#------------------------------------------------------------------------------
#$Date: 2025-09-04 12:50:03 +0300 (Thu, 04 Sep 2025) $
#$Revision: 302004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/56/1575602.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_1575602
loop_
_publ_author_name
'Karnbrock, Simon B. H.'
'Köster, Jan F'
'Becker, Isabelle'
'Golz, Christopher'
'Meyer, Franc'
'Gimferrer, Martí'
'Alcarazo, Manuel'
_publ_section_title
;
 Bis(amidophenolate)-supported pnictoranides: Lewis acid-induced
 electromerism in a bismuth complex.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14178
_journal_page_last               14185
_journal_paper_doi               10.1039/d5sc03374h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C34 H44 N2 O2 Sb, C18 H36 K N2 O6'
_chemical_formula_sum            'C60.75 H90 K N4 O8 Sb'
_chemical_formula_weight         1165.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-31
_audit_creation_method
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.153(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5035(10)
_cell_length_b                   19.1189(12)
_cell_length_c                   34.1547(18)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.559
_cell_measurement_theta_min      2.313
_cell_volume                     12733.2(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            146960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.625
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.4614
_exptl_absorpt_correction_T_min  0.4025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1597 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8723.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       needle
_exptl_crystal_F_000             4932
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Crystallized at -20 degree celsius from mixed toluene and dichloromethane solution by layering it with diethylether'
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         17874
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²+20.4756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15921
_reflns_number_total             17874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03374h3.cif
_cod_data_source_block           mo_1757_sk_0m
_cod_database_code               1575602
_shelx_shelxl_version_number     2018/3
_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
 C9B-C8B
 2.48 with sigma of 0.02
 C10B-C8B
 2.48 with sigma of 0.02
 C9B-C10B
 2.48 with sigma of 0.02
 C7-C8A \\sim C7-C8B
 with sigma of 0.02
 C7-C9A \\sim C7-C9B
 with sigma of 0.02
 C7-C10A \\sim C7-C10B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C7, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24)
5.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.949
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sb1 Sb 0.77689(2) 0.49325(2) 0.66438(2) 0.02073(3) Uani 1 1 d . . . . .
O1 O 0.72817(6) 0.51567(6) 0.71558(3) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.68218(6) 0.47461(6) 0.63949(3) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.82421(7) 0.58841(7) 0.68349(4) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.77796(7) 0.55543(8) 0.61356(4) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.75240(8) 0.57074(8) 0.73694(5) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.72744(9) 0.58604(9) 0.77406(5) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.75260(10) 0.64655(10) 0.79279(5) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.736390 0.657455 0.818119 0.036 Uiso 1 1 calc R U . . .
C4 C 0.79978(10) 0.69097(9) 0.77617(5) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.82524(9) 0.67332(9) 0.73937(5) 0.0272(3) Uani 1 1 d . . . . .
H5 H 0.857947 0.703013 0.727557 0.033 Uiso 1 1 calc R U . . .
C6 C 0.80353(8) 0.61306(8) 0.71978(5) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.82455(12) 0.75879(10) 0.79644(6) 0.0377(4) Uani 1 1 d D . . . .
C8A C 0.80587(14) 0.82162(11) 0.77034(8) 0.0439(6) Uani 0.909(3) 1 d D . P A 1
H8AA H 0.827012 0.816023 0.744743 0.066 Uiso 0.909(3) 1 calc R U P A 1
H8AB H 0.822731 0.864709 0.782729 0.066 Uiso 0.909(3) 1 calc R U P A 1
H8AC H 0.755927 0.824223 0.766889 0.066 Uiso 0.909(3) 1 calc R U P A 1
C8B C 0.8850(10) 0.7985(10) 0.7691(6) 0.042(4) Uani 0.091(3) 1 d D . P A 2
H8BA H 0.866181 0.807474 0.742713 0.063 Uiso 0.091(3) 1 calc R U P A 2
H8BB H 0.925194 0.767984 0.767300 0.063 Uiso 0.091(3) 1 calc R U P A 2
H8BC H 0.898422 0.842834 0.781356 0.063 Uiso 0.091(3) 1 calc R U P A 2
C9A C 0.78819(16) 0.77069(14) 0.83588(8) 0.0510(7) Uani 0.909(3) 1 d D . P A 1
H9AA H 0.738397 0.770448 0.831427 0.076 Uiso 0.909(3) 1 calc R U P A 1
H9AB H 0.802293 0.815895 0.846909 0.076 Uiso 0.909(3) 1 calc R U P A 1
H9AC H 0.800922 0.733232 0.854217 0.076 Uiso 0.909(3) 1 calc R U P A 1
C9B C 0.7735(8) 0.8126(8) 0.8019(6) 0.037(4) Uani 0.091(3) 1 d D . P A 2
H9BA H 0.751815 0.824152 0.776568 0.055 Uiso 0.091(3) 1 calc R U P A 2
H9BB H 0.795552 0.854484 0.812899 0.055 Uiso 0.091(3) 1 calc R U P A 2
H9BC H 0.738668 0.795693 0.819837 0.055 Uiso 0.091(3) 1 calc R U P A 2
C10A C 0.90081(14) 0.75613(13) 0.80403(10) 0.0523(8) Uani 0.909(3) 1 d D . P A 1
H10A H 0.911364 0.719549 0.823324 0.078 Uiso 0.909(3) 1 calc R U P A 1
H10B H 0.916609 0.801434 0.814142 0.078 Uiso 0.909(3) 1 calc R U P A 1
H10C H 0.924098 0.745662 0.779551 0.078 Uiso 0.909(3) 1 calc R U P A 1
C10B C 0.8681(12) 0.7411(10) 0.8324(5) 0.046(5) Uani 0.091(3) 1 d D . P A 2
H10D H 0.894628 0.782281 0.840575 0.069 Uiso 0.091(3) 1 calc R U P A 2
H10E H 0.899467 0.702768 0.826254 0.069 Uiso 0.091(3) 1 calc R U P A 2
H10F H 0.838263 0.726678 0.853752 0.069 Uiso 0.091(3) 1 calc R U P A 2
C11 C 0.67396(10) 0.53886(11) 0.79309(5) 0.0327(4) Uani 1 1 d . . . . .
C12 C 0.70248(11) 0.46487(11) 0.79738(6) 0.0394(5) Uani 1 1 d . . . . .
H12A H 0.714436 0.446805 0.771546 0.059 Uiso 1 1 calc R U . . .
H12B H 0.667780 0.434571 0.808944 0.059 Uiso 1 1 calc R U . . .
H12C H 0.743530 0.465728 0.814393 0.059 Uiso 1 1 calc R U . . .
C13 C 0.60698(11) 0.53798(14) 0.76846(6) 0.0439(5) Uani 1 1 d . . . . .
H13A H 0.586775 0.584916 0.768104 0.066 Uiso 1 1 calc R U . . .
H13B H 0.574664 0.504951 0.779962 0.066 Uiso 1 1 calc R U . . .
H13C H 0.616864 0.523525 0.741629 0.066 Uiso 1 1 calc R U . . .
C14 C 0.65641(12) 0.56376(15) 0.83465(6) 0.0487(6) Uani 1 1 d . . . . .
H14A H 0.698587 0.567117 0.850623 0.073 Uiso 1 1 calc R U . . .
H14B H 0.625126 0.530226 0.846613 0.073 Uiso 1 1 calc R U . . .
H14C H 0.634368 0.609771 0.833119 0.073 Uiso 1 1 calc R U . . .
C15 C 0.85291(8) 0.62697(9) 0.65320(5) 0.0245(3) Uani 1 1 d . . . . .
C16 C 0.82789(8) 0.60816(9) 0.61488(5) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.85547(9) 0.64025(11) 0.58208(6) 0.0325(4) Uani 1 1 d . . . . .
H17 H 0.840745 0.626304 0.556568 0.039 Uiso 1 1 calc R U . . .
C18 C 0.90476(10) 0.69292(11) 0.58664(6) 0.0365(5) Uani 1 1 d . . . . .
H18 H 0.922309 0.715693 0.564242 0.044 Uiso 1 1 calc R U . . .
C19 C 0.92790(9) 0.71187(10) 0.62342(6) 0.0356(4) Uani 1 1 d . . . . .
H19 H 0.961235 0.747846 0.626242 0.043 Uiso 1 1 calc R U . . .
C20 C 0.90294(9) 0.67883(9) 0.65664(6) 0.0295(4) Uani 1 1 d . . . . .
H20 H 0.920165 0.691767 0.681826 0.035 Uiso 1 1 calc R U . . .
C21 C 0.71392(9) 0.56236(9) 0.59455(5) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.69653(9) 0.60986(10) 0.56531(5) 0.0268(3) Uani 1 1 d . . . . .
H22 H 0.730586 0.640292 0.555439 0.032 Uiso 1 1 calc R U . . .
C23 C 0.62932(9) 0.61349(10) 0.55016(5) 0.0264(3) Uani 1 1 d . . . . .
C24 C 0.58123(9) 0.56742(9) 0.56426(5) 0.0260(3) Uani 1 1 d . . . . .
H24 H 0.536026 0.568923 0.553396 0.031 Uiso 1 1 calc R U . . .
C25 C 0.59598(9) 0.51833(9) 0.59394(5) 0.0250(3) Uani 1 1 d . . . . .
C26 C 0.66299(9) 0.51746(9) 0.60946(5) 0.0238(3) Uani 1 1 d . . . . .
C27 C 0.54238(9) 0.46546(10) 0.60777(5) 0.0286(4) Uani 1 1 d . . . . .
C28 C 0.53178(10) 0.47203(12) 0.65220(6) 0.0349(4) Uani 1 1 d . . . . .
H28A H 0.498640 0.436801 0.660557 0.052 Uiso 1 1 calc R U . . .
H28B H 0.514359 0.518827 0.658167 0.052 Uiso 1 1 calc R U . . .
H28C H 0.575604 0.464635 0.666124 0.052 Uiso 1 1 calc R U . . .
C29 C 0.47239(10) 0.47628(11) 0.58736(6) 0.0352(4) Uani 1 1 d . . . . .
H29A H 0.440314 0.440411 0.596194 0.053 Uiso 1 1 calc R U . . .
H29B H 0.477486 0.472637 0.558943 0.053 Uiso 1 1 calc R U . . .
H29C H 0.454664 0.522708 0.593896 0.053 Uiso 1 1 calc R U . . .
C30 C 0.56707(11) 0.39140(10) 0.59790(6) 0.0372(4) Uani 1 1 d . . . . .
H30A H 0.612345 0.383484 0.610067 0.056 Uiso 1 1 calc R U . . .
H30B H 0.570129 0.386403 0.569434 0.056 Uiso 1 1 calc R U . . .
H30C H 0.534510 0.357041 0.607906 0.056 Uiso 1 1 calc R U . . .
C31 C 0.61282(9) 0.66729(10) 0.51786(5) 0.0288(4) Uani 1 1 d . . . . .
C32 C 0.53585(10) 0.66849(12) 0.50681(6) 0.0359(4) Uani 1 1 d . . . . .
H32A H 0.527608 0.702718 0.485882 0.054 Uiso 1 1 calc R U . . .
H32B H 0.509420 0.681521 0.529795 0.054 Uiso 1 1 calc R U . . .
H32C H 0.521572 0.622000 0.497729 0.054 Uiso 1 1 calc R U . . .
C33 C 0.63336(12) 0.74050(11) 0.53107(6) 0.0401(5) Uani 1 1 d . . . . .
H33A H 0.623142 0.773915 0.509990 0.060 Uiso 1 1 calc R U . . .
H33B H 0.682589 0.741458 0.537384 0.060 Uiso 1 1 calc R U . . .
H33C H 0.607574 0.753268 0.554341 0.060 Uiso 1 1 calc R U . . .
C34 C 0.65213(11) 0.64720(13) 0.48095(6) 0.0418(5) Uani 1 1 d . . . . .
H34A H 0.638364 0.600200 0.472473 0.063 Uiso 1 1 calc R U . . .
H34B H 0.701514 0.647787 0.486838 0.063 Uiso 1 1 calc R U . . .
H34C H 0.641571 0.680812 0.460024 0.063 Uiso 1 1 calc R U . . .
K1 K 0.58901(2) 0.87363(2) 0.65819(2) 0.02336(7) Uani 1 1 d . . . . .
O3 O 0.61422(7) 0.83667(6) 0.73723(3) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.56709(6) 0.97116(6) 0.71893(3) 0.0252(2) Uani 1 1 d . . . . .
O5 O 0.69908(7) 0.80822(8) 0.62448(4) 0.0363(3) Uani 1 1 d . . . . .
O6 O 0.68549(7) 0.95261(8) 0.61401(4) 0.0336(3) Uani 1 1 d . . . . .
O7 O 0.48673(7) 0.76767(7) 0.64066(4) 0.0357(3) Uani 1 1 d . . . . .
O8 O 0.47307(6) 0.90383(7) 0.60934(4) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.61578(10) 0.72503(8) 0.67915(5) 0.0362(4) Uani 1 1 d . . . . .
N4 N 0.56001(8) 1.02236(8) 0.63680(4) 0.0262(3) Uani 1 1 d . . . . .
C35 C 0.64475(13) 0.72067(11) 0.71934(6) 0.0409(5) Uani 1 1 d . . . . .
H35A H 0.693575 0.734760 0.718899 0.049 Uiso 1 1 calc R U . . .
H35B H 0.642987 0.671378 0.728135 0.049 Uiso 1 1 calc R U . . .
C36 C 0.60834(11) 0.76561(10) 0.74867(6) 0.0341(4) Uani 1 1 d . . . . .
H36A H 0.559384 0.752157 0.749626 0.041 Uiso 1 1 calc R U . . .
H36B H 0.629166 0.758892 0.775077 0.041 Uiso 1 1 calc R U . . .
C37 C 0.59227(9) 0.88305(10) 0.76698(5) 0.0267(3) Uani 1 1 d . . . . .
H37A H 0.617847 0.873496 0.791735 0.032 Uiso 1 1 calc R U . . .
H37B H 0.542775 0.876260 0.771632 0.032 Uiso 1 1 calc R U . . .
C38 C 0.60518(9) 0.95629(10) 0.75400(5) 0.0289(4) Uani 1 1 d . . . . .
H38A H 0.591658 0.989244 0.774830 0.035 Uiso 1 1 calc R U . . .
H38B H 0.654731 0.962706 0.749375 0.035 Uiso 1 1 calc R U . . .
C39 C 0.57514(10) 1.04320(9) 0.70851(5) 0.0295(4) Uani 1 1 d . . . . .
H39A H 0.624187 1.053539 0.704308 0.035 Uiso 1 1 calc R U . . .
H39B H 0.559013 1.073422 0.729988 0.035 Uiso 1 1 calc R U . . .
C40 C 0.53422(9) 1.05802(9) 0.67165(5) 0.0295(4) Uani 1 1 d . . . . .
H40A H 0.486115 1.043542 0.675604 0.035 Uiso 1 1 calc R U . . .
H40B H 0.534312 1.109086 0.666852 0.035 Uiso 1 1 calc R U . . .
C41 C 0.66666(13) 0.69788(12) 0.65172(7) 0.0469(6) Uani 1 1 d . . . . .
H41A H 0.643083 0.686848 0.626529 0.056 Uiso 1 1 calc R U . . .
H41B H 0.685794 0.653691 0.662374 0.056 Uiso 1 1 calc R U . . .
C42 C 0.72435(12) 0.74690(13) 0.64407(7) 0.0480(6) Uani 1 1 d . . . . .
H42A H 0.747045 0.760276 0.669153 0.058 Uiso 1 1 calc R U . . .
H42B H 0.758712 0.723451 0.627636 0.058 Uiso 1 1 calc R U . . .
C43 C 0.75393(11) 0.85024(13) 0.61154(7) 0.0460(5) Uani 1 1 d . . . . .
H43A H 0.784482 0.822200 0.594873 0.055 Uiso 1 1 calc R U . . .
H43B H 0.781128 0.867481 0.634346 0.055 Uiso 1 1 calc R U . . .
C44 C 0.72556(12) 0.91083(13) 0.58867(7) 0.0457(5) Uani 1 1 d . . . . .
H44A H 0.763481 0.939001 0.578021 0.055 Uiso 1 1 calc R U . . .
H44B H 0.696779 0.893705 0.566470 0.055 Uiso 1 1 calc R U . . .
C45 C 0.66288(11) 1.01498(11) 0.59506(6) 0.0386(4) Uani 1 1 d . . . . .
H45A H 0.633932 1.003284 0.571836 0.046 Uiso 1 1 calc R U . . .
H45B H 0.702837 1.042284 0.586243 0.046 Uiso 1 1 calc R U . . .
C46 C 0.62232(10) 1.05722(10) 0.62358(6) 0.0345(4) Uani 1 1 d . . . . .
H46A H 0.651918 1.067881 0.646704 0.041 Uiso 1 1 calc R U . . .
H46B H 0.609383 1.102217 0.611133 0.041 Uiso 1 1 calc R U . . .
C47 C 0.55291(14) 0.68331(11) 0.67632(7) 0.0463(5) Uani 1 1 d . . . . .
H47A H 0.524657 0.693175 0.699432 0.056 Uiso 1 1 calc R U . . .
H47B H 0.565329 0.633109 0.677077 0.056 Uiso 1 1 calc R U . . .
C48 C 0.51057(13) 0.69720(11) 0.63978(7) 0.0439(5) Uani 1 1 d . . . . .
H48A H 0.538702 0.689668 0.616345 0.053 Uiso 1 1 calc R U . . .
H48B H 0.471091 0.664679 0.638435 0.053 Uiso 1 1 calc R U . . .
C49 C 0.44505(11) 0.78284(12) 0.60718(6) 0.0396(5) Uani 1 1 d . . . . .
H49A H 0.406598 0.749132 0.605294 0.048 Uiso 1 1 calc R U . . .
H49B H 0.472438 0.778647 0.583201 0.048 Uiso 1 1 calc R U . . .
C50 C 0.41764(10) 0.85588(11) 0.61068(6) 0.0378(4) Uani 1 1 d . . . . .
H50A H 0.384642 0.865488 0.588941 0.045 Uiso 1 1 calc R U . . .
H50B H 0.393390 0.861125 0.635700 0.045 Uiso 1 1 calc R U . . .
C51 C 0.44893(10) 0.97425(11) 0.61145(6) 0.0361(4) Uani 1 1 d . . . . .
H51A H 0.428752 0.982761 0.637385 0.043 Uiso 1 1 calc R U . . .
H51B H 0.412833 0.982075 0.591130 0.043 Uiso 1 1 calc R U . . .
C52 C 0.50740(10) 1.02394(11) 0.60531(6) 0.0345(4) Uani 1 1 d . . . . .
H52A H 0.529277 1.012419 0.580208 0.041 Uiso 1 1 calc R U . . .
H52B H 0.488919 1.072036 0.603102 0.041 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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 N1 76.49(5) . . ?
O1 Sb1 N2 126.68(5) . . ?
O2 Sb1 O1 87.75(5) . . ?
O2 Sb1 N1 130.93(5) . . ?
O2 Sb1 N2 77.28(5) . . ?
N2 Sb1 N1 76.08(6) . . ?
C1 O1 Sb1 117.18(10) . . ?
C26 O2 Sb1 116.12(11) . . ?
C6 N1 Sb1 115.40(10) . . ?
C6 N1 C15 127.44(14) . . ?
C15 N1 Sb1 113.61(11) . . ?
C16 N2 Sb1 113.46(11) . . ?
C16 N2 C21 123.97(14) . . ?
C21 N2 Sb1 114.31(11) . . ?
O1 C1 C2 121.65(15) . . ?
O1 C1 C6 117.33(14) . . ?
C2 C1 C6 121.02(15) . . ?
C1 C2 C3 117.40(16) . . ?
C1 C2 C11 120.90(16) . . ?
C3 C2 C11 121.69(16) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.21(17) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 118.10(16) . . ?
C3 C4 C7 122.47(17) . . ?
C5 C4 C7 119.43(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.32(16) . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C1 113.12(14) . . ?
N1 C6 C5 128.04(15) . . ?
C5 C6 C1 118.81(16) . . ?
C4 C7 C8B 110.0(7) . . ?
C4 C7 C9A 111.62(18) . . ?
C8A C7 C4 109.17(17) . . ?
C8A C7 C9A 106.4(2) . . ?
C9B C7 C4 116.5(8) . . ?
C9B C7 C8B 103.9(9) . . ?
C9B C7 C10B 115.5(11) . . ?
C10A C7 C4 110.37(17) . . ?
C10A C7 C8A 110.4(2) . . ?
C10A C7 C9A 108.8(2) . . ?
C10B C7 C4 109.9(8) . . ?
C10B C7 C8B 99.4(10) . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C2 C11 C13 110.59(16) . . ?
C2 C11 C14 111.96(17) . . ?
C12 C11 C2 109.65(16) . . ?
C12 C11 C13 110.24(18) . . ?
C12 C11 C14 106.57(18) . . ?
C13 C11 C14 107.75(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 114.18(15) . . ?
C20 C15 N1 127.09(17) . . ?
C20 C15 C16 118.70(16) . . ?
N2 C16 C15 115.68(14) . . ?
C17 C16 N2 124.71(17) . . ?
C17 C16 C15 119.56(17) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.16(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.25(17) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.68(19) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.57(19) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N2 C21 C26 113.65(14) . . ?
C22 C21 N2 126.71(16) . . ?
C22 C21 C26 119.54(16) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.78(17) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C31 118.60(16) . . ?
C24 C23 C22 118.47(16) . . ?
C24 C23 C31 122.91(16) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.13(16) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C27 122.02(16) . . ?
C26 C25 C24 117.15(16) . . ?
C26 C25 C27 120.78(15) . . ?
O2 C26 C21 116.91(15) . . ?
O2 C26 C25 122.23(16) . . ?
C25 C26 C21 120.86(15) . . ?
C25 C27 C28 110.79(15) . . ?
C29 C27 C25 112.12(15) . . ?
C29 C27 C28 107.50(16) . . ?
C29 C27 C30 107.75(16) . . ?
C30 C27 C25 108.73(15) . . ?
C30 C27 C28 109.89(16) . . ?
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 . . ?
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 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 111.99(16) . . ?
C33 C31 C23 110.64(15) . . ?
C33 C31 C32 107.96(16) . . ?
C33 C31 C34 109.90(18) . . ?
C34 C31 C23 108.70(15) . . ?
C34 C31 C32 107.61(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 K1 O4 59.32(4) . . ?
O3 K1 O6 122.12(4) . . ?
O3 K1 O7 97.38(4) . . ?
O3 K1 O8 137.15(4) . . ?
O3 K1 N3 60.30(4) . . ?
O3 K1 N4 120.03(4) . . ?
O4 K1 O6 98.59(4) . . ?
O4 K1 O7 119.93(4) . . ?
O4 K1 O8 99.58(4) . . ?
O4 K1 N3 118.80(4) . . ?
O4 K1 N4 61.39(4) . . ?
O5 K1 O3 99.42(4) . . ?
O5 K1 O4 137.39(4) . . ?
O5 K1 O6 59.60(4) . . ?
O5 K1 O7 97.77(4) . . ?
O5 K1 O8 117.65(4) . . ?
O5 K1 N3 62.13(5) . . ?
O5 K1 N4 118.36(4) . . ?
O6 K1 O7 135.75(4) . . ?
O6 K1 N3 121.08(5) . . ?
O6 K1 N4 59.52(4) . . ?
O7 K1 N3 59.90(5) . . ?
O7 K1 N4 119.27(4) . . ?
O8 K1 O6 96.13(4) . . ?
O8 K1 O7 58.96(4) . . ?
O8 K1 N3 117.98(5) . . ?
O8 K1 N4 61.22(4) . . ?
N3 K1 N4 179.16(5) . . ?
C36 O3 K1 119.30(10) . . ?
C36 O3 C37 111.92(14) . . ?
C37 O3 K1 118.57(10) . . ?
C38 O4 K1 113.64(10) . . ?
C38 O4 C39 110.05(13) . . ?
C39 O4 K1 115.65(10) . . ?
C42 O5 K1 116.09(12) . . ?
C43 O5 K1 118.21(12) . . ?
C43 O5 C42 110.81(17) . . ?
C44 O6 K1 113.52(13) . . ?
C45 O6 K1 118.71(11) . . ?
C45 O6 C44 111.28(16) . . ?
C48 O7 K1 116.21(12) . . ?
C49 O7 K1 113.85(12) . . ?
C49 O7 C48 110.96(15) . . ?
C50 O8 K1 116.58(11) . . ?
C50 O8 C51 110.80(14) . . ?
C51 O8 K1 114.89(10) . . ?
C35 N3 K1 109.86(11) . . ?
C41 N3 K1 107.51(12) . . ?
C41 N3 C35 108.74(17) . . ?
C47 N3 K1 111.22(12) . . ?
C47 N3 C35 109.57(18) . . ?
C47 N3 C41 109.88(18) . . ?
C40 N4 K1 108.04(10) . . ?
C40 N4 C52 109.73(14) . . ?
C46 N4 K1 110.74(10) . . ?
C46 N4 C40 109.77(15) . . ?
C46 N4 C52 109.63(15) . . ?
C52 N4 K1 108.91(11) . . ?
N3 C35 H35A 108.7 . . ?
N3 C35 H35B 108.7 . . ?
N3 C35 C36 114.14(17) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
O3 C36 C35 108.70(16) . . ?
O3 C36 H36A 109.9 . . ?
O3 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O3 C37 H37A 110.0 . . ?
O3 C37 H37B 110.0 . . ?
O3 C37 C38 108.55(14) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O4 C38 C37 110.41(14) . . ?
O4 C38 H38A 109.6 . . ?
O4 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O4 C39 H39A 109.8 . . ?
O4 C39 H39B 109.8 . . ?
O4 C39 C40 109.28(14) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
N4 C40 C39 113.97(14) . . ?
N4 C40 H40A 108.8 . . ?
N4 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N3 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
N3 C41 C42 114.23(18) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
O5 C42 C41 110.02(17) . . ?
O5 C42 H42A 109.7 . . ?
O5 C42 H42B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O5 C43 H43A 109.8 . . ?
O5 C43 H43B 109.8 . . ?
O5 C43 C44 109.17(17) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
O6 C44 C43 108.59(17) . . ?
O6 C44 H44A 110.0 . . ?
O6 C44 H44B 110.0 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O6 C45 H45A 110.0 . . ?
O6 C45 H45B 110.0 . . ?
O6 C45 C46 108.55(16) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
N4 C46 C45 113.95(17) . . ?
N4 C46 H46A 108.8 . . ?
N4 C46 H46B 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N3 C47 H47A 108.8 . . ?
N3 C47 H47B 108.8 . . ?
N3 C47 C48 113.77(19) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
O7 C48 C47 108.83(17) . . ?
O7 C48 H48A 109.9 . . ?
O7 C48 H48B 109.9 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O7 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
O7 C49 C50 108.97(16) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
O8 C50 C49 109.00(16) . . ?
O8 C50 H50A 109.9 . . ?
O8 C50 H50B 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O8 C51 H51A 109.7 . . ?
O8 C51 H51B 109.7 . . ?
O8 C51 C52 109.70(15) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
N4 C52 C51 113.89(16) . . ?
N4 C52 H52A 108.8 . . ?
N4 C52 H52B 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
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
Sb1 O1 2.0521(12) . ?
Sb1 O2 2.0492(12) . ?
Sb1 N1 2.1361(14) . ?
Sb1 N2 2.1045(14) . ?
O1 C1 1.360(2) . ?
O2 C26 1.359(2) . ?
N1 C6 1.393(2) . ?
N1 C15 1.397(2) . ?
N2 C16 1.402(2) . ?
N2 C21 1.402(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.420(2) . ?
C2 C3 1.406(3) . ?
C2 C11 1.534(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.402(3) . ?
C4 C7 1.543(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C7 C8A 1.535(3) . ?
C7 C8B 1.698(14) . ?
C7 C9A 1.552(3) . ?
C7 C9B 1.446(13) . ?
C7 C10A 1.505(3) . ?
C7 C10B 1.519(13) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.526(3) . ?
C11 C13 1.540(3) . ?
C11 C14 1.542(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.433(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 C26 1.415(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(2) . ?
C23 C24 1.380(3) . ?
C23 C31 1.538(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(2) . ?
C25 C26 1.401(2) . ?
C25 C27 1.535(3) . ?
C27 C28 1.541(3) . ?
C27 C29 1.534(3) . ?
C27 C30 1.535(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.541(3) . ?
C31 C33 1.522(3) . ?
C31 C34 1.537(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
K1 O3 2.8239(12) . ?
K1 O4 2.8283(12) . ?
K1 O5 2.7564(13) . ?
K1 O6 2.8657(14) . ?
K1 O7 2.8972(15) . ?
K1 O8 2.8424(13) . ?
K1 N3 2.9735(16) . ?
K1 N4 2.9872(15) . ?
O3 C36 1.419(2) . ?
O3 C37 1.421(2) . ?
O4 C38 1.425(2) . ?
O4 C39 1.432(2) . ?
O5 C42 1.432(3) . ?
O5 C43 1.416(3) . ?
O6 C44 1.423(2) . ?
O6 C45 1.423(2) . ?
O7 C48 1.426(2) . ?
O7 C49 1.419(2) . ?
O8 C50 1.419(2) . ?
O8 C51 1.429(2) . ?
N3 C35 1.476(3) . ?
N3 C41 1.473(3) . ?
N3 C47 1.464(3) . ?
N4 C40 1.469(2) . ?
N4 C46 1.465(2) . ?
N4 C52 1.472(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.492(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.491(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.503(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.506(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 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
Sb1 O1 C1 C2 -173.46(12) . . . . ?
Sb1 O1 C1 C6 7.53(18) . . . . ?
Sb1 O2 C26 C21 9.85(19) . . . . ?
Sb1 O2 C26 C25 -169.47(12) . . . . ?
Sb1 N1 C6 C1 -1.94(17) . . . . ?
Sb1 N1 C6 C5 -179.73(14) . . . . ?
Sb1 N1 C15 C16 18.27(17) . . . . ?
Sb1 N1 C15 C20 -160.07(14) . . . . ?
Sb1 N2 C16 C15 -20.35(18) . . . . ?
Sb1 N2 C16 C17 157.14(14) . . . . ?
Sb1 N2 C21 C22 166.87(14) . . . . ?
Sb1 N2 C21 C26 -9.52(19) . . . . ?
O1 C1 C2 C3 -176.11(16) . . . . ?
O1 C1 C2 C11 3.1(3) . . . . ?
O1 C1 C6 N1 -3.5(2) . . . . ?
O1 C1 C6 C5 174.55(15) . . . . ?
N1 C15 C16 N2 1.2(2) . . . . ?
N1 C15 C16 C17 -176.45(15) . . . . ?
N1 C15 C20 C19 178.51(16) . . . . ?
N2 C16 C17 C18 179.42(16) . . . . ?
N2 C21 C22 C23 -176.73(17) . . . . ?
N2 C21 C26 O2 0.0(2) . . . . ?
N2 C21 C26 C25 179.39(15) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C11 C12 59.3(2) . . . . ?
C1 C2 C11 C13 -62.5(2) . . . . ?
C1 C2 C11 C14 177.36(18) . . . . ?
C2 C1 C6 N1 177.52(15) . . . . ?
C2 C1 C6 C5 -4.5(2) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 C7 177.39(18) . . . . ?
C3 C2 C11 C12 -121.55(19) . . . . ?
C3 C2 C11 C13 116.7(2) . . . . ?
C3 C2 C11 C14 -3.5(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C7 C8A -119.3(2) . . . . ?
C3 C4 C7 C8B 177.3(8) . . . . ?
C3 C4 C7 C9A -2.0(3) . . . . ?
C3 C4 C7 C9B -64.9(10) . . . . ?
C3 C4 C7 C10A 119.1(2) . . . . ?
C3 C4 C7 C10B 68.8(11) . . . . ?
C4 C5 C6 N1 -179.56(16) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C5 C4 C7 C8A 60.2(2) . . . . ?
C5 C4 C7 C8B -3.2(8) . . . . ?
C5 C4 C7 C9A 177.49(19) . . . . ?
C5 C4 C7 C9B 114.6(9) . . . . ?
C5 C4 C7 C10A -61.4(3) . . . . ?
C5 C4 C7 C10B -111.7(10) . . . . ?
C6 N1 C15 C16 -139.26(16) . . . . ?
C6 N1 C15 C20 42.4(3) . . . . ?
C6 C1 C2 C3 2.9(2) . . . . ?
C6 C1 C2 C11 -177.95(16) . . . . ?
C7 C4 C5 C6 -179.09(16) . . . . ?
C11 C2 C3 C4 -178.70(18) . . . . ?
C15 N1 C6 C1 155.25(16) . . . . ?
C15 N1 C6 C5 -22.5(3) . . . . ?
C15 C16 C17 C18 -3.2(3) . . . . ?
C16 N2 C21 C22 20.6(3) . . . . ?
C16 N2 C21 C26 -155.74(16) . . . . ?
C16 C15 C20 C19 0.2(2) . . . . ?
C16 C17 C18 C19 2.0(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C20 C15 C16 N2 179.67(15) . . . . ?
C20 C15 C16 C17 2.0(2) . . . . ?
C21 N2 C16 C15 126.11(17) . . . . ?
C21 N2 C16 C17 -56.4(2) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C21 C22 C23 C31 179.81(16) . . . . ?
C22 C21 C26 O2 -176.62(15) . . . . ?
C22 C21 C26 C25 2.7(3) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C22 C23 C31 C32 -175.48(16) . . . . ?
C22 C23 C31 C33 -55.0(2) . . . . ?
C22 C23 C31 C34 65.8(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C23 C24 C25 C27 -177.17(16) . . . . ?
C24 C23 C31 C32 6.1(2) . . . . ?
C24 C23 C31 C33 126.61(19) . . . . ?
C24 C23 C31 C34 -112.6(2) . . . . ?
C24 C25 C26 O2 176.80(15) . . . . ?
C24 C25 C26 C21 -2.5(2) . . . . ?
C24 C25 C27 C28 -123.51(18) . . . . ?
C24 C25 C27 C29 -3.4(2) . . . . ?
C24 C25 C27 C30 115.62(18) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C26 C25 C27 C28 59.2(2) . . . . ?
C26 C25 C27 C29 179.35(16) . . . . ?
C26 C25 C27 C30 -61.6(2) . . . . ?
C27 C25 C26 O2 -5.8(2) . . . . ?
C27 C25 C26 C21 174.87(16) . . . . ?
C31 C23 C24 C25 -179.67(16) . . . . ?
K1 O3 C36 C35 45.97(19) . . . . ?
K1 O3 C37 C38 -39.34(16) . . . . ?
K1 O4 C38 C37 -53.40(16) . . . . ?
K1 O4 C39 C40 49.97(16) . . . . ?
K1 O5 C42 C41 50.6(2) . . . . ?
K1 O5 C43 C44 -46.7(2) . . . . ?
K1 O6 C44 C43 -49.0(2) . . . . ?
K1 O6 C45 C46 46.6(2) . . . . ?
K1 O7 C48 C47 49.3(2) . . . . ?
K1 O7 C49 C50 -50.2(2) . . . . ?
K1 O8 C50 C49 -47.77(19) . . . . ?
K1 O8 C51 C52 51.76(18) . . . . ?
K1 N3 C35 C36 45.1(2) . . . . ?
K1 N3 C41 C42 42.9(2) . . . . ?
K1 N3 C47 C48 44.9(2) . . . . ?
K1 N4 C40 C39 45.91(17) . . . . ?
K1 N4 C46 C45 45.74(19) . . . . ?
K1 N4 C52 C51 43.55(18) . . . . ?
O3 C37 C38 O4 61.20(18) . . . . ?
O4 C39 C40 N4 -66.9(2) . . . . ?
O5 C43 C44 O6 63.2(2) . . . . ?
O6 C45 C46 N4 -62.6(2) . . . . ?
O7 C49 C50 O8 65.4(2) . . . . ?
O8 C51 C52 N4 -66.4(2) . . . . ?
N3 C35 C36 O3 -61.7(2) . . . . ?
N3 C41 C42 O5 -65.0(2) . . . . ?
N3 C47 C48 O7 -64.5(3) . . . . ?
C35 N3 C41 C42 -76.0(2) . . . . ?
C35 N3 C47 C48 166.54(18) . . . . ?
C36 O3 C37 C38 175.60(15) . . . . ?
C37 O3 C36 C35 -169.26(15) . . . . ?
C38 O4 C39 C40 -179.58(14) . . . . ?
C39 O4 C38 C37 175.09(14) . . . . ?
C40 N4 C46 C45 164.95(16) . . . . ?
C40 N4 C52 C51 -74.5(2) . . . . ?
C41 N3 C35 C36 162.49(19) . . . . ?
C41 N3 C47 C48 -74.0(2) . . . . ?
C42 O5 C43 C44 175.79(17) . . . . ?
C43 O5 C42 C41 -170.86(17) . . . . ?
C44 O6 C45 C46 -178.80(18) . . . . ?
C45 O6 C44 C43 173.95(18) . . . . ?
C46 N4 C40 C39 -74.95(19) . . . . ?
C46 N4 C52 C51 164.86(16) . . . . ?
C47 N3 C35 C36 -77.4(2) . . . . ?
C47 N3 C41 C42 164.12(18) . . . . ?
C48 O7 C49 C50 176.44(18) . . . . ?
C49 O7 C48 C47 -178.59(19) . . . . ?
C50 O8 C51 C52 -173.50(16) . . . . ?
C51 O8 C50 C49 178.33(16) . . . . ?
C52 N4 C40 C39 164.52(16) . . . . ?
C52 N4 C46 C45 -74.5(2) . . . . ?
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 0.140 0.250 72.3 0.0 ?
2 0.112 0.388 0.000 1384.4 259.7 '5 C7H8'
3 -0.539 -0.039 0.500 1384.4 259.7 '5 C7H8'
4 0.000 0.860 0.750 72.3 0.0 ?
5 0.500 0.360 0.750 72.3 0.0 ?
6 0.500 0.640 0.250 72.3 0.0 ?
