#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:44:00 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134200
loop_
_publ_author_name
'Gray, Novan A. G.'
'Britten, James F.'
'Emslie, David J. H.'
_publ_section_title
;
 Potassium-telluroether interactions: structural characterisation and
 computational analysis.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3143
_journal_page_last               3146
_journal_paper_doi               10.1039/d4cc06539e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C59 H86 K N O3 Se2, C6 H14'
_chemical_formula_sum            'C65 H100 K N O3 Se2'
_chemical_formula_weight         1140.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.108(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.312(5)
_cell_length_b                   18.550(9)
_cell_length_c                   35.565(16)
_cell_measurement_reflns_used    8334
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.20
_cell_volume                     6119(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_reflns_av_R_equivalents  0.1788
_diffrn_reflns_av_unetI/netI     0.1472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            112942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.045
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8711.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.322
_refine_diff_density_min         -3.083
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         15183
_refine_ls_number_restraints     636
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.2331
_refine_ls_R_factor_gt           0.1717
_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)+(0.0595P)²+213.0341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3846
_refine_ls_wR_factor_ref         0.4110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9483
_reflns_number_total             15183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06539e3.cif
_cod_data_source_block           KSeNSeTrippTHF3
_cod_depositor_comments
'Adding full bibliography for 7134197--7134200.cif.'
_cod_database_code               7134200
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.938(3)
 0.062(3)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C22)
Uanis(C6) = Uanis(C8)
Uanis(C15) = Uanis(C16)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C30(H30), C39(H39), C24(H24), C27(H27), C42(H42), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C49(H49A,H49B), C48(H48A,H48B), C54(H54A,H54B), C53(H53A,
 H53B), C52(H52A,H52B), C55(H55A,H55B), C58(H58A,H58B), C50(H50A,H50B),
 C51(H51A,H51B), C62(H62A,H62B), C59(H59A,H59B), C57(H57A,H57B), C61(H61A,H61B),
  C63(H63A,H63B), C64(H64A,H64B)
5.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C5(H5), C11(H11), C9(H9), C22(H22), C3(H3), C20(H20), C35(H35)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C43(H43A,H43B,H43C), C41(H41A,
 H41B,H41C), C25(H25A,H25B,H25C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C),
 C46(H46A,H46B,H46C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C), C65(H65A,H65B,H65C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.66768(14) 0.37763(7) 0.77999(4) 0.0224(3) Uani 1 1 d . . . . .
Se1 Se 0.63110(15) 0.45673(7) 0.66360(4) 0.0243(3) Uani 1 1 d . . . . .
K1 K 0.5629(4) 0.28902(17) 0.69600(11) 0.0409(9) Uani 1 1 d . . . . .
N1 N 0.4429(12) 0.4175(6) 0.7214(3) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.3570(13) 0.4417(6) 0.6910(4) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.3770(14) 0.4020(7) 0.7526(4) 0.023(2) Uani 1 1 d . . . . .
C33 C 0.6709(14) 0.4820(7) 0.6126(4) 0.024(2) Uani 1 1 d . . . . .
O3 O 0.4575(15) 0.1724(6) 0.7279(5) 0.065(4) Uani 1 1 d . . . . .
C37 C 0.6970(14) 0.5704(7) 0.5663(4) 0.025(3) Uani 1 1 d . . . . .
H37 H 0.687377 0.619329 0.558564 0.030 Uiso 1 1 calc R U . . .
O1 O 0.3505(16) 0.2626(6) 0.6418(4) 0.062(4) Uani 1 1 d . . . . .
C8 C 0.2254(14) 0.4035(6) 0.7564(4) 0.0233(16) Uani 1 1 d . . . . .
C5 C 0.1314(15) 0.4755(6) 0.6568(4) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.029329 0.478869 0.655649 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2047(14) 0.4482(6) 0.6895(4) 0.0233(16) Uani 1 1 d . . . . .
C36 C 0.7419(16) 0.5216(7) 0.5396(4) 0.029(3) Uani 1 1 d . . . . .
C23 C 0.7749(13) 0.2625(7) 0.8305(4) 0.021(2) Uani 1 1 d . . . . .
C11 C 0.4065(14) 0.3627(6) 0.8194(4) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.469090 0.346982 0.840363 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2592(14) 0.3673(7) 0.8231(4) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.4239(14) 0.4647(6) 0.6593(4) 0.021(2) Uani 1 1 d . . . . .
C38 C 0.6659(16) 0.5552(7) 0.6019(4) 0.027(3) Uani 1 1 d . . . . .
C17 C 0.1959(16) 0.3518(8) 0.8586(4) 0.033(3) Uani 1 1 d . . . . .
H17A H 0.257695 0.317775 0.873631 0.050 Uiso 1 1 calc R U . . .
H17B H 0.099901 0.330679 0.853039 0.050 Uiso 1 1 calc R U . . .
H17C H 0.187803 0.396636 0.872860 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4645(14) 0.3804(7) 0.7860(4) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.7152(16) 0.1899(7) 0.6558(5) 0.069(4) Uani 1 1 d . . . . .
C18 C 0.7347(15) 0.3364(7) 0.8284(4) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.1728(15) 0.3874(6) 0.7906(4) 0.025(2) Uani 1 1 d . . . . .
H9 H 0.071601 0.390248 0.792102 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0154(16) 0.4837(8) 0.7323(5) 0.036(2) Uani 1 1 d . . . . .
H16A H -0.030104 0.468655 0.754837 0.054 Uiso 1 1 calc R U . . .
H16B H -0.058975 0.491044 0.711365 0.054 Uiso 1 1 calc R U . . .
H16C H 0.068131 0.528805 0.737525 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7124(18) 0.4283(8) 0.5867(4) 0.033(3) Uani 1 1 d . . . . .
C22 C 0.8327(15) 0.2345(7) 0.8655(4) 0.0272(19) Uani 1 1 d . . . . .
H22 H 0.857294 0.184878 0.867382 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1219(14) 0.4242(7) 0.7214(4) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.8542(13) 0.2774(7) 0.8971(4) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.3459(15) 0.4929(8) 0.6269(4) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.395482 0.507974 0.605985 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2016(14) 0.4987(7) 0.6253(4) 0.025(2) Uani 1 1 d . . . . .
C30 C 0.7541(18) 0.2122(7) 0.7967(4) 0.034(3) Uani 1 1 d . . . . .
H30 H 0.689512 0.236425 0.776583 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8121(15) 0.3487(7) 0.8943(4) 0.0272(19) Uani 1 1 d . . . . .
H20 H 0.822172 0.377912 0.916308 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0321(16) 0.3571(8) 0.7097(5) 0.036(2) Uani 1 1 d . . . . .
H15A H -0.020864 0.341280 0.730812 0.054 Uiso 1 1 calc R U . . .
H15B H 0.096177 0.318370 0.702713 0.054 Uiso 1 1 calc R U . . .
H15C H -0.036373 0.368920 0.688016 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7555(15) 0.3795(7) 0.8606(4) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.1100(15) 0.5291(7) 0.5909(4) 0.029(3) Uani 1 1 d . . . . .
H14A H 0.170514 0.559025 0.576001 0.043 Uiso 1 1 calc R U . . .
H14B H 0.031540 0.558372 0.599428 0.043 Uiso 1 1 calc R U . . .
H14C H 0.069343 0.489210 0.575283 0.043 Uiso 1 1 calc R U . . .
C39 C 0.7234(19) 0.3516(8) 0.5972(4) 0.038(3) Uani 1 1 d . . . . .
H39 H 0.679430 0.344499 0.621560 0.046 Uiso 1 1 calc R U . . .
C32 C 0.689(2) 0.1419(8) 0.8056(5) 0.046(4) Uani 1 1 d . . . . .
H32A H 0.721011 0.128077 0.831601 0.069 Uiso 1 1 calc R U . . .
H32B H 0.718661 0.104977 0.788195 0.069 Uiso 1 1 calc R U . . .
H32C H 0.583443 0.146164 0.802925 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7207(17) 0.4606(7) 0.8592(4) 0.035(3) Uani 1 1 d . . . . .
H24 H 0.653854 0.470611 0.836195 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9205(15) 0.2456(8) 0.9346(4) 0.028(3) Uani 1 1 d . . . . .
H27 H 0.957449 0.196440 0.929148 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5377(18) 0.6745(8) 0.6094(5) 0.040(4) Uani 1 1 d . . . . .
H47A H 0.581515 0.694152 0.587545 0.059 Uiso 1 1 calc R U . . .
H47B H 0.524427 0.713329 0.627483 0.059 Uiso 1 1 calc R U . . .
H47C H 0.443868 0.653234 0.601090 0.059 Uiso 1 1 calc R U . . .
C56 C 0.432(2) 0.0944(9) 0.7231(6) 0.050(4) Uani 1 1 d . . . . .
H56A H 0.519952 0.066673 0.731717 0.059 Uiso 1 1 calc R U . . .
H56B H 0.403735 0.082420 0.696374 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7406(15) 0.4506(7) 0.5518(4) 0.030(3) Uani 1 1 d . . . . .
H35 H 0.761442 0.414405 0.534221 0.036 Uiso 1 1 calc R U . . .
C42 C 0.7783(18) 0.5415(9) 0.5008(4) 0.038(3) Uani 1 1 d . . . . .
H42 H 0.817300 0.497211 0.489349 0.045 Uiso 1 1 calc R U . . .
C49 C 0.242(3) 0.2603(10) 0.5796(6) 0.064(6) Uani 1 1 d . . . . .
H49A H 0.151267 0.278895 0.566498 0.077 Uiso 1 1 calc R U . . .
H49B H 0.314480 0.255136 0.561002 0.077 Uiso 1 1 calc R U . . .
C43 C 0.8954(18) 0.6000(9) 0.5008(4) 0.040(4) Uani 1 1 d . . . . .
H43A H 0.861779 0.643948 0.512520 0.059 Uiso 1 1 calc R U . . .
H43B H 0.915249 0.610354 0.474737 0.059 Uiso 1 1 calc R U . . .
H43C H 0.983679 0.582894 0.515077 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6439(19) 0.3027(9) 0.5667(5) 0.047(4) Uani 1 1 d . . . . .
H41A H 0.688841 0.307723 0.542914 0.071 Uiso 1 1 calc R U . . .
H41B H 0.542381 0.317133 0.562776 0.071 Uiso 1 1 calc R U . . .
H41C H 0.650092 0.252364 0.575011 0.071 Uiso 1 1 calc R U . . .
C25 C 0.864(2) 0.5004(8) 0.8554(6) 0.050(4) Uani 1 1 d . . . . .
H25A H 0.930952 0.490472 0.877631 0.075 Uiso 1 1 calc R U . . .
H25B H 0.846072 0.552348 0.853443 0.075 Uiso 1 1 calc R U . . .
H25C H 0.906095 0.483534 0.832670 0.075 Uiso 1 1 calc R U . . .
C45 C 0.6365(17) 0.6165(7) 0.6284(4) 0.034(3) Uani 1 1 d . . . . .
H45 H 0.585908 0.595501 0.649472 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6438(19) 0.5632(11) 0.4764(5) 0.050(4) Uani 1 1 d . . . . .
H44A H 0.570016 0.525805 0.477604 0.075 Uiso 1 1 calc R U . . .
H44B H 0.667072 0.568828 0.450191 0.075 Uiso 1 1 calc R U . . .
H44C H 0.607389 0.608956 0.485467 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6482(19) 0.4839(9) 0.8937(5) 0.045(4) Uani 1 1 d . . . . .
H26A H 0.585795 0.445074 0.901387 0.068 Uiso 1 1 calc R U . . .
H26B H 0.590195 0.527181 0.887722 0.068 Uiso 1 1 calc R U . . .
H26C H 0.721881 0.494643 0.914400 0.068 Uiso 1 1 calc R U . . .
C46 C 0.779(2) 0.6487(9) 0.6457(5) 0.048(4) Uani 1 1 d . . . . .
H46A H 0.834602 0.611528 0.660297 0.072 Uiso 1 1 calc R U . . .
H46B H 0.759365 0.688818 0.662378 0.072 Uiso 1 1 calc R U . . .
H46C H 0.835459 0.666233 0.625523 0.072 Uiso 1 1 calc R U . . .
C29 C 0.8048(18) 0.2370(10) 0.9629(4) 0.044(4) Uani 1 1 d . . . . .
H29A H 0.849750 0.217599 0.986776 0.065 Uiso 1 1 calc R U . . .
H29B H 0.729488 0.203934 0.952503 0.065 Uiso 1 1 calc R U . . .
H29C H 0.761963 0.284136 0.967516 0.065 Uiso 1 1 calc R U . . .
C28 C 1.047(2) 0.2898(12) 0.9514(5) 0.058(6) Uani 1 1 d . . . . .
H28A H 1.011646 0.336289 0.960027 0.088 Uiso 1 1 calc R U . . .
H28B H 1.114374 0.297913 0.932315 0.088 Uiso 1 1 calc R U . . .
H28C H 1.095394 0.263831 0.972913 0.088 Uiso 1 1 calc R U . . .
C31 C 0.898(2) 0.2000(11) 0.7819(6) 0.058(5) Uani 1 1 d . . . . .
H31A H 0.903479 0.227721 0.758638 0.086 Uiso 1 1 calc R U . . .
H31B H 0.909850 0.148600 0.776649 0.086 Uiso 1 1 calc R U . . .
H31C H 0.974559 0.215746 0.800819 0.086 Uiso 1 1 calc R U . . .
C48 C 0.300(3) 0.3129(10) 0.6134(5) 0.064(6) Uani 1 1 d . . . . .
H48A H 0.378794 0.344214 0.606037 0.077 Uiso 1 1 calc R U . . .
H48B H 0.221467 0.343333 0.621815 0.077 Uiso 1 1 calc R U . . .
C54 C 0.813(3) 0.0883(12) 0.6842(7) 0.074(6) Uani 1 1 d . . . . .
H54A H 0.898618 0.056668 0.687019 0.089 Uiso 1 1 calc R U . . .
H54B H 0.769157 0.091155 0.708524 0.089 Uiso 1 1 calc R U . . .
C53 C 0.712(3) 0.0647(11) 0.6547(7) 0.071(6) Uani 1 1 d . . . . .
H53A H 0.644607 0.029370 0.664295 0.085 Uiso 1 1 calc R U . . .
H53B H 0.762134 0.041858 0.634397 0.085 Uiso 1 1 calc R U . . .
C52 C 0.634(2) 0.1303(10) 0.6405(8) 0.076(6) Uani 1 1 d . . . . .
H52A H 0.626489 0.131694 0.612584 0.091 Uiso 1 1 calc R U . . .
H52B H 0.535162 0.131090 0.648911 0.091 Uiso 1 1 calc R U . . .
C55 C 0.849(3) 0.1606(13) 0.6702(8) 0.078(6) Uani 1 1 d . . . . .
H55A H 0.893754 0.190751 0.690964 0.094 Uiso 1 1 calc R U . . .
H55B H 0.915345 0.156946 0.650136 0.094 Uiso 1 1 calc R U . . .
C58 C 0.233(3) 0.1444(12) 0.7456(8) 0.085(8) Uani 1 1 d . . . . .
H58A H 0.171712 0.147186 0.766967 0.102 Uiso 1 1 calc R U . . .
H58B H 0.170868 0.148599 0.721646 0.102 Uiso 1 1 calc R U . . .
C50 C 0.218(4) 0.1918(12) 0.5979(7) 0.104(10) Uani 1 1 d . . . . .
H50A H 0.286195 0.155040 0.589963 0.124 Uiso 1 1 calc R U . . .
H50B H 0.118513 0.174674 0.590902 0.124 Uiso 1 1 calc R U . . .
C40 C 0.877(2) 0.3269(10) 0.6019(6) 0.059(5) Uani 1 1 d . . . . .
H40A H 0.882480 0.280110 0.614813 0.088 Uiso 1 1 calc R U . . .
H40B H 0.935279 0.362224 0.616998 0.088 Uiso 1 1 calc R U . . .
H40C H 0.913782 0.322043 0.577074 0.088 Uiso 1 1 calc R U . . .
C51 C 0.241(3) 0.2036(13) 0.6402(7) 0.079(7) Uani 1 1 d . . . . .
H51A H 0.151508 0.219045 0.650859 0.095 Uiso 1 1 calc R U . . .
H51B H 0.279430 0.159858 0.653555 0.095 Uiso 1 1 calc R U . . .
C62 C 0.319(3) 0.063(2) 0.4908(10) 0.119(10) Uani 1 1 d . . . . .
H62A H 0.233832 0.086504 0.500008 0.142 Uiso 1 1 calc R U . . .
H62B H 0.380123 0.044080 0.512939 0.142 Uiso 1 1 calc R U . . .
C59 C 0.345(3) 0.2021(11) 0.7486(7) 0.079(6) Uani 1 1 d . . . . .
H59A H 0.307664 0.247644 0.737086 0.095 Uiso 1 1 calc R U . . .
H59B H 0.380834 0.211139 0.775261 0.095 Uiso 1 1 calc R U . . .
C57 C 0.314(3) 0.0782(11) 0.7469(8) 0.086(8) Uani 1 1 d . . . . .
H57A H 0.254320 0.037639 0.736346 0.103 Uiso 1 1 calc R U . . .
H57B H 0.352068 0.066340 0.773017 0.103 Uiso 1 1 calc R U . . .
C61 C 0.402(3) 0.1158(16) 0.4701(10) 0.108(9) Uani 1 1 d . . . . .
H61A H 0.340259 0.137657 0.449112 0.129 Uiso 1 1 calc R U . . .
H61B H 0.485054 0.091904 0.459519 0.129 Uiso 1 1 calc R U . . .
C63 C 0.269(3) -0.0028(16) 0.4628(8) 0.098(8) Uani 1 1 d . . . . .
H63A H 0.220129 0.016505 0.439079 0.117 Uiso 1 1 calc R U . . .
H63B H 0.354065 -0.030811 0.456560 0.117 Uiso 1 1 calc R U . . .
C60 C 0.457(4) 0.175(2) 0.4996(12) 0.158(18) Uani 1 1 d . . . . .
H60A H 0.534065 0.203376 0.489483 0.237 Uiso 1 1 calc R U . . .
H60B H 0.494877 0.151885 0.523197 0.237 Uiso 1 1 calc R U . . .
H60C H 0.377195 0.207032 0.504467 0.237 Uiso 1 1 calc R U . . .
C65 C 0.122(3) -0.1119(18) 0.4539(9) 0.114(10) Uani 1 1 d . . . . .
H65A H 0.045133 -0.094789 0.435412 0.171 Uiso 1 1 calc R U . . .
H65B H 0.086552 -0.152571 0.467999 0.171 Uiso 1 1 calc R U . . .
H65C H 0.204672 -0.127514 0.440668 0.171 Uiso 1 1 calc R U . . .
C64 C 0.169(4) -0.050(2) 0.4815(11) 0.133(12) Uani 1 1 d . . . . .
H64A H 0.083668 -0.022326 0.487872 0.159 Uiso 1 1 calc R U . . .
H64B H 0.217646 -0.070057 0.505114 0.159 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Se2 K1 84.6(4) . . ?
C12 Se2 C18 98.8(6) . . ?
C18 Se2 K1 128.5(4) . . ?
C33 Se1 K1 126.5(4) . . ?
C2 Se1 K1 83.2(4) . . ?
C2 Se1 C33 100.4(5) . . ?
Se2 K1 C13 48.1(2) . . ?
Se1 K1 Se2 79.14(8) . . ?
Se1 K1 C1 49.0(2) . . ?
Se1 K1 C13 76.2(2) . . ?
N1 K1 Se2 54.0(2) . . ?
N1 K1 Se1 54.9(2) . . ?
N1 K1 C1 22.7(3) . . ?
N1 K1 C13 21.7(3) . . ?
N1 K1 C59 87.2(5) . . ?
C1 K1 Se2 76.4(2) . . ?
C1 K1 C13 39.1(3) . . ?
O3 K1 Se2 96.0(4) . . ?
O3 K1 Se1 166.7(4) . . ?
O3 K1 N1 112.2(4) . . ?
O3 K1 C1 117.9(4) . . ?
O3 K1 C13 91.2(4) . . ?
O3 K1 O1 83.2(4) . . ?
O3 K1 O2 84.6(5) . . ?
O3 K1 C59 25.2(5) . . ?
O1 K1 Se2 146.9(3) . . ?
O1 K1 Se1 94.1(3) . . ?
O1 K1 N1 95.5(4) . . ?
O1 K1 C1 74.9(3) . . ?
O1 K1 C13 98.8(4) . . ?
O1 K1 O2 83.6(5) . . ?
O1 K1 C59 82.4(6) . . ?
O2 K1 Se2 129.5(4) . . ?
O2 K1 Se1 108.1(3) . . ?
O2 K1 N1 162.9(4) . . ?
O2 K1 C1 145.9(4) . . ?
O2 K1 C13 175.0(4) . . ?
O2 K1 C59 109.5(5) . . ?
C59 K1 Se2 83.3(4) . . ?
C59 K1 Se1 141.5(4) . . ?
C59 K1 C1 93.7(5) . . ?
C59 K1 C13 66.6(4) . . ?
C1 N1 K1 104.3(8) . . ?
C13 N1 K1 107.8(8) . . ?
C13 N1 C1 116.5(11) . . ?
N1 C1 K1 53.0(6) . . ?
N1 C1 C6 125.0(12) . . ?
N1 C1 C2 117.8(11) . . ?
C6 C1 K1 128.8(8) . . ?
C2 C1 K1 90.4(7) . . ?
C2 C1 C6 117.1(11) . . ?
N1 C13 K1 50.5(6) . . ?
N1 C13 C8 126.7(12) . . ?
N1 C13 C12 118.5(12) . . ?
C8 C13 K1 127.7(8) . . ?
C8 C13 C12 114.9(12) . . ?
C12 C13 K1 92.1(8) . . ?
C38 C33 Se1 118.7(10) . . ?
C38 C33 C34 119.9(12) . . ?
C34 C33 Se1 121.3(10) . . ?
C56 O3 K1 144.0(13) . . ?
C59 O3 K1 102.6(11) . . ?
C59 O3 C56 108.5(14) . . ?
C36 C37 H37 116.5 . . ?
C38 C37 H37 116.5 . . ?
C38 C37 C36 126.9(13) . . ?
C48 O1 K1 124.5(11) . . ?
C48 O1 C51 105.8(16) . . ?
C51 O1 K1 128.1(11) . . ?
C13 C8 C7 118.6(12) . . ?
C9 C8 C13 120.4(12) . . ?
C9 C8 C7 121.0(12) . . ?
C6 C5 H5 118.4 . . ?
C6 C5 C4 123.1(13) . . ?
C4 C5 H5 118.4 . . ?
C1 C6 C7 121.6(12) . . ?
C5 C6 C1 118.6(12) . . ?
C5 C6 C7 119.7(12) . . ?
C37 C36 C42 124.8(13) . . ?
C35 C36 C37 112.9(13) . . ?
C35 C36 C42 122.2(13) . . ?
C18 C23 C30 122.4(12) . . ?
C22 C23 C18 118.6(12) . . ?
C22 C23 C30 119.0(11) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 121.9(13) . . ?
C11 C10 C17 123.0(13) . . ?
C11 C10 C9 115.9(12) . . ?
C9 C10 C17 121.2(13) . . ?
C1 C2 Se1 115.2(9) . . ?
C1 C2 C3 122.6(12) . . ?
C3 C2 Se1 122.2(10) . . ?
C33 C38 C45 123.9(12) . . ?
C37 C38 C33 116.7(12) . . ?
C37 C38 C45 119.4(12) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C12 Se2 113.9(9) . . ?
C11 C12 Se2 123.5(10) . . ?
C11 C12 C13 122.6(12) . . ?
C52 O2 K1 115.5(13) . . ?
C55 O2 K1 122.7(15) . . ?
C55 O2 C52 105.2(16) . . ?
C23 C18 Se2 119.3(10) . . ?
C19 C18 Se2 120.8(10) . . ?
C19 C18 C23 119.6(12) . . ?
C8 C9 C10 124.2(13) . . ?
C8 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
C33 C34 C39 121.6(13) . . ?
C35 C34 C33 117.6(13) . . ?
C35 C34 C39 120.8(13) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.7(12) . . ?
C21 C22 H22 119.2 . . ?
C8 C7 C16 109.9(12) . . ?
C6 C7 C8 110.9(11) . . ?
C6 C7 C16 111.1(11) . . ?
C6 C7 C15 109.9(12) . . ?
C15 C7 C8 107.6(11) . . ?
C15 C7 C16 107.3(11) . . ?
C22 C21 C20 118.3(12) . . ?
C22 C21 C27 120.3(12) . . ?
C20 C21 C27 121.4(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(13) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C14 118.7(12) . . ?
C3 C4 C5 118.3(13) . . ?
C3 C4 C14 123.0(13) . . ?
C23 C30 H30 108.4 . . ?
C32 C30 C23 113.3(12) . . ?
C32 C30 H30 108.4 . . ?
C32 C30 C31 109.8(14) . . ?
C31 C30 C23 108.3(13) . . ?
C31 C30 H30 108.4 . . ?
C21 C20 H20 118.6 . . ?
C21 C20 C19 122.8(13) . . ?
C19 C20 H20 118.6 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C19 C24 121.4(12) . . ?
C20 C19 C18 119.0(12) . . ?
C20 C19 C24 119.5(13) . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C39 H39 108.8 . . ?
C34 C39 C41 111.7(13) . . ?
C34 C39 C40 111.7(15) . . ?
C41 C39 H39 108.8 . . ?
C40 C39 H39 108.8 . . ?
C40 C39 C41 106.9(14) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C24 H24 108.7 . . ?
C19 C24 C25 106.8(12) . . ?
C25 C24 H24 108.7 . . ?
C26 C24 C19 111.1(13) . . ?
C26 C24 H24 108.7 . . ?
C26 C24 C25 112.7(14) . . ?
C21 C27 H27 107.6 . . ?
C21 C27 C29 110.8(12) . . ?
C29 C27 H27 107.6 . . ?
C28 C27 C21 112.0(12) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 111.0(14) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
O3 C56 H56A 110.8 . . ?
O3 C56 H56B 110.8 . . ?
O3 C56 C57 104.7(15) . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 H56A 110.8 . . ?
C57 C56 H56B 110.8 . . ?
C36 C35 H35 117.1 . . ?
C34 C35 C36 125.8(13) . . ?
C34 C35 H35 117.1 . . ?
C36 C42 H42 107.2 . . ?
C36 C42 C43 113.2(13) . . ?
C36 C42 C44 110.6(14) . . ?
C43 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
C44 C42 C43 111.2(14) . . ?
H49A C49 H49B 108.9 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C50 C49 C48 104.5(17) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C45 C47 112.9(13) . . ?
C38 C45 H45 107.4 . . ?
C38 C45 C46 110.0(13) . . ?
C47 C45 H45 107.4 . . ?
C47 C45 C46 111.6(13) . . ?
C46 C45 H45 107.4 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C48 C49 101.6(14) . . ?
O1 C48 H48A 111.5 . . ?
O1 C48 H48B 111.5 . . ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
H54A C54 H54B 109.4 . . ?
C53 C54 H54A 111.6 . . ?
C53 C54 H54B 111.6 . . ?
C53 C54 C55 101(2) . . ?
C55 C54 H54A 111.6 . . ?
C55 C54 H54B 111.6 . . ?
C54 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C54 C53 C52 105.8(19) . . ?
H53A C53 H53B 108.7 . . ?
C52 C53 H53A 110.6 . . ?
C52 C53 H53B 110.6 . . ?
O2 C52 C53 106.1(19) . . ?
O2 C52 H52A 110.5 . . ?
O2 C52 H52B 110.5 . . ?
C53 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
O2 C55 C54 104.7(19) . . ?
O2 C55 H55A 110.8 . . ?
O2 C55 H55B 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
H58A C58 H58B 108.9 . . ?
C59 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
C57 C58 C59 104(2) . . ?
C49 C50 H50A 110.2 . . ?
C49 C50 H50B 110.2 . . ?
C49 C50 C51 107.7(19) . . ?
H50A C50 H50B 108.5 . . ?
C51 C50 H50A 110.2 . . ?
C51 C50 H50B 110.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C51 C50 100.4(19) . . ?
O1 C51 H51A 111.7 . . ?
O1 C51 H51B 111.7 . . ?
C50 C51 H51A 111.7 . . ?
C50 C51 H51B 111.7 . . ?
H51A C51 H51B 109.5 . . ?
H62A C62 H62B 108.3 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
C61 C62 C63 109(3) . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
K1 C59 H59A 64.0 . . ?
K1 C59 H59B 106.9 . . ?
O3 C59 K1 52.1(9) . . ?
O3 C59 C58 103.1(16) . . ?
O3 C59 H59A 111.2 . . ?
O3 C59 H59B 111.2 . . ?
C58 C59 K1 140.5(17) . . ?
C58 C59 H59A 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C58 C57 C56 103.0(18) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C62 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
C62 C61 C60 106(3) . . ?
H61A C61 H61B 108.6 . . ?
C60 C61 H61A 110.4 . . ?
C60 C61 H61B 110.4 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 C62 109(3) . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
C63 C64 C65 108(3) . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
C65 C64 H64A 110.1 . . ?
C65 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
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
Se2 K1 3.472(4) . ?
Se2 C12 1.924(13) . ?
Se2 C18 1.937(13) . ?
Se1 K1 3.397(4) . ?
Se1 C33 1.941(13) . ?
Se1 C2 1.928(13) . ?
K1 N1 2.815(11) . ?
K1 C1 3.416(12) . ?
K1 C13 3.474(14) . ?
K1 O3 2.669(13) . ?
K1 O1 2.681(13) . ?
K1 O2 2.791(14) . ?
K1 C59 3.30(3) . ?
N1 C1 1.360(16) . ?
N1 C13 1.348(17) . ?
C1 C6 1.420(18) . ?
C1 C2 1.403(18) . ?
C13 C8 1.430(18) . ?
C13 C12 1.436(18) . ?
C33 C38 1.411(17) . ?
C33 C34 1.433(19) . ?
O3 C56 1.47(2) . ?
O3 C59 1.44(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.402(18) . ?
C37 C38 1.353(19) . ?
O1 C48 1.42(2) . ?
O1 C51 1.49(2) . ?
C8 C9 1.384(19) . ?
C8 C7 1.551(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(18) . ?
C5 C4 1.414(19) . ?
C6 C7 1.497(19) . ?
C36 C35 1.388(19) . ?
C36 C42 1.49(2) . ?
C23 C18 1.422(17) . ?
C23 C22 1.411(19) . ?
C23 C30 1.521(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(18) . ?
C11 C12 1.386(18) . ?
C10 C17 1.47(2) . ?
C10 C9 1.400(19) . ?
C2 C3 1.408(17) . ?
C38 C45 1.516(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O2 C52 1.42(2) . ?
O2 C55 1.41(3) . ?
C18 C19 1.394(19) . ?
C9 H9 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C7 1.556(19) . ?
C34 C39 1.47(2) . ?
C34 C35 1.35(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(19) . ?
C7 C15 1.54(2) . ?
C21 C20 1.381(17) . ?
C21 C27 1.534(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.344(19) . ?
C4 C14 1.536(18) . ?
C30 H30 1.0000 . ?
C30 C32 1.49(2) . ?
C30 C31 1.50(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C24 1.539(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C41 1.55(2) . ?
C39 C40 1.50(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.54(2) . ?
C24 C26 1.52(2) . ?
C27 H27 1.0000 . ?
C27 C29 1.55(2) . ?
C27 C28 1.51(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.53(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.48(3) . ?
C35 H35 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.54(2) . ?
C42 C44 1.51(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.60(3) . ?
C49 C50 1.46(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.54(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.41(3) . ?
C54 C55 1.48(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.48(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.49(3) . ?
C58 C57 1.44(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.52(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.49(4) . ?
C62 C63 1.62(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.57(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.48(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C64 1.55(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se2 C18 C19 C20 -176.1(10) . . . . ?
Se2 C18 C19 C24 2.4(19) . . . . ?
Se1 C33 C38 C37 178.8(10) . . . . ?
Se1 C33 C38 C45 2.3(19) . . . . ?
Se1 C33 C34 C39 1(2) . . . . ?
Se1 C33 C34 C35 -178.9(11) . . . . ?
Se1 C2 C3 C4 -178.9(10) . . . . ?
K1 N1 C1 C6 115.5(11) . . . . ?
K1 N1 C1 C2 -67.2(11) . . . . ?
K1 N1 C13 C8 -112.0(12) . . . . ?
K1 N1 C13 C12 66.8(12) . . . . ?
K1 C1 C6 C5 -113.9(11) . . . . ?
K1 C1 C6 C7 64.0(16) . . . . ?
K1 C1 C2 Se1 -46.4(7) . . . . ?
K1 C1 C2 C3 134.7(11) . . . . ?
K1 C13 C8 C9 116.5(12) . . . . ?
K1 C13 C8 C7 -64.2(14) . . . . ?
K1 C13 C12 Se2 45.4(8) . . . . ?
K1 C13 C12 C11 -134.2(11) . . . . ?
K1 O3 C56 C57 -156.9(18) . . . . ?
K1 O3 C59 C58 145.4(17) . . . . ?
K1 O1 C48 C49 152.1(14) . . . . ?
K1 O1 C51 C50 -148.5(16) . . . . ?
K1 O2 C52 C53 -125.5(16) . . . . ?
K1 O2 C55 C54 100(2) . . . . ?
N1 C1 C6 C5 178.4(12) . . . . ?
N1 C1 C6 C7 -3.7(19) . . . . ?
N1 C1 C2 Se1 1.0(15) . . . . ?
N1 C1 C2 C3 -177.9(12) . . . . ?
N1 C13 C8 C9 -178.8(12) . . . . ?
N1 C13 C8 C7 0.5(19) . . . . ?
N1 C13 C12 Se2 0.2(15) . . . . ?
N1 C13 C12 C11 -179.4(12) . . . . ?
C1 N1 C13 K1 116.8(12) . . . . ?
C1 N1 C13 C8 4.8(19) . . . . ?
C1 N1 C13 C12 -176.4(11) . . . . ?
C1 C6 C7 C8 8.2(17) . . . . ?
C1 C6 C7 C16 130.8(13) . . . . ?
C1 C6 C7 C15 -110.6(13) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C13 N1 C1 K1 -118.7(12) . . . . ?
C13 N1 C1 C6 -3.2(18) . . . . ?
C13 N1 C1 C2 174.1(11) . . . . ?
C13 C8 C9 C10 -1.6(19) . . . . ?
C13 C8 C7 C6 -6.7(16) . . . . ?
C13 C8 C7 C16 -130.0(13) . . . . ?
C13 C8 C7 C15 113.5(13) . . . . ?
C33 C38 C45 C47 -139.6(14) . . . . ?
C33 C38 C45 C46 95.0(17) . . . . ?
C33 C34 C39 C41 131.4(16) . . . . ?
C33 C34 C39 C40 -108.9(18) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
O3 C56 C57 C58 30(3) . . . . ?
C37 C36 C35 C34 -6(2) . . . . ?
C37 C36 C42 C43 56(2) . . . . ?
C37 C36 C42 C44 -70(2) . . . . ?
C37 C38 C45 C47 44.0(19) . . . . ?
C37 C38 C45 C46 -81.4(17) . . . . ?
C8 C13 C12 Se2 179.2(9) . . . . ?
C8 C13 C12 C11 -0.4(18) . . . . ?
C5 C6 C7 C8 -173.9(11) . . . . ?
C5 C6 C7 C16 -51.3(17) . . . . ?
C5 C6 C7 C15 67.3(15) . . . . ?
C6 C1 C2 Se1 178.5(9) . . . . ?
C6 C1 C2 C3 -0.4(18) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C6 C5 C4 C14 -179.1(12) . . . . ?
C36 C37 C38 C33 -4(2) . . . . ?
C36 C37 C38 C45 172.6(14) . . . . ?
C23 C18 C19 C20 -2(2) . . . . ?
C23 C18 C19 C24 176.9(13) . . . . ?
C23 C22 C21 C20 3(2) . . . . ?
C23 C22 C21 C27 -178.6(12) . . . . ?
C11 C10 C9 C8 -1.1(19) . . . . ?
C10 C11 C12 Se2 178.1(10) . . . . ?
C10 C11 C12 C13 -2.4(19) . . . . ?
C2 C1 C6 C5 1.0(17) . . . . ?
C2 C1 C6 C7 178.9(12) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C14 179.8(12) . . . . ?
C38 C33 C34 C39 178.0(15) . . . . ?
C38 C33 C34 C35 -2(2) . . . . ?
C38 C37 C36 C35 6(2) . . . . ?
C38 C37 C36 C42 -178.5(15) . . . . ?
C17 C10 C9 C8 179.3(12) . . . . ?
C12 C13 C8 C9 2.3(17) . . . . ?
C12 C13 C8 C7 -178.3(11) . . . . ?
C12 C11 C10 C17 -177.4(12) . . . . ?
C12 C11 C10 C9 3.0(18) . . . . ?
C18 C23 C22 C21 -2(2) . . . . ?
C18 C23 C30 C32 -133.6(15) . . . . ?
C18 C23 C30 C31 104.3(16) . . . . ?
C18 C19 C24 C25 -97.7(16) . . . . ?
C18 C19 C24 C26 138.9(15) . . . . ?
C9 C8 C7 C6 172.6(11) . . . . ?
C9 C8 C7 C16 49.4(16) . . . . ?
C9 C8 C7 C15 -67.2(15) . . . . ?
C34 C33 C38 C37 2(2) . . . . ?
C34 C33 C38 C45 -174.3(14) . . . . ?
C22 C23 C18 Se2 175.8(10) . . . . ?
C22 C23 C18 C19 1.2(19) . . . . ?
C22 C23 C30 C32 44.7(19) . . . . ?
C22 C23 C30 C31 -77.4(17) . . . . ?
C22 C21 C20 C19 -3(2) . . . . ?
C22 C21 C27 C29 -106.8(15) . . . . ?
C22 C21 C27 C28 128.7(16) . . . . ?
C7 C8 C9 C10 179.0(12) . . . . ?
C21 C20 C19 C18 3(2) . . . . ?
C21 C20 C19 C24 -175.9(13) . . . . ?
C4 C5 C6 C1 -1.4(19) . . . . ?
C4 C5 C6 C7 -179.3(12) . . . . ?
C30 C23 C18 Se2 -5.9(18) . . . . ?
C30 C23 C18 C19 179.5(13) . . . . ?
C30 C23 C22 C21 179.9(13) . . . . ?
C20 C21 C27 C29 71.8(17) . . . . ?
C20 C21 C27 C28 -52.7(19) . . . . ?
C20 C19 C24 C25 80.7(17) . . . . ?
C20 C19 C24 C26 -42.6(19) . . . . ?
C39 C34 C35 C36 -176.0(16) . . . . ?
C27 C21 C20 C19 178.1(13) . . . . ?
C56 O3 C59 K1 -161.7(17) . . . . ?
C56 O3 C59 C58 -16(3) . . . . ?
C35 C36 C42 C43 -128.7(16) . . . . ?
C35 C36 C42 C44 105.8(18) . . . . ?
C35 C34 C39 C41 -48(2) . . . . ?
C35 C34 C39 C40 71(2) . . . . ?
C42 C36 C35 C34 178.3(15) . . . . ?
C49 C50 C51 O1 -30(3) . . . . ?
C48 O1 C51 C50 45(2) . . . . ?
C48 C49 C50 C51 6(3) . . . . ?
C54 C53 C52 O2 14(3) . . . . ?
C53 C54 C55 O2 42(3) . . . . ?
C52 O2 C55 C54 -34(3) . . . . ?
C55 O2 C52 C53 13(3) . . . . ?
C55 C54 C53 C52 -33(3) . . . . ?
C50 C49 C48 O1 21(3) . . . . ?
C51 O1 C48 C49 -41(2) . . . . ?
C62 C63 C64 C65 180(3) . . . . ?
C59 O3 C56 C57 -8(2) . . . . ?
C59 C58 C57 C56 -41(3) . . . . ?
C57 C58 C59 K1 80(3) . . . . ?
C57 C58 C59 O3 36(3) . . . . ?
C61 C62 C63 C64 -172(3) . . . . ?
C63 C62 C61 C60 -176(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.938(3)
2 0.062(3)
