# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_6
_database_code_depnum_ccdc_archive 'CCDC 2343395'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H118 K2 N8 O2'
_chemical_formula_sum            'C90 H118 K2 N8 O2'
_chemical_formula_weight         1422.12
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1575(2)
_cell_length_b                   13.7797(3)
_cell_length_c                   13.9883(3)
_cell_angle_alpha                117.7860(10)
_cell_angle_beta                 103.1450(10)
_cell_angle_gamma                95.3970(10)
_cell_volume                     1963.69(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.958
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7152
_reflns_number_total             8557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.028
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2343396'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H96 K2 N6 O2, C6 H6'
_chemical_formula_sum            'C80 H102 K2 N6 O2'
_chemical_formula_weight         1257.87
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4334(2)
_cell_length_b                   13.5138(3)
_cell_length_c                   16.9113(4)
_cell_angle_alpha                113.3940(10)
_cell_angle_beta                 92.4760(10)
_cell_angle_gamma                105.2320(10)
_cell_volume                     1882.46(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6497
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8443.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22735
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6848
_reflns_number_total             9074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+2.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C2S-C3S = C1S-C2S
 1.39 with sigma of 0.005
 C3S-C2S = C2S-C1S = C3S_$1-C1S
 1.45 with sigma of 0.005
 N1'-C8 \\sim N1-C8
 with sigma of 0.02
 N1'-C13' \\sim N1-C13
 with sigma of 0.02
 C13-C12 \\sim C12'-C13'
 with sigma of 0.02
 N1-C9 \\sim N1'-C9'
 with sigma of 0.02
 C11'-C12' \\sim C12-C11
 with sigma of 0.02
 C11'-C10' \\sim C10-C11
 with sigma of 0.02
 C9-C10 \\sim C10'-C9'
 with sigma of 0.02
 N1-C8 \\sim N1'-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(N1') \\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C12')
\\sim Ueq, Uanis(C10') \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(N1) = Uanis(N1')
Uanis(C10) = Uanis(C10')
Uanis(C12) = Uanis(C12')
Uanis(C13') = Uanis(C13)
Uanis(C11) = Uanis(C11')
Uanis(C9) = Uanis(C9')
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(N1)=Sof(C9)=Sof(H9A)=Sof(H9B)=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(H9'A)=Sof(H9'B)=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'(H9'A,
 H9'B), C10'(H10A,H10B), C11'(H11A,H11B), C12'(H12A,H12B), C13'(H13A,H13B),
 C9(H9A,H9B), C10(H10C,H10D), C11(H11C,H11D), C12(H12C,H12D), C13(H13C,H13D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19),
 C28(H28), C29(H29), C30(H30), C31(H31), C1S(H1S), C2S(H2S), C3S(H3S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33463(6) 0.54913(5) 0.50721(4) 0.01997(15) Uani 1 1 d . . . . .
O1 O 0.43120(18) 0.42879(14) 0.56144(11) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.7423(2) 0.77327(18) 0.73746(14) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.5563(2) 0.12520(17) 0.45802(14) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.4255(3) 0.41706(19) 0.63886(15) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.2897(3) 0.31542(19) 0.63062(16) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.2675(3) 0.2703(2) 0.69302(17) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.1432(3) 0.1760(2) 0.67522(18) 0.0225(5) Uani 1 1 d . . . . .
H4 H 0.1292 0.1442 0.7164 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0407(3) 0.1284(2) 0.5993(2) 0.0261(6) Uani 1 1 d . . . . .
H5 H -0.0428 0.0645 0.5884 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0610(3) 0.1745(2) 0.53915(19) 0.0239(6) Uani 1 1 d . . . . .
H6 H -0.0096 0.1433 0.4871 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1845(3) 0.2664(2) 0.55513(17) 0.0183(5) Uani 1 1 d . . . . .
H7 H 0.1977 0.2968 0.5131 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3713(3) 0.3187(2) 0.77908(17) 0.0257(6) Uani 1 1 d D . . . .
H8AA H 0.4495 0.2808 0.7728 0.031 Uiso 0.494(4) 1 calc R U P A 1
H8AB H 0.4201 0.4008 0.7985 0.031 Uiso 0.494(4) 1 calc R U P A 1
H8BC H 0.4596 0.2919 0.7672 0.031 Uiso 0.506(4) 1 calc R U P A 2
H8BD H 0.4065 0.4021 0.8001 0.031 Uiso 0.506(4) 1 calc R U P A 2
C14 C 0.4038(3) 0.5294(2) 0.70641(16) 0.0163(5) Uani 1 1 d . . . . .
C15 C 0.4949(3) 0.6385(2) 0.71945(16) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.4517(3) 0.7333(2) 0.76736(17) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.5133 0.8058 0.7756 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3224(3) 0.7260(2) 0.80336(19) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.2951 0.7921 0.8348 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2341(3) 0.6212(2) 0.79284(18) 0.0250(6) Uani 1 1 d . . . . .
H18 H 0.1460 0.6143 0.8181 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2750(3) 0.5258(2) 0.74496(17) 0.0209(5) Uani 1 1 d . . . . .
H19 H 0.2123 0.4541 0.7379 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6380(3) 0.6617(2) 0.68146(16) 0.0188(5) Uani 1 1 d . . . . .
H20A H 0.6860 0.6027 0.6753 0.023 Uiso 1 1 calc R U . . .
H20B H 0.6129 0.6578 0.6226 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8174(3) 0.7717(2) 0.81410(18) 0.0291(6) Uani 1 1 d . . . . .
H21A H 0.8813 0.7217 0.7954 0.035 Uiso 1 1 calc R U . . .
H21B H 0.7421 0.7405 0.8440 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9125(3) 0.8903(3) 0.8775(2) 0.0336(7) Uani 1 1 d . . . . .
H22A H 0.9661 0.8866 0.9274 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8476 0.9385 0.9005 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0250(3) 0.9428(3) 0.8318(2) 0.0338(7) Uani 1 1 d . . . . .
H23A H 1.0779 1.0227 0.8716 0.041 Uiso 1 1 calc R U . . .
H23B H 1.0997 0.9016 0.8167 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9450(3) 0.9367(2) 0.7489(2) 0.0280(6) Uani 1 1 d . . . . .
H24A H 1.0195 0.9639 0.7168 0.034 Uiso 1 1 calc R U . . .
H24B H 0.8811 0.9868 0.7648 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8495(3) 0.8159(2) 0.69012(18) 0.0215(5) Uani 1 1 d . . . . .
H25A H 0.7960 0.8145 0.6379 0.026 Uiso 1 1 calc R U . . .
H25B H 0.9141 0.7667 0.6704 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5686(3) 0.3902(2) 0.66196(16) 0.0156(5) Uani 1 1 d . . . . .
C27 C 0.6009(3) 0.2929(2) 0.60378(16) 0.0174(5) Uani 1 1 d . . . . .
C28 C 0.7332(3) 0.2737(2) 0.62376(18) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.7551 0.2087 0.5842 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8335(3) 0.3465(2) 0.69960(19) 0.0260(6) Uani 1 1 d . . . . .
H29 H 0.9235 0.3322 0.7116 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8012(3) 0.4406(2) 0.75782(18) 0.0252(6) Uani 1 1 d . . . . .
H30 H 0.8682 0.4909 0.8106 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6701(3) 0.4612(2) 0.73861(17) 0.0204(5) Uani 1 1 d . . . . .
H31 H 0.6489 0.5260 0.7792 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4918(3) 0.2031(2) 0.52167(16) 0.0174(5) Uani 1 1 d . . . . .
H32A H 0.4093 0.1585 0.5396 0.021 Uiso 1 1 calc R U . . .
H32B H 0.4485 0.2420 0.4928 0.021 Uiso 1 1 calc R U . . .
C33 C 0.4365(3) 0.0264(2) 0.39629(18) 0.0228(5) Uani 1 1 d . . . . .
H33A H 0.3699 0.0517 0.3668 0.027 Uiso 1 1 calc R U . . .
H33B H 0.3768 -0.0116 0.4287 0.027 Uiso 1 1 calc R U . . .
C34 C 0.4974(3) -0.0573(2) 0.32802(19) 0.0285(6) Uani 1 1 d . . . . .
H34A H 0.4135 -0.1208 0.2859 0.034 Uiso 1 1 calc R U . . .
H34B H 0.5554 -0.0887 0.3568 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5971(3) -0.0012(2) 0.27900(19) 0.0290(6) Uani 1 1 d . . . . .
H35A H 0.6440 -0.0551 0.2396 0.035 Uiso 1 1 calc R U . . .
H35B H 0.5364 0.0203 0.2430 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7171(3) 0.1037(3) 0.3445(2) 0.0291(6) Uani 1 1 d . . . . .
H36A H 0.7861 0.0807 0.3746 0.035 Uiso 1 1 calc R U . . .
H36B H 0.7753 0.1444 0.3133 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6473(3) 0.1816(2) 0.41137(18) 0.0231(5) Uani 1 1 d . . . . .
H37A H 0.7272 0.2483 0.4540 0.028 Uiso 1 1 calc R U . . .
H37B H 0.5846 0.2089 0.3814 0.028 Uiso 1 1 calc R U . . .
N1' N 0.2778(9) 0.2984(9) 0.8446(6) 0.0215(12) Uani 0.494(4) 1 d D U P A 1
C9' C 0.1699(8) 0.3600(7) 0.8707(5) 0.0261(12) Uani 0.494(4) 1 d D U P A 1
H9'A H 0.1007 0.3431 0.8181 0.031 Uiso 0.494(4) 1 calc R U P A 1
H9'B H 0.2230 0.4423 0.8977 0.031 Uiso 0.494(4) 1 calc R U P A 1
C10' C 0.0798(8) 0.3297(6) 0.9355(5) 0.0334(12) Uani 0.494(4) 1 d D U P A 1
H10A H 0.0092 0.3745 0.9519 0.040 Uiso 0.494(4) 1 calc R U P A 1
H10B H 0.0214 0.2485 0.9078 0.040 Uiso 0.494(4) 1 calc R U P A 1
C11' C 0.1832(8) 0.3543(6) 1.0167(4) 0.0306(10) Uani 0.494(4) 1 d D U P A 1
H11A H 0.2304 0.4371 1.0492 0.037 Uiso 0.494(4) 1 calc R U P A 1
H11B H 0.1252 0.3268 1.0553 0.037 Uiso 0.494(4) 1 calc R U P A 1
C12' C 0.3018(8) 0.2971(7) 0.9923(5) 0.0315(12) Uani 0.494(4) 1 d D U P A 1
H12A H 0.2560 0.2141 0.9693 0.038 Uiso 0.494(4) 1 calc R U P A 1
H12B H 0.3756 0.3219 1.0451 0.038 Uiso 0.494(4) 1 calc R U P A 1
C13' C 0.3813(8) 0.3253(7) 0.9230(5) 0.0267(12) Uani 0.494(4) 1 d D U P A 1
H13A H 0.4377 0.4070 0.9489 0.032 Uiso 0.494(4) 1 calc R U P A 1
H13B H 0.4537 0.2824 0.9058 0.032 Uiso 0.494(4) 1 calc R U P A 1
N1 N 0.3154(8) 0.2939(9) 0.8507(6) 0.0215(12) Uani 0.506(4) 1 d D U P A 2
C9 C 0.2224(8) 0.3676(7) 0.8832(5) 0.0261(12) Uani 0.506(4) 1 d D U P A 2
H9A H 0.1459 0.3534 0.8347 0.031 Uiso 0.506(4) 1 calc R U P A 2
H9B H 0.2845 0.4478 0.9068 0.031 Uiso 0.506(4) 1 calc R U P A 2
C10 C 0.1472(8) 0.3444(6) 0.9547(4) 0.0334(12) Uani 0.506(4) 1 d D U P A 2
H10C H 0.0859 0.3955 0.9777 0.040 Uiso 0.506(4) 1 calc R U P A 2
H10D H 0.0805 0.2654 0.9299 0.040 Uiso 0.506(4) 1 calc R U P A 2
C11 C 0.2622(8) 0.3626(6) 1.0281(4) 0.0306(10) Uani 0.506(4) 1 d D U P A 2
H11C H 0.2118 0.3396 1.0710 0.037 Uiso 0.506(4) 1 calc R U P A 2
H11D H 0.3196 0.4439 1.0584 0.037 Uiso 0.506(4) 1 calc R U P A 2
C12 C 0.3675(8) 0.2938(6) 0.9926(5) 0.0315(12) Uani 0.506(4) 1 d D U P A 2
H12C H 0.3126 0.2122 0.9708 0.038 Uiso 0.506(4) 1 calc R U P A 2
H12D H 0.4486 0.3131 1.0404 0.038 Uiso 0.506(4) 1 calc R U P A 2
C13 C 0.4346(8) 0.3166(7) 0.9186(5) 0.0267(12) Uani 0.506(4) 1 d D U P A 2
H13C H 0.4976 0.3965 0.9413 0.032 Uiso 0.506(4) 1 calc R U P A 2
H13D H 0.4979 0.2675 0.8943 0.032 Uiso 0.506(4) 1 calc R U P A 2
C1S C 0.0051(4) 0.4518(3) 0.5456(3) 0.0521(10) Uani 1 1 d D U . . .
H1S H 0.0046 0.4160 0.5840 0.063 Uiso 1 1 calc R U . . .
C2S C 0.0254(4) 0.5627(3) 0.5859(3) 0.0684(13) Uani 1 1 d D U . . .
H2S H 0.0470 0.6026 0.6478 0.082 Uiso 1 1 calc R U . . .
C3S C 0.0136(4) 0.6145(4) 0.5345(3) 0.0537(10) Uani 1 1 d D U . . .
H3S H 0.0186 0.6920 0.5555 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 K1 3.6800(10) 2_666 ?
K1 O1 2.5430(18) 2_666 ?
K1 O1 2.4912(17) . ?
K1 C1 3.502(2) 2_666 ?
K1 C14 3.530(2) . ?
K1 C15 3.429(3) . ?
K1 C20 3.407(3) 2_666 ?
K1 C26 3.374(2) 2_666 ?
K1 C27 3.324(2) 2_666 ?
K1 C37 3.293(3) 2_666 ?
O1 K1 2.5429(18) 2_666 ?
O1 C1 1.382(3) . ?
N2 C20 1.464(3) . ?
N2 C21 1.461(3) . ?
N2 C25 1.458(3) . ?
N3 C32 1.459(3) . ?
N3 C33 1.466(3) . ?
N3 C37 1.460(3) . ?
C1 K1 3.502(2) 2_666 ?
C1 C2 1.567(3) . ?
C1 C14 1.568(3) . ?
C1 C26 1.559(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.404(3) . ?
C3 C8 1.513(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 N1' 1.510(9) . ?
C8 N1 1.464(9) . ?
C14 C15 1.422(3) . ?
C14 C19 1.403(3) . ?
C15 C16 1.394(4) . ?
C15 C20 1.532(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C20 K1 3.407(3) 2_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.374(2) 2_666 ?
C26 C27 1.414(4) . ?
C26 C31 1.393(3) . ?
C27 K1 3.324(2) 2_666 ?
C27 C28 1.394(3) . ?
C27 C32 1.530(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.518(4) . ?
C37 K1 3.293(3) 2_666 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N1' C9' 1.455(9) . ?
N1' C13' 1.471(9) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.531(9) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.516(9) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C11' C12' 1.503(9) . ?
C12' H12A 0.9900 . ?
C12' H12B 0.9900 . ?
C12' C13' 1.537(9) . ?
C13' H13A 0.9900 . ?
C13' H13B 0.9900 . ?
N1 C9 1.459(9) . ?
N1 C13 1.451(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(9) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.510(9) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.517(9) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.528(9) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C1S K1 3.285(4) 2_566 ?
C1S H1S 0.9500 . ?
C1S C2S 1.332(3) . ?
C1S C3S 1.266(4) 2_566 ?
C2S K1 3.354(4) 2_566 ?
C2S H2S 0.9500 . ?
C2S C3S 1.332(3) . ?
C3S K1 3.305(4) 2_566 ?
C3S C1S 1.266(4) 2_566 ?
C3S H3S 0.9500 . ?

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 K1 43.58(4) . 2_666 ?
O1 K1 K1 42.48(4) 2_666 2_666 ?
O1 K1 O1 86.06(6) . 2_666 ?
O1 K1 C1 19.18(5) 2_666 2_666 ?
O1 K1 C1 102.20(6) . 2_666 ?
O1 K1 C14 41.62(6) . . ?
O1 K1 C14 111.26(6) 2_666 . ?
O1 K1 C15 56.32(6) . . ?
O1 K1 C15 99.39(6) 2_666 . ?
O1 K1 C20 77.56(6) . 2_666 ?
O1 K1 C20 59.17(6) 2_666 2_666 ?
O1 K1 C26 126.51(6) . 2_666 ?
O1 K1 C26 44.97(5) 2_666 2_666 ?
O1 K1 C27 59.51(6) 2_666 2_666 ?
O1 K1 C27 145.56(6) . 2_666 ?
O1 K1 C37 95.97(6) 2_666 2_666 ?
O1 K1 C37 134.95(7) . 2_666 ?
C1 K1 K1 59.36(4) 2_666 2_666 ?
C1 K1 C14 130.43(6) 2_666 . ?
C14 K1 K1 75.20(4) . 2_666 ?
C15 K1 K1 74.77(5) . 2_666 ?
C15 K1 C1 116.99(6) . 2_666 ?
C15 K1 C14 23.52(5) . . ?
C20 K1 K1 60.00(5) 2_666 2_666 ?
C20 K1 C1 54.37(6) 2_666 2_666 ?
C20 K1 C14 118.77(6) 2_666 . ?
C20 K1 C15 131.21(6) 2_666 . ?
C26 K1 K1 85.06(4) 2_666 2_666 ?
C26 K1 C1 26.12(5) 2_666 2_666 ?
C26 K1 C14 154.93(6) 2_666 . ?
C26 K1 C15 135.59(6) 2_666 . ?
C26 K1 C20 60.76(6) 2_666 2_666 ?
C27 K1 K1 101.99(5) 2_666 2_666 ?
C27 K1 C1 44.32(6) 2_666 2_666 ?
C27 K1 C14 147.61(6) 2_666 . ?
C27 K1 C15 124.11(6) 2_666 . ?
C27 K1 C20 84.64(6) 2_666 2_666 ?
C27 K1 C26 24.36(6) 2_666 2_666 ?
C37 K1 K1 123.38(5) 2_666 2_666 ?
C37 K1 C1 91.66(6) 2_666 2_666 ?
C37 K1 C14 98.00(6) 2_666 . ?
C37 K1 C15 79.10(7) 2_666 . ?
C37 K1 C20 140.56(6) 2_666 2_666 ?
C37 K1 C26 79.93(6) 2_666 2_666 ?
C37 K1 C27 55.92(7) 2_666 2_666 ?
K1 O1 K1 93.94(5) . 2_666 ?
C1 O1 K1 123.61(13) . 2_666 ?
C1 O1 K1 131.46(14) . . ?
C21 N2 C20 111.0(2) . . ?
C25 N2 C20 112.3(2) . . ?
C25 N2 C21 111.2(2) . . ?
C32 N3 C33 109.41(19) . . ?
C32 N3 C37 110.36(19) . . ?
C37 N3 C33 110.2(2) . . ?
O1 C1 K1 37.21(10) . 2_666 ?
O1 C1 C2 111.93(19) . . ?
O1 C1 C14 105.41(18) . . ?
O1 C1 C26 108.57(18) . . ?
C2 C1 K1 131.79(15) . 2_666 ?
C2 C1 C14 108.41(19) . . ?
C14 C1 K1 115.00(13) . 2_666 ?
C26 C1 K1 72.35(12) . 2_666 ?
C26 C1 C2 106.60(18) . . ?
C26 C1 C14 116.03(19) . . ?
C3 C2 C1 125.3(2) . . ?
C7 C2 C1 116.4(2) . . ?
C7 C2 C3 118.3(2) . . ?
C2 C3 C8 123.3(2) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 C8 117.8(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 122.1(2) . . ?
C6 C7 H7 119.0 . . ?
C3 C8 H8AA 110.3 . . ?
C3 C8 H8AB 110.3 . . ?
C3 C8 H8BC 107.6 . . ?
C3 C8 H8BD 107.6 . . ?
H8AA C8 H8AB 108.6 . . ?
H8BC C8 H8BD 107.1 . . ?
N1' C8 C3 107.1(4) . . ?
N1' C8 H8AA 110.3 . . ?
N1' C8 H8AB 110.3 . . ?
N1 C8 C3 118.7(4) . . ?
N1 C8 H8BC 107.6 . . ?
N1 C8 H8BD 107.6 . . ?
C1 C14 K1 78.29(12) . . ?
C15 C14 K1 74.24(13) . . ?
C15 C14 C1 122.9(2) . . ?
C19 C14 K1 109.25(16) . . ?
C19 C14 C1 119.9(2) . . ?
C19 C14 C15 116.2(2) . . ?
C14 C15 K1 82.24(14) . . ?
C14 C15 C20 124.9(2) . . ?
C16 C15 K1 105.25(16) . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 C20 115.6(2) . . ?
C20 C15 K1 81.84(13) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(2) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 H19 118.2 . . ?
C18 C19 C14 123.5(2) . . ?
C18 C19 H19 118.2 . . ?
K1 C20 H20A 52.5 2_666 . ?
K1 C20 H20B 56.2 2_666 . ?
N2 C20 K1 131.78(16) . 2_666 ?
N2 C20 C15 111.3(2) . . ?
N2 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C15 C20 K1 116.87(15) . 2_666 ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
N2 C21 C22 111.0(2) . . ?
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 . . ?
C21 C22 C23 110.6(2) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 110.0(2) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.1(2) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N2 C25 C24 110.1(2) . . ?
N2 C25 H25A 109.6 . . ?
N2 C25 H25B 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C1 C26 K1 81.53(12) . 2_666 ?
C27 C26 K1 75.84(13) . 2_666 ?
C27 C26 C1 120.3(2) . . ?
C31 C26 K1 111.85(15) . 2_666 ?
C31 C26 C1 121.9(2) . . ?
C31 C26 C27 117.7(2) . . ?
C26 C27 K1 79.80(13) . 2_666 ?
C26 C27 C32 122.6(2) . . ?
C28 C27 K1 108.57(15) . 2_666 ?
C28 C27 C26 119.3(2) . . ?
C28 C27 C32 118.0(2) . . ?
C32 C27 K1 85.64(13) . 2_666 ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(2) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 118.9 . . ?
C30 C31 C26 122.3(3) . . ?
C30 C31 H31 118.9 . . ?
N3 C32 C27 115.1(2) . . ?
N3 C32 H32A 108.5 . . ?
N3 C32 H32B 108.5 . . ?
C27 C32 H32A 108.5 . . ?
C27 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
N3 C33 H33A 109.3 . . ?
N3 C33 H33B 109.3 . . ?
N3 C33 C34 111.7(2) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.4(2) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.4(2) . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.5(2) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
K1 C37 H37A 50.9 2_666 . ?
K1 C37 H37B 59.3 2_666 . ?
N3 C37 K1 110.14(15) . 2_666 ?
N3 C37 C36 112.2(2) . . ?
N3 C37 H37A 109.2 . . ?
N3 C37 H37B 109.2 . . ?
C36 C37 K1 137.42(17) . 2_666 ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C9' N1' C8 117.9(7) . . ?
C9' N1' C13' 108.6(7) . . ?
C13' N1' C8 107.1(6) . . ?
N1' C9' H9'A 109.0 . . ?
N1' C9' H9'B 109.0 . . ?
N1' C9' C10' 112.7(7) . . ?
H9'A C9' H9'B 107.8 . . ?
C10' C9' H9'A 109.0 . . ?
C10' C9' H9'B 109.0 . . ?
C9' C10' H10A 109.6 . . ?
C9' C10' H10B 109.6 . . ?
H10A C10' H10B 108.1 . . ?
C11' C10' C9' 110.2(6) . . ?
C11' C10' H10A 109.6 . . ?
C11' C10' H10B 109.6 . . ?
C10' C11' H11A 109.6 . . ?
C10' C11' H11B 109.6 . . ?
H11A C11' H11B 108.1 . . ?
C12' C11' C10' 110.4(6) . . ?
C12' C11' H11A 109.6 . . ?
C12' C11' H11B 109.6 . . ?
C11' C12' H12A 109.4 . . ?
C11' C12' H12B 109.4 . . ?
C11' C12' C13' 111.4(6) . . ?
H12A C12' H12B 108.0 . . ?
C13' C12' H12A 109.4 . . ?
C13' C12' H12B 109.4 . . ?
N1' C13' C12' 112.9(6) . . ?
N1' C13' H13A 109.0 . . ?
N1' C13' H13B 109.0 . . ?
C12' C13' H13A 109.0 . . ?
C12' C13' H13B 109.0 . . ?
H13A C13' H13B 107.8 . . ?
C9 N1 C8 103.7(6) . . ?
C13 N1 C8 112.4(6) . . ?
C13 N1 C9 111.6(7) . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.4(7) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
H10C C10 H10D 108.1 . . ?
C11 C10 C9 110.5(6) . . ?
C11 C10 H10C 109.5 . . ?
C11 C10 H10D 109.5 . . ?
C10 C11 H11C 109.6 . . ?
C10 C11 H11D 109.6 . . ?
C10 C11 C12 110.3(6) . . ?
H11C C11 H11D 108.1 . . ?
C12 C11 H11C 109.6 . . ?
C12 C11 H11D 109.6 . . ?
C11 C12 H12C 109.3 . . ?
C11 C12 H12D 109.3 . . ?
C11 C12 C13 111.5(6) . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 H12C 109.3 . . ?
C13 C12 H12D 109.3 . . ?
N1 C13 C12 109.3(6) . . ?
N1 C13 H13C 109.8 . . ?
N1 C13 H13D 109.8 . . ?
C12 C13 H13C 109.8 . . ?
C12 C13 H13D 109.8 . . ?
H13C C13 H13D 108.3 . . ?
K1 C1S H1S 109.6 2_566 . ?
C2S C1S K1 81.3(2) . 2_566 ?
C2S C1S H1S 114.2 . . ?
C3S C1S K1 82.9(3) 2_566 2_566 ?
C3S C1S H1S 114.2 2_566 . ?
C3S C1S C2S 131.6(4) 2_566 . ?
K1 C2S H2S 117.3 2_566 . ?
C1S C2S K1 75.5(2) . 2_566 ?
C1S C2S H2S 121.9 . . ?
C3S C2S K1 76.4(2) . 2_566 ?
C3S C2S C1S 116.1(4) . . ?
C3S C2S H2S 121.9 . . ?
K1 C3S H3S 111.2 2_566 . ?
C1S C3S K1 76.1(2) 2_566 2_566 ?
C1S C3S C2S 112.0(4) 2_566 . ?
C1S C3S H3S 124.0 2_566 . ?
C2S C3S K1 80.5(2) . 2_566 ?
C2S C3S H3S 124.0 . . ?

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 -134.2(2) . . . 2_666 ?
K1 O1 C1 C2 -131.13(16) 2_666 . . . ?
K1 O1 C1 C2 94.7(2) . . . . ?
K1 O1 C1 C14 -23.0(2) . . . . ?
K1 O1 C1 C14 111.22(17) 2_666 . . . ?
K1 O1 C1 C26 -147.94(15) . . . . ?
K1 O1 C1 C26 -13.7(2) 2_666 . . . ?
K1 C1 C2 C3 131.3(2) 2_666 . . . ?
K1 C1 C2 C7 -48.2(3) 2_666 . . . ?
K1 C1 C14 K1 50.64(9) 2_666 . . . ?
K1 C1 C14 C15 -11.7(3) 2_666 . . . ?
K1 C1 C14 C19 156.25(18) 2_666 . . . ?
K1 C1 C26 C27 -68.06(19) 2_666 . . . ?
K1 C1 C26 C31 110.5(2) 2_666 . . . ?
K1 C14 C15 C16 103.2(2) . . . . ?
K1 C14 C15 C20 -74.4(2) . . . . ?
K1 C14 C19 C18 -80.8(3) . . . . ?
K1 C15 C16 C17 89.6(3) . . . . ?
K1 C15 C20 K1 -47.66(11) . . . 2_666 ?
K1 C15 C20 N2 134.40(18) . . . . ?
K1 C26 C27 C28 105.7(2) 2_666 . . . ?
K1 C26 C27 C32 -78.1(2) 2_666 . . . ?
K1 C26 C31 C30 -83.4(2) 2_666 . . . ?
K1 C27 C28 C29 89.3(3) 2_666 . . . ?
K1 C27 C32 N3 89.75(18) 2_666 . . . ?
K1 C1S C2S C3S -66.6(3) 2_566 . . . ?
K1 C2S C3S C1S -70.8(3) 2_566 . . 2_566 ?
O1 C1 C2 C3 168.9(2) . . . . ?
O1 C1 C2 C7 -10.6(3) . . . . ?
O1 C1 C14 K1 12.18(13) . . . . ?
O1 C1 C14 C15 -50.2(3) . . . . ?
O1 C1 C14 C19 117.8(2) . . . . ?
O1 C1 C26 K1 8.66(15) . . . 2_666 ?
O1 C1 C26 C27 -59.4(3) . . . . ?
O1 C1 C26 C31 119.2(2) . . . . ?
N2 C21 C22 C23 -56.4(4) . . . . ?
N3 C33 C34 C35 -56.2(3) . . . . ?
C1 C2 C3 C4 -177.5(2) . . . . ?
C1 C2 C3 C8 2.6(4) . . . . ?
C1 C2 C7 C6 178.6(2) . . . . ?
C1 C14 C15 K1 64.3(2) . . . . ?
C1 C14 C15 C16 167.5(2) . . . . ?
C1 C14 C15 C20 -10.1(4) . . . . ?
C1 C14 C19 C18 -168.1(2) . . . . ?
C1 C26 C27 K1 71.12(18) . . . 2_666 ?
C1 C26 C27 C28 176.8(2) . . . . ?
C1 C26 C27 C32 -6.9(3) . . . . ?
C1 C26 C31 C30 -177.0(2) . . . . ?
C2 C1 C14 K1 -107.82(16) . . . . ?
C2 C1 C14 C15 -170.2(2) . . . . ?
C2 C1 C14 C19 -2.2(3) . . . . ?
C2 C1 C26 K1 129.41(16) . . . 2_666 ?
C2 C1 C26 C27 61.4(3) . . . . ?
C2 C1 C26 C31 -120.1(2) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C8 N1' 148.7(4) . . . . ?
C2 C3 C8 N1 159.0(5) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C8 N1' C9' -67.9(8) . . . . ?
C3 C8 N1' C13' 169.5(6) . . . . ?
C3 C8 N1 C9 -76.0(7) . . . . ?
C3 C8 N1 C13 163.3(6) . . . . ?
C4 C3 C8 N1' -31.2(5) . . . . ?
C4 C3 C8 N1 -20.9(5) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C7 C2 C3 C4 2.0(4) . . . . ?
C7 C2 C3 C8 -177.9(2) . . . . ?
C8 C3 C4 C5 178.3(3) . . . . ?
C8 N1' C9' C10' 178.6(6) . . . . ?
C8 N1' C13' C12' -174.3(6) . . . . ?
C8 N1 C9 C10 176.0(6) . . . . ?
C8 N1 C13 C12 177.5(6) . . . . ?
C14 C1 C2 C3 -75.2(3) . . . . ?
C14 C1 C2 C7 105.3(2) . . . . ?
C14 C1 C26 K1 -109.76(17) . . . 2_666 ?
C14 C1 C26 C27 -177.8(2) . . . . ?
C14 C1 C26 C31 0.8(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C20 K1 26.9(3) . . . 2_666 ?
C14 C15 C20 N2 -151.0(2) . . . . ?
C15 C14 C19 C18 0.6(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C15 C20 K1 -150.72(18) . . . 2_666 ?
C16 C15 C20 N2 31.3(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C19 C14 C15 K1 -104.1(2) . . . . ?
C19 C14 C15 C16 -0.9(3) . . . . ?
C19 C14 C15 C20 -178.4(2) . . . . ?
C20 N2 C21 C22 -173.6(2) . . . . ?
C20 N2 C25 C24 174.4(2) . . . . ?
C20 C15 C16 C17 177.8(2) . . . . ?
C21 N2 C20 K1 -100.8(2) . . . 2_666 ?
C21 N2 C20 C15 76.7(3) . . . . ?
C21 N2 C25 C24 -60.6(3) . . . . ?
C21 C22 C23 C24 52.8(3) . . . . ?
C22 C23 C24 C25 -53.6(3) . . . . ?
C23 C24 C25 N2 57.3(3) . . . . ?
C25 N2 C20 K1 24.4(3) . . . 2_666 ?
C25 N2 C20 C15 -158.1(2) . . . . ?
C25 N2 C21 C22 60.6(3) . . . . ?
C26 C1 C2 C3 50.4(3) . . . . ?
C26 C1 C2 C7 -129.1(2) . . . . ?
C26 C1 C14 K1 132.32(17) . . . . ?
C26 C1 C14 C15 70.0(3) . . . . ?
C26 C1 C14 C19 -122.1(2) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C26 C27 C32 N3 164.7(2) . . . . ?
C27 C26 C31 C30 1.6(3) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C27 C32 N3 -19.0(3) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C26 -0.2(4) . . . . ?
C31 C26 C27 K1 -107.5(2) . . . 2_666 ?
C31 C26 C27 C28 -1.8(3) . . . . ?
C31 C26 C27 C32 174.4(2) . . . . ?
C32 N3 C33 C34 179.6(2) . . . . ?
C32 N3 C37 K1 4.4(2) . . . 2_666 ?
C32 N3 C37 C36 179.9(2) . . . . ?
C32 C27 C28 C29 -175.7(2) . . . . ?
C33 N3 C32 C27 164.0(2) . . . . ?
C33 N3 C37 K1 125.38(17) . . . 2_666 ?
C33 N3 C37 C36 -59.2(3) . . . . ?
C33 C34 C35 C36 53.3(3) . . . . ?
C34 C35 C36 C37 -53.5(3) . . . . ?
C35 C36 C37 K1 -128.7(2) . . . 2_666 ?
C35 C36 C37 N3 57.6(3) . . . . ?
C37 N3 C32 C27 -74.6(3) . . . . ?
C37 N3 C33 C34 58.1(3) . . . . ?
N1' C9' C10' C11' 58.5(9) . . . . ?
C9' N1' C13' C12' 57.5(10) . . . . ?
C9' C10' C11' C12' -53.1(8) . . . . ?
C10' C11' C12' C13' 51.8(8) . . . . ?
C11' C12' C13' N1' -55.1(9) . . . . ?
C13' N1' C9' C10' -59.5(9) . . . . ?
N1 C9 C10 C11 57.9(8) . . . . ?
C9 N1 C13 C12 61.5(9) . . . . ?
C9 C10 C11 C12 -53.4(8) . . . . ?
C10 C11 C12 C13 52.8(7) . . . . ?
C11 C12 C13 N1 -56.1(9) . . . . ?
C13 N1 C9 C10 -62.8(9) . . . . ?
C1S C2S C3S K1 66.1(3) . . . 2_566 ?
C1S C2S C3S C1S -4.7(6) . . . 2_566 ?
C3S C1S C2S K1 72.4(4) 2_566 . . 2_566 ?
C3S C1S C2S C3S 5.8(7) 2_566 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 282.1 49.2 '2 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2343397'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H100 K2 N6 O2 S'
_chemical_formula_sum            'C78 H100 K2 N6 O2 S'
_chemical_formula_weight         1263.89
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5095(17)
_cell_length_b                   13.644(2)
_cell_length_c                   16.946(3)
_cell_angle_alpha                113.687(4)
_cell_angle_beta                 92.326(4)
_cell_angle_gamma                105.616(4)
_cell_volume                     1911.3(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1209
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8256.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.2172
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17505
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.331
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3177
_reflns_number_total             6724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+2.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2451
_refine_special_details          ?
_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) groups, All C(H,H,H,H) groups
2. Restrained distances
 C1S-C2S
 2.2 with sigma of 0.02
 H2S_$1-H1S
 2.1 with sigma of 0.02
 H1S-H2S_$1
 2.2 with sigma of 0.02
 N006-C8 \\sim N1-C8
 with sigma of 0.02
 S1S-C2S \\sim S1S-C1S
 with sigma of 0.01
 C11'-C12' \\sim C12-C11
 with sigma of 0.02
 C10-C11 \\sim C11'-C10'
 with sigma of 0.02
 N1-C13 \\sim N006-C13'
 with sigma of 0.02
 C13-C12 \\sim C12'-C13'
 with sigma of 0.02
 C10'-C9' \\sim C9-C10
 with sigma of 0.02
 N006-C9' \\sim N1-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq, Uanis(S1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(N006) \\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C10')
\\sim Ueq, Uanis(C12') \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C11') = Uanis(C11)
Uanis(C13) = Uanis(C13')
Uanis(C9') = Uanis(C9)
Uanis(N1) = Uanis(N006)
Uanis(C12') = Uanis(C12)
Uanis(C10') = Uanis(C10)
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(N1)=Sof(C9)=Sof(H9A)=Sof(H9B)=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(N006)=Sof(C9')=Sof(H9'A)=Sof(H9'B)=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)
 Fixed Sof: S1S(0.5)
5.a Riding coordinates:
 C1S(H1S)
5.b 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'(H9'A,
 H9'B), C10'(H10A,H10B), C11'(H11A,H11B), C12'(H12A,H12B), C13'(H13A,H13B),
 C9(H9A,H9B), C10(H10C,H10D), C11(H11C,H11D), C12(H12C,H12D), C13(H13C,H13D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19),
 C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.66411(12) 0.45063(9) 0.48987(8) 0.0368(4) Uani 1 1 d . . . . .
O1 O 0.5664(3) 0.5719(3) 0.4393(2) 0.0318(8) Uani 1 1 d . . . . .
N2 N 0.2582(4) 0.2266(3) 0.2607(3) 0.0357(11) Uani 1 1 d . . . . .
N3 N 0.4462(4) 0.8755(3) 0.5420(3) 0.0327(10) Uani 1 1 d . . . . .
C1 C 0.5724(5) 0.5826(4) 0.3608(3) 0.0290(12) Uani 1 1 d . . . . .
C1S C 1.0102(8) 0.5979(6) 0.5181(6) 0.078(2) Uani 1 1 d D U . . .
H1S H 1.0122 0.6753 0.5284 0.094 Uiso 1 1 d DR U . C .
C2 C 0.7076(5) 0.6845(4) 0.3697(3) 0.0296(12) Uani 1 1 d . . . . .
C2S C 1.0070(8) 0.4715(6) 0.5582(5) 0.078(2) Uani 1 1 d D U . . .
C3 C 0.7311(5) 0.7298(4) 0.3088(3) 0.0319(12) Uani 1 1 d . . . . .
C4 C 0.8538(6) 0.8230(4) 0.3259(4) 0.0378(13) Uani 1 1 d . . . . .
H4 H 0.8670 0.8543 0.2847 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9568(6) 0.8708(4) 0.4015(4) 0.0423(14) Uani 1 1 d . . . . .
H5 H 1.0410 0.9334 0.4116 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9358(6) 0.8263(4) 0.4626(4) 0.0403(14) Uani 1 1 d . . . . .
H6 H 1.0049 0.8582 0.5152 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8123(5) 0.7345(4) 0.4453(3) 0.0301(12) Uani 1 1 d . . . . .
H7 H 0.7985 0.7043 0.4871 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6265(6) 0.6809(4) 0.2215(3) 0.0406(14) Uani 1 1 d D . . . .
H8AA H 0.5769 0.5992 0.2017 0.049 Uiso 0.492(9) 1 calc R U P A 1
H8AB H 0.5497 0.7189 0.2276 0.049 Uiso 0.492(9) 1 calc R U P A 1
H8BC H 0.5931 0.5978 0.1993 0.049 Uiso 0.508(9) 1 calc R U P A 2
H8BD H 0.5378 0.7057 0.2337 0.049 Uiso 0.508(9) 1 calc R U P A 2
C14 C 0.5935(5) 0.4709(4) 0.2932(3) 0.0300(12) Uani 1 1 d . . . . .
C15 C 0.5035(5) 0.3624(4) 0.2806(3) 0.0325(12) Uani 1 1 d . . . . .
C16 C 0.5477(6) 0.2684(4) 0.2330(3) 0.0389(13) Uani 1 1 d . . . . .
H16 H 0.4874 0.1962 0.2253 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6754(6) 0.2764(4) 0.1968(4) 0.0445(15) Uani 1 1 d . . . . .
H17 H 0.7027 0.2110 0.1651 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7632(6) 0.3818(4) 0.2078(3) 0.0410(14) Uani 1 1 d . . . . .
H18 H 0.8510 0.3897 0.1830 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7211(6) 0.4747(4) 0.2552(3) 0.0383(13) Uani 1 1 d . . . . .
H19 H 0.7831 0.5462 0.2626 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3625(5) 0.3373(4) 0.3179(3) 0.0335(13) Uani 1 1 d . . . . .
H20A H 0.3878 0.3399 0.3761 0.040 Uiso 1 1 calc R U . . .
H20B H 0.3148 0.3960 0.3255 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1833(6) 0.2277(4) 0.1848(3) 0.0491(16) Uani 1 1 d . . . . .
H21A H 0.2580 0.2602 0.1557 0.059 Uiso 1 1 calc R U . . .
H21B H 0.1194 0.2766 0.2042 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0885(6) 0.1099(5) 0.1192(4) 0.0531(16) Uani 1 1 d . . . . .
H22A H 0.1529 0.0628 0.0944 0.064 Uiso 1 1 calc R U . . .
H22B H 0.0337 0.1148 0.0708 0.064 Uiso 1 1 calc R U . . .
C23 C -0.0209(6) 0.0560(5) 0.1651(4) 0.0562(17) Uani 1 1 d . . . . .
H23A H -0.0961 0.0955 0.1804 0.067 Uiso 1 1 calc R U . . .
H23B H -0.0726 -0.0237 0.1247 0.067 Uiso 1 1 calc R U . . .
C24 C 0.0564(6) 0.0616(4) 0.2462(4) 0.0452(15) Uani 1 1 d . . . . .
H24A H 0.1199 0.0121 0.2299 0.054 Uiso 1 1 calc R U . . .
H24B H -0.0182 0.0336 0.2776 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1511(6) 0.1811(4) 0.3063(3) 0.0382(13) Uani 1 1 d . . . . .
H25A H 0.0867 0.2293 0.3271 0.046 Uiso 1 1 calc R U . . .
H25B H 0.2041 0.1813 0.3579 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4305(5) 0.6099(4) 0.3383(3) 0.0312(12) Uani 1 1 d . . . . .
C27 C 0.3987(5) 0.7072(4) 0.3967(3) 0.0300(12) Uani 1 1 d . . . . .
C28 C 0.2685(5) 0.7266(4) 0.3765(3) 0.0343(13) Uani 1 1 d . . . . .
H28 H 0.2474 0.7918 0.4155 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1687(6) 0.6523(5) 0.3001(4) 0.0431(14) Uani 1 1 d . . . . .
H29 H 0.0792 0.6659 0.2879 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1998(6) 0.5586(4) 0.2420(4) 0.0396(14) Uani 1 1 d . . . . .
H30 H 0.1333 0.5086 0.1889 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3286(6) 0.5380(4) 0.2615(3) 0.0335(12) Uani 1 1 d . . . . .
H31 H 0.3484 0.4728 0.2215 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5091(5) 0.7968(4) 0.4786(3) 0.0312(12) Uani 1 1 d . . . . .
H32A H 0.5509 0.7584 0.5077 0.037 Uiso 1 1 calc R U . . .
H32B H 0.5918 0.8403 0.4604 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5638(6) 0.9747(4) 0.6032(3) 0.0399(14) Uani 1 1 d . . . . .
H33A H 0.6224 1.0123 0.5704 0.048 Uiso 1 1 calc R U . . .
H33B H 0.6309 0.9510 0.6328 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5038(6) 1.0578(4) 0.6713(3) 0.0436(14) Uani 1 1 d . . . . .
H34A H 0.4457 1.0880 0.6423 0.052 Uiso 1 1 calc R U . . .
H34B H 0.5875 1.1217 0.7131 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4058(6) 1.0036(4) 0.7211(4) 0.0462(15) Uani 1 1 d . . . . .
H35A H 0.4665 0.9838 0.7577 0.055 Uiso 1 1 calc R U . . .
H35B H 0.3589 1.0572 0.7600 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2874(6) 0.8983(4) 0.6562(4) 0.0475(15) Uani 1 1 d . . . . .
H36A H 0.2301 0.8583 0.6878 0.057 Uiso 1 1 calc R U . . .
H36B H 0.2183 0.9196 0.6257 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3568(6) 0.8205(4) 0.5895(3) 0.0394(14) Uani 1 1 d . . . . .
H37A H 0.4199 0.7949 0.6199 0.047 Uiso 1 1 calc R U . . .
H37B H 0.2773 0.7532 0.5474 0.047 Uiso 1 1 calc R U . . .
N006 N 0.7204(13) 0.7008(12) 0.1578(7) 0.034(2) Uani 0.492(9) 1 d D U P A 1
C9' C 0.6202(15) 0.6741(12) 0.0800(8) 0.041(2) Uani 0.492(9) 1 d D U P A 1
H9'A H 0.5475 0.7158 0.0969 0.049 Uiso 0.492(9) 1 calc R U P A 1
H9'B H 0.5648 0.5926 0.0531 0.049 Uiso 0.492(9) 1 calc R U P A 1
C10' C 0.7012(15) 0.7040(11) 0.0122(8) 0.044(2) Uani 0.492(9) 1 d D U P A 1
H10A H 0.6284 0.6807 -0.0405 0.053 Uiso 0.492(9) 1 calc R U P A 1
H10B H 0.7475 0.7867 0.0367 0.053 Uiso 0.492(9) 1 calc R U P A 1
C11' C 0.8189(17) 0.6474(11) -0.0136(8) 0.051(3) Uani 0.492(9) 1 d D U P A 1
H11A H 0.7720 0.5652 -0.0473 0.061 Uiso 0.492(9) 1 calc R U P A 1
H11B H 0.8776 0.6763 -0.0510 0.061 Uiso 0.492(9) 1 calc R U P A 1
C12' C 0.9186(16) 0.6712(12) 0.0674(8) 0.051(3) Uani 0.492(9) 1 d D U P A 1
H12A H 0.9763 0.7523 0.0963 0.061 Uiso 0.492(9) 1 calc R U P A 1
H12B H 0.9892 0.6276 0.0512 0.061 Uiso 0.492(9) 1 calc R U P A 1
C13' C 0.8276(16) 0.6393(13) 0.1312(10) 0.048(3) Uani 0.492(9) 1 d D U P A 1
H13A H 0.7742 0.5575 0.1030 0.058 Uiso 0.492(9) 1 calc R U P A 1
H13B H 0.8956 0.6554 0.1837 0.058 Uiso 0.492(9) 1 calc R U P A 1
N1 N 0.6820(13) 0.7082(11) 0.1503(7) 0.034(2) Uani 0.508(9) 1 d D U P A 2
C9 C 0.5630(14) 0.6844(12) 0.0828(8) 0.041(2) Uani 0.508(9) 1 d D U P A 2
H9A H 0.4991 0.7320 0.1074 0.049 Uiso 0.508(9) 1 calc R U P A 2
H9B H 0.5013 0.6044 0.0596 0.049 Uiso 0.508(9) 1 calc R U P A 2
C10 C 0.6297(16) 0.7088(10) 0.0084(8) 0.044(2) Uani 0.508(9) 1 d D U P A 2
H10C H 0.5492 0.6881 -0.0398 0.053 Uiso 0.508(9) 1 calc R U P A 2
H10D H 0.6832 0.7903 0.0305 0.053 Uiso 0.508(9) 1 calc R U P A 2
C11 C 0.7363(17) 0.6413(11) -0.0257(8) 0.051(3) Uani 0.508(9) 1 d D U P A 2
H11C H 0.6793 0.5603 -0.0566 0.061 Uiso 0.508(9) 1 calc R U P A 2
H11D H 0.7868 0.6643 -0.0684 0.061 Uiso 0.508(9) 1 calc R U P A 2
H2S H 0.998(6) 0.438(4) 0.6048(15) 0.061 Uiso 1 1 d . U . B 3
C12 C 0.8522(15) 0.6590(12) 0.0477(8) 0.051(3) Uani 0.508(9) 1 d D U P A 2
H12C H 0.9190 0.7377 0.0736 0.061 Uiso 0.508(9) 1 calc R U P A 2
H12D H 0.9127 0.6082 0.0243 0.061 Uiso 0.508(9) 1 calc R U P A 2
C13 C 0.7738(15) 0.6340(12) 0.1174(9) 0.048(3) Uani 0.508(9) 1 d D U P A 2
H13C H 0.7107 0.5543 0.0920 0.058 Uiso 0.508(9) 1 calc R U P A 2
H13D H 0.8478 0.6466 0.1660 0.058 Uiso 0.508(9) 1 calc R U P A 2
S1S S 1.0260(4) 0.5849(3) 0.5865(3) 0.0665(11) Uani 0.5 1 d D U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.498(3) . ?
K1 O1 2.547(3) 2_666 ?
K1 C1S 3.334(7) 2_766 ?
K1 C1S 3.262(7) . ?
K1 C2S 3.314(8) . ?
K1 C2S 3.269(7) 2_766 ?
K1 C15 3.391(5) . ?
K1 C20 3.455(5) 2_666 ?
K1 C26 3.423(5) 2_666 ?
K1 C27 3.379(5) 2_666 ?
K1 C37 3.334(5) 2_666 ?
K1 S1S 3.409(4) . ?
O1 K1 2.547(3) 2_666 ?
O1 C1 1.397(5) . ?
N2 C20 1.464(6) . ?
N2 C21 1.452(6) . ?
N2 C25 1.460(6) . ?
N3 C32 1.461(6) . ?
N3 C33 1.457(6) . ?
N3 C37 1.461(6) . ?
C1 K1 3.536(5) 2_666 ?
C1 C2 1.569(6) . ?
C1 C14 1.567(7) . ?
C1 C26 1.564(7) . ?
C1S K1 3.334(7) 2_766 ?
C1S H1S 0.9927 . ?
C1S C2S 1.229(9) 2_766 ?
C1S S1S 1.251(7) . ?
C2 C3 1.398(6) . ?
C2 C7 1.388(6) . ?
C2S K1 3.269(7) 2_766 ?
C2S C1S 1.229(9) 2_766 ?
C2S H2S 1.06(5) . ?
C2S S1S 1.380(7) . ?
C3 C4 1.393(6) . ?
C3 C8 1.534(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(6) . ?
C7 H7 0.9500 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 N006 1.490(11) . ?
C8 N1 1.476(11) . ?
C14 C15 1.422(6) . ?
C14 C19 1.394(7) . ?
C15 C16 1.400(7) . ?
C15 C20 1.519(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(7) . ?
C19 H19 0.9500 . ?
C20 K1 3.455(5) 2_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.496(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.423(5) 2_666 ?
C26 C27 1.421(7) . ?
C26 C31 1.397(7) . ?
C27 K1 3.379(5) 2_666 ?
C27 C28 1.391(7) . ?
C27 C32 1.534(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.524(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.521(7) . ?
C37 K1 3.334(5) 2_666 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N006 C9' 1.450(12) . ?
N006 C13' 1.463(12) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.536(12) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.508(14) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C11' C12' 1.503(14) . ?
C12' H12A 0.9900 . ?
C12' H12B 0.9900 . ?
C12' C13' 1.534(12) . ?
C13' H13A 0.9900 . ?
C13' H13B 0.9900 . ?
N1 C9 1.447(12) . ?
N1 C13 1.469(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.546(12) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.527(14) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.526(14) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.524(12) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?

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 85.83(11) . 2_666 ?
O1 K1 C1S 145.27(18) 2_666 . ?
O1 K1 C1S 142.53(16) 2_666 2_766 ?
O1 K1 C1S 94.22(14) . . ?
O1 K1 C1S 130.78(15) . 2_766 ?
O1 K1 C2S 131.16(14) . . ?
O1 K1 C2S 166.95(16) 2_666 2_766 ?
O1 K1 C2S 130.27(15) 2_666 . ?
O1 K1 C2S 94.16(15) . 2_766 ?
O1 K1 C15 99.83(12) 2_666 . ?
O1 K1 C15 57.09(11) . . ?
O1 K1 C20 76.53(12) . 2_666 ?
O1 K1 C20 58.70(10) 2_666 2_666 ?
O1 K1 C26 125.58(12) . 2_666 ?
O1 K1 C26 44.47(11) 2_666 2_666 ?
O1 K1 C27 144.81(12) . 2_666 ?
O1 K1 C27 58.98(11) 2_666 2_666 ?
O1 K1 C37 94.95(11) 2_666 2_666 ?
O1 K1 C37 136.66(13) . 2_666 ?
O1 K1 S1S 110.06(11) . . ?
O1 K1 S1S 129.10(11) 2_666 . ?
C1S K1 C1S 43.4(2) . 2_766 ?
C1S K1 C2S 37.00(16) . . ?
C1S K1 C2S 21.69(17) . 2_766 ?
C1S K1 C15 106.95(18) 2_766 . ?
C1S K1 C15 109.28(17) . . ?
C1S K1 C20 87.47(17) . 2_666 ?
C1S K1 C20 115.63(17) 2_766 2_666 ?
C1S K1 C26 114.18(17) . 2_666 ?
C1S K1 C26 98.79(16) 2_766 2_666 ?
C1S K1 C27 84.10(15) 2_766 2_666 ?
C1S K1 C27 114.25(16) . 2_666 ?
C1S K1 C37 65.13(15) 2_766 2_666 ?
C1S K1 C37 108.03(16) . 2_666 ?
C1S K1 S1S 21.47(12) . . ?
C1S K1 S1S 40.38(14) 2_766 . ?
C2S K1 C1S 36.83(17) 2_766 2_766 ?
C2S K1 C1S 21.30(16) . 2_766 ?
C2S K1 C2S 42.8(2) 2_766 . ?
C2S K1 C15 126.91(16) . . ?
C2S K1 C15 91.04(16) 2_766 . ?
C2S K1 C20 108.58(16) 2_766 2_666 ?
C2S K1 C20 94.45(16) . 2_666 ?
C2S K1 C26 86.43(15) . 2_666 ?
C2S K1 C26 128.86(16) 2_766 2_666 ?
C2S K1 C27 78.89(14) . 2_666 ?
C2S K1 C27 120.01(16) 2_766 2_666 ?
C2S K1 C37 93.99(15) 2_766 2_666 ?
C2S K1 C37 79.22(16) . 2_666 ?
C2S K1 S1S 23.64(11) . . ?
C2S K1 S1S 39.04(14) 2_766 . ?
C15 K1 C20 130.96(13) . 2_666 ?
C15 K1 C26 135.70(12) . 2_666 ?
C15 K1 S1S 129.83(12) . . ?
C26 K1 C20 60.54(11) 2_666 2_666 ?
C27 K1 C15 124.54(12) 2_666 . ?
C27 K1 C20 84.17(12) 2_666 2_666 ?
C27 K1 C26 24.11(11) 2_666 2_666 ?
C27 K1 S1S 93.93(12) 2_666 . ?
C37 K1 C15 80.27(13) 2_666 . ?
C37 K1 C20 139.15(12) 2_666 2_666 ?
C37 K1 C26 78.73(12) 2_666 2_666 ?
C37 K1 C27 54.98(12) 2_666 2_666 ?
C37 K1 S1S 102.79(12) 2_666 . ?
S1S K1 C20 77.88(10) . 2_666 ?
S1S K1 C26 92.83(12) . 2_666 ?
K1 O1 K1 94.17(11) . 2_666 ?
C1 O1 K1 129.7(3) . . ?
C1 O1 K1 124.8(3) . 2_666 ?
C21 N2 C20 111.8(4) . . ?
C21 N2 C25 110.7(4) . . ?
C25 N2 C20 113.1(4) . . ?
C32 N3 C37 109.9(4) . . ?
C33 N3 C32 110.3(4) . . ?
C33 N3 C37 109.8(4) . . ?
O1 C1 K1 36.26(19) . 2_666 ?
O1 C1 C2 111.6(4) . . ?
O1 C1 C14 105.8(4) . . ?
O1 C1 C26 108.2(4) . . ?
C2 C1 K1 131.1(3) . 2_666 ?
C14 C1 K1 115.0(3) . 2_666 ?
C14 C1 C2 108.7(4) . . ?
C26 C1 K1 73.0(2) . 2_666 ?
C26 C1 C2 106.1(4) . . ?
C26 C1 C14 116.6(4) . . ?
K1 C1S K1 136.6(2) . 2_766 ?
K1 C1S H1S 107.2 . . ?
K1 C1S H1S 116.1 2_766 . ?
C2S C1S K1 79.5(5) 2_766 . ?
C2S C1S K1 78.4(5) 2_766 2_766 ?
C2S C1S H1S 117.4 2_766 . ?
S1S C1S K1 79.6(4) . 2_766 ?
S1S C1S K1 85.9(4) . . ?
S1S C1S H1S 113.9 . . ?
S1S C1S C2S 128.7(7) . 2_766 ?
C3 C2 C1 125.9(4) . . ?
C7 C2 C1 116.8(4) . . ?
C7 C2 C3 117.3(4) . . ?
K1 C2S K1 137.2(2) 2_766 . ?
K1 C2S H2S 106(3) . . ?
K1 C2S H2S 117(3) 2_766 . ?
C1S C2S K1 78.8(5) 2_766 2_766 ?
C1S C2S K1 80.3(5) 2_766 . ?
C1S C2S H2S 115.0(16) 2_766 . ?
C1S C2S S1S 126.3(7) 2_766 . ?
S1S C2S K1 82.0(4) . . ?
S1S C2S K1 80.9(3) . 2_766 ?
C2 C3 C8 122.7(4) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 C8 117.1(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.7(5) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 H7 118.4 . . ?
C6 C7 C2 123.2(5) . . ?
C6 C7 H7 118.4 . . ?
C3 C8 H8AA 110.5 . . ?
C3 C8 H8AB 110.5 . . ?
C3 C8 H8BC 107.7 . . ?
C3 C8 H8BD 107.7 . . ?
H8AA C8 H8AB 108.7 . . ?
H8BC C8 H8BD 107.1 . . ?
N006 C8 C3 106.3(6) . . ?
N006 C8 H8AA 110.5 . . ?
N006 C8 H8AB 110.5 . . ?
N1 C8 C3 118.6(6) . . ?
N1 C8 H8BC 107.7 . . ?
N1 C8 H8BD 107.7 . . ?
C1 C14 K1 78.9(2) . . ?
C15 C14 K1 73.6(3) . . ?
C15 C14 C1 122.8(4) . . ?
C19 C14 K1 108.5(3) . . ?
C19 C14 C1 119.9(4) . . ?
C19 C14 C15 116.1(4) . . ?
C14 C15 K1 82.7(3) . . ?
C14 C15 C20 125.8(4) . . ?
C16 C15 K1 104.2(3) . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 C20 115.0(4) . . ?
C20 C15 K1 82.3(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(5) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 H19 117.8 . . ?
C18 C19 C14 124.5(5) . . ?
C18 C19 H19 117.8 . . ?
K1 C20 K1 63.92(9) 2_666 . ?
K1 C20 H20A 57.1 2_666 . ?
K1 C20 H20A 39.4 . . ?
K1 C20 H20B 108.3 . . ?
K1 C20 H20B 51.6 2_666 . ?
N2 C20 K1 137.8(3) . . ?
N2 C20 K1 132.0(3) . 2_666 ?
N2 C20 C15 111.6(4) . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C15 C20 K1 116.3(3) . 2_666 ?
C15 C20 K1 72.4(3) . . ?
C15 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
N2 C21 C22 112.3(5) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C21 C22 C23 109.6(5) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.3(5) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.6(5) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
N2 C25 C24 110.7(4) . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C1 C26 K1 81.1(2) . 2_666 ?
C27 C26 K1 76.2(3) . 2_666 ?
C27 C26 C1 120.9(4) . . ?
C31 C26 K1 111.8(3) . 2_666 ?
C31 C26 C1 121.4(4) . . ?
C31 C26 C27 117.7(5) . . ?
C26 C27 K1 79.7(3) . 2_666 ?
C26 C27 C32 121.9(4) . . ?
C28 C27 K1 109.6(3) . 2_666 ?
C28 C27 C26 119.5(4) . . ?
C28 C27 C32 118.4(4) . . ?
C32 C27 K1 85.3(3) . 2_666 ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(5) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 118.9 . . ?
C30 C31 C26 122.2(5) . . ?
C30 C31 H31 118.9 . . ?
N3 C32 C27 114.5(4) . . ?
N3 C32 H32A 108.6 . . ?
N3 C32 H32B 108.6 . . ?
C27 C32 H32A 108.6 . . ?
C27 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N3 C33 H33A 109.2 . . ?
N3 C33 H33B 109.2 . . ?
N3 C33 C34 112.2(4) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 111.9(4) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C34 109.1(4) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.7(4) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
K1 C37 H37A 59.5 2_666 . ?
K1 C37 H37B 50.5 2_666 . ?
N3 C37 K1 110.7(3) . 2_666 ?
N3 C37 C36 112.3(4) . . ?
N3 C37 H37A 109.1 . . ?
N3 C37 H37B 109.1 . . ?
C36 C37 K1 136.7(3) . 2_666 ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C9' N006 C8 106.7(9) . . ?
C9' N006 C13' 108.1(10) . . ?
C13' N006 C8 118.6(10) . . ?
N006 C9' H9'A 109.1 . . ?
N006 C9' H9'B 109.1 . . ?
N006 C9' C10' 112.7(10) . . ?
H9'A C9' H9'B 107.8 . . ?
C10' C9' H9'A 109.1 . . ?
C10' C9' H9'B 109.1 . . ?
C9' C10' H10A 109.2 . . ?
C9' C10' H10B 109.2 . . ?
H10A C10' H10B 107.9 . . ?
C11' C10' C9' 112.0(10) . . ?
C11' C10' H10A 109.2 . . ?
C11' C10' H10B 109.2 . . ?
C10' C11' H11A 109.8 . . ?
C10' C11' H11B 109.8 . . ?
H11A C11' H11B 108.3 . . ?
C12' C11' C10' 109.3(10) . . ?
C12' C11' H11A 109.8 . . ?
C12' C11' H11B 109.8 . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
C11' C12' C13' 110.7(11) . . ?
H12A C12' H12B 108.1 . . ?
C13' C12' H12A 109.5 . . ?
C13' C12' H12B 109.5 . . ?
N006 C13' C12' 112.4(11) . . ?
N006 C13' H13A 109.1 . . ?
N006 C13' H13B 109.1 . . ?
C12' C13' H13A 109.1 . . ?
C12' C13' H13B 109.1 . . ?
H13A C13' H13B 107.8 . . ?
C9 N1 C8 112.1(9) . . ?
C9 N1 C13 111.4(11) . . ?
C13 N1 C8 102.3(9) . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.1(10) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10C 109.6 . . ?
C9 C10 H10D 109.6 . . ?
H10C C10 H10D 108.2 . . ?
C11 C10 C9 110.1(10) . . ?
C11 C10 H10C 109.6 . . ?
C11 C10 H10D 109.6 . . ?
C10 C11 H11C 109.2 . . ?
C10 C11 H11D 109.2 . . ?
H11C C11 H11D 107.9 . . ?
C12 C11 C10 112.0(10) . . ?
C12 C11 H11C 109.2 . . ?
C12 C11 H11D 109.2 . . ?
C11 C12 H12C 109.9 . . ?
C11 C12 H12D 109.9 . . ?
C11 C12 C13 108.9(11) . . ?
H12C C12 H12D 108.3 . . ?
C13 C12 H12C 109.9 . . ?
C13 C12 H12D 109.9 . . ?
N1 C13 C12 109.4(11) . . ?
N1 C13 H13C 109.8 . . ?
N1 C13 H13D 109.8 . . ?
C12 C13 H13C 109.8 . . ?
C12 C13 H13D 109.8 . . ?
H13C C13 H13D 108.2 . . ?
C1S S1S K1 72.6(4) . . ?
C1S S1S C2S 104.8(5) . . ?
C2S S1S K1 74.3(3) . . ?

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 133.8(4) . . . 2_666 ?
K1 O1 C1 C2 -95.3(4) . . . . ?
K1 O1 C1 C2 130.9(3) 2_666 . . . ?
K1 O1 C1 C14 -111.0(3) 2_666 . . . ?
K1 O1 C1 C14 22.8(5) . . . . ?
K1 O1 C1 C26 148.3(3) . . . . ?
K1 O1 C1 C26 14.6(5) 2_666 . . . ?
K1 C1 C2 C3 -132.1(4) 2_666 . . . ?
K1 C1 C2 C7 47.3(6) 2_666 . . . ?
K1 C1 C14 K1 -50.0(2) 2_666 . . . ?
K1 C1 C14 C15 12.0(6) 2_666 . . . ?
K1 C1 C14 C19 -155.1(4) 2_666 . . . ?
K1 C1 C26 C27 68.0(4) 2_666 . . . ?
K1 C1 C26 C31 -110.2(4) 2_666 . . . ?
K1 C1S S1S K1 -138.94(16) 2_766 . . . ?
K1 C1S S1S C2S -71.0(4) 2_766 . . . ?
K1 C1S S1S C2S 67.9(4) . . . . ?
K1 C2S S1S K1 140.55(16) 2_766 . . . ?
K1 C2S S1S C1S -66.7(4) . . . . ?
K1 C2S S1S C1S 73.8(4) 2_766 . . . ?
K1 C14 C15 C16 -102.2(5) . . . . ?
K1 C14 C15 C20 75.0(5) . . . . ?
K1 C14 C19 C18 80.2(6) . . . . ?
K1 C15 C16 C17 -90.0(5) . . . . ?
K1 C15 C20 K1 47.8(2) . . . 2_666 ?
K1 C15 C20 N2 -135.3(4) . . . . ?
K1 C26 C27 C28 -106.8(4) 2_666 . . . ?
K1 C26 C27 C32 77.8(4) 2_666 . . . ?
K1 C26 C31 C30 84.9(5) 2_666 . . . ?
K1 C27 C28 C29 -88.9(5) 2_666 . . . ?
K1 C27 C32 N3 -90.7(4) 2_666 . . . ?
O1 C1 C2 C3 -168.4(4) . . . . ?
O1 C1 C2 C7 10.9(6) . . . . ?
O1 C1 C14 K1 -12.5(3) . . . . ?
O1 C1 C14 C15 49.5(6) . . . . ?
O1 C1 C14 C19 -117.5(5) . . . . ?
O1 C1 C26 K1 -8.9(3) . . . 2_666 ?
O1 C1 C26 C27 59.1(5) . . . . ?
O1 C1 C26 C31 -119.1(5) . . . . ?
N2 C21 C22 C23 55.3(7) . . . . ?
N3 C33 C34 C35 56.0(6) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C1 C2 C3 C8 -2.3(8) . . . . ?
C1 C2 C7 C6 -178.8(4) . . . . ?
C1 C14 C15 K1 -64.6(4) . . . . ?
C1 C14 C15 C16 -166.9(5) . . . . ?
C1 C14 C15 C20 10.4(8) . . . . ?
C1 C14 C19 C18 167.9(5) . . . . ?
C1 C26 C27 K1 -70.6(4) . . . 2_666 ?
C1 C26 C27 C28 -177.4(4) . . . . ?
C1 C26 C27 C32 7.2(7) . . . . ?
C1 C26 C31 C30 177.7(4) . . . . ?
C1S C2S S1S K1 71.7(8) 2_766 . . . ?
C1S C2S S1S C1S 5.0(11) 2_766 . . . ?
C2 C1 C14 K1 107.5(3) . . . . ?
C2 C1 C14 C15 169.5(5) . . . . ?
C2 C1 C14 C19 2.4(6) . . . . ?
C2 C1 C26 K1 -128.8(3) . . . 2_666 ?
C2 C1 C26 C27 -60.8(5) . . . . ?
C2 C1 C26 C31 121.0(5) . . . . ?
C2 C3 C4 C5 1.8(8) . . . . ?
C2 C3 C8 N006 -148.2(7) . . . . ?
C2 C3 C8 N1 -160.4(7) . . . . ?
C2S C1S S1S K1 -73.1(8) 2_766 . . . ?
C2S C1S S1S C2S -5.1(12) 2_766 . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C3 C8 N006 C9' -169.7(9) . . . . ?
C3 C8 N006 C13' 68.1(12) . . . . ?
C3 C8 N1 C9 -163.5(9) . . . . ?
C3 C8 N1 C13 77.1(10) . . . . ?
C4 C3 C8 N006 31.6(8) . . . . ?
C4 C3 C8 N1 19.3(9) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C7 C2 C3 C4 -1.4(7) . . . . ?
C7 C2 C3 C8 178.3(5) . . . . ?
C8 C3 C4 C5 -177.9(5) . . . . ?
C8 N006 C9' C10' 173.3(10) . . . . ?
C8 N006 C13' C12' -178.5(10) . . . . ?
C8 N1 C9 C10 -176.9(9) . . . . ?
C8 N1 C13 C12 -174.9(10) . . . . ?
C14 C1 C2 C3 75.3(6) . . . . ?
C14 C1 C2 C7 -105.3(5) . . . . ?
C14 C1 C26 K1 110.0(3) . . . 2_666 ?
C14 C1 C26 C27 178.0(4) . . . . ?
C14 C1 C26 C31 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C14 C15 C20 K1 -75.2(5) . . . . ?
C14 C15 C20 K1 -27.4(6) . . . 2_666 ?
C14 C15 C20 N2 149.5(5) . . . . ?
C15 C14 C19 C18 -0.1(8) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C15 C20 K1 102.1(4) . . . . ?
C16 C15 C20 K1 150.0(4) . . . 2_666 ?
C16 C15 C20 N2 -33.1(6) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C17 C18 C19 C14 -0.7(9) . . . . ?
C19 C14 C15 K1 102.9(4) . . . . ?
C19 C14 C15 C16 0.7(7) . . . . ?
C19 C14 C15 C20 177.9(5) . . . . ?
C20 N2 C21 C22 173.0(4) . . . . ?
C20 N2 C25 C24 -174.2(4) . . . . ?
C20 C15 C16 C17 -178.0(5) . . . . ?
C21 N2 C20 K1 100.1(5) . . . 2_666 ?
C21 N2 C20 K1 -163.5(4) . . . . ?
C21 N2 C20 C15 -76.2(5) . . . . ?
C21 N2 C25 C24 59.4(6) . . . . ?
C21 C22 C23 C24 -51.5(7) . . . . ?
C22 C23 C24 C25 53.0(6) . . . . ?
C23 C24 C25 N2 -56.6(6) . . . . ?
C25 N2 C20 K1 70.8(6) . . . . ?
C25 N2 C20 K1 -25.6(6) . . . 2_666 ?
C25 N2 C20 C15 158.1(4) . . . . ?
C25 N2 C21 C22 -59.9(6) . . . . ?
C26 C1 C2 C3 -50.8(6) . . . . ?
C26 C1 C2 C7 128.6(4) . . . . ?
C26 C1 C14 K1 -132.7(3) . . . . ?
C26 C1 C14 C15 -70.7(6) . . . . ?
C26 C1 C14 C19 122.3(5) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C26 C27 C32 N3 -165.5(4) . . . . ?
C27 C26 C31 C30 -0.5(7) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 C27 C32 N3 19.0(6) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C31 C26 C27 K1 107.6(4) . . . 2_666 ?
C31 C26 C27 C28 0.9(7) . . . . ?
C31 C26 C27 C32 -174.6(4) . . . . ?
C32 N3 C33 C34 -178.9(4) . . . . ?
C32 N3 C37 K1 -4.5(4) . . . 2_666 ?
C32 N3 C37 C36 -179.6(4) . . . . ?
C32 C27 C28 C29 175.7(4) . . . . ?
C33 N3 C32 C27 -163.3(4) . . . . ?
C33 N3 C37 K1 -126.0(3) . . . 2_666 ?
C33 N3 C37 C36 58.9(6) . . . . ?
C33 C34 C35 C36 -52.8(6) . . . . ?
C34 C35 C36 C37 53.2(6) . . . . ?
C35 C36 C37 K1 128.9(5) . . . 2_666 ?
C35 C36 C37 N3 -57.8(6) . . . . ?
C37 N3 C32 C27 75.5(5) . . . . ?
C37 N3 C33 C34 -57.7(6) . . . . ?
N006 C9' C10' C11' 56.1(16) . . . . ?
C9' N006 C13' C12' 60.0(15) . . . . ?
C9' C10' C11' C12' -51.9(14) . . . . ?
C10' C11' C12' C13' 53.1(15) . . . . ?
C11' C12' C13' N006 -59.1(15) . . . . ?
C13' N006 C9' C10' -58.1(15) . . . . ?
N1 C9 C10 C11 55.7(14) . . . . ?
C9 N1 C13 C12 65.2(14) . . . . ?
C9 C10 C11 C12 -52.4(14) . . . . ?
C10 C11 C12 C13 53.6(15) . . . . ?
C11 C12 C13 N1 -58.4(15) . . . . ?
C13 N1 C9 C10 -63.0(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 294.4 61.2 '2 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2343398'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H112 K2 N6 O2'
_chemical_formula_sum            'C94 H112 K2 N6 O2'
_chemical_formula_weight         1436.09
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1208(5)
_cell_length_b                   13.8895(5)
_cell_length_c                   13.9198(5)
_cell_angle_alpha                118.070(2)
_cell_angle_beta                 103.177(2)
_cell_angle_gamma                94.963(2)
_cell_volume                     1961.45(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7175
_reflns_number_total             9418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.017
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2343399'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H116 K2 N6 O4'
_chemical_formula_sum            'C82 H116 K2 N6 O4'
_chemical_formula_weight         1328.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6214(5)
_cell_length_b                   12.9345(4)
_cell_length_c                   22.6282(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.170(2)
_cell_angle_gamma                90
_cell_volume                     4183.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.7788.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34480
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5918
_reflns_number_total             8997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+3.4054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2SC,H2SA,H2SB} of C2S, All C(H,H) groups
 At 1.5 times of:
  {H4SA,H4SB,H4SC} of C4S', {H4SD,H4SE,H4SF} of C4S
2. Restrained distances
 O1S-C3S \\sim O1S-C3S'
 with sigma of 0.02
 C4S-C3S \\sim C3S'-C4S'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S') \\sim Ueq, Uanis(C4S') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C3S') = Uanis(C3S)
Uanis(C4S') = Uanis(C4S)
4. Others
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=1-FVAR(1)
 Sof(C3S')=Sof(H3SC)=Sof(H3SD)=Sof(C4S')=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B), C21(H21B,H21A), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C32(H32B,H32A), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C3S(H3SA,H3SB), C3S'(H3SC,H3SD)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), 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:
 C2S(H2SC,H2SA,H2SB), C4S(H4SD,H4SE,H4SF), C4S'(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45659(5) 0.36404(5) 0.48986(3) 0.03340(18) Uani 1 1 d . . . . .
O1 O 0.39982(13) 0.53820(15) 0.45022(7) 0.0276(4) Uani 1 1 d . . . . .
O1S O 0.33268(19) 0.20662(19) 0.48898(11) 0.0566(7) Uani 1 1 d D . . . .
N1 N 0.08488(17) 0.7420(2) 0.28611(10) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.61424(17) 0.51741(19) 0.34649(10) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.32672(17) 0.80263(19) 0.54899(9) 0.0305(6) Uani 1 1 d . . . . .
C1 C 0.34072(19) 0.5816(2) 0.40093(11) 0.0261(6) Uani 1 1 d . . . . .
C1S C 0.2757(3) 0.1708(3) 0.43505(19) 0.0615(11) Uani 1 1 d . . . . .
H1SA H 0.2090 0.1760 0.4375 0.074 Uiso 1 1 calc R U . . .
H1SB H 0.2900 0.0974 0.4285 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2358(2) 0.5713(2) 0.40579(11) 0.0256(6) Uani 1 1 d . . . . .
C2S C 0.2933(2) 0.2345(3) 0.38412(15) 0.0539(10) Uani 1 1 d . . . . .
H2SC H 0.3595 0.2297 0.3823 0.065 Uiso 1 1 calc R U . . .
H2SA H 0.2773 0.3067 0.3903 0.065 Uiso 1 1 calc R U . . .
H2SB H 0.2547 0.2091 0.3461 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1609(2) 0.6310(2) 0.37381(11) 0.0297(6) Uani 1 1 d . . . . .
C4 C 0.0728(2) 0.6186(3) 0.38755(12) 0.0367(7) Uani 1 1 d . . . . .
H4 H 0.0223 0.6604 0.3675 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0576(2) 0.5468(3) 0.42974(13) 0.0406(8) Uani 1 1 d . . . . .
H5 H -0.0028 0.5404 0.4387 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1288(2) 0.4852(3) 0.45862(12) 0.0354(7) Uani 1 1 d . . . . .
H6 H 0.1179 0.4336 0.4863 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2170(2) 0.4990(2) 0.44696(11) 0.0295(7) Uani 1 1 d . . . . .
H7 H 0.2668 0.4572 0.4680 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1726(2) 0.7106(2) 0.32631(12) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.2034 0.7728 0.3471 0.036 Uiso 1 1 calc R U . . .
H8B H 0.2147 0.6817 0.3015 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0491(2) 0.6598(2) 0.24358(13) 0.0383(8) Uani 1 1 d . . . . .
H9A H 0.0399 0.5964 0.2662 0.046 Uiso 1 1 calc R U . . .
H9B H 0.0953 0.6443 0.2185 0.046 Uiso 1 1 calc R U . . .
C10 C -0.0436(3) 0.6909(3) 0.20266(15) 0.0552(10) Uani 1 1 d . . . . .
H10A H -0.0661 0.6344 0.1737 0.066 Uiso 1 1 calc R U . . .
H10B H -0.0910 0.7025 0.2274 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0314(3) 0.7891(3) 0.16818(16) 0.0615(11) Uani 1 1 d . . . . .
H11A H 0.0102 0.7754 0.1397 0.074 Uiso 1 1 calc R U . . .
H11B H -0.0928 0.8122 0.1445 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0105(2) 0.8726(3) 0.21211(16) 0.0524(10) Uani 1 1 d . . . . .
H12A H -0.0350 0.8927 0.2368 0.063 Uiso 1 1 calc R U . . .
H12B H 0.0238 0.9343 0.1895 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1009(2) 0.8355(2) 0.25358(13) 0.0370(7) Uani 1 1 d . . . . .
H13A H 0.1483 0.8213 0.2292 0.044 Uiso 1 1 calc R U . . .
H13B H 0.1256 0.8906 0.2830 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3538(2) 0.5184(2) 0.34359(11) 0.0276(6) Uani 1 1 d . . . . .
C15 C 0.4434(2) 0.4880(2) 0.33603(11) 0.0284(6) Uani 1 1 d . . . . .
C16 C 0.4508(2) 0.4187(2) 0.28994(12) 0.0351(7) Uani 1 1 d . . . . .
H16 H 0.5112 0.3972 0.2857 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3736(2) 0.3806(2) 0.25053(14) 0.0408(8) Uani 1 1 d . . . . .
H17 H 0.3809 0.3336 0.2196 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2853(2) 0.4112(3) 0.25620(13) 0.0407(8) Uani 1 1 d . . . . .
H18 H 0.2312 0.3865 0.2289 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2771(2) 0.4789(2) 0.30259(12) 0.0328(7) Uani 1 1 d . . . . .
H19 H 0.2162 0.4991 0.3065 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5347(2) 0.5262(2) 0.37570(11) 0.0288(6) Uani 1 1 d . . . . .
H20A H 0.5272 0.5995 0.3864 0.035 Uiso 1 1 calc R U . . .
H20B H 0.5478 0.4857 0.4137 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6090(2) 0.5961(3) 0.29950(13) 0.0382(8) Uani 1 1 d . . . . .
H21B H 0.6122 0.6656 0.3181 0.046 Uiso 1 1 calc R U . . .
H21A H 0.5483 0.5901 0.2704 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6887(2) 0.5838(3) 0.26603(13) 0.0442(8) Uani 1 1 d . . . . .
H22A H 0.6827 0.5164 0.2448 0.053 Uiso 1 1 calc R U . . .
H22B H 0.6847 0.6392 0.2354 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7829(2) 0.5895(3) 0.31000(15) 0.0461(9) Uani 1 1 d . . . . .
H23A H 0.8336 0.5734 0.2886 0.055 Uiso 1 1 calc R U . . .
H23B H 0.7931 0.6603 0.3267 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7850(2) 0.5126(3) 0.36113(14) 0.0418(8) Uani 1 1 d . . . . .
H24A H 0.7841 0.4413 0.3450 0.050 Uiso 1 1 calc R U . . .
H24B H 0.8438 0.5215 0.3918 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7020(2) 0.5278(3) 0.39073(12) 0.0346(7) Uani 1 1 d . . . . .
H25A H 0.7042 0.4758 0.4231 0.041 Uiso 1 1 calc R U . . .
H25B H 0.7053 0.5973 0.4094 0.041 Uiso 1 1 calc R U . . .
C26 C 0.36450(18) 0.6977(2) 0.39757(11) 0.0250(6) Uani 1 1 d . . . . .
C27 C 0.3536(2) 0.7663(2) 0.44451(11) 0.0270(6) Uani 1 1 d . . . . .
C28 C 0.3740(2) 0.8699(2) 0.44014(13) 0.0351(7) Uani 1 1 d . . . . .
H28 H 0.3661 0.9156 0.4715 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4058(2) 0.9088(3) 0.39085(14) 0.0416(8) Uani 1 1 d . . . . .
H29 H 0.4186 0.9805 0.3884 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4187(2) 0.8428(2) 0.34564(13) 0.0360(7) Uani 1 1 d . . . . .
H30 H 0.4420 0.8683 0.3123 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3975(2) 0.7397(2) 0.34906(12) 0.0289(6) Uani 1 1 d . . . . .
H31 H 0.4057 0.6952 0.3172 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3115(2) 0.7308(2) 0.49755(11) 0.0322(7) Uani 1 1 d . . . . .
H32B H 0.2433 0.7209 0.4829 0.039 Uiso 1 1 calc R U . . .
H32A H 0.3387 0.6629 0.5118 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2605(3) 0.7766(3) 0.58722(14) 0.0463(9) Uani 1 1 d . . . . .
H33A H 0.2715 0.7046 0.6019 0.056 Uiso 1 1 calc R U . . .
H33B H 0.1958 0.7812 0.5631 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2722(3) 0.8504(3) 0.64122(14) 0.0456(9) Uani 1 1 d . . . . .
H34A H 0.2578 0.9218 0.6265 0.055 Uiso 1 1 calc R U . . .
H34B H 0.2274 0.8313 0.6667 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3706(3) 0.8462(3) 0.67868(13) 0.0447(9) Uani 1 1 d . . . . .
H35A H 0.3782 0.8980 0.7115 0.054 Uiso 1 1 calc R U . . .
H35B H 0.3831 0.7769 0.6972 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4390(2) 0.8682(3) 0.63871(13) 0.0396(8) Uani 1 1 d . . . . .
H36A H 0.5036 0.8593 0.6623 0.048 Uiso 1 1 calc R U . . .
H36B H 0.4317 0.9408 0.6246 0.048 Uiso 1 1 calc R U . . .
C37 C 0.4227(2) 0.7958(2) 0.58412(12) 0.0336(7) Uani 1 1 d . . . . .
H37A H 0.4667 0.8138 0.5579 0.040 Uiso 1 1 calc R U . . .
H37B H 0.4358 0.7238 0.5982 0.040 Uiso 1 1 calc R U . . .
C3S C 0.3348(8) 0.1530(7) 0.5471(4) 0.082(2) Uani 0.593(6) 1 d D . P A 1
H3SA H 0.3820 0.1867 0.5792 0.098 Uiso 0.593(6) 1 calc R U P A 1
H3SB H 0.3545 0.0804 0.5437 0.098 Uiso 0.593(6) 1 calc R U P A 1
C4S C 0.2429(7) 0.1541(7) 0.5653(3) 0.098(3) Uani 0.593(6) 1 d D . P A 1
H4SD H 0.1968 0.1164 0.5352 0.147 Uiso 0.593(6) 1 calc R U P A 1
H4SE H 0.2221 0.2257 0.5677 0.147 Uiso 0.593(6) 1 calc R U P A 1
H4SF H 0.2491 0.1208 0.6048 0.147 Uiso 0.593(6) 1 calc R U P A 1
C3S' C 0.3243(13) 0.1179(9) 0.5258(5) 0.082(2) Uani 0.407(6) 1 d D U P A 2
H3SC H 0.2625 0.0843 0.5125 0.098 Uiso 0.407(6) 1 calc R U P A 2
H3SD H 0.3741 0.0668 0.5242 0.098 Uiso 0.407(6) 1 calc R U P A 2
C4S' C 0.3343(12) 0.1603(10) 0.5855(5) 0.098(3) Uani 0.407(6) 1 d D U P A 2
H4SA H 0.2849 0.2114 0.5858 0.147 Uiso 0.407(6) 1 calc R U P A 2
H4SB H 0.3956 0.1938 0.5975 0.147 Uiso 0.407(6) 1 calc R U P A 2
H4SC H 0.3293 0.1047 0.6141 0.147 Uiso 0.407(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 K1 3.7345(13) 3_666 ?
K1 O1 2.501(2) . ?
K1 O1 2.578(2) 3_666 ?
K1 O1S 2.723(3) . ?
K1 C1 3.507(3) 3_666 ?
K1 C2S 3.439(3) . ?
K1 C20 3.335(3) 3_666 ?
K1 C26 3.341(3) 3_666 ?
K1 C27 3.319(3) 3_666 ?
K1 C37 3.382(3) 3_666 ?
O1 K1 2.578(2) 3_666 ?
O1 C1 1.378(3) . ?
O1S C1S 1.403(4) . ?
O1S C3S 1.482(8) . ?
O1S C3S' 1.438(10) . ?
N1 C8 1.465(4) . ?
N1 C9 1.456(4) . ?
N1 C13 1.460(4) . ?
N2 C20 1.458(3) . ?
N2 C21 1.462(3) . ?
N2 C25 1.457(4) . ?
N3 C32 1.469(3) . ?
N3 C33 1.467(3) . ?
N3 C37 1.463(4) . ?
C1 K1 3.507(3) 3_666 ?
C1 C2 1.567(4) . ?
C1 C14 1.579(4) . ?
C1 C26 1.547(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.483(5) . ?
C2 C3 1.409(4) . ?
C2 C7 1.388(4) . ?
C2S H2SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C3 C4 1.396(4) . ?
C3 C8 1.525(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.413(4) . ?
C14 C19 1.393(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.525(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9500 . ?
C20 K1 3.335(3) 3_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 C22 1.526(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.521(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.341(3) 3_666 ?
C26 C27 1.419(4) . ?
C26 C31 1.399(3) . ?
C27 K1 3.319(3) 3_666 ?
C27 C28 1.381(4) . ?
C27 C32 1.531(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(4) . ?
C31 H31 0.9500 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.532(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(4) . ?
C37 K1 3.382(3) 3_666 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.485(12) . ?
C4S H4SD 0.9800 . ?
C4S H4SE 0.9800 . ?
C4S H4SF 0.9800 . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C3S' C4S' 1.437(13) . ?
C4S' H4SA 0.9800 . ?
C4S' H4SB 0.9800 . ?
C4S' H4SC 0.9800 . ?

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 K1 41.87(4) 3_666 3_666 ?
O1 K1 K1 43.47(5) . 3_666 ?
O1 K1 O1 85.34(6) . 3_666 ?
O1 K1 O1S 120.06(7) . . ?
O1 K1 O1S 146.88(7) 3_666 . ?
O1 K1 C1 103.85(7) . 3_666 ?
O1 K1 C1 19.49(6) 3_666 3_666 ?
O1 K1 C2S 166.93(7) 3_666 . ?
O1 K1 C2S 93.44(8) . . ?
O1 K1 C20 83.66(7) . 3_666 ?
O1 K1 C20 56.02(6) 3_666 3_666 ?
O1 K1 C26 129.50(7) . 3_666 ?
O1 K1 C26 45.25(6) 3_666 3_666 ?
O1 K1 C27 143.24(7) . 3_666 ?
O1 K1 C27 60.15(7) 3_666 3_666 ?
O1 K1 C37 96.21(7) 3_666 3_666 ?
O1 K1 C37 122.79(7) . 3_666 ?
O1S K1 K1 156.01(7) . 3_666 ?
O1S K1 C1 128.12(7) . 3_666 ?
O1S K1 C2S 42.88(8) . . ?
O1S K1 C20 102.85(7) . 3_666 ?
O1S K1 C26 103.87(7) . 3_666 ?
O1S K1 C27 96.65(7) . 3_666 ?
O1S K1 C37 87.42(8) . 3_666 ?
C1 K1 K1 60.63(5) 3_666 3_666 ?
C2S K1 K1 135.45(8) . 3_666 ?
C2S K1 C1 161.40(9) . 3_666 ?
C20 K1 K1 62.63(5) 3_666 3_666 ?
C20 K1 C1 53.68(7) 3_666 3_666 ?
C20 K1 C2S 136.85(7) 3_666 . ?
C20 K1 C26 62.16(7) 3_666 3_666 ?
C20 K1 C37 142.02(7) 3_666 3_666 ?
C26 K1 K1 86.56(5) 3_666 3_666 ?
C26 K1 C1 25.96(7) 3_666 3_666 ?
C26 K1 C2S 137.01(9) 3_666 . ?
C26 K1 C37 79.92(7) 3_666 3_666 ?
C27 K1 K1 101.12(5) 3_666 3_666 ?
C27 K1 C1 44.25(7) 3_666 3_666 ?
C27 K1 C2S 117.15(9) 3_666 . ?
C27 K1 C20 86.60(7) 3_666 3_666 ?
C27 K1 C26 24.61(6) 3_666 3_666 ?
C27 K1 C37 55.70(7) 3_666 3_666 ?
C37 K1 K1 115.93(6) 3_666 3_666 ?
C37 K1 C1 91.13(7) 3_666 3_666 ?
C37 K1 C2S 73.50(8) 3_666 . ?
K1 O1 K1 94.66(6) . 3_666 ?
C1 O1 K1 121.88(16) . 3_666 ?
C1 O1 K1 139.57(17) . . ?
C1S O1S K1 121.7(2) . . ?
C1S O1S C3S 121.0(5) . . ?
C1S O1S C3S' 97.6(6) . . ?
C3S O1S K1 117.0(4) . . ?
C3S' O1S K1 136.9(7) . . ?
C9 N1 C8 110.7(2) . . ?
C9 N1 C13 110.2(2) . . ?
C13 N1 C8 109.3(2) . . ?
C20 N2 C21 110.5(2) . . ?
C25 N2 C20 110.6(2) . . ?
C25 N2 C21 109.9(2) . . ?
C33 N3 C32 108.2(2) . . ?
C37 N3 C32 111.1(2) . . ?
C37 N3 C33 110.0(2) . . ?
O1 C1 K1 38.62(12) . 3_666 ?
O1 C1 C2 111.4(2) . . ?
O1 C1 C14 106.9(2) . . ?
O1 C1 C26 109.0(2) . . ?
C2 C1 K1 131.47(15) . 3_666 ?
C2 C1 C14 107.7(2) . . ?
C14 C1 K1 116.91(17) . 3_666 ?
C26 C1 K1 71.01(13) . 3_666 ?
C26 C1 C2 108.6(2) . . ?
C26 C1 C14 113.3(2) . . ?
O1S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
O1S C1S C2S 108.9(3) . . ?
H1SA C1S H1SB 108.3 . . ?
C2S C1S H1SA 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
C3 C2 C1 125.7(2) . . ?
C7 C2 C1 116.1(2) . . ?
C7 C2 C3 118.1(3) . . ?
K1 C2S H2SC 60.8 . . ?
K1 C2S H2SA 65.7 . . ?
K1 C2S H2SB 163.8 . . ?
C1S C2S K1 86.5(2) . . ?
C1S C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SC C2S H2SA 109.5 . . ?
H2SC C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C2 C3 C8 122.8(2) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C8 118.7(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 H7 118.6 . . ?
C6 C7 C2 122.7(3) . . ?
C6 C7 H7 118.6 . . ?
N1 C8 C3 114.3(2) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C3 C8 H8A 108.7 . . ?
C3 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.0(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(3) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.6(3) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.0(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N1 C13 C12 111.1(3) . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C1 121.3(2) . . ?
C19 C14 C1 121.2(2) . . ?
C19 C14 C15 117.0(2) . . ?
C14 C15 C20 123.9(2) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C20 116.8(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 H19 118.4 . . ?
C18 C19 C14 123.2(3) . . ?
C18 C19 H19 118.4 . . ?
K1 C20 H20A 49.8 3_666 . ?
K1 C20 H20B 58.0 3_666 . ?
N2 C20 K1 124.46(17) . 3_666 ?
N2 C20 C15 113.0(2) . . ?
N2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C15 C20 K1 122.35(16) . 3_666 ?
C15 C20 H20A 109.0 . . ?
C15 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 H21B 109.4 . . ?
N2 C21 H21A 109.4 . . ?
N2 C21 C22 111.1(3) . . ?
H21B C21 H21A 108.0 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.6(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.7(3) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.1(3) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N2 C25 C24 110.8(2) . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C1 C26 K1 83.03(14) . 3_666 ?
C27 C26 K1 76.84(16) . 3_666 ?
C27 C26 C1 120.6(2) . . ?
C31 C26 K1 110.29(17) . 3_666 ?
C31 C26 C1 122.3(2) . . ?
C31 C26 C27 117.1(3) . . ?
C26 C27 K1 78.55(16) . 3_666 ?
C26 C27 C32 121.7(2) . . ?
C28 C27 K1 110.61(19) . 3_666 ?
C28 C27 C26 119.6(2) . . ?
C28 C27 C32 118.5(2) . . ?
C32 C27 K1 86.17(17) . 3_666 ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 118.7 . . ?
C30 C31 C26 122.7(3) . . ?
C30 C31 H31 118.7 . . ?
N3 C32 C27 114.3(2) . . ?
N3 C32 H32B 108.7 . . ?
N3 C32 H32A 108.7 . . ?
C27 C32 H32B 108.7 . . ?
C27 C32 H32A 108.7 . . ?
H32B C32 H32A 107.6 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 C34 110.5(2) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.0(3) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C34 109.3(2) . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(3) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
K1 C37 H37A 51.3 3_666 . ?
K1 C37 H37B 59.9 3_666 . ?
N3 C37 K1 108.00(15) . 3_666 ?
N3 C37 C36 111.7(3) . . ?
N3 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
C36 C37 K1 140.0(2) . 3_666 ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
O1S C3S H3SA 109.0 . . ?
O1S C3S H3SB 109.0 . . ?
O1S C3S C4S 113.0(7) . . ?
H3SA C3S H3SB 107.8 . . ?
C4S C3S H3SA 109.0 . . ?
C4S C3S H3SB 109.0 . . ?
C3S C4S H4SD 109.5 . . ?
C3S C4S H4SE 109.5 . . ?
C3S C4S H4SF 109.5 . . ?
H4SD C4S H4SE 109.5 . . ?
H4SD C4S H4SF 109.5 . . ?
H4SE C4S H4SF 109.5 . . ?
O1S C3S' H3SC 111.0 . . ?
O1S C3S' H3SD 111.0 . . ?
H3SC C3S' H3SD 109.0 . . ?
C4S' C3S' O1S 103.7(9) . . ?
C4S' C3S' H3SC 111.0 . . ?
C4S' C3S' H3SD 111.0 . . ?
C3S' C4S' H4SA 109.5 . . ?
C3S' C4S' H4SB 109.5 . . ?
C3S' C4S' H4SC 109.5 . . ?
H4SA C4S' H4SB 109.5 . . ?
H4SA C4S' H4SC 109.5 . . ?
H4SB C4S' H4SC 109.5 . . ?

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 -151.3(3) . . . 3_666 ?
K1 O1 C1 C2 78.2(3) . . . . ?
K1 O1 C1 C2 -130.47(18) 3_666 . . . ?
K1 O1 C1 C14 -39.2(3) . . . . ?
K1 O1 C1 C14 112.19(19) 3_666 . . . ?
K1 O1 C1 C26 -10.6(3) 3_666 . . . ?
K1 O1 C1 C26 -161.92(17) . . . . ?
K1 O1S C1S C2S -2.2(4) . . . . ?
K1 O1S C3S C4S 123.5(6) . . . . ?
K1 O1S C3S' C4S' 52.9(17) . . . . ?
K1 C1 C2 C3 121.2(2) 3_666 . . . ?
K1 C1 C2 C7 -56.5(3) 3_666 . . . ?
K1 C1 C14 C15 -1.8(3) 3_666 . . . ?
K1 C1 C14 C19 169.7(2) 3_666 . . . ?
K1 C1 C26 C27 -70.2(2) 3_666 . . . ?
K1 C1 C26 C31 109.6(3) 3_666 . . . ?
K1 C26 C27 C28 107.3(3) 3_666 . . . ?
K1 C26 C27 C32 -78.1(3) 3_666 . . . ?
K1 C26 C31 C30 -85.5(3) 3_666 . . . ?
K1 C27 C28 C29 87.8(3) 3_666 . . . ?
K1 C27 C32 N3 91.3(2) 3_666 . . . ?
O1 C1 C2 C3 160.5(3) . . . . ?
O1 C1 C2 C7 -17.1(3) . . . . ?
O1 C1 C14 C15 -42.2(3) . . . . ?
O1 C1 C14 C19 129.3(3) . . . . ?
O1 C1 C26 K1 6.96(17) . . . 3_666 ?
O1 C1 C26 C27 -63.2(3) . . . . ?
O1 C1 C26 C31 116.6(3) . . . . ?
O1S C1S C2S K1 1.5(3) . . . . ?
N1 C9 C10 C11 58.3(4) . . . . ?
N2 C21 C22 C23 -57.4(4) . . . . ?
N3 C33 C34 C35 -58.6(4) . . . . ?
C1 C2 C3 C4 -174.1(3) . . . . ?
C1 C2 C3 C8 4.0(4) . . . . ?
C1 C2 C7 C6 176.4(2) . . . . ?
C1 C14 C15 C16 169.9(2) . . . . ?
C1 C14 C15 C20 -9.8(4) . . . . ?
C1 C14 C19 C18 -171.0(3) . . . . ?
C1 C26 C27 K1 73.6(2) . . . 3_666 ?
C1 C26 C27 C28 -179.1(3) . . . . ?
C1 C26 C27 C32 -4.6(4) . . . . ?
C1 C26 C31 C30 179.9(3) . . . . ?
C1S O1S C3S C4S -62.5(9) . . . . ?
C1S O1S C3S' C4S' -150.3(12) . . . . ?
C2 C1 C14 C15 -162.0(2) . . . . ?
C2 C1 C14 C19 9.5(3) . . . . ?
C2 C1 C26 K1 128.53(16) . . . 3_666 ?
C2 C1 C26 C27 58.3(3) . . . . ?
C2 C1 C26 C31 -121.8(3) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C8 N1 162.9(3) . . . . ?
C3 C2 C7 C6 -1.5(4) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C3 C8 N1 -19.1(4) . . . . ?
C4 C5 C6 C7 2.9(5) . . . . ?
C5 C6 C7 C2 -1.8(4) . . . . ?
C7 C2 C3 C4 3.6(4) . . . . ?
C7 C2 C3 C8 -178.3(2) . . . . ?
C8 N1 C9 C10 178.5(2) . . . . ?
C8 N1 C13 C12 -178.7(3) . . . . ?
C8 C3 C4 C5 179.3(3) . . . . ?
C9 N1 C8 C3 -72.9(3) . . . . ?
C9 N1 C13 C12 59.5(3) . . . . ?
C9 C10 C11 C12 -54.5(4) . . . . ?
C10 C11 C12 C13 53.9(4) . . . . ?
C11 C12 C13 N1 -56.9(4) . . . . ?
C13 N1 C8 C3 165.6(2) . . . . ?
C13 N1 C9 C10 -60.4(3) . . . . ?
C14 C1 C2 C3 -82.6(3) . . . . ?
C14 C1 C2 C7 99.7(3) . . . . ?
C14 C1 C26 K1 -111.9(2) . . . 3_666 ?
C14 C1 C26 C27 177.9(2) . . . . ?
C14 C1 C26 C31 -2.3(4) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C14 C15 C20 K1 17.3(3) . . . 3_666 ?
C14 C15 C20 N2 -157.8(2) . . . . ?
C15 C14 C19 C18 0.9(4) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C15 C20 K1 -162.45(19) . . . 3_666 ?
C16 C15 C20 N2 22.4(4) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C14 0.6(5) . . . . ?
C19 C14 C15 C16 -2.0(4) . . . . ?
C19 C14 C15 C20 178.3(2) . . . . ?
C20 N2 C21 C22 -176.7(3) . . . . ?
C20 N2 C25 C24 176.7(3) . . . . ?
C20 C15 C16 C17 -178.6(3) . . . . ?
C21 N2 C20 K1 -101.6(2) . . . 3_666 ?
C21 N2 C20 C15 73.5(3) . . . . ?
C21 N2 C25 C24 -61.0(3) . . . . ?
C21 C22 C23 C24 52.9(4) . . . . ?
C22 C23 C24 C25 -53.3(4) . . . . ?
C23 C24 C25 N2 57.8(4) . . . . ?
C25 N2 C20 K1 20.3(3) . . . 3_666 ?
C25 N2 C20 C15 -164.7(2) . . . . ?
C25 N2 C21 C22 61.0(3) . . . . ?
C26 C1 C2 C3 40.4(3) . . . . ?
C26 C1 C2 C7 -137.3(2) . . . . ?
C26 C1 C14 C15 77.9(3) . . . . ?
C26 C1 C14 C19 -110.6(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C26 C27 C32 N3 165.4(3) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C28 C27 C32 N3 -20.1(4) . . . . ?
C28 C29 C30 C31 1.7(5) . . . . ?
C29 C30 C31 C26 -1.1(5) . . . . ?
C31 C26 C27 K1 -106.3(2) . . . 3_666 ?
C31 C26 C27 C28 1.1(4) . . . . ?
C31 C26 C27 C32 175.6(3) . . . . ?
C32 N3 C33 C34 -179.1(3) . . . . ?
C32 N3 C37 K1 6.0(2) . . . 3_666 ?
C32 N3 C37 C36 -178.6(2) . . . . ?
C32 C27 C28 C29 -175.2(3) . . . . ?
C33 N3 C32 C27 162.9(3) . . . . ?
C33 N3 C37 K1 125.9(2) . . . 3_666 ?
C33 N3 C37 C36 -58.7(3) . . . . ?
C33 C34 C35 C36 55.3(4) . . . . ?
C34 C35 C36 C37 -54.0(4) . . . . ?
C35 C36 C37 K1 -130.1(3) . . . 3_666 ?
C35 C36 C37 N3 56.7(3) . . . . ?
C37 N3 C32 C27 -76.2(3) . . . . ?
C37 N3 C33 C34 59.3(4) . . . . ?
C3S O1S C1S C2S -175.8(6) . . . . ?
C3S' O1S C1S C2S -163.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 355.7 74.7 ?
2 0.000 0.500 0.000 355.7 74.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2343400'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H111 K2 N6 O2, 2(C7 H8)'
_chemical_formula_sum            'C102 H127 K2 N6 O2'
_chemical_formula_weight         1547.29
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1563(3)
_cell_length_b                   14.0953(3)
_cell_length_c                   19.3873(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.0040(10)
_cell_angle_gamma                90
_cell_volume                     4264.51(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    214
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.2648
_exptl_absorpt_correction_T_min  0.1660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.6269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7408
_reflns_number_total             10311
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.8020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8S'-C1E \\sim C14S-C8S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C13S)
\\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(C9S') \\sim Ueq,
Uanis(C8S') \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C14S) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1E) = Uanis(C14S)
Uanis(C1B) = Uanis(C12S)
Uanis(C1C) = Uanis(C11S)
Uanis(C8S) = Uanis(C8S')
Uanis(C1D) = Uanis(C10S)
Uanis(C9S) = Uanis(C9S')
Uanis(C1A) = Uanis(C13S)
4. Others
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C9S')=Sof(H9S')=Sof(C8S')=Sof(C1A)=
 Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=1-FVAR(1)
 Sof(C10S)=Sof(H10S)=Sof(C9S)=Sof(H9S)=Sof(C8S)=Sof(C13S)=Sof(H13S)=Sof(C12S)=
 Sof(H12S)=Sof(C11S)=Sof(H11S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Fixed Sof: H18(0.5)
5.a 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), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
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), C9S'(H9S'), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C10S(H10S),
 C9S(H9S), C13S(H13S), C12S(H12S), C11S(H11S)
5.c Fitted hexagon refined as free rotating group:
 C9S'(C8S',C1A,C1B,C1C,C1D), C10S(C9S,C8S,C13S,C12S,C11S)
5.d Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C1E(H1EA,H1EB,H1EC), C14S(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41981(2) 0.59884(3) 0.50415(2) 0.01778(10) Uani 1 1 d . . . . .
O1 O 0.51504(7) 0.48606(9) 0.58941(6) 0.0146(2) Uani 1 1 d . . . . .
N1 N 0.53572(9) 0.34410(10) 0.87890(7) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.32310(9) 0.28196(11) 0.46770(7) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.78413(9) 0.42065(11) 0.67570(7) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.50190(10) 0.43940(12) 0.64832(8) 0.0136(3) Uani 1 1 d . . . . .
C1S C 0.38964(11) 0.84958(13) 0.56567(10) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.53665(10) 0.49878(12) 0.71839(8) 0.0135(3) Uani 1 1 d . . . . .
C2S C 0.41147(12) 0.78665(14) 0.62290(10) 0.0227(4) Uani 1 1 d . . . . .
H2S H 0.4654 0.7928 0.6568 0.027 Uiso 1 1 calc R U . . .
C3 C 0.55324(10) 0.46317(12) 0.78865(9) 0.0144(3) Uani 1 1 d . . . . .
C3S C 0.35574(12) 0.71506(14) 0.63117(10) 0.0239(4) Uani 1 1 d . . . . .
H3S H 0.3717 0.6726 0.6704 0.029 Uiso 1 1 calc R U . . .
C4 C 0.58692(10) 0.52433(13) 0.84580(9) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.5989 0.5003 0.8931 0.020 Uiso 1 1 calc R U . . .
C4S C 0.27702(12) 0.70557(14) 0.58229(10) 0.0235(4) Uani 1 1 d . . . . .
H4S H 0.2388 0.6567 0.5878 0.028 Uiso 1 1 calc R U . . .
C5 C 0.60324(11) 0.61881(13) 0.83530(9) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.6264 0.6590 0.8750 0.022 Uiso 1 1 calc R U . . .
C5S C 0.25421(12) 0.76791(14) 0.52517(10) 0.0225(4) Uani 1 1 d . . . . .
H5S H 0.2000 0.7619 0.4916 0.027 Uiso 1 1 calc R U . . .
C6 C 0.58551(10) 0.65444(13) 0.76636(9) 0.0177(4) Uani 1 1 d . . . . .
H6 H 0.5958 0.7193 0.7583 0.021 Uiso 1 1 calc R U . . .
C6S C 0.31013(11) 0.83896(14) 0.51683(10) 0.0217(4) Uani 1 1 d . . . . .
H6S H 0.2940 0.8810 0.4773 0.026 Uiso 1 1 calc R U . . .
C7 C 0.55264(10) 0.59408(13) 0.70949(9) 0.0151(3) Uani 1 1 d . . . . .
H7 H 0.5405 0.6190 0.6624 0.018 Uiso 1 1 calc R U . . .
C7S C 0.44966(13) 0.92715(15) 0.55618(12) 0.0316(5) Uani 1 1 d . . . . .
H7SA H 0.4714 0.9131 0.5145 0.047 Uiso 1 1 calc R U . . .
H7SB H 0.4978 0.9311 0.5989 0.047 Uiso 1 1 calc R U . . .
H7SC H 0.4190 0.9878 0.5489 0.047 Uiso 1 1 calc R U . . .
C8 C 0.53712(11) 0.36012(13) 0.80462(8) 0.0161(4) Uani 1 1 d . . . . .
H8A H 0.4816 0.3399 0.7729 0.019 Uiso 1 1 calc R U . . .
H8B H 0.5825 0.3201 0.7937 0.019 Uiso 1 1 calc R U . . .
C9 C 0.54927(11) 0.24401(13) 0.89817(9) 0.0179(4) Uani 1 1 d . . . . .
H9A H 0.6029 0.2219 0.8878 0.022 Uiso 1 1 calc R U . . .
H9B H 0.5013 0.2060 0.8690 0.022 Uiso 1 1 calc R U . . .
C10 C 0.55483(11) 0.22934(14) 0.97700(9) 0.0208(4) Uani 1 1 d . . . . .
H10A H 0.6059 0.2627 1.0062 0.025 Uiso 1 1 calc R U . . .
H10B H 0.5612 0.1609 0.9885 0.025 Uiso 1 1 calc R U . . .
C11 C 0.47452(12) 0.26721(14) 0.99504(10) 0.0232(4) Uani 1 1 d . . . . .
H11A H 0.4247 0.2276 0.9714 0.028 Uiso 1 1 calc R U . . .
H11B H 0.4817 0.2636 1.0473 0.028 Uiso 1 1 calc R U . . .
C12 C 0.45804(12) 0.36967(14) 0.97040(9) 0.0221(4) Uani 1 1 d . . . . .
H12A H 0.4028 0.3912 0.9780 0.027 Uiso 1 1 calc R U . . .
H12B H 0.5040 0.4108 0.9989 0.027 Uiso 1 1 calc R U . . .
C13 C 0.45558(11) 0.37794(14) 0.89178(9) 0.0194(4) Uani 1 1 d . . . . .
H13A H 0.4072 0.3401 0.8631 0.023 Uiso 1 1 calc R U . . .
H13B H 0.4463 0.4450 0.8766 0.023 Uiso 1 1 calc R U . . .
C14 C 0.40208(10) 0.42867(12) 0.63570(9) 0.0144(3) Uani 1 1 d . . . . .
C15 C 0.34857(11) 0.39591(12) 0.57000(9) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.25989(11) 0.40382(13) 0.55695(9) 0.0182(4) Uani 1 1 d . . . . .
H16 H 0.2247 0.3818 0.5127 0.022 Uiso 1 1 calc R U . . .
C17 C 0.22138(11) 0.44294(13) 0.60658(10) 0.0204(4) Uani 1 1 d . . . . .
H17 H 0.1608 0.4489 0.5959 0.024 Uiso 1 1 calc R U . . .
C18 C 0.27217(11) 0.47302(13) 0.67160(9) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.2469 0.4987 0.7067 0.024 Uiso 0.5 1 calc R U P . .
C19 C 0.36076(11) 0.46520(13) 0.68513(9) 0.0164(4) Uani 1 1 d . . . . .
H19 H 0.3950 0.4857 0.7302 0.020 Uiso 1 1 calc R U . . .
C20 C 0.38135(11) 0.35333(13) 0.50974(9) 0.0166(4) Uani 1 1 d . . . . .
H20A H 0.3896 0.4049 0.4775 0.020 Uiso 1 1 calc R U . . .
H20B H 0.4379 0.3236 0.5303 0.020 Uiso 1 1 calc R U . . .
C21 C 0.32431(11) 0.19483(13) 0.50909(9) 0.0178(4) Uani 1 1 d . . . . .
H21A H 0.3062 0.2094 0.5530 0.021 Uiso 1 1 calc R U . . .
H21B H 0.3835 0.1697 0.5236 0.021 Uiso 1 1 calc R U . . .
C22 C 0.26512(11) 0.11997(13) 0.46613(9) 0.0195(4) Uani 1 1 d . . . . .
H22A H 0.2053 0.1431 0.4546 0.023 Uiso 1 1 calc R U . . .
H22B H 0.2685 0.0615 0.4950 0.023 Uiso 1 1 calc R U . . .
C23 C 0.28991(11) 0.09760(14) 0.39729(9) 0.0216(4) Uani 1 1 d . . . . .
H23A H 0.3469 0.0669 0.4086 0.026 Uiso 1 1 calc R U . . .
H23B H 0.2477 0.0532 0.3679 0.026 Uiso 1 1 calc R U . . .
C24 C 0.29220(12) 0.18893(14) 0.35595(9) 0.0226(4) Uani 1 1 d . . . . .
H24A H 0.3140 0.1752 0.3137 0.027 Uiso 1 1 calc R U . . .
H24B H 0.2334 0.2144 0.3388 0.027 Uiso 1 1 calc R U . . .
C25 C 0.34918(11) 0.26271(14) 0.40229(9) 0.0188(4) Uani 1 1 d . . . . .
H25A H 0.4092 0.2400 0.4149 0.023 Uiso 1 1 calc R U . . .
H25B H 0.3468 0.3223 0.3748 0.023 Uiso 1 1 calc R U . . .
C26 C 0.55194(10) 0.34422(12) 0.65611(8) 0.0138(3) Uani 1 1 d . . . . .
C27 C 0.64199(11) 0.34341(13) 0.66604(8) 0.0151(3) Uani 1 1 d . . . . .
C28 C 0.68288(11) 0.25631(13) 0.66492(9) 0.0188(4) Uani 1 1 d . . . . .
H28 H 0.7432 0.2554 0.6715 0.023 Uiso 1 1 calc R U . . .
C29 C 0.63846(12) 0.17119(13) 0.65448(9) 0.0208(4) Uani 1 1 d . . . . .
H29 H 0.6676 0.1132 0.6522 0.025 Uiso 1 1 calc R U . . .
C30 C 0.55137(12) 0.17172(13) 0.64753(9) 0.0201(4) Uani 1 1 d . . . . .
H30 H 0.5203 0.1138 0.6417 0.024 Uiso 1 1 calc R U . . .
C31 C 0.50922(11) 0.25755(13) 0.64905(8) 0.0162(4) Uani 1 1 d . . . . .
H31 H 0.4494 0.2570 0.6451 0.019 Uiso 1 1 calc R U . . .
C32 C 0.69636(10) 0.43252(13) 0.68238(9) 0.0164(4) Uani 1 1 d . . . . .
H32A H 0.6681 0.4835 0.6495 0.020 Uiso 1 1 calc R U . . .
H32B H 0.6988 0.4532 0.7317 0.020 Uiso 1 1 calc R U . . .
C33 C 0.83954(11) 0.49529(14) 0.71512(10) 0.0227(4) Uani 1 1 d . . . . .
H33A H 0.8374 0.4942 0.7657 0.027 Uiso 1 1 calc R U . . .
H33B H 0.8184 0.5579 0.6949 0.027 Uiso 1 1 calc R U . . .
C34 C 0.93153(12) 0.48204(16) 0.71127(11) 0.0298(5) Uani 1 1 d . . . . .
H34A H 0.9542 0.4217 0.7349 0.036 Uiso 1 1 calc R U . . .
H34B H 0.9672 0.5344 0.7371 0.036 Uiso 1 1 calc R U . . .
C35 C 0.93720(13) 0.48054(15) 0.63429(11) 0.0301(5) Uani 1 1 d . . . . .
H35A H 0.9965 0.4653 0.6327 0.036 Uiso 1 1 calc R U . . .
H35B H 0.9223 0.5438 0.6124 0.036 Uiso 1 1 calc R U . . .
C36 C 0.87571(12) 0.40643(14) 0.59254(10) 0.0240(4) Uani 1 1 d . . . . .
H36A H 0.8751 0.4100 0.5414 0.029 Uiso 1 1 calc R U . . .
H36B H 0.8956 0.3423 0.6102 0.029 Uiso 1 1 calc R U . . .
C37 C 0.78576(11) 0.42237(14) 0.60066(9) 0.0201(4) Uani 1 1 d . . . . .
H37A H 0.7642 0.4844 0.5795 0.024 Uiso 1 1 calc R U . . .
H37B H 0.7473 0.3724 0.5743 0.024 Uiso 1 1 calc R U . . .
C1E C 0.3729(13) 0.7665(15) 0.8119(15) 0.0330(15) Uani 0.455(16) 1 d D U P A 2
H1EA H 0.3967 0.7929 0.8597 0.050 Uiso 0.455(16) 1 calc R U P A 2
H1EB H 0.3482 0.8177 0.7788 0.050 Uiso 0.455(16) 1 calc R U P A 2
H1EC H 0.4186 0.7351 0.7956 0.050 Uiso 0.455(16) 1 calc R U P A 2
C9S' C 0.3294(4) 0.6113(7) 0.8514(4) 0.0217(10) Uani 0.455(16) 1 d G U P A 2
H9S' H 0.3882 0.6001 0.8737 0.026 Uiso 0.455(16) 1 calc R U P A 2
C8S' C 0.3043(5) 0.6955(7) 0.8145(5) 0.0225(7) Uani 0.455(16) 1 d DG U P A 2
C1A C 0.2182(6) 0.7120(6) 0.7819(5) 0.0254(10) Uani 0.455(16) 1 d G U P A 2
H1A H 0.2011 0.7694 0.7567 0.030 Uiso 0.455(16) 1 calc R U P A 2
C1B C 0.1572(5) 0.6443(6) 0.7864(5) 0.0271(11) Uani 0.455(16) 1 d G U P A 2
H1B H 0.0984 0.6556 0.7641 0.033 Uiso 0.455(16) 1 calc R U P A 2
C1C C 0.1822(5) 0.5602(6) 0.8233(5) 0.0272(8) Uani 0.455(16) 1 d G U P A 2
H1C H 0.1405 0.5140 0.8263 0.033 Uiso 0.455(16) 1 calc R U P A 2
C1D C 0.2683(6) 0.5437(5) 0.8558(5) 0.0259(10) Uani 0.455(16) 1 d G U P A 2
H1D H 0.2854 0.4862 0.8811 0.031 Uiso 0.455(16) 1 calc R U P A 2
C10S C 0.2475(5) 0.5304(5) 0.8574(4) 0.0259(10) Uani 0.545(16) 1 d G U P A 1
H10S H 0.2593 0.4743 0.8855 0.031 Uiso 0.545(16) 1 calc R U P A 1
C9S C 0.3129(4) 0.5946(5) 0.8578(4) 0.0217(10) Uani 0.545(16) 1 d G U P A 1
H9S H 0.3693 0.5825 0.8861 0.026 Uiso 0.545(16) 1 calc R U P A 1
C8S C 0.2956(5) 0.6767(5) 0.8167(4) 0.0225(7) Uani 0.545(16) 1 d DG U P A 1
C13S C 0.2131(5) 0.6944(5) 0.7754(4) 0.0254(10) Uani 0.545(16) 1 d G U P A 1
H13S H 0.2013 0.7504 0.7473 0.030 Uiso 0.545(16) 1 calc R U P A 1
C12S C 0.1477(4) 0.6301(6) 0.7750(4) 0.0271(11) Uani 0.545(16) 1 d G U P A 1
H12S H 0.0913 0.6422 0.7467 0.033 Uiso 0.545(16) 1 calc R U P A 1
C11S C 0.1650(4) 0.5481(5) 0.8161(4) 0.0272(8) Uani 0.545(16) 1 d G U P A 1
H11S H 0.1203 0.5041 0.8158 0.033 Uiso 0.545(16) 1 calc R U P A 1
C14S C 0.3660(10) 0.7485(12) 0.8158(12) 0.0330(15) Uani 0.545(16) 1 d D U P A 1
H14A H 0.3761 0.7885 0.8585 0.050 Uiso 0.545(16) 1 calc R U P A 1
H14B H 0.3483 0.7882 0.7731 0.050 Uiso 0.545(16) 1 calc R U P A 1
H14C H 0.4189 0.7148 0.8153 0.050 Uiso 0.545(16) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 K1 3.8367(8) 3_666 ?
K1 O1 2.6114(12) 3_666 ?
K1 O1 2.5119(12) . ?
K1 C2S 3.5336(19) . ?
K1 C3S 3.3375(19) . ?
K1 C4S 3.4189(18) . ?
K1 C15 3.4491(17) . ?
K1 C20 3.5224(19) . ?
K1 C20 3.3609(17) 3_666 ?
K1 C26 3.3529(16) 3_666 ?
K1 C27 3.2925(16) 3_666 ?
K1 C37 3.4284(18) 3_666 ?
O1 K1 2.6114(12) 3_666 ?
O1 C1 1.3811(19) . ?
N1 C8 1.464(2) . ?
N1 C9 1.461(2) . ?
N1 C13 1.461(2) . ?
N2 C20 1.471(2) . ?
N2 C21 1.464(2) . ?
N2 C25 1.462(2) . ?
N3 C32 1.467(2) . ?
N3 C33 1.462(2) . ?
N3 C37 1.462(2) . ?
C1 C2 1.570(2) . ?
C1 C14 1.575(2) . ?
C1 C26 1.553(2) . ?
C1S C2S 1.393(3) . ?
C1S C6S 1.393(2) . ?
C1S C7S 1.504(3) . ?
C2 C3 1.411(2) . ?
C2 C7 1.387(2) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.389(3) . ?
C3 C4 1.398(2) . ?
C3 C8 1.522(2) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C6S H6S 0.9500 . ?
C7 H7 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.419(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.393(2) . ?
C15 C20 1.525(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9500 . ?
C20 K1 3.3609(17) 3_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.3528(16) 3_666 ?
C26 C27 1.417(2) . ?
C26 C31 1.392(2) . ?
C27 K1 3.2925(16) 3_666 ?
C27 C28 1.397(2) . ?
C27 C32 1.518(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(2) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.519(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.518(2) . ?
C37 K1 3.4284(18) 3_666 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C8S' 1.504(11) . ?
C9S' H9S' 0.9500 . ?
C9S' C8S' 1.3900 . ?
C9S' C1D 1.3900 . ?
C8S' C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C10S H10S 0.9500 . ?
C10S C9S 1.3900 . ?
C10S C11S 1.3900 . ?
C9S H9S 0.9500 . ?
C9S C8S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.526(9) . ?
C13S H13S 0.9500 . ?
C13S C12S 1.3900 . ?
C12S H12S 0.9500 . ?
C12S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?

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 K1 40.53(3) 3_666 3_666 ?
O1 K1 K1 42.50(3) . 3_666 ?
O1 K1 O1 83.03(4) . 3_666 ?
O1 K1 C2S 152.38(4) 3_666 . ?
O1 K1 C2S 99.53(4) . . ?
O1 K1 C3S 94.54(4) . . ?
O1 K1 C3S 174.41(4) 3_666 . ?
O1 K1 C4S 161.62(4) 3_666 . ?
O1 K1 C4S 110.83(4) . . ?
O1 K1 C15 96.33(4) 3_666 . ?
O1 K1 C15 55.80(4) . . ?
O1 K1 C20 75.19(4) . 3_666 ?
O1 K1 C20 56.01(4) . . ?
O1 K1 C20 71.17(4) 3_666 . ?
O1 K1 C20 58.04(4) 3_666 3_666 ?
O1 K1 C26 44.75(4) 3_666 3_666 ?
O1 K1 C26 123.65(4) . 3_666 ?
O1 K1 C27 142.29(4) . 3_666 ?
O1 K1 C27 59.29(4) 3_666 3_666 ?
O1 K1 C37 132.00(4) . 3_666 ?
O1 K1 C37 92.93(4) 3_666 3_666 ?
C2S K1 K1 135.35(3) . 3_666 ?
C3S K1 K1 136.83(4) . 3_666 ?
C3S K1 C2S 23.10(4) . . ?
C3S K1 C4S 23.56(4) . . ?
C3S K1 C15 86.39(5) . . ?
C3S K1 C20 116.49(5) . 3_666 ?
C3S K1 C20 111.64(4) . . ?
C3S K1 C26 135.15(5) . 3_666 ?
C3S K1 C37 92.42(4) . 3_666 ?
C4S K1 K1 151.48(4) . 3_666 ?
C4S K1 C2S 40.34(4) . . ?
C4S K1 C15 82.70(4) . . ?
C4S K1 C20 105.91(4) . . ?
C4S K1 C37 68.89(4) . 3_666 ?
C15 K1 K1 72.96(3) . 3_666 ?
C15 K1 C2S 107.91(4) . . ?
C15 K1 C20 25.24(4) . . ?
C20 K1 K1 54.14(3) . 3_666 ?
C20 K1 K1 58.15(3) 3_666 3_666 ?
C20 K1 C2S 132.78(4) . . ?
C20 K1 C2S 95.76(4) 3_666 . ?
C20 K1 C4S 135.71(5) 3_666 . ?
C20 K1 C15 127.84(4) 3_666 . ?
C20 K1 C20 112.30(3) 3_666 . ?
C20 K1 C37 140.30(4) 3_666 3_666 ?
C26 K1 K1 83.08(3) 3_666 3_666 ?
C26 K1 C2S 117.50(4) 3_666 . ?
C26 K1 C4S 125.07(4) 3_666 . ?
C26 K1 C15 132.85(4) 3_666 . ?
C26 K1 C20 109.33(4) 3_666 . ?
C26 K1 C20 61.01(4) 3_666 3_666 ?
C26 K1 C37 79.34(4) 3_666 3_666 ?
C27 K1 K1 99.81(3) 3_666 3_666 ?
C27 K1 C2S 114.51(4) 3_666 . ?
C27 K1 C3S 123.13(5) 3_666 . ?
C27 K1 C4S 105.72(4) 3_666 . ?
C27 K1 C15 122.16(4) 3_666 . ?
C27 K1 C20 105.28(4) 3_666 . ?
C27 K1 C20 85.31(4) 3_666 3_666 ?
C27 K1 C26 24.61(4) 3_666 3_666 ?
C27 K1 C37 55.37(4) 3_666 3_666 ?
C37 K1 K1 118.23(3) 3_666 3_666 ?
C37 K1 C2S 104.89(4) 3_666 . ?
C37 K1 C15 77.42(4) 3_666 . ?
C37 K1 C20 77.35(4) 3_666 . ?
K1 O1 K1 96.96(4) . 3_666 ?
C1 O1 K1 130.27(10) . . ?
C1 O1 K1 122.15(10) . 3_666 ?
C9 N1 C8 111.17(13) . . ?
C13 N1 C8 110.98(13) . . ?
C13 N1 C9 110.63(14) . . ?
C21 N2 C20 110.73(13) . . ?
C25 N2 C20 108.70(13) . . ?
C25 N2 C21 110.72(14) . . ?
C33 N3 C32 110.30(13) . . ?
C37 N3 C32 110.66(13) . . ?
C37 N3 C33 109.99(14) . . ?
O1 C1 C2 111.37(14) . . ?
O1 C1 C14 106.72(13) . . ?
O1 C1 C26 107.71(13) . . ?
C2 C1 C14 107.94(13) . . ?
C26 C1 C2 108.40(13) . . ?
C26 C1 C14 114.74(14) . . ?
C2S C1S C7S 121.48(17) . . ?
C6S C1S C2S 118.16(17) . . ?
C6S C1S C7S 120.36(17) . . ?
C3 C2 C1 125.56(15) . . ?
C7 C2 C1 116.43(14) . . ?
C7 C2 C3 118.01(15) . . ?
K1 C2S H2S 109.7 . . ?
C1S C2S K1 90.15(11) . . ?
C1S C2S H2S 119.4 . . ?
C3S C2S K1 70.50(11) . . ?
C3S C2S C1S 121.11(17) . . ?
C3S C2S H2S 119.4 . . ?
C2 C3 C8 122.44(15) . . ?
C4 C3 C2 118.92(16) . . ?
C4 C3 C8 118.64(15) . . ?
K1 C3S H3S 102.1 . . ?
C2S C3S K1 86.40(11) . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S K1 81.52(11) . . ?
C4S C3S C2S 120.01(18) . . ?
C4S C3S H3S 120.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.81(16) . . ?
C5 C4 H4 119.1 . . ?
K1 C4S H4S 105.3 . . ?
C3S C4S K1 74.91(11) . . ?
C3S C4S H4S 120.2 . . ?
C3S C4S C5S 119.57(18) . . ?
C5S C4S K1 89.73(11) . . ?
C5S C4S H4S 120.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.40(16) . . ?
C6 C5 H5 120.3 . . ?
C4S C5S H5S 119.9 . . ?
C6S C5S C4S 120.29(17) . . ?
C6S C5S H5S 119.9 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.07(17) . . ?
C7 C6 H6 120.5 . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S C1S 120.86(17) . . ?
C5S C6S H6S 119.6 . . ?
C2 C7 H7 118.6 . . ?
C6 C7 C2 122.77(16) . . ?
C6 C7 H7 118.6 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
N1 C8 C3 113.24(14) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C3 C8 H8A 108.9 . . ?
C3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.73(14) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.50(15) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.50(15) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.15(15) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N1 C13 C12 110.64(14) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C1 122.16(14) . . ?
C19 C14 C1 120.59(14) . . ?
C19 C14 C15 116.52(15) . . ?
C14 C15 K1 83.01(10) . . ?
C14 C15 C20 124.34(15) . . ?
C16 C15 K1 107.00(11) . . ?
C16 C15 C14 119.72(15) . . ?
C16 C15 C20 115.92(15) . . ?
C20 C15 K1 80.07(9) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.03(16) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.19(16) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.14(16) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 118.3 . . ?
C18 C19 C14 123.35(16) . . ?
C18 C19 H19 118.3 . . ?
K1 C20 K1 67.70(3) 3_666 . ?
K1 C20 H20A 37.4 . . ?
K1 C20 H20A 60.9 3_666 . ?
K1 C20 H20B 46.9 3_666 . ?
K1 C20 H20B 106.1 . . ?
N2 C20 K1 138.36(11) . . ?
N2 C20 K1 125.48(10) . 3_666 ?
N2 C20 C15 113.21(13) . . ?
N2 C20 H20A 108.9 . . ?
N2 C20 H20B 108.9 . . ?
C15 C20 K1 74.69(9) . . ?
C15 C20 K1 120.74(10) . 3_666 ?
C15 C20 H20A 108.9 . . ?
C15 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N2 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
N2 C21 C22 111.39(14) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.68(14) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.52(15) . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.18(15) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N2 C25 C24 111.93(14) . . ?
N2 C25 H25A 109.2 . . ?
N2 C25 H25B 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C1 C26 K1 84.00(8) . 3_666 ?
C27 C26 K1 75.31(9) . 3_666 ?
C27 C26 C1 120.68(15) . . ?
C31 C26 K1 107.57(10) . 3_666 ?
C31 C26 C1 121.07(14) . . ?
C31 C26 C27 118.13(16) . . ?
C26 C27 K1 80.08(9) . 3_666 ?
C26 C27 C32 122.66(15) . . ?
C28 C27 K1 102.93(10) . 3_666 ?
C28 C27 C26 118.55(16) . . ?
C28 C27 C32 118.68(15) . . ?
C32 C27 K1 90.77(10) . 3_666 ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.28(16) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.12(17) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.67(17) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 122.13(16) . . ?
C26 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
N3 C32 C27 114.05(14) . . ?
N3 C32 H32A 108.7 . . ?
N3 C32 H32B 108.7 . . ?
C27 C32 H32A 108.7 . . ?
C27 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
N3 C33 H33A 109.4 . . ?
N3 C33 H33B 109.4 . . ?
N3 C33 C34 111.12(15) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.02(16) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C34 C35 C36 109.57(16) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.72(15) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
K1 C37 H37A 69.5 3_666 . ?
K1 C37 H37B 41.3 3_666 . ?
N3 C37 K1 108.91(10) . 3_666 ?
N3 C37 C36 111.40(14) . . ?
N3 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
C36 C37 K1 137.05(11) . 3_666 ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C8S' C1E H1EA 109.5 . . ?
C8S' C1E H1EB 109.5 . . ?
C8S' C1E H1EC 109.5 . . ?
C8S' C9S' H9S' 120.0 . . ?
C8S' C9S' C1D 120.0 . . ?
C1D C9S' H9S' 120.0 . . ?
C9S' C8S' C1E 117.8(11) . . ?
C1A C8S' C1E 122.2(11) . . ?
C1A C8S' C9S' 120.0 . . ?
C8S' C1A H1A 120.0 . . ?
C8S' C1A C1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C9S' C1D H1D 120.0 . . ?
C1C C1D C9S' 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C8S C14S 121.2(9) . . ?
C13S C8S C9S 120.0 . . ?
C13S C8S C14S 118.8(9) . . ?
C8S C13S H13S 120.0 . . ?
C8S C13S C12S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C13S C12S H12S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?

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 C2 -91.39(15) . . . . ?
K1 O1 C1 C2 132.54(11) 3_666 . . . ?
K1 O1 C1 C14 -109.88(12) 3_666 . . . ?
K1 O1 C1 C14 26.19(18) . . . . ?
K1 O1 C1 C26 13.80(16) 3_666 . . . ?
K1 O1 C1 C26 149.87(10) . . . . ?
K1 C2S C3S C4S -78.06(17) . . . . ?
K1 C3S C4S C5S -80.88(17) . . . . ?
K1 C4S C5S C6S -72.03(17) . . . . ?
K1 C15 C16 C17 -91.73(17) . . . . ?
K1 C15 C20 K1 51.65(9) . . . 3_666 ?
K1 C15 C20 N2 -136.52(13) . . . . ?
K1 C26 C27 C28 -99.40(14) 3_666 . . . ?
K1 C26 C27 C32 84.50(14) 3_666 . . . ?
K1 C26 C31 C30 78.80(17) 3_666 . . . ?
K1 C27 C28 C29 -85.62(17) 3_666 . . . ?
K1 C27 C32 N3 -88.97(13) 3_666 . . . ?
O1 C1 C2 C3 -163.00(15) . . . . ?
O1 C1 C2 C7 16.5(2) . . . . ?
O1 C1 C14 C15 47.1(2) . . . . ?
O1 C1 C14 C19 -122.84(16) . . . . ?
O1 C1 C26 K1 -9.10(11) . . . 3_666 ?
O1 C1 C26 C27 59.87(18) . . . . ?
O1 C1 C26 C31 -116.02(16) . . . . ?
N1 C9 C10 C11 56.5(2) . . . . ?
N2 C21 C22 C23 57.64(19) . . . . ?
N3 C33 C34 C35 57.5(2) . . . . ?
C1 C2 C3 C4 177.86(15) . . . . ?
C1 C2 C3 C8 -1.2(2) . . . . ?
C1 C2 C7 C6 -178.26(15) . . . . ?
C1 C14 C15 K1 -62.82(15) . . . . ?
C1 C14 C15 C16 -168.44(16) . . . . ?
C1 C14 C15 C20 10.1(3) . . . . ?
C1 C14 C19 C18 168.39(16) . . . . ?
C1 C26 C27 K1 -73.67(13) . . . 3_666 ?
C1 C26 C27 C28 -173.07(14) . . . . ?
C1 C26 C27 C32 10.8(2) . . . . ?
C1 C26 C31 C30 172.39(15) . . . . ?
C1S C2S C3S K1 77.86(17) . . . . ?
C1S C2S C3S C4S -0.2(3) . . . . ?
C2 C1 C14 C15 166.89(15) . . . . ?
C2 C1 C14 C19 -3.0(2) . . . . ?
C2 C1 C26 K1 -129.73(11) . . . 3_666 ?
C2 C1 C26 C27 -60.75(18) . . . . ?
C2 C1 C26 C31 123.36(16) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C2 C3 C8 N1 -164.09(15) . . . . ?
C2S C1S C6S C5S 0.2(3) . . . . ?
C2S C3S C4S K1 80.83(17) . . . . ?
C2S C3S C4S C5S 0.0(3) . . . . ?
C3 C2 C7 C6 1.3(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3S C4S C5S C6S 0.4(3) . . . . ?
C4 C3 C8 N1 16.9(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4S C5S C6S C1S -0.5(3) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C6S C1S C2S K1 67.27(16) . . . . ?
C6S C1S C2S C3S 0.1(3) . . . . ?
C7 C2 C3 C4 -1.6(2) . . . . ?
C7 C2 C3 C8 179.32(15) . . . . ?
C7S C1S C2S K1 -112.69(16) . . . . ?
C7S C1S C2S C3S -179.85(18) . . . . ?
C7S C1S C6S C5S -179.80(18) . . . . ?
C8 N1 C9 C10 175.46(14) . . . . ?
C8 N1 C13 C12 -174.63(15) . . . . ?
C8 C3 C4 C5 179.97(15) . . . . ?
C9 N1 C8 C3 -160.74(14) . . . . ?
C9 N1 C13 C12 61.48(19) . . . . ?
C9 C10 C11 C12 -53.1(2) . . . . ?
C10 C11 C12 C13 53.7(2) . . . . ?
C11 C12 C13 N1 -57.8(2) . . . . ?
C13 N1 C8 C3 75.68(18) . . . . ?
C13 N1 C9 C10 -60.76(18) . . . . ?
C14 C1 C2 C3 80.16(19) . . . . ?
C14 C1 C2 C7 -100.34(16) . . . . ?
C14 C1 C26 K1 109.56(12) . . . 3_666 ?
C14 C1 C26 C27 178.53(14) . . . . ?
C14 C1 C26 C31 2.6(2) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C20 K1 -22.7(2) . . . 3_666 ?
C14 C15 C20 K1 -74.37(16) . . . . ?
C14 C15 C20 N2 149.10(16) . . . . ?
C15 C14 C19 C18 -2.1(3) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
C16 C15 C20 K1 155.82(12) . . . 3_666 ?
C16 C15 C20 K1 104.18(15) . . . . ?
C16 C15 C20 N2 -32.3(2) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C19 C14 C15 K1 107.47(14) . . . . ?
C19 C14 C15 C16 1.9(2) . . . . ?
C19 C14 C15 C20 -179.65(16) . . . . ?
C20 N2 C21 C22 -179.42(14) . . . . ?
C20 N2 C25 C24 179.67(15) . . . . ?
C20 C15 C16 C17 -178.75(17) . . . . ?
C21 N2 C20 K1 -164.47(12) . . . . ?
C21 N2 C20 K1 99.77(14) . . . 3_666 ?
C21 N2 C20 C15 -71.61(18) . . . . ?
C21 N2 C25 C24 57.82(19) . . . . ?
C21 C22 C23 C24 -54.31(19) . . . . ?
C22 C23 C24 C25 53.38(19) . . . . ?
C23 C24 C25 N2 -55.8(2) . . . . ?
C25 N2 C20 K1 -22.08(18) . . . 3_666 ?
C25 N2 C20 K1 73.69(18) . . . . ?
C25 N2 C20 C15 166.55(14) . . . . ?
C25 N2 C21 C22 -58.77(18) . . . . ?
C26 C1 C2 C3 -44.7(2) . . . . ?
C26 C1 C2 C7 134.82(15) . . . . ?
C26 C1 C14 C15 -72.1(2) . . . . ?
C26 C1 C14 C19 117.95(17) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C26 C27 C32 N3 -167.66(14) . . . . ?
C27 C26 C31 C30 -3.6(2) . . . . ?
C27 C28 C29 C30 -2.4(3) . . . . ?
C28 C27 C32 N3 16.2(2) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C31 C26 C27 K1 102.34(14) . . . 3_666 ?
C31 C26 C27 C28 2.9(2) . . . . ?
C31 C26 C27 C32 -173.16(15) . . . . ?
C32 N3 C33 C34 177.79(15) . . . . ?
C32 N3 C37 K1 -12.98(16) . . . 3_666 ?
C32 N3 C37 C36 -177.84(15) . . . . ?
C32 C27 C28 C29 176.26(16) . . . . ?
C33 N3 C32 C27 -160.17(15) . . . . ?
C33 N3 C37 K1 -135.10(11) . . . 3_666 ?
C33 N3 C37 C36 60.04(19) . . . . ?
C33 C34 C35 C36 -53.6(2) . . . . ?
C34 C35 C36 C37 53.4(2) . . . . ?
C35 C36 C37 K1 143.88(15) . . . 3_666 ?
C35 C36 C37 N3 -57.4(2) . . . . ?
C37 N3 C32 C27 77.90(18) . . . . ?
C37 N3 C33 C34 -59.9(2) . . . . ?
C1E C8S' C1A C1B -179.5(15) . . . . ?
C9S' C8S' C1A C1B 0.0 . . . . ?
C8S' C9S' C1D C1C 0.0 . . . . ?
C8S' C1A C1B C1C 0.0 . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1C C1D C9S' 0.0 . . . . ?
C1D C9S' C8S' C1E 179.5(15) . . . . ?
C1D C9S' C8S' C1A 0.0 . . . . ?
C10S C9S C8S C13S 0.0 . . . . ?
C10S C9S C8S C14S -179.8(12) . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C9S C8S C13S C12S 0.0 . . . . ?
C8S C13S C12S C11S 0.0 . . . . ?
C13S C12S C11S C10S 0.0 . . . . ?
C11S C10S C9S C8S 0.0 . . . . ?
C14S C8S C13S C12S 179.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2343401'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The best available crystal was a thin plate of low reflective power
and suffering from a disorder.
;
_vrf_PLAT020_2                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.496 Report
RESPONSE: The best available crystal was a thin plate of low reflective power
and suffering from a disorder.
;
_vrf_PLAT026_2                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: The best available crystal was a thin plate of low reflective power
and suffering from a disorder.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H108 K2 N6 O2, 2(C6 H6)'
_chemical_formula_sum            'C98 H120 K2 N6 O2'
_chemical_formula_weight         1492.19
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6965(19)
_cell_length_b                   14.0000(17)
_cell_length_c                   18.5478(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.263(6)
_cell_angle_gamma                90
_cell_volume                     4219.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.73
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1655 before and 0.1080 after correction.
The Ratio of minimum to maximum transmission is 0.7016.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4963
_diffrn_reflns_av_unetI/netI     0.2805
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3579
_reflns_number_total             9214
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.2601
_refine_ls_R_factor_gt           0.1177
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9S) \\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(C8S)
\\sim Ueq, Uanis(C9S') \\sim Ueq, Uanis(C8S') \\sim Ueq, Uanis(C7S') \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C7S)
\\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C11S) = Uanis(C1C)
Uanis(C7S) = Uanis(C1A)
Uanis(C8S) = Uanis(C7S')
Uanis(C10S) = Uanis(C9S')
Uanis(C12S) = Uanis(C1B)
Uanis(C9S) = Uanis(C8S')
3. Others
 Sof(C9S')=Sof(H9S')=Sof(C8S')=Sof(H8S')=Sof(C7S')=Sof(H7S')=Sof(C1A)=Sof(H1A)=
 Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=1-FVAR(1)
 Sof(C9S)=Sof(H9S)=Sof(C10S)=Sof(H10S)=Sof(C11S)=Sof(H11S)=Sof(C12S)=Sof(H12S)=
 Sof(C7S)=Sof(H7S)=Sof(C8S)=Sof(H8S)=FVAR(1)
4.a 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), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C1S(H1S), 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), C9S'(H9S'), C8S'(H8S'), C7S'(H7S'), C1A(H1A), C1B(H1B),
 C1C(H1C), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C7S(H7S), C8S(H8S)
4.c Fitted hexagon refined as free rotating group:
 C9S'(C8S',C7S',C1A,C1B,C1C), C9S(C10S,C11S,C12S,C7S,C8S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.52263(8) 0.59575(10) 0.43515(7) 0.0338(4) Uani 1 1 d . . . . .
O1 O 0.6043(2) 0.4803(3) 0.5284(2) 0.0280(10) Uani 1 1 d . . . . .
N1 N 0.9471(3) 0.3351(3) 0.5981(3) 0.0286(12) Uani 1 1 d . . . . .
N2 N 0.4913(3) 0.2808(3) 0.3519(3) 0.0299(12) Uani 1 1 d . . . . .
N3 N 0.6474(3) 0.4098(4) 0.7608(2) 0.0297(12) Uani 1 1 d . . . . .
C1 C 0.6765(3) 0.4320(4) 0.5283(3) 0.0272(14) Uani 1 1 d . . . . .
C1S C 0.6537(5) 0.7806(6) 0.4500(5) 0.064(2) Uani 1 1 d . . . . .
H1S H 0.6759 0.7845 0.5019 0.077 Uiso 1 1 calc R U . . .
C2 C 0.7542(3) 0.4912(4) 0.5702(3) 0.0259(13) Uani 1 1 d . . . . .
C2S C 0.6838(4) 0.7165(6) 0.4081(5) 0.056(2) Uani 1 1 d . . . . .
H2S H 0.7251 0.6727 0.4316 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8356(3) 0.4552(4) 0.5971(3) 0.0282(14) Uani 1 1 d . . . . .
C3S C 0.6560(5) 0.7138(6) 0.3333(5) 0.063(2) Uani 1 1 d . . . . .
H3S H 0.6787 0.6700 0.3043 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8957(3) 0.5170(4) 0.6361(3) 0.0314(15) Uani 1 1 d . . . . .
H4 H 0.9493 0.4927 0.6559 0.038 Uiso 1 1 calc R U . . .
C4S C 0.5952(5) 0.7751(6) 0.3006(5) 0.062(2) Uani 1 1 d . . . . .
H4S H 0.5775 0.7746 0.2482 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8804(4) 0.6107(4) 0.6470(3) 0.0320(15) Uani 1 1 d . . . . .
H5 H 0.9232 0.6508 0.6731 0.038 Uiso 1 1 calc R U . . .
C5S C 0.5589(5) 0.8367(6) 0.3394(5) 0.064(2) Uani 1 1 d . . . . .
H5S H 0.5141 0.8754 0.3151 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8022(4) 0.6475(5) 0.6196(3) 0.0379(16) Uani 1 1 d . . . . .
H6 H 0.7907 0.7128 0.6267 0.045 Uiso 1 1 calc R U . . .
C6S C 0.5884(5) 0.8419(6) 0.4151(6) 0.075(3) Uani 1 1 d . . . . .
H6S H 0.5653 0.8860 0.4436 0.090 Uiso 1 1 calc R U . . .
C7 C 0.7408(3) 0.5865(4) 0.5816(3) 0.0290(14) Uani 1 1 d . . . . .
H7 H 0.6874 0.6119 0.5626 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8575(3) 0.3517(4) 0.5878(3) 0.0311(15) Uani 1 1 d . . . . .
H8A H 0.8369 0.3123 0.6241 0.037 Uiso 1 1 calc R U . . .
H8B H 0.8292 0.3301 0.5376 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9757(3) 0.3686(5) 0.5345(3) 0.0354(15) Uani 1 1 d . . . . .
H9A H 0.9626 0.4374 0.5266 0.043 Uiso 1 1 calc R U . . .
H9B H 0.9465 0.3336 0.4897 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0682(4) 0.3541(5) 0.5452(4) 0.0419(17) Uani 1 1 d . . . . .
H10A H 1.0859 0.3755 0.5004 0.050 Uiso 1 1 calc R U . . .
H10B H 1.0979 0.3927 0.5877 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0888(4) 0.2500(5) 0.5593(4) 0.0468(18) Uani 1 1 d . . . . .
H11A H 1.1493 0.2414 0.5701 0.056 Uiso 1 1 calc R U . . .
H11B H 1.0644 0.2124 0.5144 0.056 Uiso 1 1 calc R U . . .
C12 C 1.0561(4) 0.2136(5) 0.6241(4) 0.0397(17) Uani 1 1 d . . . . .
H12A H 1.0660 0.1440 0.6298 0.048 Uiso 1 1 calc R U . . .
H12B H 1.0858 0.2453 0.6702 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9646(3) 0.2333(4) 0.6123(3) 0.0340(15) Uani 1 1 d . . . . .
H13A H 0.9342 0.1954 0.5697 0.041 Uiso 1 1 calc R U . . .
H13B H 0.9456 0.2135 0.6568 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6816(3) 0.4208(4) 0.4457(3) 0.0294(14) Uani 1 1 d . . . . .
C15 C 0.6119(4) 0.3890(4) 0.3901(3) 0.0309(15) Uani 1 1 d . . . . .
C16 C 0.6152(4) 0.3935(5) 0.3164(3) 0.0367(16) Uani 1 1 d . . . . .
H16 H 0.5690 0.3721 0.2799 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6825(4) 0.4274(5) 0.2938(3) 0.0405(17) Uani 1 1 d . . . . .
H17 H 0.6818 0.4315 0.2426 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7512(4) 0.4556(5) 0.3461(3) 0.0405(17) Uani 1 1 d . . . . .
H18 H 0.7990 0.4771 0.3315 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7491(4) 0.4520(4) 0.4212(3) 0.0343(15) Uani 1 1 d . . . . .
H19 H 0.7965 0.4719 0.4570 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5318(4) 0.3514(4) 0.4067(3) 0.0344(16) Uani 1 1 d . . . . .
H20A H 0.5441 0.3218 0.4565 0.041 Uiso 1 1 calc R U . . .
H20B H 0.4939 0.4056 0.4073 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5344(4) 0.1896(4) 0.3655(4) 0.0372(16) Uani 1 1 d . . . . .
H21A H 0.5335 0.1666 0.4157 0.045 Uiso 1 1 calc R U . . .
H21B H 0.5926 0.1984 0.3631 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4936(4) 0.1148(4) 0.3075(4) 0.0396(17) Uani 1 1 d . . . . .
H22A H 0.4968 0.1362 0.2574 0.048 Uiso 1 1 calc R U . . .
H22B H 0.5230 0.0531 0.3177 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4038(4) 0.1019(5) 0.3107(3) 0.0396(16) Uani 1 1 d . . . . .
H23A H 0.3764 0.0578 0.2709 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4010 0.0733 0.3589 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3595(4) 0.1976(5) 0.3014(4) 0.0402(17) Uani 1 1 d . . . . .
H24A H 0.3032 0.1892 0.3090 0.048 Uiso 1 1 calc R U . . .
H24B H 0.3550 0.2213 0.2503 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4053(3) 0.2709(4) 0.3564(3) 0.0329(15) Uani 1 1 d . . . . .
H25A H 0.3775 0.3336 0.3464 0.039 Uiso 1 1 calc R U . . .
H25B H 0.4032 0.2513 0.4073 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6753(3) 0.3360(4) 0.5690(3) 0.0269(14) Uani 1 1 d . . . . .
C27 C 0.6672(3) 0.3340(4) 0.6445(3) 0.0299(14) Uani 1 1 d . . . . .
C28 C 0.6584(3) 0.2455(4) 0.6756(3) 0.0326(15) Uani 1 1 d . . . . .
H28 H 0.6519 0.2436 0.7251 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6585(4) 0.1602(5) 0.6384(3) 0.0371(16) Uani 1 1 d . . . . .
H29 H 0.6513 0.1013 0.6615 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6691(3) 0.1624(5) 0.5673(4) 0.0368(16) Uani 1 1 d . . . . .
H30 H 0.6704 0.1044 0.5410 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6780(3) 0.2483(4) 0.5340(3) 0.0300(15) Uani 1 1 d . . . . .
H31 H 0.6863 0.2478 0.4850 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6728(3) 0.4228(4) 0.6905(3) 0.0308(15) Uani 1 1 d . . . . .
H32A H 0.7304 0.4460 0.7015 0.037 Uiso 1 1 calc R U . . .
H32B H 0.6379 0.4727 0.6611 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5577(3) 0.4076(5) 0.7476(3) 0.0332(15) Uani 1 1 d . . . . .
H33A H 0.5359 0.3553 0.7126 0.040 Uiso 1 1 calc R U . . .
H33B H 0.5348 0.4686 0.7247 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5302(4) 0.3924(5) 0.8194(3) 0.0392(16) Uani 1 1 d . . . . .
H34A H 0.4694 0.3940 0.8092 0.047 Uiso 1 1 calc R U . . .
H34B H 0.5487 0.3288 0.8398 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5649(4) 0.4682(5) 0.8759(4) 0.0462(18) Uani 1 1 d . . . . .
H35A H 0.5521 0.4520 0.9240 0.055 Uiso 1 1 calc R U . . .
H35B H 0.5391 0.5306 0.8595 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6576(4) 0.4755(5) 0.8854(3) 0.0435(18) Uani 1 1 d . . . . .
H36A H 0.6840 0.4168 0.9094 0.052 Uiso 1 1 calc R U . . .
H36B H 0.6786 0.5303 0.9179 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6799(4) 0.4887(5) 0.8112(3) 0.0346(15) Uani 1 1 d . . . . .
H37A H 0.6571 0.5499 0.7888 0.042 Uiso 1 1 calc R U . . .
H37B H 0.7405 0.4912 0.8187 0.042 Uiso 1 1 calc R U . . .
C9S' C 0.6729(11) 0.5181(10) 0.0820(7) 0.054(3) Uani 0.444(11) 1 d G U P A 2
H9S' H 0.6423 0.4712 0.0501 0.065 Uiso 0.444(11) 1 calc R U P A 2
C8S' C 0.7477(11) 0.4941(7) 0.1289(10) 0.045(3) Uani 0.444(11) 1 d G U P A 2
H8S' H 0.7683 0.4308 0.1290 0.054 Uiso 0.444(11) 1 calc R U P A 2
C7S' C 0.7924(5) 0.5627(14) 0.1756(8) 0.050(3) Uani 0.444(11) 1 d G U P A 2
H7S' H 0.8435 0.5463 0.2077 0.060 Uiso 0.444(11) 1 calc R U P A 2
C1A C 0.7622(10) 0.6552(11) 0.1754(7) 0.042(3) Uani 0.444(11) 1 d G U P A 2
H1A H 0.7928 0.7021 0.2074 0.050 Uiso 0.444(11) 1 calc R U P A 2
C1B C 0.6874(10) 0.6792(7) 0.1286(10) 0.055(3) Uani 0.444(11) 1 d G U P A 2
H1B H 0.6668 0.7425 0.1284 0.066 Uiso 0.444(11) 1 calc R U P A 2
C1C C 0.6427(6) 0.6107(13) 0.0818(8) 0.060(3) Uani 0.444(11) 1 d G U P A 2
H1C H 0.5915 0.6270 0.0498 0.072 Uiso 0.444(11) 1 calc R U P A 2
C9S C 0.7088(10) 0.5032(5) 0.0963(7) 0.045(3) Uani 0.556(11) 1 d G U P A 1
H9S H 0.7014 0.4429 0.0722 0.054 Uiso 0.556(11) 1 calc R U P A 1
C10S C 0.6518(5) 0.5757(11) 0.0736(5) 0.054(3) Uani 0.556(11) 1 d G U P A 1
H10S H 0.6054 0.5650 0.0340 0.065 Uiso 0.556(11) 1 calc R U P A 1
C11S C 0.6627(8) 0.6640(8) 0.1089(7) 0.060(3) Uani 0.556(11) 1 d G U P A 1
H11S H 0.6237 0.7135 0.0934 0.072 Uiso 0.556(11) 1 calc R U P A 1
C12S C 0.7306(10) 0.6796(6) 0.1669(6) 0.055(3) Uani 0.556(11) 1 d G U P A 1
H12S H 0.7381 0.7399 0.1910 0.066 Uiso 0.556(11) 1 calc R U P A 1
C7S C 0.7877(5) 0.6071(12) 0.1896(5) 0.042(3) Uani 0.556(11) 1 d G U P A 1
H7S H 0.8341 0.6178 0.2292 0.050 Uiso 0.556(11) 1 calc R U P A 1
C8S C 0.7768(7) 0.5189(9) 0.1543(7) 0.050(3) Uani 0.556(11) 1 d G U P A 1
H8S H 0.8158 0.4693 0.1699 0.060 Uiso 0.556(11) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 K1 3.792(3) 3_666 ?
K1 O1 2.596(4) 3_666 ?
K1 O1 2.527(4) . ?
K1 C1S 3.360(8) . ?
K1 C2S 3.312(7) . ?
K1 C15 3.445(6) . ?
K1 C20 3.470(6) . ?
K1 C20 3.346(6) 3_666 ?
K1 C26 3.423(5) 3_666 ?
K1 C27 3.324(5) 3_666 ?
K1 C33 3.348(6) 3_666 ?
O1 K1 2.596(4) 3_666 ?
O1 C1 1.383(6) . ?
N1 C8 1.481(7) . ?
N1 C9 1.448(7) . ?
N1 C13 1.467(7) . ?
N2 C20 1.467(7) . ?
N2 C21 1.459(7) . ?
N2 C25 1.464(7) . ?
N3 C32 1.473(7) . ?
N3 C33 1.461(7) . ?
N3 C37 1.467(7) . ?
C1 C2 1.585(7) . ?
C1 C14 1.562(8) . ?
C1 C26 1.544(8) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.357(11) . ?
C1S C6S 1.421(11) . ?
C2 C3 1.428(7) . ?
C2 C7 1.377(8) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.359(10) . ?
C3 C4 1.395(8) . ?
C3 C8 1.515(8) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.361(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(8) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.353(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(8) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.378(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(8) . ?
C6S H6S 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.517(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.436(7) . ?
C14 C19 1.379(8) . ?
C15 C16 1.383(8) . ?
C15 C20 1.533(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(8) . ?
C19 H19 0.9500 . ?
C20 K1 3.346(6) 3_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.544(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.524(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 K1 3.423(5) 3_666 ?
C26 C27 1.438(8) . ?
C26 C31 1.395(8) . ?
C27 K1 3.324(5) 3_666 ?
C27 C28 1.389(8) . ?
C27 C32 1.498(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(8) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 K1 3.348(6) 3_666 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C9S' H9S' 0.9500 . ?
C9S' C8S' 1.3900 . ?
C9S' C1C 1.3900 . ?
C8S' H8S' 0.9500 . ?
C8S' C7S' 1.3900 . ?
C7S' H7S' 0.9500 . ?
C7S' C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C9S H9S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S C8S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.3900 . ?
C12S H12S 0.9500 . ?
C12S C7S 1.3900 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.3900 . ?
C8S H8S 0.9500 . ?

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 K1 42.95(9) . 3_666 ?
O1 K1 K1 41.55(8) 3_666 3_666 ?
O1 K1 O1 84.51(12) . 3_666 ?
O1 K1 C1S 101.40(17) . . ?
O1 K1 C1S 148.2(2) 3_666 . ?
O1 K1 C2S 95.76(17) . . ?
O1 K1 C2S 171.47(19) 3_666 . ?
O1 K1 C15 55.46(13) . . ?
O1 K1 C15 98.23(14) 3_666 . ?
O1 K1 C20 55.77(13) . . ?
O1 K1 C20 72.69(14) 3_666 . ?
O1 K1 C20 57.35(13) 3_666 3_666 ?
O1 K1 C20 75.75(14) . 3_666 ?
O1 K1 C26 124.09(14) . 3_666 ?
O1 K1 C26 43.85(13) 3_666 3_666 ?
O1 K1 C27 143.47(14) . 3_666 ?
O1 K1 C27 58.97(13) 3_666 3_666 ?
O1 K1 C33 135.42(15) . 3_666 ?
O1 K1 C33 95.54(13) 3_666 3_666 ?
C1S K1 K1 135.52(15) . 3_666 ?
C1S K1 C15 110.9(2) . . ?
C1S K1 C20 136.2(2) . . ?
C1S K1 C26 113.2(2) . 3_666 ?
C2S K1 K1 138.06(14) . 3_666 ?
C2S K1 C1S 23.46(19) . . ?
C2S K1 C15 88.87(19) . . ?
C2S K1 C20 114.48(19) . . ?
C2S K1 C20 114.40(19) . 3_666 ?
C2S K1 C26 131.89(18) . 3_666 ?
C2S K1 C27 120.46(17) . 3_666 ?
C2S K1 C33 90.26(18) . 3_666 ?
C15 K1 K1 73.75(11) . 3_666 ?
C15 K1 C20 25.61(14) . . ?
C20 K1 K1 54.65(11) . 3_666 ?
C20 K1 K1 57.77(12) 3_666 3_666 ?
C20 K1 C1S 93.5(2) 3_666 . ?
C20 K1 C15 128.17(15) 3_666 . ?
C20 K1 C20 112.42(12) 3_666 . ?
C20 K1 C26 60.20(14) 3_666 3_666 ?
C20 K1 C33 139.86(14) 3_666 3_666 ?
C26 K1 K1 83.10(11) 3_666 3_666 ?
C26 K1 C15 134.28(15) 3_666 . ?
C26 K1 C20 110.36(14) 3_666 . ?
C27 K1 K1 100.52(12) 3_666 3_666 ?
C27 K1 C1S 110.20(19) 3_666 . ?
C27 K1 C15 124.22(14) 3_666 . ?
C27 K1 C20 84.32(15) 3_666 3_666 ?
C27 K1 C20 107.16(14) 3_666 . ?
C27 K1 C26 24.54(13) 3_666 3_666 ?
C27 K1 C33 55.57(14) 3_666 3_666 ?
C33 K1 K1 122.73(12) 3_666 3_666 ?
C33 K1 C1S 101.30(18) 3_666 . ?
C33 K1 C15 80.65(14) 3_666 . ?
C33 K1 C20 81.59(15) 3_666 . ?
C33 K1 C26 79.69(14) 3_666 3_666 ?
K1 O1 K1 95.49(12) . 3_666 ?
C1 O1 K1 124.3(3) . 3_666 ?
C1 O1 K1 130.2(3) . . ?
C9 N1 C8 110.9(4) . . ?
C9 N1 C13 111.8(5) . . ?
C13 N1 C8 109.2(4) . . ?
C21 N2 C20 109.8(4) . . ?
C21 N2 C25 111.0(5) . . ?
C25 N2 C20 109.0(5) . . ?
C33 N3 C32 110.3(4) . . ?
C33 N3 C37 109.8(5) . . ?
C37 N3 C32 109.4(5) . . ?
O1 C1 C2 111.0(5) . . ?
O1 C1 C14 107.1(4) . . ?
O1 C1 C26 108.4(4) . . ?
C14 C1 C2 108.2(4) . . ?
C26 C1 C2 108.5(4) . . ?
C26 C1 C14 113.7(5) . . ?
K1 C1S H1S 102.9 . . ?
C2S C1S K1 76.3(5) . . ?
C2S C1S H1S 120.5 . . ?
C2S C1S C6S 119.0(8) . . ?
C6S C1S K1 90.6(5) . . ?
C6S C1S H1S 120.5 . . ?
C3 C2 C1 126.3(5) . . ?
C7 C2 C1 116.1(5) . . ?
C7 C2 C3 117.6(5) . . ?
K1 C2S H2S 97.5 . . ?
C1S C2S K1 80.2(5) . . ?
C1S C2S H2S 119.4 . . ?
C1S C2S C3S 121.2(8) . . ?
C3S C2S K1 92.4(5) . . ?
C3S C2S H2S 119.4 . . ?
C2 C3 C8 122.3(5) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 C8 119.2(5) . . ?
C2S C3S H3S 120.6 . . ?
C2S C3S C4S 118.8(8) . . ?
C4S C3S H3S 120.6 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(5) . . ?
C5 C4 H4 118.7 . . ?
C3S C4S H4S 118.5 . . ?
C5S C4S C3S 123.0(8) . . ?
C5S C4S H4S 118.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4S C5S H5S 120.8 . . ?
C4S C5S C6S 118.4(8) . . ?
C6S C5S H5S 120.8 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(6) . . ?
C7 C6 H6 120.7 . . ?
C1S C6S H6S 120.3 . . ?
C5S C6S C1S 119.4(9) . . ?
C5S C6S H6S 120.3 . . ?
C2 C7 C6 123.0(5) . . ?
C2 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
N1 C8 C3 113.5(5) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C3 C8 H8A 108.9 . . ?
C3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.3(5) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.6(5) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.6(6) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.0(5) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N1 C13 C12 110.8(5) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C1 121.2(5) . . ?
C19 C14 C1 121.5(5) . . ?
C19 C14 C15 116.8(5) . . ?
C14 C15 K1 83.7(3) . . ?
C14 C15 C20 124.2(5) . . ?
C16 C15 K1 108.7(4) . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 C20 116.7(5) . . ?
C20 C15 K1 78.1(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(6) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 C18 123.1(5) . . ?
C14 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
K1 C20 K1 67.58(12) 3_666 . ?
K1 C20 H20A 46.7 3_666 . ?
K1 C20 H20A 106.2 . . ?
K1 C20 H20B 36.1 . . ?
K1 C20 H20B 61.2 3_666 . ?
N2 C20 K1 125.6(4) . 3_666 ?
N2 C20 K1 137.7(4) . . ?
N2 C20 C15 112.1(5) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C15 C20 K1 121.7(3) . 3_666 ?
C15 C20 K1 76.3(3) . . ?
C15 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 C22 110.6(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.5(5) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.4(5) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.2(5) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N2 C25 C24 111.9(5) . . ?
N2 C25 H25A 109.2 . . ?
N2 C25 H25B 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C1 C26 K1 82.4(3) . 3_666 ?
C27 C26 K1 73.9(3) . 3_666 ?
C27 C26 C1 120.5(5) . . ?
C31 C26 K1 111.7(3) . 3_666 ?
C31 C26 C1 122.2(5) . . ?
C31 C26 C27 117.2(5) . . ?
C26 C27 K1 81.6(3) . 3_666 ?
C26 C27 C32 122.1(5) . . ?
C28 C27 K1 105.5(3) . 3_666 ?
C28 C27 C26 117.6(6) . . ?
C28 C27 C32 120.2(6) . . ?
C32 C27 K1 86.3(3) . 3_666 ?
C27 C28 H28 118.2 . . ?
C29 C28 C27 123.6(6) . . ?
C29 C28 H28 118.2 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.5(6) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 118.6 . . ?
C30 C31 C26 122.8(6) . . ?
C30 C31 H31 118.6 . . ?
N3 C32 C27 114.2(5) . . ?
N3 C32 H32A 108.7 . . ?
N3 C32 H32B 108.7 . . ?
C27 C32 H32A 108.7 . . ?
C27 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
K1 C33 H33A 47.5 3_666 . ?
K1 C33 H33B 63.4 3_666 . ?
N3 C33 K1 109.1(3) . 3_666 ?
N3 C33 H33A 109.4 . . ?
N3 C33 H33B 109.4 . . ?
N3 C33 C34 111.1(5) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 K1 139.0(4) . 3_666 ?
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 111.4(5) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.2(5) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.1(5) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
N3 C37 C36 110.7(5) . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C8S' C9S' H9S' 120.0 . . ?
C8S' C9S' C1C 120.0 . . ?
C1C C9S' H9S' 120.0 . . ?
C9S' C8S' H8S' 120.0 . . ?
C9S' C8S' C7S' 120.0 . . ?
C7S' C8S' H8S' 120.0 . . ?
C8S' C7S' H7S' 120.0 . . ?
C1A C7S' C8S' 120.0 . . ?
C1A C7S' H7S' 120.0 . . ?
C7S' C1A H1A 120.0 . . ?
C1B C1A C7S' 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C9S' C1C H1C 120.0 . . ?
C1B C1C C9S' 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C12S C7S C8S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?

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 C2 -131.4(4) 3_666 . . . ?
K1 O1 C1 C2 91.7(5) . . . . ?
K1 O1 C1 C14 -26.1(6) . . . . ?
K1 O1 C1 C14 110.7(4) 3_666 . . . ?
K1 O1 C1 C26 -12.3(5) 3_666 . . . ?
K1 O1 C1 C26 -149.2(3) . . . . ?
K1 C1S C2S C3S 86.8(7) . . . . ?
K1 C1S C6S C5S -76.5(7) . . . . ?
K1 C2S C3S C4S 78.1(7) . . . . ?
K1 C15 C16 C17 92.9(6) . . . . ?
K1 C15 C20 K1 -52.2(3) . . . 3_666 ?
K1 C15 C20 N2 136.3(4) . . . . ?
K1 C26 C27 C28 103.1(5) 3_666 . . . ?
K1 C26 C27 C32 -80.3(5) 3_666 . . . ?
K1 C26 C31 C30 -79.0(6) 3_666 . . . ?
K1 C27 C28 C29 89.8(6) 3_666 . . . ?
K1 C27 C32 N3 91.0(4) 3_666 . . . ?
K1 C33 C34 C35 -135.8(5) 3_666 . . . ?
O1 C1 C2 C3 163.2(5) . . . . ?
O1 C1 C2 C7 -16.6(7) . . . . ?
O1 C1 C14 C15 -46.6(7) . . . . ?
O1 C1 C14 C19 125.3(6) . . . . ?
O1 C1 C26 K1 7.7(3) . . . 3_666 ?
O1 C1 C26 C27 -58.4(6) . . . . ?
O1 C1 C26 C31 118.6(5) . . . . ?
N1 C9 C10 C11 57.5(7) . . . . ?
N2 C21 C22 C23 -58.7(7) . . . . ?
N3 C33 C34 C35 56.6(7) . . . . ?
C1 C2 C3 C4 -176.9(5) . . . . ?
C1 C2 C3 C8 0.3(9) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
C1 C14 C15 K1 62.8(5) . . . . ?
C1 C14 C15 C16 170.7(5) . . . . ?
C1 C14 C15 C20 -8.2(9) . . . . ?
C1 C14 C19 C18 -170.7(6) . . . . ?
C1 C26 C27 K1 70.7(4) . . . 3_666 ?
C1 C26 C27 C28 173.8(5) . . . . ?
C1 C26 C27 C32 -9.6(8) . . . . ?
C1 C26 C31 C30 -173.7(5) . . . . ?
C1S C2S C3S C4S -1.9(12) . . . . ?
C2 C1 C14 C15 -166.3(5) . . . . ?
C2 C1 C14 C19 5.6(7) . . . . ?
C2 C1 C26 K1 128.4(4) . . . 3_666 ?
C2 C1 C26 C27 62.2(6) . . . . ?
C2 C1 C26 C31 -120.7(5) . . . . ?
C2 C3 C4 C5 -2.5(9) . . . . ?
C2 C3 C8 N1 162.3(5) . . . . ?
C2S C1S C6S C5S -1.9(12) . . . . ?
C2S C3S C4S C5S -2.3(12) . . . . ?
C3 C2 C7 C6 -2.0(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C3S C4S C5S C6S 4.3(13) . . . . ?
C4 C3 C8 N1 -20.6(8) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C4S C5S C6S C1S -2.1(12) . . . . ?
C5 C6 C7 C2 0.5(9) . . . . ?
C6S C1S C2S K1 -82.9(7) . . . . ?
C6S C1S C2S C3S 3.9(12) . . . . ?
C7 C2 C3 C4 2.9(8) . . . . ?
C7 C2 C3 C8 -179.9(6) . . . . ?
C8 N1 C9 C10 178.7(5) . . . . ?
C8 N1 C13 C12 -179.3(5) . . . . ?
C8 C3 C4 C5 -179.8(6) . . . . ?
C9 N1 C8 C3 -74.8(6) . . . . ?
C9 N1 C13 C12 57.7(6) . . . . ?
C9 C10 C11 C12 -54.8(7) . . . . ?
C10 C11 C12 C13 54.4(7) . . . . ?
C11 C12 C13 N1 -54.9(7) . . . . ?
C13 N1 C8 C3 161.6(5) . . . . ?
C13 N1 C9 C10 -59.2(6) . . . . ?
C14 C1 C2 C3 -79.6(7) . . . . ?
C14 C1 C2 C7 100.6(6) . . . . ?
C14 C1 C26 K1 -111.2(4) . . . 3_666 ?
C14 C1 C26 C27 -177.3(5) . . . . ?
C14 C1 C26 C31 -0.3(7) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C14 C15 C20 K1 21.6(8) . . . 3_666 ?
C14 C15 C20 K1 73.8(5) . . . . ?
C14 C15 C20 N2 -149.9(6) . . . . ?
C15 C14 C19 C18 1.5(9) . . . . ?
C15 C16 C17 C18 2.3(10) . . . . ?
C16 C15 C20 K1 -105.1(5) . . . . ?
C16 C15 C20 K1 -157.3(4) . . . 3_666 ?
C16 C15 C20 N2 31.2(7) . . . . ?
C16 C17 C18 C19 -2.4(10) . . . . ?
C17 C18 C19 C14 0.5(10) . . . . ?
C19 C14 C15 K1 -109.5(5) . . . . ?
C19 C14 C15 C16 -1.6(9) . . . . ?
C19 C14 C15 C20 179.5(6) . . . . ?
C20 N2 C21 C22 -179.1(5) . . . . ?
C20 N2 C25 C24 -179.3(5) . . . . ?
C20 C15 C16 C17 178.7(6) . . . . ?
C21 N2 C20 K1 169.8(4) . . . . ?
C21 N2 C20 K1 -95.1(5) . . . 3_666 ?
C21 N2 C20 C15 76.0(6) . . . . ?
C21 N2 C25 C24 -58.2(6) . . . . ?
C21 C22 C23 C24 54.8(7) . . . . ?
C22 C23 C24 C25 -53.0(7) . . . . ?
C23 C24 C25 N2 54.5(7) . . . . ?
C25 N2 C20 K1 26.8(6) . . . 3_666 ?
C25 N2 C20 K1 -68.3(7) . . . . ?
C25 N2 C20 C15 -162.1(5) . . . . ?
C25 N2 C21 C22 60.3(6) . . . . ?
C26 C1 C2 C3 44.2(7) . . . . ?
C26 C1 C2 C7 -135.6(5) . . . . ?
C26 C1 C14 C15 73.1(7) . . . . ?
C26 C1 C14 C19 -115.0(6) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C26 C27 C32 N3 168.7(5) . . . . ?
C27 C26 C31 C30 3.4(8) . . . . ?
C27 C28 C29 C30 1.1(9) . . . . ?
C28 C27 C32 N3 -14.8(7) . . . . ?
C28 C29 C30 C31 -1.1(9) . . . . ?
C29 C30 C31 C26 -1.2(9) . . . . ?
C31 C26 C27 K1 -106.5(4) . . . 3_666 ?
C31 C26 C27 C28 -3.4(7) . . . . ?
C31 C26 C27 C32 173.2(5) . . . . ?
C32 N3 C33 K1 7.5(5) . . . 3_666 ?
C32 N3 C33 C34 178.9(5) . . . . ?
C32 N3 C37 C36 -177.8(5) . . . . ?
C32 C27 C28 C29 -175.4(5) . . . . ?
C33 N3 C32 C27 -77.7(6) . . . . ?
C33 N3 C37 C36 61.0(6) . . . . ?
C33 C34 C35 C36 -52.0(7) . . . . ?
C34 C35 C36 C37 52.5(8) . . . . ?
C35 C36 C37 N3 -57.4(7) . . . . ?
C37 N3 C32 C27 161.5(5) . . . . ?
C37 N3 C33 K1 128.1(4) . . . 3_666 ?
C37 N3 C33 C34 -60.5(7) . . . . ?
C9S' C8S' C7S' C1A 0.0 . . . . ?
C8S' C9S' C1C C1B 0.0 . . . . ?
C8S' C7S' C1A C1B 0.0 . . . . ?
C7S' C1A C1B C1C 0.0 . . . . ?
C1A C1B C1C C9S' 0.0 . . . . ?
C1C C9S' C8S' C7S' 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C9S C8S C7S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C11S C12S C7S C8S 0.0 . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2343402'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_vrf_RINTA01_5                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The best available crystal was small, of low reflective power 
and suffering from a disorder.
;
_vrf_PLAT020_5                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.263 Report
RESPONSE: The best available crystal was small, of low reflective power 
and suffering from a disorder.
;
_vrf_PLAT340_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01467 Ang.  
RESPONSE: The best available crystal was small, of low reflective power 
and suffering from a disorder.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H112 K2 N6 O4'
_chemical_formula_sum            'C88 H112 K2 N6 O4'
_chemical_formula_weight         1396.03
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.9048(12)
_cell_length_b                   14.7155(9)
_cell_length_c                   26.2038(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8446.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1710 before and 0.1030 after correction.
The Ratio of minimum to maximum transmission is 0.7069.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2631
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            149530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8654
_reflns_number_total             18427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(11)
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         18427
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2749
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(11)
 0.39(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7SD,H7SE,H7SF} of C7SA, All C(H,H) groups
 At 1.5 times of:
  {H7SA,H7SB,H7SC} of C7S
3. Restrained distances
 O1S-C1S \\sim O1S-C1S'
 with sigma of 0.02
 O1SA-C1SB \\sim O1SA-C1SA
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1SA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4SA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1S') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2SB) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5S) = Uanis(C5S')
Uanis(C3S) = Uanis(C3S')
Uanis(C4S) = Uanis(C4S')
Uanis(C1S') = Uanis(C1S)
Uanis(C2S) = Uanis(C2S')
Uanis(C6S') = Uanis(C6S)
Uanis(C5SA) = Uanis(C5SB)
Uanis(C4SA) = Uanis(C4SB)
Uanis(C3SA) = Uanis(C3SB)
Uanis(C6SB) = Uanis(C6SA)
Uanis(C1SA) = Uanis(C1SB)
Uanis(C2SA) = Uanis(C2SB)
5. Others
 Sof(C1S')=Sof(C2S')=Sof(H2S')=Sof(C3S')=Sof(H3S')=Sof(C4S')=Sof(H4S')=
 Sof(C5S')=Sof(H5S')=Sof(C6S')=Sof(H6S')=1-FVAR(1)
 Sof(C1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=Sof(C5S)=
 Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(1)
 Sof(C2SB)=Sof(H2SB)=Sof(C3SB)=Sof(H3SB)=Sof(C4SB)=Sof(H4SB)=Sof(C5SB)=
 Sof(H5SB)=Sof(C6SB)=Sof(H6SB)=Sof(C1SB)=1-FVAR(2)
 Sof(C1SA)=Sof(C2SA)=Sof(H2SA)=Sof(C3SA)=Sof(H3SA)=Sof(C4SA)=Sof(H4SA)=
 Sof(C5SA)=Sof(H5SA)=Sof(C6SA)=Sof(H6SA)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB), C9(H9A,H9B), C9A(H9AA,H9AB), C10(H10A,H10B),
 C10A(H10C,H10D), C11(H11A,H11B), C11A(H11C,H11D), C12(H12A,H12B), C12A(H12C,
 H12D), C13(H13A,H13B), C13A(H13C,H13D), C20(H20A,H20B), C20A(H20C,H20D),
 C21(H21A,H21B), C21A(H21C,H21D), C22(H22A,H22B), C22A(H22C,H22D), C23(H23A,
 H23B), C23A(H23C,H23D), C24(H24A,H24B), C24A(H24C,H24D), C25(H25A,H25B),
 C25A(H25C,H25D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,H33B), C33A(H33C,
 H33D), C34(H34A,H34B), C34A(H34C,H34D), C35(H35A,H35B), C35A(H35C,H35D),
 C36(H36A,H36B), C36A(H36C,H36D), C37(H37A,H37B), C37A(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C2SA(H2SA), C3SA(H3SA), C4SA(H4SA), C5SA(H5SA), C6SA(H6SA), C4(H4), C4A(H4A),
 C5(H5), C5A(H5A), C6(H6), C6A(H6A), C7(H7), C7A(H7A), C16(H16), C16A(H16A),
 C17(H17), C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C28(H28),
 C28A(H28A), C29(H29), C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C2S'(H2S'), C3S'(H3S'),
 C4S'(H4S'), C5S'(H5S'), C6S'(H6S'), C2SB(H2SB), C3SB(H3SB), C4SB(H4SB),
 C5SB(H5SB), C6SB(H6SB)
6.c Fitted hexagon refined as free rotating group:
 C1SA(C2SA,C3SA,C4SA,C5SA,C6SA), C1S(C2S,C3S,C4S,C5S,C6S), C1S'(C2S',C3S',C4S',
 C5S',C6S'), C2SB(C3SB,C4SB,C5SB,C6SB,C1SB)
6.d Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C7SA(H7SD,H7SE,H7SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67617(10) 0.17097(17) 0.45802(9) 0.0437(6) Uani 1 1 d . . . . .
K2 K 0.72346(10) 0.33095(16) 0.55548(8) 0.0391(5) Uani 1 1 d . . . . .
O1 O 0.6391(3) 0.2185(4) 0.5452(2) 0.0350(16) Uani 1 1 d . . . . .
O1A O 0.7625(3) 0.2816(4) 0.4698(2) 0.0326(15) Uani 1 1 d . . . . .
O1S O 0.6973(5) 0.0536(5) 0.3813(3) 0.062(2) Uani 1 1 d D . . . .
O1SA O 0.7159(4) 0.4489(5) 0.6363(3) 0.057(2) Uani 1 1 d D . . . .
N1 N 0.4449(4) 0.1017(6) 0.6868(3) 0.043(2) Uani 1 1 d . . . . .
N1A N 0.9542(4) 0.4121(6) 0.3303(3) 0.0361(19) Uani 1 1 d . . . . .
N2 N 0.7823(4) 0.0209(6) 0.5740(3) 0.037(2) Uani 1 1 d . . . . .
N2A N 0.6194(4) 0.4816(5) 0.4412(3) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.4916(3) 0.1716(5) 0.4396(3) 0.0347(19) Uani 1 1 d . . . . .
N3A N 0.9075(4) 0.3260(5) 0.5726(3) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.6050(4) 0.1730(7) 0.5815(4) 0.034(2) Uani 1 1 d . . . . .
C1A C 0.7956(4) 0.3276(6) 0.4330(3) 0.028(2) Uani 1 1 d . . . . .
C1SA C 0.7034(18) 0.5363(15) 0.6227(13) 0.037(4) Uani 0.51(6) 1 d DG U P A 1
C2SA C 0.7434(14) 0.5704(18) 0.5862(13) 0.043(4) Uani 0.51(6) 1 d G . P A 1
H2SA H 0.7800 0.5386 0.5785 0.051 Uiso 0.51(6) 1 calc R U P A 1
C3SA C 0.7299(13) 0.6512(19) 0.5611(10) 0.054(4) Uani 0.51(6) 1 d G . P A 1
H3SA H 0.7572 0.6745 0.5362 0.064 Uiso 0.51(6) 1 calc R U P A 1
C4SA C 0.6764(13) 0.6978(16) 0.5725(12) 0.043(5) Uani 0.51(6) 1 d G U P A 1
H4SA H 0.6672 0.7530 0.5554 0.051 Uiso 0.51(6) 1 calc R U P A 1
C5SA C 0.6364(12) 0.6637(19) 0.6090(15) 0.057(8) Uani 0.51(6) 1 d G . P A 1
H5SA H 0.5999 0.6955 0.6167 0.068 Uiso 0.51(6) 1 calc R U P A 1
C6SA C 0.6499(16) 0.5829(19) 0.6341(13) 0.065(4) Uani 0.51(6) 1 d G . P A 1
H6SA H 0.6226 0.5596 0.6590 0.078 Uiso 0.51(6) 1 calc R U P A 1
C2 C 0.5497(4) 0.2349(7) 0.5997(3) 0.031(2) Uani 1 1 d . . . . .
C2A C 0.8506(4) 0.2684(7) 0.4132(4) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.4966(4) 0.2041(6) 0.6253(3) 0.030(2) Uani 1 1 d . . . . .
C3A C 0.9020(4) 0.3000(7) 0.3867(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.4500(4) 0.2657(7) 0.6343(4) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.4142 0.2447 0.6510 0.047 Uiso 1 1 calc R U . . .
C4A C 0.9493(5) 0.2380(7) 0.3746(4) 0.039(2) Uani 1 1 d . . . . .
H4A H 0.9854 0.2599 0.3587 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4530(5) 0.3544(8) 0.6207(4) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.4190 0.3934 0.6259 0.048 Uiso 1 1 calc R U . . .
C5A C 0.9440(5) 0.1453(7) 0.3856(4) 0.041(3) Uani 1 1 d . . . . .
H5A H 0.9750 0.1038 0.3758 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5067(4) 0.3881(7) 0.5987(4) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.5112 0.4510 0.5913 0.046 Uiso 1 1 calc R U . . .
C6A C 0.8937(4) 0.1159(7) 0.4106(4) 0.042(3) Uani 1 1 d . . . . .
H6A H 0.8901 0.0532 0.4188 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5532(4) 0.3271(7) 0.5880(4) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.5892 0.3492 0.5719 0.043 Uiso 1 1 calc R U . . .
C7A C 0.8467(4) 0.1757(7) 0.4247(4) 0.034(2) Uani 1 1 d . . . . .
H7A H 0.8120 0.1531 0.4423 0.041 Uiso 1 1 calc R U . . .
C7S C 0.7325(7) 0.0839(8) 0.3378(4) 0.067(4) Uani 1 1 d . . . . .
H7SA H 0.7185 0.1444 0.3273 0.101 Uiso 1 1 calc R U . . .
H7SB H 0.7270 0.0412 0.3094 0.101 Uiso 1 1 calc R U . . .
H7SC H 0.7758 0.0868 0.3470 0.101 Uiso 1 1 calc R U . . .
C7SA C 0.6832(7) 0.4107(10) 0.6754(5) 0.075(4) Uani 1 1 d . . . . .
H7SD H 0.6401 0.4071 0.6658 0.090 Uiso 1 1 calc R U . . .
H7SE H 0.6875 0.4481 0.7061 0.090 Uiso 1 1 calc R U . . .
H7SF H 0.6988 0.3494 0.6823 0.090 Uiso 1 1 calc R U . . .
C8 C 0.4884(4) 0.1067(6) 0.6435(4) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.4731 0.0689 0.6150 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5284 0.0819 0.6543 0.041 Uiso 1 1 calc R U . . .
C8A C 0.9103(5) 0.3988(7) 0.3719(4) 0.034(2) Uani 1 1 d . . . . .
H8AA H 0.8703 0.4239 0.3614 0.041 Uiso 1 1 calc R U . . .
H8AB H 0.9243 0.4333 0.4022 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4680(5) 0.1409(7) 0.7328(4) 0.042(3) Uani 1 1 d . . . . .
H9A H 0.4813 0.2040 0.7258 0.050 Uiso 1 1 calc R U . . .
H9B H 0.5043 0.1060 0.7440 0.050 Uiso 1 1 calc R U . . .
C9A C 0.9268(5) 0.3832(8) 0.2807(4) 0.041(3) Uani 1 1 d . . . . .
H9AA H 0.8909 0.4213 0.2728 0.050 Uiso 1 1 calc R U . . .
H9AB H 0.9133 0.3191 0.2829 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4229(5) 0.1417(8) 0.7739(4) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.3891 0.1828 0.7642 0.056 Uiso 1 1 calc R U . . .
H10B H 0.4422 0.1665 0.8051 0.056 Uiso 1 1 calc R U . . .
C10A C 0.9746(6) 0.3932(9) 0.2388(5) 0.061(3) Uani 1 1 d . . . . .
H10C H 1.0102 0.3544 0.2469 0.073 Uiso 1 1 calc R U . . .
H10D H 0.9571 0.3719 0.2060 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3978(6) 0.0516(10) 0.7854(5) 0.074(4) Uani 1 1 d . . . . .
H11A H 0.3640 0.0573 0.8103 0.088 Uiso 1 1 calc R U . . .
H11B H 0.4298 0.0127 0.8006 0.088 Uiso 1 1 calc R U . . .
C11A C 0.9955(6) 0.4903(8) 0.2330(4) 0.056(3) Uani 1 1 d . . . . .
H11C H 0.9613 0.5290 0.2212 0.067 Uiso 1 1 calc R U . . .
H11D H 1.0290 0.4941 0.2077 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3743(6) 0.0085(9) 0.7364(4) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.3394 0.0443 0.7233 0.074 Uiso 1 1 calc R U . . .
H12B H 0.3597 -0.0538 0.7437 0.074 Uiso 1 1 calc R U . . .
C12A C 1.0174(5) 0.5211(8) 0.2847(4) 0.047(3) Uani 1 1 d . . . . .
H12C H 1.0557 0.4886 0.2932 0.056 Uiso 1 1 calc R U . . .
H12D H 1.0268 0.5869 0.2832 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4251(5) 0.0045(8) 0.6951(4) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.4598 -0.0329 0.7070 0.060 Uiso 1 1 calc R U . . .
H13B H 0.4091 -0.0219 0.6630 0.060 Uiso 1 1 calc R U . . .
C13A C 0.9720(5) 0.5048(8) 0.3258(4) 0.046(3) Uani 1 1 d . . . . .
H13C H 0.9895 0.5252 0.3587 0.056 Uiso 1 1 calc R U . . .
H13D H 0.9353 0.5420 0.3189 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6475(4) 0.1549(6) 0.6278(4) 0.030(2) Uani 1 1 d . . . . .
C14A C 0.7525(4) 0.3462(6) 0.3882(3) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.7074(5) 0.1216(6) 0.6200(4) 0.035(2) Uani 1 1 d . . . . .
C15A C 0.6912(4) 0.3797(7) 0.3955(4) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.7473(5) 0.1178(7) 0.6606(4) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.7877 0.0966 0.6547 0.049 Uiso 1 1 calc R U . . .
C16A C 0.6504(5) 0.3813(7) 0.3551(4) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.6096 0.4008 0.3607 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7311(5) 0.1434(8) 0.7093(4) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.7601 0.1409 0.7362 0.060 Uiso 1 1 calc R U . . .
C17A C 0.6683(5) 0.3544(8) 0.3060(4) 0.044(3) Uani 1 1 d . . . . .
H17A H 0.6402 0.3570 0.2785 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6722(5) 0.1730(8) 0.7185(4) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.6594 0.1879 0.7521 0.056 Uiso 1 1 calc R U . . .
C18A C 0.7254(5) 0.3249(7) 0.2981(4) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.7373 0.3050 0.2651 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6315(5) 0.1805(6) 0.6769(4) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.5917 0.2040 0.6828 0.041 Uiso 1 1 calc R U . . .
C19A C 0.7673(4) 0.3233(6) 0.3379(4) 0.033(2) Uani 1 1 d . . . . .
H19A H 0.8081 0.3057 0.3305 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7321(4) 0.0891(7) 0.5684(4) 0.039(3) Uani 1 1 d . . . . .
H20A H 0.6983 0.0618 0.5486 0.047 Uiso 1 1 calc R U . . .
H20B H 0.7475 0.1421 0.5491 0.047 Uiso 1 1 calc R U . . .
C20A C 0.6684(4) 0.4135(7) 0.4464(4) 0.037(2) Uani 1 1 d . . . . .
H20C H 0.6530 0.3613 0.4664 0.044 Uiso 1 1 calc R U . . .
H20D H 0.7029 0.4407 0.4654 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7558(5) -0.0652(7) 0.5918(4) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.7263 -0.0886 0.5663 0.049 Uiso 1 1 calc R U . . .
H21B H 0.7338 -0.0556 0.6244 0.049 Uiso 1 1 calc R U . . .
C21A C 0.6441(5) 0.5668(6) 0.4221(4) 0.042(3) Uani 1 1 d . . . . .
H21C H 0.6657 0.5554 0.3895 0.050 Uiso 1 1 calc R U . . .
H21D H 0.6741 0.5909 0.4468 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8077(5) -0.1338(7) 0.5994(4) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.7905 -0.1924 0.6112 0.047 Uiso 1 1 calc R U . . .
H22B H 0.8358 -0.1112 0.6262 0.047 Uiso 1 1 calc R U . . .
C22A C 0.5947(5) 0.6366(7) 0.4135(4) 0.044(3) Uani 1 1 d . . . . .
H22C H 0.5659 0.6142 0.3872 0.053 Uiso 1 1 calc R U . . .
H22D H 0.6132 0.6937 0.4008 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8433(5) -0.1486(7) 0.5496(4) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.8786 -0.1889 0.5560 0.055 Uiso 1 1 calc R U . . .
H23B H 0.8166 -0.1781 0.5240 0.055 Uiso 1 1 calc R U . . .
C23A C 0.5606(5) 0.6550(7) 0.4625(4) 0.045(3) Uani 1 1 d . . . . .
H23C H 0.5257 0.6960 0.4557 0.054 Uiso 1 1 calc R U . . .
H23D H 0.5881 0.6853 0.4872 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8650(5) -0.0589(8) 0.5297(4) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.8835 -0.0680 0.4956 0.059 Uiso 1 1 calc R U . . .
H24B H 0.8971 -0.0351 0.5527 0.059 Uiso 1 1 calc R U . . .
C24A C 0.5374(5) 0.5653(7) 0.4851(4) 0.044(3) Uani 1 1 d . . . . .
H24C H 0.5050 0.5401 0.4628 0.053 Uiso 1 1 calc R U . . .
H24D H 0.5193 0.5769 0.5191 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8137(5) 0.0109(8) 0.5255(4) 0.048(3) Uani 1 1 d . . . . .
H25A H 0.8309 0.0702 0.5150 0.057 Uiso 1 1 calc R U . . .
H25B H 0.7843 -0.0087 0.4990 0.057 Uiso 1 1 calc R U . . .
C25A C 0.5894(4) 0.4959(7) 0.4902(4) 0.038(2) Uani 1 1 d . . . . .
H25C H 0.6195 0.5181 0.5154 0.045 Uiso 1 1 calc R U . . .
H25D H 0.5727 0.4375 0.5028 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5774(4) 0.0862(6) 0.5572(4) 0.032(2) Uani 1 1 d . . . . .
C26A C 0.8229(4) 0.4156(7) 0.4570(4) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.5391(4) 0.0894(6) 0.5143(4) 0.032(2) Uani 1 1 d . . . . .
C27A C 0.8624(5) 0.4119(7) 0.5002(4) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.5176(4) 0.0092(7) 0.4922(4) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.4924 0.0121 0.4627 0.043 Uiso 1 1 calc R U . . .
C28A C 0.8861(4) 0.4912(7) 0.5207(4) 0.035(2) Uani 1 1 d . . . . .
H28A H 0.9143 0.4876 0.5482 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5329(5) -0.0758(7) 0.5132(4) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.5196 -0.1304 0.4974 0.049 Uiso 1 1 calc R U . . .
C29A C 0.8696(5) 0.5756(8) 0.5020(4) 0.043(3) Uani 1 1 d . . . . .
H29A H 0.8842 0.6295 0.5177 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5673(4) -0.0783(7) 0.5567(4) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.5751 -0.1348 0.5729 0.048 Uiso 1 1 calc R U . . .
C30A C 0.8309(4) 0.5801(7) 0.4596(4) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.8198 0.6373 0.4457 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5908(4) 0.0013(7) 0.5774(4) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.6169 -0.0025 0.6063 0.041 Uiso 1 1 calc R U . . .
C31A C 0.8087(4) 0.4996(7) 0.4378(4) 0.032(2) Uani 1 1 d . . . . .
H31A H 0.7828 0.5035 0.4088 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5151(5) 0.1782(7) 0.4920(4) 0.036(2) Uani 1 1 d . . . . .
H32A H 0.4820 0.2011 0.5144 0.044 Uiso 1 1 calc R U . . .
H32B H 0.5484 0.2237 0.4927 0.044 Uiso 1 1 calc R U . . .
C32A C 0.8857(4) 0.3202(7) 0.5212(3) 0.032(2) Uani 1 1 d . . . . .
H32C H 0.8521 0.2752 0.5197 0.038 Uiso 1 1 calc R U . . .
H32D H 0.9191 0.2979 0.4990 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5423(5) 0.1644(8) 0.4033(4) 0.043(3) Uani 1 1 d . . . . .
H33A H 0.5670 0.1101 0.4118 0.052 Uiso 1 1 calc R U . . .
H33B H 0.5689 0.2184 0.4069 0.052 Uiso 1 1 calc R U . . .
C33A C 0.9463(5) 0.2485(8) 0.5858(4) 0.047(3) Uani 1 1 d . . . . .
H33C H 0.9811 0.2459 0.5618 0.057 Uiso 1 1 calc R U . . .
H33D H 0.9224 0.1917 0.5818 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5212(5) 0.1574(8) 0.3487(4) 0.046(3) Uani 1 1 d . . . . .
H34A H 0.5571 0.1595 0.3257 0.056 Uiso 1 1 calc R U . . .
H34B H 0.5004 0.0984 0.3435 0.056 Uiso 1 1 calc R U . . .
C34A C 0.9707(5) 0.2535(9) 0.6405(4) 0.056(3) Uani 1 1 d . . . . .
H34C H 0.9968 0.3080 0.6443 0.068 Uiso 1 1 calc R U . . .
H34D H 0.9959 0.1992 0.6478 0.068 Uiso 1 1 calc R U . . .
C35 C 0.4782(5) 0.2334(8) 0.3351(4) 0.052(3) Uani 1 1 d . . . . .
H35A H 0.5012 0.2911 0.3331 0.062 Uiso 1 1 calc R U . . .
H35B H 0.4600 0.2214 0.3012 0.062 Uiso 1 1 calc R U . . .
C35A C 0.9175(5) 0.2582(9) 0.6783(4) 0.051(3) Uani 1 1 d . . . . .
H35C H 0.9333 0.2634 0.7135 0.061 Uiso 1 1 calc R U . . .
H35D H 0.8926 0.2022 0.6759 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4292(5) 0.2423(9) 0.3732(4) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.4017 0.1891 0.3705 0.061 Uiso 1 1 calc R U . . .
H36B H 0.4049 0.2973 0.3654 0.061 Uiso 1 1 calc R U . . .
C36A C 0.8781(5) 0.3417(8) 0.6652(4) 0.047(3) Uani 1 1 d . . . . .
H36C H 0.9023 0.3981 0.6692 0.057 Uiso 1 1 calc R U . . .
H36D H 0.8425 0.3451 0.6885 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4526(5) 0.2487(8) 0.4268(4) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.4761 0.3058 0.4308 0.054 Uiso 1 1 calc R U . . .
H37B H 0.4176 0.2508 0.4507 0.054 Uiso 1 1 calc R U . . .
C37A C 0.8564(5) 0.3317(7) 0.6096(4) 0.038(2) Uani 1 1 d . . . . .
H37C H 0.8310 0.2762 0.6066 0.046 Uiso 1 1 calc R U . . .
H37D H 0.8304 0.3844 0.6007 0.046 Uiso 1 1 calc R U . . .
C1S C 0.7091(4) -0.0337(5) 0.3981(3) 0.048(3) Uani 0.926(12) 1 d DG . P B 1
C2S C 0.6669(4) -0.0678(5) 0.4328(3) 0.043(3) Uani 0.926(12) 1 d G . P B 1
H2S H 0.6332 -0.0314 0.4432 0.052 Uiso 0.926(12) 1 calc R U P B 1
C3S C 0.6739(3) -0.1550(5) 0.4523(3) 0.048(3) Uani 0.926(12) 1 d G . P B 1
H3S H 0.6450 -0.1783 0.4760 0.058 Uiso 0.926(12) 1 calc R U P B 1
C4S C 0.7231(4) -0.2081(4) 0.4371(3) 0.055(4) Uani 0.926(12) 1 d G . P B 1
H4S H 0.7279 -0.2678 0.4505 0.066 Uiso 0.926(12) 1 calc R U P B 1
C5S C 0.7653(3) -0.1741(6) 0.4024(3) 0.058(4) Uani 0.926(12) 1 d G . P B 1
H5S H 0.7989 -0.2104 0.3921 0.069 Uiso 0.926(12) 1 calc R U P B 1
C6S C 0.7583(4) -0.0869(6) 0.3829(3) 0.057(4) Uani 0.926(12) 1 d G . P B 1
H6S H 0.7871 -0.0636 0.3592 0.069 Uiso 0.926(12) 1 calc R U P B 1
C1S' C 0.716(6) -0.036(3) 0.390(5) 0.048(3) Uani 0.074(12) 1 d DG U P B 2
C2S' C 0.680(5) -0.091(6) 0.421(4) 0.043(3) Uani 0.074(12) 1 d G . P B 2
H2S' H 0.6512 -0.0636 0.4442 0.052 Uiso 0.074(12) 1 calc R U P B 2
C3S' C 0.685(5) -0.185(6) 0.419(4) 0.048(3) Uani 0.074(12) 1 d G . P B 2
H3S' H 0.6597 -0.2219 0.4396 0.058 Uiso 0.074(12) 1 calc R U P B 2
C4S' C 0.726(5) -0.224(3) 0.385(4) 0.055(4) Uani 0.074(12) 1 d G . P B 2
H4S' H 0.7295 -0.2883 0.3832 0.066 Uiso 0.074(12) 1 calc R U P B 2
C5S' C 0.762(4) -0.169(6) 0.354(4) 0.058(4) Uani 0.074(12) 1 d G . P B 2
H5S' H 0.7907 -0.1964 0.3314 0.069 Uiso 0.074(12) 1 calc R U P B 2
C6S' C 0.757(5) -0.075(5) 0.357(4) 0.057(4) Uani 0.074(12) 1 d G . P B 2
H6S' H 0.7822 -0.0381 0.3359 0.069 Uiso 0.074(12) 1 calc R U P B 2
C2SB C 0.7343(16) 0.5702(18) 0.5786(13) 0.043(4) Uani 0.49(6) 1 d G U P A 2
H2SB H 0.7654 0.5358 0.5623 0.051 Uiso 0.49(6) 1 calc R U P A 2
C3SB C 0.7248(14) 0.6604(19) 0.5648(11) 0.054(4) Uani 0.49(6) 1 d G . P A 2
H3SB H 0.7494 0.6875 0.5392 0.064 Uiso 0.49(6) 1 calc R U P A 2
C4SB C 0.6793(14) 0.7107(12) 0.5886(14) 0.043(5) Uani 0.49(6) 1 d G . P A 2
H4SB H 0.6728 0.7723 0.5792 0.051 Uiso 0.49(6) 1 calc R U P A 2
C5SB C 0.6432(14) 0.6710(18) 0.6262(15) 0.057(8) Uani 0.49(6) 1 d G . P A 2
H5SB H 0.6121 0.7054 0.6424 0.068 Uiso 0.49(6) 1 calc R U P A 2
C6SB C 0.6527(18) 0.581(2) 0.6399(13) 0.065(4) Uani 0.49(6) 1 d G . P A 2
H6SB H 0.6281 0.5537 0.6656 0.078 Uiso 0.49(6) 1 calc R U P A 2
C1SB C 0.6982(19) 0.5305(14) 0.6161(14) 0.037(4) Uani 0.49(6) 1 d DG . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 K2 3.625(3) . ?
K1 O1 2.522(7) . ?
K1 O1A 2.513(7) . ?
K1 O1S 2.691(7) . ?
K1 C15A 3.496(10) . ?
K1 C20 3.365(11) . ?
K1 C33 3.264(11) . ?
K1 C1S 3.472(9) . ?
K2 O1 2.496(7) . ?
K2 O1A 2.510(6) . ?
K2 O1SA 2.743(8) . ?
K2 C1SA 3.52(3) . ?
K2 C7SA 3.468(14) . ?
K2 C15 3.532(10) . ?
K2 C20A 3.332(10) . ?
K2 C37A 3.238(10) . ?
K2 C1SB 3.38(3) . ?
O1 C1 1.382(10) . ?
O1A C1A 1.384(10) . ?
O1S C7S 1.447(14) . ?
O1S C1S 1.382(9) . ?
O1S C1S' 1.40(3) . ?
O1SA C1SA 1.362(16) . ?
O1SA C7SA 1.371(13) . ?
O1SA C1SB 1.367(17) . ?
N1 C8 1.483(12) . ?
N1 C9 1.429(13) . ?
N1 C13 1.509(13) . ?
N1A C8A 1.466(12) . ?
N1A C9A 1.495(12) . ?
N1A C13A 1.424(13) . ?
N2 C20 1.496(12) . ?
N2 C21 1.471(13) . ?
N2 C25 1.452(13) . ?
N2A C20A 1.475(11) . ?
N2A C21A 1.455(12) . ?
N2A C25A 1.459(12) . ?
N3 C32 1.472(12) . ?
N3 C33 1.466(12) . ?
N3 C37 1.460(12) . ?
N3A C32A 1.433(12) . ?
N3A C33A 1.463(12) . ?
N3A C37A 1.483(13) . ?
C1 C2 1.589(13) . ?
C1 C14 1.555(12) . ?
C1 C26 1.549(14) . ?
C1A C2A 1.573(12) . ?
C1A C14A 1.530(12) . ?
C1A C26A 1.558(13) . ?
C1SA C2SA 1.3900 . ?
C1SA C6SA 1.3900 . ?
C2SA H2SA 0.9500 . ?
C2SA C3SA 1.3900 . ?
C3SA H3SA 0.9500 . ?
C3SA C4SA 1.3900 . ?
C4SA H4SA 0.9500 . ?
C4SA C5SA 1.3900 . ?
C5SA H5SA 0.9500 . ?
C5SA C6SA 1.3900 . ?
C6SA H6SA 0.9500 . ?
C2 C3 1.416(12) . ?
C2 C7 1.393(13) . ?
C2A C3A 1.403(13) . ?
C2A C7A 1.400(13) . ?
C3 C4 1.386(13) . ?
C3 C8 1.522(13) . ?
C3A C4A 1.416(13) . ?
C3A C8A 1.516(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.400(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.353(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(14) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.404(13) . ?
C7 H7 0.9500 . ?
C7A H7A 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7SA H7SD 0.9800 . ?
C7SA H7SE 0.9800 . ?
C7SA H7SF 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.461(14) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.523(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.467(16) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.508(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(17) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.508(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.552(15) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.485(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14 C15 1.415(14) . ?
C14 C19 1.385(13) . ?
C14A C15A 1.444(13) . ?
C14A C19A 1.400(13) . ?
C15 C16 1.378(14) . ?
C15 C20 1.532(14) . ?
C15A C16A 1.387(14) . ?
C15A C20A 1.507(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(15) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.402(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(15) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.340(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(13) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.389(14) . ?
C19 H19 0.9500 . ?
C19A H19A 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.533(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.508(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.536(14) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.511(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.496(15) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.533(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(14) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.536(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26 C27 1.405(14) . ?
C26 C31 1.388(12) . ?
C26A C27A 1.427(13) . ?
C26A C31A 1.370(13) . ?
C27 C28 1.395(13) . ?
C27 C32 1.525(13) . ?
C27A C28A 1.386(13) . ?
C27A C32A 1.544(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(14) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.383(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(14) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.397(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(13) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.402(13) . ?
C31 H31 0.9500 . ?
C31A H31A 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(14) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.531(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(15) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.531(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.472(16) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.540(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(15) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.542(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S H2S 0.9500 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C2S' H2S' 0.9500 . ?
C2S' C3S' 1.3900 . ?
C3S' H3S' 0.9500 . ?
C3S' C4S' 1.3900 . ?
C4S' H4S' 0.9500 . ?
C4S' C5S' 1.3900 . ?
C5S' H5S' 0.9500 . ?
C5S' C6S' 1.3900 . ?
C6S' H6S' 0.9500 . ?
C2SB H2SB 0.9500 . ?
C2SB C3SB 1.3900 . ?
C2SB C1SB 1.3900 . ?
C3SB H3SB 0.9500 . ?
C3SB C4SB 1.3900 . ?
C4SB H4SB 0.9500 . ?
C4SB C5SB 1.3900 . ?
C5SB H5SB 0.9500 . ?
C5SB C6SB 1.3900 . ?
C6SB H6SB 0.9500 . ?
C6SB C1SB 1.3900 . ?

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 K2 43.47(15) . . ?
O1 K1 O1S 155.5(2) . . ?
O1 K1 C15A 102.2(2) . . ?
O1 K1 C20 55.8(2) . . ?
O1 K1 C33 96.7(2) . . ?
O1 K1 C1S 135.8(2) . . ?
O1A K1 K2 43.79(15) . . ?
O1A K1 O1 87.2(2) . . ?
O1A K1 O1S 112.2(3) . . ?
O1A K1 C15A 54.4(2) . . ?
O1A K1 C20 81.5(2) . . ?
O1A K1 C33 138.4(3) . . ?
O1A K1 C1S 117.4(2) . . ?
O1S K1 K2 153.4(2) . . ?
O1S K1 C15A 101.4(2) . . ?
O1S K1 C20 110.5(3) . . ?
O1S K1 C33 78.9(3) . . ?
O1S K1 C1S 21.5(2) . . ?
C15A K1 K2 74.49(17) . . ?
C20 K1 K2 61.48(18) . . ?
C20 K1 C15A 133.1(2) . . ?
C20 K1 C1S 90.2(2) . . ?
C33 K1 K2 125.8(2) . . ?
C33 K1 C15A 84.5(3) . . ?
C33 K1 C20 133.9(3) . . ?
C33 K1 C1S 87.8(3) . . ?
C1S K1 K2 145.35(18) . . ?
C1S K1 C15A 122.0(2) . . ?
O1 K2 K1 44.05(15) . . ?
O1 K2 O1A 87.9(2) . . ?
O1 K2 O1SA 117.3(2) . . ?
O1 K2 C1SA 122.0(7) . . ?
O1 K2 C7SA 97.7(3) . . ?
O1 K2 C15 53.1(2) . . ?
O1 K2 C20A 83.2(2) . . ?
O1 K2 C37A 135.7(3) . . ?
O1 K2 C1SB 120.4(7) . . ?
O1A K2 K1 43.85(15) . . ?
O1A K2 O1SA 153.4(2) . . ?
O1A K2 C1SA 137.5(5) . . ?
O1A K2 C7SA 174.3(3) . . ?
O1A K2 C15 102.1(2) . . ?
O1A K2 C20A 57.4(2) . . ?
O1A K2 C37A 95.0(2) . . ?
O1A K2 C1SB 136.6(6) . . ?
O1SA K2 K1 159.66(19) . . ?
O1SA K2 C1SA 20.7(4) . . ?
O1SA K2 C7SA 21.7(3) . . ?
O1SA K2 C15 100.2(2) . . ?
O1SA K2 C20A 114.2(2) . . ?
O1SA K2 C37A 73.4(3) . . ?
O1SA K2 C1SB 22.9(5) . . ?
C1SA K2 K1 150.8(5) . . ?
C7SA K2 K1 141.8(2) . . ?
C7SA K2 C1SA 39.3(5) . . ?
C7SA K2 C15 80.6(3) . . ?
C15 K2 K1 75.07(17) . . ?
C15 K2 C1SA 119.8(4) . . ?
C20A K2 K1 61.89(19) . . ?
C20A K2 C1SA 94.1(4) . . ?
C20A K2 C7SA 124.2(3) . . ?
C20A K2 C15 133.9(3) . . ?
C20A K2 C1SB 91.6(6) . . ?
C37A K2 K1 124.6(2) . . ?
C37A K2 C1SA 83.7(6) . . ?
C37A K2 C7SA 80.3(3) . . ?
C37A K2 C15 83.3(3) . . ?
C37A K2 C20A 134.4(3) . . ?
C37A K2 C1SB 86.5(7) . . ?
C1SB K2 K1 148.0(7) . . ?
C1SB K2 C7SA 40.5(6) . . ?
C1SB K2 C15 121.1(5) . . ?
K2 O1 K1 92.5(2) . . ?
C1 O1 K1 131.5(6) . . ?
C1 O1 K2 130.3(6) . . ?
K2 O1A K1 92.4(2) . . ?
C1A O1A K1 128.8(5) . . ?
C1A O1A K2 131.3(5) . . ?
C7S O1S K1 118.8(6) . . ?
C1S O1S K1 113.0(6) . . ?
C1S O1S C7S 116.0(9) . . ?
C1S' O1S K1 122(5) . . ?
C1S' O1S C7S 106(5) . . ?
C1SA O1SA K2 114.1(16) . . ?
C1SA O1SA C7SA 118.6(18) . . ?
C7SA O1SA K2 110.4(8) . . ?
C7SA O1SA C1SB 120.2(19) . . ?
C1SB O1SA K2 105.9(17) . . ?
C8 N1 C13 110.0(8) . . ?
C9 N1 C8 113.4(8) . . ?
C9 N1 C13 111.3(8) . . ?
C8A N1A C9A 110.3(7) . . ?
C13A N1A C8A 111.7(8) . . ?
C13A N1A C9A 108.0(8) . . ?
C21 N2 C20 108.6(7) . . ?
C25 N2 C20 109.4(8) . . ?
C25 N2 C21 112.2(9) . . ?
C21A N2A C20A 110.3(8) . . ?
C21A N2A C25A 110.3(8) . . ?
C25A N2A C20A 110.3(7) . . ?
C33 N3 C32 110.2(8) . . ?
C37 N3 C32 111.5(8) . . ?
C37 N3 C33 110.6(8) . . ?
C32A N3A C33A 111.7(8) . . ?
C32A N3A C37A 111.4(7) . . ?
C33A N3A C37A 109.2(8) . . ?
O1 C1 C2 110.0(7) . . ?
O1 C1 C14 107.3(7) . . ?
O1 C1 C26 109.1(8) . . ?
C14 C1 C2 108.6(8) . . ?
C26 C1 C2 107.5(7) . . ?
C26 C1 C14 114.4(8) . . ?
O1A C1A C2A 111.1(7) . . ?
O1A C1A C14A 107.3(7) . . ?
O1A C1A C26A 109.1(7) . . ?
C14A C1A C2A 108.6(7) . . ?
C14A C1A C26A 113.3(8) . . ?
C26A C1A C2A 107.5(7) . . ?
O1SA C1SA K2 45.3(12) . . ?
O1SA C1SA C2SA 113(2) . . ?
O1SA C1SA C6SA 125(2) . . ?
C2SA C1SA K2 83.6(14) . . ?
C2SA C1SA C6SA 120.0 . . ?
C6SA C1SA K2 129.4(16) . . ?
C1SA C2SA H2SA 120.0 . . ?
C1SA C2SA C3SA 120.0 . . ?
C3SA C2SA H2SA 120.0 . . ?
C2SA C3SA H3SA 120.0 . . ?
C4SA C3SA C2SA 120.0 . . ?
C4SA C3SA H3SA 120.0 . . ?
C3SA C4SA H4SA 120.0 . . ?
C3SA C4SA C5SA 120.0 . . ?
C5SA C4SA H4SA 120.0 . . ?
C4SA C5SA H5SA 120.0 . . ?
C6SA C5SA C4SA 120.0 . . ?
C6SA C5SA H5SA 120.0 . . ?
C1SA C6SA H6SA 120.0 . . ?
C5SA C6SA C1SA 120.0 . . ?
C5SA C6SA H6SA 120.0 . . ?
C3 C2 C1 125.8(8) . . ?
C7 C2 C1 116.7(8) . . ?
C7 C2 C3 117.4(9) . . ?
C3A C2A C1A 126.5(9) . . ?
C7A C2A C1A 115.0(8) . . ?
C7A C2A C3A 118.5(9) . . ?
C2 C3 C8 123.2(9) . . ?
C4 C3 C2 118.5(9) . . ?
C4 C3 C8 118.3(8) . . ?
C2A C3A C4A 119.0(9) . . ?
C2A C3A C8A 122.7(9) . . ?
C4A C3A C8A 118.2(8) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.3(10) . . ?
C5 C4 H4 118.3 . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A C3A 121.4(9) . . ?
C5A C4A H4A 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(10) . . ?
C6 C5 H5 120.3 . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.7(10) . . ?
C6A C5A H5A 120.7 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.1(10) . . ?
C7 C6 H6 121.0 . . ?
C5A C6A H6A 119.2 . . ?
C5A C6A C7A 121.6(10) . . ?
C7A C6A H6A 119.2 . . ?
C2 C7 H7 118.5 . . ?
C6 C7 C2 123.1(9) . . ?
C6 C7 H7 118.5 . . ?
C2A C7A H7A 119.6 . . ?
C6A C7A C2A 120.7(9) . . ?
C6A C7A H7A 119.6 . . ?
O1S C7S H7SA 109.5 . . ?
O1S C7S H7SB 109.5 . . ?
O1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
K2 C7SA H7SD 89.7 . . ?
K2 C7SA H7SE 155.5 . . ?
K2 C7SA H7SF 76.5 . . ?
O1SA C7SA K2 47.8(6) . . ?
O1SA C7SA H7SD 109.5 . . ?
O1SA C7SA H7SE 109.5 . . ?
O1SA C7SA H7SF 109.5 . . ?
H7SD C7SA H7SE 109.5 . . ?
H7SD C7SA H7SF 109.5 . . ?
H7SE C7SA H7SF 109.5 . . ?
N1 C8 C3 111.3(8) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1A C8A C3A 113.4(8) . . ?
N1A C8A H8AA 108.9 . . ?
N1A C8A H8AB 108.9 . . ?
C3A C8A H8AA 108.9 . . ?
C3A C8A H8AB 108.9 . . ?
H8AA C8A H8AB 107.7 . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
N1 C9 C10 112.6(9) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1A C9A H9AA 109.9 . . ?
N1A C9A H9AB 109.9 . . ?
N1A C9A C10A 109.0(8) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.5(10) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9A C10A H10C 109.2 . . ?
C9A C10A H10D 109.2 . . ?
H10C C10A H10D 107.9 . . ?
C11A C10A C9A 111.9(10) . . ?
C11A C10A H10C 109.2 . . ?
C11A C10A H10D 109.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.2(11) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10A C11A H11C 110.3 . . ?
C10A C11A H11D 110.3 . . ?
C10A C11A C12A 106.9(9) . . ?
H11C C11A H11D 108.6 . . ?
C12A C11A H11C 110.3 . . ?
C12A C11A H11D 110.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.3(10) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11A C12A H12C 109.0 . . ?
C11A C12A H12D 109.0 . . ?
H12C C12A H12D 107.8 . . ?
C13A C12A C11A 112.9(9) . . ?
C13A C12A H12C 109.0 . . ?
C13A C12A H12D 109.0 . . ?
N1 C13 C12 105.7(9) . . ?
N1 C13 H13A 110.6 . . ?
N1 C13 H13B 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N1A C13A C12A 113.6(9) . . ?
N1A C13A H13C 108.9 . . ?
N1A C13A H13D 108.9 . . ?
C12A C13A H13C 108.9 . . ?
C12A C13A H13D 108.9 . . ?
H13C C13A H13D 107.7 . . ?
C15 C14 C1 120.1(8) . . ?
C19 C14 C1 121.8(8) . . ?
C19 C14 C15 117.6(9) . . ?
C15A C14A C1A 122.3(8) . . ?
C19A C14A C1A 122.5(8) . . ?
C19A C14A C15A 114.9(8) . . ?
C14 C15 K2 81.9(5) . . ?
C14 C15 C20 124.3(9) . . ?
C16 C15 K2 110.0(7) . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 C20 116.3(9) . . ?
C20 C15 K2 79.3(5) . . ?
C14A C15A K1 81.4(5) . . ?
C14A C15A C20A 122.5(8) . . ?
C16A C15A K1 108.2(7) . . ?
C16A C15A C14A 120.3(9) . . ?
C16A C15A C20A 117.2(9) . . ?
C20A C15A K1 81.1(5) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.7(10) . . ?
C17 C16 H16 118.7 . . ?
C15A C16A H16A 119.5 . . ?
C15A C16A C17A 121.0(10) . . ?
C17A C16A H16A 119.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(10) . . ?
C18 C17 H17 120.4 . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.7(10) . . ?
C18A C17A H17A 120.1 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(10) . . ?
C19 C18 H18 120.7 . . ?
C17A C18A H18A 119.8 . . ?
C17A C18A C19A 120.4(10) . . ?
C19A C18A H18A 119.8 . . ?
C14 C19 C18 122.3(9) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C14A C19A H19A 118.3 . . ?
C18A C19A C14A 123.4(9) . . ?
C18A C19A H19A 118.3 . . ?
K1 C20 H20A 54.7 . . ?
K1 C20 H20B 53.3 . . ?
N2 C20 K1 126.2(6) . . ?
N2 C20 C15 112.5(8) . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
C15 C20 K1 121.2(6) . . ?
C15 C20 H20A 109.1 . . ?
C15 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
K2 C20A H20C 52.0 . . ?
K2 C20A H20D 55.9 . . ?
N2A C20A K2 126.1(6) . . ?
N2A C20A C15A 112.6(8) . . ?
N2A C20A H20C 109.1 . . ?
N2A C20A H20D 109.1 . . ?
C15A C20A K2 121.2(6) . . ?
C15A C20A H20C 109.1 . . ?
C15A C20A H20D 109.1 . . ?
H20C C20A H20D 107.8 . . ?
N2 C21 H21A 110.0 . . ?
N2 C21 H21B 110.0 . . ?
N2 C21 C22 108.4(8) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
N2A C21A H21C 109.2 . . ?
N2A C21A H21D 109.2 . . ?
N2A C21A C22A 111.9(8) . . ?
H21C C21A H21D 107.9 . . ?
C22A C21A H21C 109.2 . . ?
C22A C21A H21D 109.2 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.0(8) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21A C22A H22C 109.6 . . ?
C21A C22A H22D 109.6 . . ?
C21A C22A C23A 110.4(9) . . ?
H22C C22A H22D 108.1 . . ?
C23A C22A H22C 109.6 . . ?
C23A C22A H22D 109.6 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.4(9) . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22A C23A H23C 109.7 . . ?
C22A C23A H23D 109.7 . . ?
C22A C23A C24A 109.8(9) . . ?
H23C C23A H23D 108.2 . . ?
C24A C23A H23C 109.7 . . ?
C24A C23A H23D 109.7 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.6(9) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23A C24A H24C 109.4 . . ?
C23A C24A H24D 109.4 . . ?
C23A C24A C25A 111.1(8) . . ?
H24C C24A H24D 108.0 . . ?
C25A C24A H24C 109.4 . . ?
C25A C24A H24D 109.4 . . ?
N2 C25 C24 110.7(9) . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N2A C25A C24A 110.7(8) . . ?
N2A C25A H25C 109.5 . . ?
N2A C25A H25D 109.5 . . ?
C24A C25A H25C 109.5 . . ?
C24A C25A H25D 109.5 . . ?
H25C C25A H25D 108.1 . . ?
C27 C26 C1 122.3(8) . . ?
C31 C26 C1 120.2(8) . . ?
C31 C26 C27 117.5(9) . . ?
C27A C26A C1A 121.4(8) . . ?
C31A C26A C1A 121.1(8) . . ?
C31A C26A C27A 117.6(9) . . ?
C26 C27 C32 122.7(8) . . ?
C28 C27 C26 120.4(9) . . ?
C28 C27 C32 116.8(9) . . ?
C26A C27A C32A 121.1(8) . . ?
C28A C27A C26A 120.2(9) . . ?
C28A C27A C32A 118.3(9) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(9) . . ?
C29 C28 H28 119.7 . . ?
C27A C28A H28A 119.3 . . ?
C27A C28A C29A 121.4(9) . . ?
C29A C28A H28A 119.3 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.7(10) . . ?
C30 C29 H29 120.6 . . ?
C28A C29A H29A 120.6 . . ?
C28A C29A C30A 118.9(10) . . ?
C30A C29A H29A 120.6 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(9) . . ?
C31 C30 H30 119.7 . . ?
C29A C30A H30A 120.2 . . ?
C29A C30A C31A 119.7(9) . . ?
C31A C30A H30A 120.2 . . ?
C26 C31 H31 119.0 . . ?
C30 C31 C26 122.1(9) . . ?
C30 C31 H31 119.0 . . ?
C26A C31A C30A 122.2(9) . . ?
C26A C31A H31A 118.9 . . ?
C30A C31A H31A 118.9 . . ?
N3 C32 C27 114.9(8) . . ?
N3 C32 H32A 108.6 . . ?
N3 C32 H32B 108.6 . . ?
C27 C32 H32A 108.6 . . ?
C27 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
N3A C32A C27A 113.2(8) . . ?
N3A C32A H32C 108.9 . . ?
N3A C32A H32D 108.9 . . ?
C27A C32A H32C 108.9 . . ?
C27A C32A H32D 108.9 . . ?
H32C C32A H32D 107.8 . . ?
K1 C33 H33A 55.6 . . ?
K1 C33 H33B 53.5 . . ?
N3 C33 K1 113.2(6) . . ?
N3 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
N3 C33 C34 112.8(8) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 K1 134.0(7) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
N3A C33A H33C 109.0 . . ?
N3A C33A H33D 109.0 . . ?
N3A C33A C34A 112.7(9) . . ?
H33C C33A H33D 107.8 . . ?
C34A C33A H33C 109.0 . . ?
C34A C33A H33D 109.0 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.5(9) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33A C34A H34C 109.7 . . ?
C33A C34A H34D 109.7 . . ?
C33A C34A C35A 109.9(9) . . ?
H34C C34A H34D 108.2 . . ?
C35A C34A H34C 109.7 . . ?
C35A C34A H34D 109.7 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.3(10) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34A C35A H35C 110.0 . . ?
C34A C35A H35D 110.0 . . ?
C34A C35A C36A 108.7(9) . . ?
H35C C35A H35D 108.3 . . ?
C36A C35A H35C 110.0 . . ?
C36A C35A H35D 110.0 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C35 C36 C37 113.1(9) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35A C36A H36C 110.1 . . ?
C35A C36A H36D 110.1 . . ?
C35A C36A C37A 107.8(9) . . ?
H36C C36A H36D 108.5 . . ?
C37A C36A H36C 110.1 . . ?
C37A C36A H36D 110.1 . . ?
N3 C37 C36 111.5(9) . . ?
N3 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
K2 C37A H37C 57.3 . . ?
K2 C37A H37D 51.8 . . ?
N3A C37A K2 113.2(6) . . ?
N3A C37A C36A 112.9(8) . . ?
N3A C37A H37C 109.0 . . ?
N3A C37A H37D 109.0 . . ?
C36A C37A K2 133.8(7) . . ?
C36A C37A H37C 109.0 . . ?
C36A C37A H37D 109.0 . . ?
H37C C37A H37D 107.8 . . ?
O1S C1S K1 45.5(4) . . ?
O1S C1S C2S 114.8(7) . . ?
O1S C1S C6S 125.2(7) . . ?
C2S C1S K1 83.0(3) . . ?
C2S C1S C6S 120.0 . . ?
C6S C1S K1 141.1(4) . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C2S' C1S' O1S 118(8) . . ?
C2S' C1S' C6S' 120.0 . . ?
C6S' C1S' O1S 118(8) . . ?
C1S' C2S' H2S' 120.0 . . ?
C1S' C2S' C3S' 120.0 . . ?
C3S' C2S' H2S' 120.0 . . ?
C2S' C3S' H3S' 120.0 . . ?
C2S' C3S' C4S' 120.0 . . ?
C4S' C3S' H3S' 120.0 . . ?
C3S' C4S' H4S' 120.0 . . ?
C5S' C4S' C3S' 120.0 . . ?
C5S' C4S' H4S' 120.0 . . ?
C4S' C5S' H5S' 120.0 . . ?
C4S' C5S' C6S' 120.0 . . ?
C6S' C5S' H5S' 120.0 . . ?
C1S' C6S' H6S' 120.0 . . ?
C5S' C6S' C1S' 120.0 . . ?
C5S' C6S' H6S' 120.0 . . ?
C3SB C2SB H2SB 120.0 . . ?
C3SB C2SB C1SB 120.0 . . ?
C1SB C2SB H2SB 120.0 . . ?
C2SB C3SB H3SB 120.0 . . ?
C2SB C3SB C4SB 120.0 . . ?
C4SB C3SB H3SB 120.0 . . ?
C3SB C4SB H4SB 120.0 . . ?
C5SB C4SB C3SB 120.0 . . ?
C5SB C4SB H4SB 120.0 . . ?
C4SB C5SB H5SB 120.0 . . ?
C4SB C5SB C6SB 120.0 . . ?
C6SB C5SB H5SB 120.0 . . ?
C5SB C6SB H6SB 120.0 . . ?
C1SB C6SB C5SB 120.0 . . ?
C1SB C6SB H6SB 120.0 . . ?
O1SA C1SB K2 51.2(13) . . ?
O1SA C1SB C2SB 119(3) . . ?
O1SA C1SB C6SB 120(3) . . ?
C2SB C1SB K2 86.6(15) . . ?
C6SB C1SB K2 142.2(16) . . ?
C6SB C1SB C2SB 120.0 . . ?

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 C2 -129.9(7) . . . . ?
K1 O1 C1 C14 112.2(8) . . . . ?
K1 O1 C1 C26 -12.3(10) . . . . ?
K1 O1A C1A C2A -86.1(8) . . . . ?
K1 O1A C1A C14A 32.4(10) . . . . ?
K1 O1A C1A C26A 155.6(5) . . . . ?
K1 O1S C1S C2S 50.2(8) . . . . ?
K1 O1S C1S C6S -130.0(6) . . . . ?
K1 O1S C1S' C2S' 57(8) . . . . ?
K1 O1S C1S' C6S' -144(5) . . . . ?
K1 C15A C16A C17A -93.4(10) . . . . ?
K1 C15A C20A K2 44.0(5) . . . . ?
K1 C15A C20A N2A -133.8(7) . . . . ?
K1 C33 C34 C35 -125.6(9) . . . . ?
K1 C1S C2S C3S -146.6(5) . . . . ?
K1 C1S C6S C5S 119.6(6) . . . . ?
K2 O1 C1 C2 84.4(8) . . . . ?
K2 O1 C1 C14 -33.5(10) . . . . ?
K2 O1 C1 C26 -158.0(5) . . . . ?
K2 O1A C1A C2A 133.0(6) . . . . ?
K2 O1A C1A C14A -108.5(7) . . . . ?
K2 O1A C1A C26A 14.7(10) . . . . ?
K2 O1SA C1SA C2SA -53(2) . . . . ?
K2 O1SA C1SA C6SA 113(2) . . . . ?
K2 O1SA C1SB C2SB -58(2) . . . . ?
K2 O1SA C1SB C6SB 135.1(19) . . . . ?
K2 C1SA C2SA C3SA 132.3(17) . . . . ?
K2 C1SA C6SA C5SA -107.9(19) . . . . ?
K2 C15 C16 C17 93.3(11) . . . . ?
K2 C15 C20 K1 -45.3(5) . . . . ?
K2 C15 C20 N2 133.9(7) . . . . ?
O1 C1 C2 C3 161.7(8) . . . . ?
O1 C1 C2 C7 -16.1(11) . . . . ?
O1 C1 C14 C15 -45.3(11) . . . . ?
O1 C1 C14 C19 127.0(9) . . . . ?
O1 C1 C26 C27 -58.4(11) . . . . ?
O1 C1 C26 C31 120.9(9) . . . . ?
O1A C1A C2A C3A -162.2(9) . . . . ?
O1A C1A C2A C7A 16.5(11) . . . . ?
O1A C1A C14A C15A 44.8(11) . . . . ?
O1A C1A C14A C19A -128.4(9) . . . . ?
O1A C1A C26A C27A 58.4(11) . . . . ?
O1A C1A C26A C31A -120.3(9) . . . . ?
O1S C1S C2S C3S 179.8(9) . . . . ?
O1S C1S C6S C5S -179.8(10) . . . . ?
O1S C1S' C2S' C3S' 160(11) . . . . ?
O1S C1S' C6S' C5S' -160(11) . . . . ?
O1SA C1SA C2SA C3SA 167(3) . . . . ?
O1SA C1SA C6SA C5SA -166(3) . . . . ?
N1 C9 C10 C11 55.6(14) . . . . ?
N1A C9A C10A C11A -61.0(13) . . . . ?
N2 C21 C22 C23 -58.5(11) . . . . ?
N2A C21A C22A C23A 58.6(12) . . . . ?
N3 C33 C34 C35 52.9(13) . . . . ?
N3A C33A C34A C35A 58.3(14) . . . . ?
C1 C2 C3 C4 -174.0(9) . . . . ?
C1 C2 C3 C8 6.4(14) . . . . ?
C1 C2 C7 C6 175.8(9) . . . . ?
C1 C14 C15 K2 62.7(8) . . . . ?
C1 C14 C15 C16 171.1(9) . . . . ?
C1 C14 C15 C20 -8.4(14) . . . . ?
C1 C14 C19 C18 -173.4(9) . . . . ?
C1 C26 C27 C28 177.0(8) . . . . ?
C1 C26 C27 C32 -7.8(14) . . . . ?
C1 C26 C31 C30 -179.8(9) . . . . ?
C1A C2A C3A C4A 175.9(9) . . . . ?
C1A C2A C3A C8A -2.0(15) . . . . ?
C1A C2A C7A C6A -178.0(9) . . . . ?
C1A C14A C15A K1 -63.1(8) . . . . ?
C1A C14A C15A C16A -169.2(9) . . . . ?
C1A C14A C15A C20A 10.4(14) . . . . ?
C1A C14A C19A C18A 168.5(9) . . . . ?
C1A C26A C27A C28A 179.8(8) . . . . ?
C1A C26A C27A C32A 7.1(14) . . . . ?
C1A C26A C31A C30A 177.9(8) . . . . ?
C1SA O1SA C7SA K2 134(2) . . . . ?
C1SA C2SA C3SA C4SA 0.0 . . . . ?
C2SA C1SA C6SA C5SA 0.0 . . . . ?
C2SA C3SA C4SA C5SA 0.0 . . . . ?
C3SA C4SA C5SA C6SA 0.0 . . . . ?
C4SA C5SA C6SA C1SA 0.0 . . . . ?
C6SA C1SA C2SA C3SA 0.0 . . . . ?
C2 C1 C14 C15 -164.1(8) . . . . ?
C2 C1 C14 C19 8.1(12) . . . . ?
C2 C1 C26 C27 60.8(11) . . . . ?
C2 C1 C26 C31 -119.9(9) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C2 C3 C8 N1 154.9(9) . . . . ?
C2A C1A C14A C15A 165.0(8) . . . . ?
C2A C1A C14A C19A -8.2(12) . . . . ?
C2A C1A C26A C27A -62.2(11) . . . . ?
C2A C1A C26A C31A 119.1(9) . . . . ?
C2A C3A C4A C5A 4.1(15) . . . . ?
C2A C3A C8A N1A -159.7(9) . . . . ?
C3 C2 C7 C6 -2.1(15) . . . . ?
C3 C4 C5 C6 -3.6(15) . . . . ?
C3A C2A C7A C6A 0.8(14) . . . . ?
C3A C4A C5A C6A -3.3(16) . . . . ?
C4 C3 C8 N1 -24.8(12) . . . . ?
C4 C5 C6 C7 5.2(14) . . . . ?
C4A C3A C8A N1A 22.4(13) . . . . ?
C4A C5A C6A C7A 1.2(16) . . . . ?
C5 C6 C7 C2 -2.3(15) . . . . ?
C5A C6A C7A C2A 0.1(16) . . . . ?
C7 C2 C3 C4 3.8(13) . . . . ?
C7 C2 C3 C8 -175.9(9) . . . . ?
C7A C2A C3A C4A -2.8(14) . . . . ?
C7A C2A C3A C8A 179.4(9) . . . . ?
C7S O1S C1S K1 142.2(12) . . . . ?
C7S O1S C1S C2S -167.6(8) . . . . ?
C7S O1S C1S C6S 12.2(13) . . . . ?
C7S O1S C1S' C2S' -164(5) . . . . ?
C7S O1S C1S' C6S' -4(8) . . . . ?
C7SA O1SA C1SA K2 -132.8(19) . . . . ?
C7SA O1SA C1SA C2SA 173.9(15) . . . . ?
C7SA O1SA C1SA C6SA -20(3) . . . . ?
C7SA O1SA C1SB K2 -125.8(18) . . . . ?
C7SA O1SA C1SB C2SB 176.2(16) . . . . ?
C7SA O1SA C1SB C6SB 9(3) . . . . ?
C8 N1 C9 C10 175.5(9) . . . . ?
C8 N1 C13 C12 -173.4(8) . . . . ?
C8 C3 C4 C5 178.7(9) . . . . ?
C8A N1A C9A C10A -177.1(9) . . . . ?
C8A N1A C13A C12A 178.9(8) . . . . ?
C8A C3A C4A C5A -177.9(9) . . . . ?
C9 N1 C8 C3 -69.3(10) . . . . ?
C9 N1 C13 C12 60.1(11) . . . . ?
C9 C10 C11 C12 -52.4(15) . . . . ?
C9A N1A C8A C3A 74.1(10) . . . . ?
C9A N1A C13A C12A -59.7(11) . . . . ?
C9A C10A C11A C12A 55.0(13) . . . . ?
C10 C11 C12 C13 55.6(15) . . . . ?
C10A C11A C12A C13A -51.9(13) . . . . ?
C11 C12 C13 N1 -58.6(13) . . . . ?
C11A C12A C13A N1A 57.4(13) . . . . ?
C13 N1 C8 C3 165.3(8) . . . . ?
C13 N1 C9 C10 -59.9(12) . . . . ?
C13A N1A C8A C3A -165.8(8) . . . . ?
C13A N1A C9A C10A 60.6(11) . . . . ?
C14 C1 C2 C3 -81.2(11) . . . . ?
C14 C1 C2 C7 101.1(10) . . . . ?
C14 C1 C26 C27 -178.5(8) . . . . ?
C14 C1 C26 C31 0.8(12) . . . . ?
C14 C15 C16 C17 1.4(17) . . . . ?
C14 C15 C20 K1 27.2(12) . . . . ?
C14 C15 C20 N2 -153.7(9) . . . . ?
C14A C1A C2A C3A 80.0(11) . . . . ?
C14A C1A C2A C7A -101.3(9) . . . . ?
C14A C1A C26A C27A 177.9(8) . . . . ?
C14A C1A C26A C31A -0.8(12) . . . . ?
C14A C15A C16A C17A -2.9(16) . . . . ?
C14A C15A C20A K2 -29.7(12) . . . . ?
C14A C15A C20A N2A 152.5(9) . . . . ?
C15 C14 C19 C18 -1.0(14) . . . . ?
C15 C16 C17 C18 1.1(18) . . . . ?
C15A C14A C19A C18A -5.2(14) . . . . ?
C15A C16A C17A C18A 1.4(17) . . . . ?
C16 C15 C20 K1 -152.4(7) . . . . ?
C16 C15 C20 N2 26.8(12) . . . . ?
C16 C17 C18 C19 -3.4(17) . . . . ?
C16A C15A C20A K2 149.9(7) . . . . ?
C16A C15A C20A N2A -27.9(13) . . . . ?
C16A C17A C18A C19A -1.8(17) . . . . ?
C17 C18 C19 C14 3.4(16) . . . . ?
C17A C18A C19A C14A 4.0(16) . . . . ?
C19 C14 C15 K2 -109.9(8) . . . . ?
C19 C14 C15 C16 -1.4(14) . . . . ?
C19 C14 C15 C20 179.0(9) . . . . ?
C19A C14A C15A K1 110.6(8) . . . . ?
C19A C14A C15A C16A 4.5(14) . . . . ?
C19A C14A C15A C20A -175.9(9) . . . . ?
C20 N2 C21 C22 -177.8(8) . . . . ?
C20 N2 C25 C24 -179.5(9) . . . . ?
C20 C15 C16 C17 -179.0(10) . . . . ?
C20A N2A C21A C22A 176.8(8) . . . . ?
C20A N2A C25A C24A -178.9(8) . . . . ?
C20A C15A C16A C17A 177.5(10) . . . . ?
C21 N2 C20 K1 -109.1(8) . . . . ?
C21 N2 C20 C15 71.8(10) . . . . ?
C21 N2 C25 C24 -59.0(11) . . . . ?
C21 C22 C23 C24 54.7(12) . . . . ?
C21A N2A C20A K2 111.0(8) . . . . ?
C21A N2A C20A C15A -71.4(11) . . . . ?
C21A N2A C25A C24A 59.1(11) . . . . ?
C21A C22A C23A C24A -53.6(12) . . . . ?
C22 C23 C24 C25 -52.0(13) . . . . ?
C22A C23A C24A C25A 52.6(12) . . . . ?
C23 C24 C25 N2 54.4(13) . . . . ?
C23A C24A C25A N2A -55.6(12) . . . . ?
C25 N2 C20 K1 13.7(11) . . . . ?
C25 N2 C20 C15 -165.4(9) . . . . ?
C25 N2 C21 C22 61.1(10) . . . . ?
C25A N2A C20A K2 -11.0(10) . . . . ?
C25A N2A C20A C15A 166.6(8) . . . . ?
C25A N2A C21A C22A -61.2(11) . . . . ?
C26 C1 C2 C3 43.1(11) . . . . ?
C26 C1 C2 C7 -134.6(9) . . . . ?
C26 C1 C14 C15 75.9(11) . . . . ?
C26 C1 C14 C19 -111.9(10) . . . . ?
C26 C27 C28 C29 1.3(14) . . . . ?
C26 C27 C32 N3 162.5(9) . . . . ?
C26A C1A C2A C3A -42.9(12) . . . . ?
C26A C1A C2A C7A 135.7(8) . . . . ?
C26A C1A C14A C15A -75.7(11) . . . . ?
C26A C1A C14A C19A 111.1(10) . . . . ?
C26A C27A C28A C29A 3.8(15) . . . . ?
C26A C27A C32A N3A -160.9(9) . . . . ?
C27 C26 C31 C30 -0.4(14) . . . . ?
C27 C28 C29 C30 2.5(14) . . . . ?
C27A C26A C31A C30A -0.8(14) . . . . ?
C27A C28A C29A C30A -3.8(15) . . . . ?
C28 C27 C32 N3 -22.1(13) . . . . ?
C28 C29 C30 C31 -5.3(15) . . . . ?
C28A C27A C32A N3A 26.2(12) . . . . ?
C28A C29A C30A C31A 1.5(15) . . . . ?
C29 C30 C31 C26 4.3(15) . . . . ?
C29A C30A C31A C26A 0.8(15) . . . . ?
C31 C26 C27 C28 -2.3(14) . . . . ?
C31 C26 C27 C32 172.9(9) . . . . ?
C31A C26A C27A C28A -1.4(14) . . . . ?
C31A C26A C27A C32A -174.2(8) . . . . ?
C32 N3 C33 K1 -1.1(9) . . . . ?
C32 N3 C33 C34 -180.0(9) . . . . ?
C32 N3 C37 C36 179.5(9) . . . . ?
C32 C27 C28 C29 -174.2(9) . . . . ?
C32A N3A C33A C34A 179.4(9) . . . . ?
C32A N3A C37A K2 -0.8(9) . . . . ?
C32A N3A C37A C36A -177.8(8) . . . . ?
C32A C27A C28A C29A 176.8(9) . . . . ?
C33 N3 C32 C27 -74.9(11) . . . . ?
C33 N3 C37 C36 56.5(11) . . . . ?
C33 C34 C35 C36 -49.9(13) . . . . ?
C33A N3A C32A C27A -161.8(8) . . . . ?
C33A N3A C37A K2 -124.6(7) . . . . ?
C33A N3A C37A C36A 58.4(11) . . . . ?
C33A C34A C35A C36A -57.9(13) . . . . ?
C34 C35 C36 C37 51.7(14) . . . . ?
C34A C35A C36A C37A 57.9(12) . . . . ?
C35 C36 C37 N3 -55.6(13) . . . . ?
C35A C36A C37A K2 124.2(9) . . . . ?
C35A C36A C37A N3A -59.6(12) . . . . ?
C37 N3 C32 C27 161.8(8) . . . . ?
C37 N3 C33 K1 122.7(7) . . . . ?
C37 N3 C33 C34 -56.2(12) . . . . ?
C37A N3A C32A C27A 75.8(10) . . . . ?
C37A N3A C33A C34A -56.9(12) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S' C2S' C3S' C4S' 0.0 . . . . ?
C2S' C1S' C6S' C5S' 0.0 . . . . ?
C2S' C3S' C4S' C5S' 0.0 . . . . ?
C3S' C4S' C5S' C6S' 0.0 . . . . ?
C4S' C5S' C6S' C1S' 0.0 . . . . ?
C6S' C1S' C2S' C3S' 0.0 . . . . ?
C2SB C3SB C4SB C5SB 0.0 . . . . ?
C3SB C2SB C1SB K2 151.6(19) . . . . ?
C3SB C2SB C1SB O1SA -167(3) . . . . ?
C3SB C2SB C1SB C6SB 0.0 . . . . ?
C3SB C4SB C5SB C6SB 0.0 . . . . ?
C4SB C5SB C6SB C1SB 0.0 . . . . ?
C5SB C6SB C1SB K2 -129(3) . . . . ?
C5SB C6SB C1SB O1SA 167(4) . . . . ?
C5SB C6SB C1SB C2SB 0.0 . . . . ?
C1SB O1SA C7SA K2 124(2) . . . . ?
C1SB C2SB C3SB C4SB 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.208 -0.255 0.247 304.4 74.2 '1 heptane'
2 0.208 0.255 0.747 304.4 74.3 '1 heptane'
3 0.292 0.255 0.247 304.4 74.2 '1 heptane'
4 0.708 0.745 0.747 304.4 74.2 '1 heptane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(11)
2 0.39(11)

