R U . . .
C21 C 0.83149(15) 0.30595(14) 0.57202(15) 0.0339(4) Uani 1 1 d . . . . .
H21A H 0.7777 0.2829 0.6052 0.041 Uiso 1 1 calc R U . . .
H21B H 0.8889 0.3755 0.6338 0.041 Uiso 1 1 calc R U . . .
C22 C 0.89434(16) 0.21273(15) 0.52020(17) 0.0408(4) Uani 1 1 d . . . . .
H22A H 0.9535 0.2387 0.4937 0.049 Uiso 1 1 calc R U . . .
H22B H 0.9348 0.1962 0.5789 0.049 Uiso 1 1 calc R U . . .
C23 C 0.80989(17) 0.10602(16) 0.42115(19) 0.0493(5) Uani 1 1 d . . . . .
H23A H 0.8534 0.0497 0.3837 0.059 Uiso 1 1 calc R U . . .
H23B H 0.7579 0.0734 0.4492 0.059 Uiso 1 1 calc R U . . .
C24 C 0.73850(17) 0.13269(16) 0.33641(17) 0.0448(5) Uani 1 1 d . . . . .
H24A H 0.6782 0.0646 0.2762 0.054 Uiso 1 1 calc R U . . .
H24B H 0.7893 0.1546 0.3001 0.054 Uiso 1 1 calc R U . . .
C25 C 0.68061(15) 0.22831(14) 0.39431(15) 0.0363(4) Uani 1 1 d . . . . .
H25A H 0.6369 0.2460 0.3378 0.044 Uiso 1 1 calc R U . . .
H25B H 0.6247 0.2039 0.4248 0.044 Uiso 1 1 calc R U . . .
C26 C 0.65123(12) 0.56147(12) 0.79000(12) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.55392(12) 0.55844(12) 0.82961(12) 0.0218(3) Uani 1 1 d . . . . .
C28 C 0.54332(13) 0.49539(12) 0.88241(12) 0.0246(3) Uani 1 1 d . . . . .
H28 H 0.4783 0.4934 0.9090 0.029 Uiso 1 1 calc R U . . .
C29 C 0.62456(14) 0.43538(13) 0.89746(13) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.6157 0.3938 0.9347 0.034 Uiso 1 1 calc R U . . .
C30 C 0.71849(14) 0.43675(13) 0.85767(13) 0.0292(3) Uani 1 1 d . . . . .
H30 H 0.7743 0.3953 0.8664 0.035 Uiso 1 1 calc R U . . .
C31 C 0.73068(13) 0.49913(13) 0.80488(13) 0.0261(3) Uani 1 1 d . . . . .
H31 H 0.7956 0.4994 0.7778 0.031 Uiso 1 1 calc R U . . .
C32 C 0.46541(12) 0.62838(12) 0.82396(12) 0.0229(3) Uani 1 1 d . . . . .
H32A H 0.5025 0.7088 0.8797 0.028 Uiso 1 1 calc R U . . .
H32B H 0.4436 0.6202 0.7475 0.028 Uiso 1 1 calc R U . . .
C33 C 0.28408(13) 0.49139(13) 0.75146(13) 0.0278(3) Uani 1 1 d . . . . .
H33A H 0.3282 0.4317 0.7327 0.033 Uiso 1 1 calc R U . . .
H33B H 0.2575 0.4998 0.6839 0.033 Uiso 1 1 calc R U . . .
C34 C 0.17913(14) 0.45688(15) 0.78059(15) 0.0359(4) Uani 1 1 d . . . . .
H34A H 0.1284 0.3856 0.7146 0.043 Uiso 1 1 calc R U . . .
H34B H 0.2055 0.4437 0.8450 0.043 Uiso 1 1 calc R U . . .
C35 C 0.11077(15) 0.54811(16) 0.81203(16) 0.0412(4) Uani 1 1 d . . . . .
H35A H 0.0493 0.5291 0.8404 0.049 Uiso 1 1 calc R U . . .
H35B H 0.0729 0.5521 0.7438 0.049 Uiso 1 1 calc R U . . .
C36 C 0.19077(14) 0.66182(15) 0.90301(15) 0.0360(4) Uani 1 1 d . . . . .
H36A H 0.2166 0.6621 0.9756 0.043 Uiso 1 1 calc R U . . .
H36B H 0.1474 0.7217 0.9146 0.043 Uiso 1 1 calc R U . . .
C37 C 0.29654(14) 0.68732(14) 0.87046(14) 0.0292(3) Uani 1 1 d . . . . .
H37A H 0.2714 0.6951 0.8024 0.035 Uiso 1 1 calc R U . . .
H37B H 0.3487 0.7597 0.9333 0.035 Uiso 1 1 calc R U . . .
N1 N 0.91729(15) 0.83114(14) 1.08929(15) 0.0272(4) Uani 0.8126(17) 1 d D . P A 1
C9 C 0.99836(17) 0.88933(17) 1.05928(17) 0.0313(4) Uani 0.8126(17) 1 d D . P A 1
H9A H 0.9585 0.9352 1.0318 0.038 Uiso 0.8126(17) 1 calc R U P A 1
H9B H 1.0220 0.8327 0.9966 0.038 Uiso 0.8126(17) 1 calc R U P A 1
C10 C 1.10574(19) 0.9653(2) 1.1589(2) 0.0430(5) Uani 0.8126(17) 1 d D . P A 1
H10A H 1.0833 1.0257 1.2198 0.052 Uiso 0.8126(17) 1 calc R U P A 1
H10B H 1.1590 1.0012 1.1344 0.052 Uiso 0.8126(17) 1 calc R U P A 1
C11 C 1.1673(2) 0.8974(2) 1.2043(2) 0.0481(6) Uani 0.8126(17) 1 d D . P A 1
H11A H 1.1966 0.8417 1.1461 0.058 Uiso 0.8126(17) 1 calc R U P A 1
H11B H 1.2343 0.9482 1.2725 0.058 Uiso 0.8126(17) 1 calc R U P A 1
C12 C 1.0827(2) 0.8371(2) 1.23450(19) 0.0477(6) Uani 0.8126(17) 1 d D . P A 1
H12A H 1.0594 0.8932 1.2979 0.057 Uiso 0.8126(17) 1 calc R U P A 1
H12B H 1.1209 0.7891 1.2599 0.057 Uiso 0.8126(17) 1 calc R U P A 1
C13 C 0.9752(2) 0.76401(18) 1.13213(18) 0.0360(5) Uani 0.8126(17) 1 d D . P A 1
H13A H 0.9981 0.7044 1.0710 0.043 Uiso 0.8126(17) 1 calc R U P A 1
H13B H 0.9202 0.7268 1.1541 0.043 Uiso 0.8126(17) 1 calc R U P A 1
N1' N 0.8874(7) 0.8603(6) 1.1243(6) 0.0272(4) Uani 0.1874(17) 1 d D . P A 2
C9' C 0.9810(7) 0.9445(7) 1.1354(8) 0.0313(4) Uani 0.1874(17) 1 d D . P A 2
H9'A H 1.0103 1.0064 1.2155 0.038 Uiso 0.1874(17) 1 calc R U P A 2
H9'B H 0.9484 0.9770 1.0884 0.038 Uiso 0.1874(17) 1 calc R U P A 2
C10' C 1.0817(8) 0.8977(9) 1.1002(10) 0.0430(5) Uani 0.1874(17) 1 d D . P A 2
H10C H 1.1433 0.9594 1.1143 0.052 Uiso 0.1874(17) 1 calc R U P A 2
H10D H 1.0554 0.8416 1.0180 0.052 Uiso 0.1874(17) 1 calc R U P A 2
C11' C 1.1312(9) 0.8408(9) 1.1689(10) 0.0481(6) Uani 0.1874(17) 1 d D . P A 2
H11C H 1.1929 0.8051 1.1412 0.058 Uiso 0.1874(17) 1 calc R U P A 2
H11D H 1.1660 0.8988 1.2501 0.058 Uiso 0.1874(17) 1 calc R U P A 2
C12' C 1.0377(9) 0.7542(9) 1.1564(9) 0.0477(6) Uani 0.1874(17) 1 d D . P A 2
H12C H 1.0688 0.7235 1.2057 0.057 Uiso 0.1874(17) 1 calc R U P A 2
H12D H 1.0094 0.6913 1.0768 0.057 Uiso 0.1874(17) 1 calc R U P A 2
C13' C 0.9374(8) 0.8071(8) 1.1898(8) 0.0360(5) Uani 0.1874(17) 1 d D . P A 2
H13C H 0.8751 0.7480 1.1792 0.043 Uiso 0.1874(17) 1 calc R U P A 2
H13D H 0.9654 0.8649 1.2716 0.043 Uiso 0.1874(17) 1 calc R U P A 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 0.0000 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 83.75(3) . 2_666 ?
O1 K1 C1 100.05(3) . 2_666 ?
O1 K1 C1 19.33(3) 2_666 2_666 ?
O1 K1 C3S 100.39(4) . . ?
O1 K1 C3S 146.67(4) 2_666 . ?
O1 K1 C4S 96.25(4) . . ?
O1 K1 C4S 171.45(4) 2_666 . ?
O1 K1 C5S 161.05(4) 2_666 . ?
O1 K1 C5S 113.85(4) . . ?
O1 K1 C15 98.35(4) 2_666 . ?
O1 K1 C15 56.02(3) . . ?
O1 K1 C20 74.65(3) . 2_666 ?
O1 K1 C20 73.06(4) 2_666 . ?
O1 K1 C20 57.60(3) 2_666 2_666 ?
O1 K1 C20 56.79(3) . . ?
O1 K1 C26 45.08(3) 2_666 2_666 ?
O1 K1 C26 124.01(3) . 2_666 ?
O1 K1 C27 59.68(3) 2_666 2_666 ?
O1 K1 C27 143.43(4) . 2_666 ?
O1 K1 C33 96.99(3) 2_666 2_666 ?
O1 K1 C33 140.21(4) . 2_666 ?
C3S K1 C1 131.81(4) . 2_666 ?
C3S K1 C5S 41.03(4) . . ?
C3S K1 C15 111.46(5) . . ?
C3S K1 C20 91.30(4) . 2_666 ?
C3S K1 C20 136.53(5) . . ?
C3S K1 C26 111.60(4) . 2_666 ?
C3S K1 C27 109.91(4) . 2_666 ?
C3S K1 C33 100.15(4) . 2_666 ?
C4S K1 C1 155.00(4) . 2_666 ?
C4S K1 C3S 24.92(5) . . ?
C4S K1 C5S 23.32(5) . . ?
C4S K1 C15 88.64(4) . . ?
C4S K1 C20 114.11(5) . 2_666 ?
C4S K1 C20 114.09(5) . . ?
C4S K1 C26 130.73(4) . 2_666 ?
C4S K1 C27 119.82(4) . 2_666 ?
C4S K1 C33 88.50(4) . 2_666 ?
C5S K1 C1 145.96(4) . 2_666 ?
C5S K1 C20 109.85(4) . . ?
C5S K1 C33 65.18(4) . 2_666 ?
C15 K1 C1 116.20(4) . 2_666 ?
C15 K1 C5S 86.82(4) . . ?
C15 K1 C20 25.46(4) . . ?
C15 K1 C20 127.95(4) . 2_666 ?
C15 K1 C33 84.76(4) . 2_666 ?
C20 K1 C1 53.58(4) 2_666 2_666 ?
C20 K1 C1 90.75(4) . 2_666 ?
C20 K1 C5S 131.68(4) 2_666 . ?
C20 K1 C20 113.19(3) 2_666 . ?
C20 K1 C33 138.21(4) 2_666 2_666 ?
C20 K1 C33 85.21(4) . 2_666 ?
C26 K1 C1 26.00(3) 2_666 2_666 ?
C26 K1 C5S 120.60(4) 2_666 . ?
C26 K1 C15 135.71(4) 2_666 . ?
C26 K1 C20 111.71(4) 2_666 . ?
C26 K1 C20 60.43(4) 2_666 2_666 ?
C26 K1 C33 78.06(3) 2_666 2_666 ?
C27 K1 C1 44.09(3) 2_666 2_666 ?
C27 K1 C5S 102.50(4) 2_666 . ?
C27 K1 C15 125.30(4) 2_666 . ?
C27 K1 C20 84.44(4) 2_666 2_666 ?
C27 K1 C20 107.84(4) 2_666 . ?
C27 K1 C26 24.35(3) 2_666 2_666 ?
C27 K1 C33 53.84(4) 2_666 2_666 ?
C33 K1 C1 90.97(3) 2_666 2_666 ?
K1 O1 K1 96.25(3) . 2_666 ?
C1 O1 K1 130.40(8) . . ?
C1 O1 K1 122.45(8) . 2_666 ?
C1S N1S C7S 119.85(17) . . ?
C1S N1S C8S 120.13(18) . . ?
C7S N1S C8S 119.82(18) . . ?
C21 N2 C20 110.88(12) . . ?
C25 N2 C20 110.55(12) . . ?
C25 N2 C21 110.71(13) . . ?
C33 N3 C32 111.84(11) . . ?
C33 N3 C37 109.60(12) . . ?
C37 N3 C32 109.78(11) . . ?
O1 C1 K1 38.22(6) . 2_666 ?
O1 C1 C2 111.76(11) . . ?
O1 C1 C14 106.77(11) . . ?
O1 C1 C26 109.39(11) . . ?
C2 C1 K1 130.72(8) . 2_666 ?
C14 C1 K1 116.79(9) . 2_666 ?
C14 C1 C2 108.78(11) . . ?
C26 C1 K1 71.93(7) . 2_666 ?
C26 C1 C2 105.96(11) . . ?
C26 C1 C14 114.27(11) . . ?
N1S C1S C2S 121.42(16) . . ?
N1S C1S C6S 121.74(16) . . ?
C2S C1S C6S 116.84(16) . . ?
C3 C2 C1 125.53(12) . . ?
C7 C2 C1 116.30(13) . . ?
C7 C2 C3 118.07(13) . . ?
C1S C2S H2S 119.7 . . ?
C3S C2S C1S 120.64(16) . . ?
C3S C2S H2S 119.7 . . ?
C2 C3 C8 121.96(13) . . ?
C4 C3 C2 119.22(14) . . ?
C4 C3 C8 118.80(14) . . ?
K1 C3S H3S 98.3 . . ?
C2S C3S K1 101.25(11) . . ?
C2S C3S H3S 119.1 . . ?
C2S C3S C4S 121.80(16) . . ?
C4S C3S K1 70.35(10) . . ?
C4S C3S H3S 119.1 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.61(15) . . ?
C5 C4 H4 119.2 . . ?
K1 C4S H4S 90.9 . . ?
C3S C4S K1 84.73(11) . . ?
C3S C4S H4S 120.9 . . ?
C5S C4S K1 94.38(12) . . ?
C5S C4S C3S 118.30(17) . . ?
C5S C4S H4S 120.9 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.44(15) . . ?
C6 C5 H5 120.3 . . ?
K1 C5S H5S 106.6 . . ?
C4S C5S K1 62.30(10) . . ?
C4S C5S H5S 119.3 . . ?
C6S C5S K1 100.62(11) . . ?
C6S C5S C4S 121.31(17) . . ?
C6S C5S H5S 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.36(14) . . ?
C7 C6 H6 120.3 . . ?
C1S C6S H6S 119.4 . . ?
C5S C6S C1S 121.11(16) . . ?
C5S C6S H6S 119.4 . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.19(14) . . ?
C6 C7 H7 118.9 . . ?
N1S C7S H7SA 109.5 . . ?
N1S C7S H7SB 109.5 . . ?
N1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C3 C8 H8AA 108.2 . . ?
C3 C8 H8AB 108.2 . . ?
C3 C8 H8BC 111.2 . . ?
C3 C8 H8BD 111.2 . . ?
C3 C8 N1' 103.0(3) . . ?
H8AA C8 H8AB 107.3 . . ?
H8BC C8 H8BD 109.1 . . ?
N1 C8 C3 116.41(14) . . ?
N1 C8 H8AA 108.2 . . ?
N1 C8 H8AB 108.2 . . ?
N1' C8 H8BC 111.2 . . ?
N1' C8 H8BD 111.2 . . ?
N1S C8S H8SA 109.5 . . ?
N1S C8S H8SB 109.5 . . ?
N1S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C15 C14 C1 122.02(14) . . ?
C19 C14 C1 119.83(13) . . ?
C19 C14 C15 117.45(13) . . ?
C14 C15 K1 84.48(8) . . ?
C14 C15 C20 124.95(13) . . ?
C16 C15 K1 105.62(10) . . ?
C16 C15 C14 118.57(15) . . ?
C16 C15 C20 116.47(14) . . ?
C20 C15 K1 80.07(8) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.33(16) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.45(15) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.17(17) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 122.97(16) . . ?
C14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
K1 C20 K1 66.81(3) 2_666 . ?
K1 C20 H20A 108.7 . . ?
K1 C20 H20A 48.9 2_666 . ?
K1 C20 H20B 59.3 2_666 . ?
K1 C20 H20B 36.7 . . ?
N2 C20 K1 128.48(10) . 2_666 ?
N2 C20 K1 136.00(9) . . ?
N2 C20 C15 112.77(12) . . ?
N2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C15 C20 K1 74.47(8) . . ?
C15 C20 K1 118.43(9) . 2_666 ?
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 111.05(14) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.13(15) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.91(15) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 110.97(16) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N2 C25 C24 111.27(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 82.07(8) . 2_666 ?
C27 C26 K1 77.28(8) . 2_666 ?
C27 C26 C1 120.46(12) . . ?
C31 C26 K1 112.43(10) . 2_666 ?
C31 C26 C1 121.76(12) . . ?
C31 C26 C27 117.77(12) . . ?
C26 C27 K1 78.36(8) . 2_666 ?
C26 C27 C32 122.28(12) . . ?
C28 C27 K1 112.81(9) . 2_666 ?
C28 C27 C26 118.86(13) . . ?
C28 C27 C32 118.71(12) . . ?
C32 C27 K1 83.63(8) . 2_666 ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.15(13) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.23(13) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.51(14) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 118.8 . . ?
C30 C31 C26 122.48(13) . . ?
C30 C31 H31 118.8 . . ?
K1 C32 H32A 144.3 2_666 . ?
K1 C32 H32B 45.2 2_666 . ?
N3 C32 K1 103.18(8) . 2_666 ?
N3 C32 C27 114.41(11) . . ?
N3 C32 H32A 108.7 . . ?
N3 C32 H32B 108.7 . . ?
C27 C32 K1 70.99(7) . 2_666 ?
C27 C32 H32A 108.7 . . ?
C27 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
K1 C33 H33A 53.5 2_666 . ?
K1 C33 H33B 59.5 2_666 . ?
N3 C33 K1 104.68(8) . 2_666 ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 C34 110.80(13) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 K1 144.38(10) . 2_666 ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.69(14) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.38(14) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.63(14) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
N3 C37 C36 111.00(13) . . ?
N3 C37 H37A 109.4 . . ?
N3 C37 H37B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C8 N1 C9 110.17(15) . . ?
C8 N1 C13 108.64(15) . . ?
C9 N1 C13 110.10(17) . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
N1 C9 C10 112.29(18) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.24(19) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 109.1(2) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.55(19) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N1 C13 C12 111.54(17) . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C9' N1' C8 114.5(6) . . ?
C9' N1' C13' 108.8(7) . . ?
C13' N1' C8 107.4(6) . . ?
N1' C9' H9'A 108.8 . . ?
N1' C9' H9'B 108.8 . . ?
N1' C9' C10' 113.9(7) . . ?
H9'A C9' H9'B 107.7 . . ?
C10' C9' H9'A 108.8 . . ?
C10' C9' H9'B 108.8 . . ?
C9' C10' H10C 109.7 . . ?
C9' C10' H10D 109.7 . . ?
C9' C10' C11' 110.0(9) . . ?
H10C C10' H10D 108.2 . . ?
C11' C10' H10C 109.7 . . ?
C11' C10' H10D 109.7 . . ?
C10' C11' H11C 109.5 . . ?
C10' C11' H11D 109.5 . . ?
H11C C11' H11D 108.1 . . ?
C12' C11' C10' 110.5(8) . . ?
C12' C11' H11C 109.5 . . ?
C12' C11' H11D 109.5 . . ?
C11' C12' H12C 109.7 . . ?
C11' C12' H12D 109.7 . . ?
C11' C12' C13' 109.7(9) . . ?
H12C C12' H12D 108.2 . . ?
C13' C12' H12C 109.7 . . ?
C13' C12' H12D 109.7 . . ?
N1' C13' C12' 114.3(8) . . ?
N1' C13' H13C 108.7 . . ?
N1' C13' H13D 108.7 . . ?
C12' C13' H13C 108.7 . . ?
C12' C13' H13D 108.7 . . ?
H13C C13' H13D 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
K1 O1 2.5382(10) . ?
K1 O1 2.5774(11) 2_666 ?
K1 C1 3.5156(15) 2_666 ?
K1 C3S 3.2568(18) . ?
K1 C4S 3.0802(18) . ?
K1 C5S 3.4689(18) . ?
K1 C15 3.4143(15) . ?
K1 C20 3.4906(15) . ?
K1 C20 3.4270(15) 2_666 ?
K1 C26 3.3746(15) 2_666 ?
K1 C27 3.3609(14) 2_666 ?
K1 C33 3.5007(15) 2_666 ?
O1 K1 2.5774(11) 2_666 ?
O1 C1 1.3792(17) . ?
N1S C1S 1.368(2) . ?
N1S C7S 1.438(3) . ?
N1S C8S 1.445(3) . ?
N2 C20 1.4715(18) . ?
N2 C21 1.463(2) . ?
N2 C25 1.456(2) . ?
N3 C32 1.4638(17) . ?
N3 C33 1.461(2) . ?
N3 C37 1.4614(18) . ?
C1 K1 3.5156(15) 2_666 ?
C1 C2 1.573(2) . ?
C1 C14 1.5653(19) . ?
C1 C26 1.5561(18) . ?
C1S C2S 1.407(2) . ?
C1S C6S 1.409(2) . ?
C2 C3 1.412(2) . ?
C2 C7 1.3900(19) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.375(3) . ?
C3 C4 1.390(2) . ?
C3 C8 1.522(2) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.375(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(2) . ?
C6S H6S 0.9500 . ?
C7 H7 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 N1 1.439(2) . ?
C8 N1' 1.671(8) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C14 C15 1.417(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.399(2) . ?
C15 C20 1.523(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C19 H19 0.9500 . ?
C20 K1 3.4270(15) 2_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.3745(15) 2_666 ?
C26 C27 1.4207(19) . ?
C26 C31 1.395(2) . ?
C27 K1 3.3608(14) 2_666 ?
C27 C28 1.3920(19) . ?
C27 C32 1.5233(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C32 K1 3.5328(15) 2_666 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 K1 3.5008(15) 2_666 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N1 C9 1.464(3) . ?
N1 C13 1.469(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N1' C9' 1.473(10) . ?
N1' C13' 1.484(10) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.512(11) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C10' C11' 1.557(12) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C11' C12' 1.486(13) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C12' C13' 1.533(12) . ?
C13' H13C 0.9900 . ?
C13' H13D 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 -135.29(13) . . . 2_666 ?
K1 O1 C1 C2 -128.94(9) 2_666 . . . ?
K1 O1 C1 C2 95.77(12) . . . . ?
K1 O1 C1 C14 112.22(10) 2_666 . . . ?
K1 O1 C1 C14 -23.07(15) . . . . ?
K1 O1 C1 C26 -11.91(14) 2_666 . . . ?
K1 O1 C1 C26 -147.20(9) . . . . ?
K1 C1 C2 C3 124.13(13) 2_666 . . . ?
K1 C1 C2 C7 -52.27(16) 2_666 . . . ?
K1 C1 C14 C15 -7.62(16) 2_666 . . . ?
K1 C1 C14 C19 162.48(10) 2_666 . . . ?
K1 C1 C26 C27 -70.14(12) 2_666 . . . ?
K1 C1 C26 C31 111.52(14) 2_666 . . . ?
K1 C3S C4S C5S 92.15(16) . . . . ?
K1 C4S C5S C6S 85.66(17) . . . . ?
K1 C5S C6S C1S 63.94(17) . . . . ?
K1 C15 C16 C17 94.46(17) . . . . ?
K1 C15 C20 K1 -52.04(7) . . . 2_666 ?
K1 C15 C20 N2 133.88(11) . . . . ?
K1 C26 C27 C28 109.78(13) 2_666 . . . ?
K1 C26 C27 C32 -74.69(13) 2_666 . . . ?
K1 C26 C31 C30 -87.95(16) 2_666 . . . ?
K1 C27 C28 C29 88.89(15) 2_666 . . . ?
K1 C27 C32 N3 96.23(11) 2_666 . . . ?
K1 C33 C34 C35 -127.28(16) 2_666 . . . ?
O1 C1 C2 C3 163.54(12) . . . . ?
O1 C1 C2 C7 -12.86(17) . . . . ?
O1 C1 C14 C15 -47.53(16) . . . . ?
O1 C1 C14 C19 122.57(14) . . . . ?
O1 C1 C26 K1 7.72(9) . . . 2_666 ?
O1 C1 C26 C27 -62.42(16) . . . . ?
O1 C1 C26 C31 119.23(15) . . . . ?
N1S C1S C2S C3S -179.96(16) . . . . ?
N1S C1S C6S C5S -179.88(17) . . . . ?
N2 C21 C22 C23 -56.40(19) . . . . ?
N3 C33 C34 C35 58.06(18) . . . . ?
C1 C2 C3 C4 -172.99(13) . . . . ?
C1 C2 C3 C8 5.7(2) . . . . ?
C1 C2 C7 C6 173.47(13) . . . . ?
C1 C14 C15 K1 62.91(12) . . . . ?
C1 C14 C15 C16 167.71(13) . . . . ?
C1 C14 C15 C20 -10.9(2) . . . . ?
C1 C14 C19 C18 -169.57(14) . . . . ?
C1 C26 C27 K1 72.73(12) . . . 2_666 ?
C1 C26 C27 C28 -177.48(13) . . . . ?
C1 C26 C27 C32 -2.0(2) . . . . ?
C1 C26 C31 C30 177.47(14) . . . . ?
C1S C2S C3S K1 -74.08(17) . . . . ?
C1S C2S C3S C4S -0.3(3) . . . . ?
C2 C1 C14 C15 -168.29(12) . . . . ?
C2 C1 C14 C19 1.81(17) . . . . ?
C2 C1 C26 K1 128.35(9) . . . 2_666 ?
C2 C1 C26 C27 58.21(16) . . . . ?
C2 C1 C26 C31 -120.14(15) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C8 N1 150.72(15) . . . . ?
C2 C3 C8 N1' 171.5(3) . . . . ?
C2S C1S C6S C5S 0.5(2) . . . . ?
C2S C3S C4S K1 -91.28(17) . . . . ?
C2S C3S C4S C5S 0.9(3) . . . . ?
C3 C2 C7 C6 -3.2(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C8 N1 C9 -66.97(19) . . . . ?
C3 C8 N1 C13 172.34(15) . . . . ?
C3 C8 N1' C9' -77.8(6) . . . . ?
C3 C8 N1' C13' 161.3(5) . . . . ?
C3S C4S C5S K1 -86.37(16) . . . . ?
C3S C4S C5S C6S -0.7(3) . . . . ?
C4 C3 C8 N1 -30.6(2) . . . . ?
C4 C3 C8 N1' -9.8(3) . . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C4S C5S C6S C1S 0.0(3) . . . . ?
C5 C6 C7 C2 0.6(2) . . . . ?
C6S C1S C2S C3S -0.4(2) . . . . ?
C7 C2 C3 C4 3.4(2) . . . . ?
C7 C2 C3 C8 -177.93(13) . . . . ?
C7S N1S C1S C2S 0.9(3) . . . . ?
C7S N1S C1S C6S -178.70(17) . . . . ?
C8 C3 C4 C5 -179.77(14) . . . . ?
C8 N1 C9 C10 -177.71(16) . . . . ?
C8 N1 C13 C12 178.18(18) . . . . ?
C8 N1' C9' C10' -64.7(9) . . . . ?
C8 N1' C13' C12' 68.8(9) . . . . ?
C8S N1S C1S C2S -173.93(17) . . . . ?
C8S N1S C1S C6S 6.5(3) . . . . ?
C14 C1 C2 C3 -78.82(16) . . . . ?
C14 C1 C2 C7 104.78(14) . . . . ?
C14 C1 C26 K1 -111.90(11) . . . 2_666 ?
C14 C1 C26 C27 177.97(13) . . . . ?
C14 C1 C26 C31 -0.4(2) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C14 C15 C20 K1 76.02(13) . . . . ?
C14 C15 C20 K1 23.99(18) . . . 2_666 ?
C14 C15 C20 N2 -150.10(14) . . . . ?
C15 C14 C19 C18 1.0(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C15 C20 K1 -102.61(13) . . . . ?
C16 C15 C20 K1 -154.64(11) . . . 2_666 ?
C16 C15 C20 N2 31.27(19) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C17 C18 C19 C14 1.2(2) . . . . ?
C19 C14 C15 K1 -107.41(12) . . . . ?
C19 C14 C15 C16 -2.6(2) . . . . ?
C19 C14 C15 C20 178.78(13) . . . . ?
C20 N2 C21 C22 -177.73(13) . . . . ?
C20 N2 C25 C24 177.21(14) . . . . ?
C20 C15 C16 C17 -179.02(15) . . . . ?
C21 N2 C20 K1 -96.74(14) . . . 2_666 ?
C21 N2 C20 K1 167.57(11) . . . . ?
C21 N2 C20 C15 76.62(16) . . . . ?
C21 N2 C25 C24 -59.51(18) . . . . ?
C21 C22 C23 C24 53.2(2) . . . . ?
C22 C23 C24 C25 -53.3(2) . . . . ?
C23 C24 C25 N2 57.0(2) . . . . ?
C25 N2 C20 K1 -69.25(17) . . . . ?
C25 N2 C20 K1 26.44(17) . . . 2_666 ?
C25 N2 C20 C15 -160.21(13) . . . . ?
C25 N2 C21 C22 59.19(17) . . . . ?
C26 C1 C2 C3 44.47(17) . . . . ?
C26 C1 C2 C7 -131.94(13) . . . . ?
C26 C1 C14 C15 73.55(17) . . . . ?
C26 C1 C14 C19 -116.35(14) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C26 C27 C32 K1 71.91(12) . . . 2_666 ?
C26 C27 C32 N3 168.14(13) . . . . ?
C27 C26 C31 C30 -0.9(2) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C28 C27 C32 K1 -112.56(13) . . . 2_666 ?
C28 C27 C32 N3 -16.33(19) . . . . ?
C28 C29 C30 C31 0.9(2) . . . . ?
C29 C30 C31 C26 0.0(2) . . . . ?
C31 C26 C27 K1 -108.85(13) . . . 2_666 ?
C31 C26 C27 C28 0.9(2) . . . . ?
C31 C26 C27 C32 176.45(14) . . . . ?
C32 N3 C33 K1 -1.04(12) . . . 2_666 ?
C32 N3 C33 C34 175.74(12) . . . . ?
C32 N3 C37 C36 -175.78(13) . . . . ?
C32 C27 C28 C29 -175.76(14) . . . . ?
C33 N3 C32 K1 1.03(12) . . . 2_666 ?
C33 N3 C32 C27 -73.84(15) . . . . ?
C33 N3 C37 C36 61.00(16) . . . . ?
C33 C34 C35 C36 -51.79(19) . . . . ?
C34 C35 C36 C37 51.01(19) . . . . ?
C35 C36 C37 N3 -55.96(18) . . . . ?
C37 N3 C32 K1 -120.86(10) . . . 2_666 ?
C37 N3 C32 C27 164.27(12) . . . . ?
C37 N3 C33 K1 120.95(9) . . . 2_666 ?
C37 N3 C33 C34 -62.26(16) . . . . ?
N1 C9 C10 C11 57.7(3) . . . . ?
C9 N1 C13 C12 57.5(2) . . . . ?
C9 C10 C11 C12 -55.7(3) . . . . ?
C10 C11 C12 C13 55.9(3) . . . . ?
C11 C12 C13 N1 -57.6(3) . . . . ?
C13 N1 C9 C10 -57.9(2) . . . . ?
N1' C9' C10' C11' -55.8(11) . . . . ?
C9' N1' C13' C12' -55.7(10) . . . . ?
C9' C10' C11' C12' 54.7(12) . . . . ?
C10' C11' C12' C13' -54.5(12) . . . . ?
C11' C12' C13' N1' 57.0(11) . . . . ?
C13' N1' C9' C10' 55.5(10) . . . . ?
