#------------------------------------------------------------------------------
#$Date: 2025-09-04 12:50:03 +0300 (Thu, 04 Sep 2025) $
#$Revision: 302004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575599.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_1575599
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_absolute_configuration ad
_chemical_formula_moiety         'C18 H36 K N2 O6, C34 H44 N2 O2 P'
_chemical_formula_sum            'C52 H80 K N4 O8 P'
_chemical_formula_weight         959.27
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-27
_audit_creation_method
;FinalCif V151 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.68860(10)
_cell_length_b                   13.68860(10)
_cell_length_c                   49.9629(9)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      78.460
_cell_measurement_theta_min      3.729
_cell_volume                     8107.68(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            216313
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.233
_diffrn_reflns_theta_min         3.728
_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
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.7826.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       needle
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 4615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11488
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0485
_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)+(0.0808P)²+2.9608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                10426
_reflns_number_total             11488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03374h3.cif
_cod_data_source_block           cu_1307_cg_0m
_cod_original_cell_volume        8107.67(19)
_cod_database_code               1575599
_shelx_shelxl_version_number     2018/3
_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_min   0.753
_shelx_estimated_absorpt_t_max   0.916
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_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. Uiso/Uaniso restraints and constraints
C11A \\sim C11B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C27B \\sim C27A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
3. Rigid body (RIGU) restrains
 C11B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28A, C27A, C29A, C30A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C30B, C27B, C29B, C28B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27B)=1-FVAR(1)
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C11B)=1-FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
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 Me refined with riding coordinates:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C28A(H28A,H28B,H28C),
 C28B(H28D,H28E,H28F), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,
 H30B,H30C), C30B(H30D,H30E,H30F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C26(H26)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 0.55205(7) 0.57660(7) 0.53518(2) 0.03393(18) Uani 1 1 d . . . . .
O3 O 0.7544(2) 0.6273(3) 0.51028(6) 0.0420(7) Uani 1 1 d . . . . .
O4 O 0.7100(2) 0.5309(2) 0.56185(6) 0.0379(6) Uani 1 1 d . . . . .
O5 O 0.5840(3) 0.8029(2) 0.53015(7) 0.0457(7) Uani 1 1 d . . . . .
O6 O 0.5185(3) 0.6860(3) 0.57931(7) 0.0479(7) Uani 1 1 d . . . . .
O7 O 0.3875(2) 0.5013(2) 0.49401(6) 0.0391(6) Uani 1 1 d . . . . .
O8 O 0.3460(2) 0.3821(2) 0.54371(6) 0.0365(6) Uani 1 1 d . . . . .
N3 N 0.6123(3) 0.6972(3) 0.48137(8) 0.0417(8) Uani 1 1 d . . . . .
N4 N 0.4930(3) 0.4655(3) 0.59054(7) 0.0380(7) Uani 1 1 d . . . . .
C35 C 0.7075(4) 0.6891(4) 0.47045(10) 0.0479(10) Uani 1 1 d . . . . .
H35A H 0.740783 0.743347 0.455469 0.057 Uiso 1 1 calc R U . . .
H35B H 0.678397 0.612472 0.463009 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7995(4) 0.7120(4) 0.49029(10) 0.0475(11) Uani 1 1 d . . . . .
H36A H 0.863146 0.710977 0.481122 0.057 Uiso 1 1 calc R U . . .
H36B H 0.827991 0.787180 0.498528 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8393(3) 0.6247(4) 0.52619(10) 0.0427(9) Uani 1 1 d . . . . .
H37A H 0.877464 0.693438 0.537405 0.051 Uiso 1 1 calc R U . . .
H37B H 0.896419 0.622054 0.514557 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7842(4) 0.5220(4) 0.54358(9) 0.0413(9) Uani 1 1 d . . . . .
H38A H 0.741571 0.454033 0.532321 0.050 Uiso 1 1 calc R U . . .
H38B H 0.842500 0.514329 0.553522 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6487(4) 0.4305(4) 0.57703(9) 0.0385(9) Uani 1 1 d . . . . .
H39A H 0.700673 0.406779 0.584435 0.046 Uiso 1 1 calc R U . . .
H39B H 0.592755 0.369136 0.565520 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5897(4) 0.4542(4) 0.59944(9) 0.0414(9) Uani 1 1 d . . . . .
H40A H 0.562764 0.392295 0.612685 0.050 Uiso 1 1 calc R U . . .
H40B H 0.644769 0.524760 0.608550 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6418(4) 0.8150(4) 0.48557(10) 0.0455(10) Uani 1 1 d . . . . .
H41A H 0.641899 0.849120 0.468088 0.055 Uiso 1 1 calc R U . . .
H41B H 0.718985 0.857603 0.493055 0.055 Uiso 1 1 calc R U . . .
C42 C 0.5616(4) 0.8258(4) 0.50411(11) 0.0463(10) Uani 1 1 d . . . . .
H42A H 0.572736 0.902957 0.503178 0.056 Uiso 1 1 calc R U . . .
H42B H 0.482679 0.771471 0.499054 0.056 Uiso 1 1 calc R U . . .
C43 C 0.5198(5) 0.8219(5) 0.54993(12) 0.0586(13) Uani 1 1 d . . . . .
H43A H 0.438193 0.769796 0.547078 0.070 Uiso 1 1 calc R U . . .
H43B H 0.534450 0.900309 0.548694 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5542(5) 0.8020(4) 0.57660(12) 0.0588(13) Uani 1 1 d . . . . .
H44A H 0.637226 0.847363 0.578457 0.071 Uiso 1 1 calc R U . . .
H44B H 0.519704 0.825281 0.590823 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5461(4) 0.6598(4) 0.60465(10) 0.0474(10) Uani 1 1 d . . . . .
H45A H 0.534025 0.703156 0.618829 0.057 Uiso 1 1 calc R U . . .
H45B H 0.626479 0.680313 0.604942 0.057 Uiso 1 1 calc R U . . .
C46 C 0.4726(4) 0.5359(4) 0.60964(9) 0.0445(10) Uani 1 1 d . . . . .
H46A H 0.486137 0.518608 0.628046 0.053 Uiso 1 1 calc R U . . .
H46B H 0.392588 0.516041 0.608411 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5150(4) 0.6407(4) 0.46333(9) 0.0449(10) Uani 1 1 d . . . . .
H47A H 0.542295 0.651080 0.444626 0.054 Uiso 1 1 calc R U . . .
H47B H 0.468132 0.676800 0.465103 0.054 Uiso 1 1 calc R U . . .
C48 C 0.4430(4) 0.5167(4) 0.46893(9) 0.0448(10) Uani 1 1 d . . . . .
H48A H 0.386387 0.480261 0.454534 0.054 Uiso 1 1 calc R U . . .
H48B H 0.490668 0.481120 0.469424 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3058(4) 0.3864(4) 0.49808(9) 0.0440(10) Uani 1 1 d . . . . .
H49A H 0.340432 0.338806 0.495192 0.053 Uiso 1 1 calc R U . . .
H49B H 0.243499 0.363222 0.485054 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2608(3) 0.3702(4) 0.52568(10) 0.0422(9) Uani 1 1 d . . . . .
H50A H 0.238224 0.426973 0.529724 0.051 Uiso 1 1 calc R U . . .
H50B H 0.193525 0.294206 0.527506 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3039(4) 0.3555(4) 0.57031(9) 0.0405(9) Uani 1 1 d . . . . .
H51A H 0.234199 0.280806 0.570692 0.049 Uiso 1 1 calc R U . . .
H51B H 0.285407 0.412552 0.576918 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3922(4) 0.3540(4) 0.58785(9) 0.0405(9) Uani 1 1 d . . . . .
H52A H 0.359744 0.325984 0.605822 0.049 Uiso 1 1 calc R U . . .
H52B H 0.414049 0.300916 0.580231 0.049 Uiso 1 1 calc R U . . .
P1 P 0.56469(7) 0.31719(7) 0.48597(2) 0.02777(19) Uani 1 1 d . . . . .
O1 O 0.6555(2) 0.2663(2) 0.49562(5) 0.0313(5) Uani 1 1 d . . . . .
O2 O 0.4611(2) 0.1776(2) 0.49550(5) 0.0304(5) Uani 1 1 d . . . . .
N1 N 0.6755(3) 0.4010(3) 0.46133(7) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.4746(3) 0.2881(3) 0.45648(6) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.7650(3) 0.3354(3) 0.48829(7) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.7795(3) 0.4154(3) 0.46866(7) 0.0306(7) Uani 1 1 d . . . . .
C3 C 0.8864(3) 0.4924(3) 0.45964(8) 0.0341(8) Uani 1 1 d . . . . .
H3 H 0.896391 0.547790 0.446788 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9800(3) 0.4880(3) 0.46961(7) 0.0329(8) Uani 1 1 d . . . . .
C5 C 0.9632(3) 0.4053(3) 0.48810(7) 0.0307(7) Uani 1 1 d . . . . .
H5 H 1.026876 0.401715 0.494350 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8554(3) 0.3261(3) 0.49800(7) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.8382(3) 0.2341(3) 0.51827(8) 0.0321(8) Uani 1 1 d . . . . .
C8 C 0.9485(3) 0.2352(3) 0.52416(9) 0.0364(8) Uani 1 1 d . . . . .
H8A H 0.979771 0.225056 0.507429 0.055 Uiso 1 1 calc R U . . .
H8B H 0.933707 0.173719 0.536521 0.055 Uiso 1 1 calc R U . . .
H8C H 1.002633 0.307510 0.532286 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7542(4) 0.1173(3) 0.50707(10) 0.0451(10) Uani 1 1 d . . . . .
H9A H 0.782138 0.106097 0.489943 0.068 Uiso 1 1 calc R U . . .
H9B H 0.680824 0.112039 0.504352 0.068 Uiso 1 1 calc R U . . .
H9C H 0.745940 0.059010 0.519760 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7924(4) 0.2526(4) 0.54447(8) 0.0396(9) Uani 1 1 d . . . . .
H10A H 0.776295 0.190862 0.556872 0.059 Uiso 1 1 calc R U . . .
H10B H 0.722911 0.254377 0.540912 0.059 Uiso 1 1 calc R U . . .
H10C H 0.848589 0.324407 0.552438 0.059 Uiso 1 1 calc R U . . .
C11A C 1.0957(10) 0.5800(10) 0.4596(3) 0.0377(18) Uani 0.759(12) 1 d . U P A 1
C12A C 1.1055(6) 0.5656(7) 0.42927(13) 0.0516(18) Uani 0.759(12) 1 d . . P A 1
H12A H 1.093889 0.490126 0.425734 0.077 Uiso 0.759(12) 1 calc R U P A 1
H12B H 1.048190 0.575097 0.419754 0.077 Uiso 0.759(12) 1 calc R U P A 1
H12C H 1.180694 0.622531 0.423061 0.077 Uiso 0.759(12) 1 calc R U P A 1
C12B C 1.1410(19) 0.476(2) 0.4456(5) 0.062(6) Uani 0.241(12) 1 d . . P A 2
H12D H 1.144273 0.426006 0.459069 0.093 Uiso 0.241(12) 1 calc R U P A 2
H12E H 1.084433 0.431279 0.432025 0.093 Uiso 0.241(12) 1 calc R U P A 2
H12F H 1.215010 0.519986 0.437015 0.093 Uiso 0.241(12) 1 calc R U P A 2
C13A C 1.1141(5) 0.6974(5) 0.46437(16) 0.056(2) Uani 0.759(12) 1 d . . P A 1
H13A H 1.188758 0.753594 0.457717 0.084 Uiso 0.759(12) 1 calc R U P A 1
H13B H 1.056004 0.705778 0.454900 0.084 Uiso 0.759(12) 1 calc R U P A 1
H13C H 1.109413 0.708801 0.483592 0.084 Uiso 0.759(12) 1 calc R U P A 1
C13B C 1.105(2) 0.631(3) 0.4386(6) 0.068(7) Uani 0.241(12) 1 d . . P A 2
H13D H 1.053324 0.582784 0.424429 0.102 Uiso 0.241(12) 1 calc R U P A 2
H13E H 1.077844 0.679880 0.445686 0.102 Uiso 0.241(12) 1 calc R U P A 2
H13F H 1.180521 0.676760 0.431201 0.102 Uiso 0.241(12) 1 calc R U P A 2
C14A C 1.1924(5) 0.5725(9) 0.4737(2) 0.065(3) Uani 0.759(12) 1 d . . P A 1
H14A H 1.182511 0.497204 0.470872 0.097 Uiso 0.759(12) 1 calc R U P A 1
H14B H 1.264897 0.629379 0.466129 0.097 Uiso 0.759(12) 1 calc R U P A 1
H14C H 1.190934 0.586085 0.492868 0.097 Uiso 0.759(12) 1 calc R U P A 1
C14B C 1.1796(17) 0.616(2) 0.4833(4) 0.047(5) Uani 0.241(12) 1 d . . P A 2
H14D H 1.172716 0.557864 0.495952 0.071 Uiso 0.241(12) 1 calc R U P A 2
H14E H 1.258290 0.661288 0.477575 0.071 Uiso 0.241(12) 1 calc R U P A 2
H14F H 1.155613 0.664407 0.492060 0.071 Uiso 0.241(12) 1 calc R U P A 2
C15 C 0.6418(3) 0.4185(3) 0.43645(8) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.5226(3) 0.3545(3) 0.43390(7) 0.0279(7) Uani 1 1 d . . . . .
C17 C 0.4717(3) 0.3639(3) 0.41089(8) 0.0326(8) Uani 1 1 d . . . . .
H17 H 0.392017 0.321152 0.409049 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5372(3) 0.4361(4) 0.39043(8) 0.0368(8) Uani 1 1 d . . . . .
H18 H 0.501823 0.444235 0.374909 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6535(3) 0.4960(4) 0.39260(8) 0.0379(9) Uani 1 1 d . . . . .
H19 H 0.697778 0.542854 0.378264 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7063(3) 0.4880(3) 0.41575(8) 0.0370(8) Uani 1 1 d . . . . .
H20 H 0.786114 0.530185 0.417290 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3629(3) 0.2047(3) 0.46137(7) 0.0287(7) Uani 1 1 d . . . . .
C22 C 0.3592(3) 0.1444(3) 0.48447(7) 0.0274(7) Uani 1 1 d . . . . .
C23 C 0.2574(3) 0.0593(3) 0.49479(7) 0.0280(7) Uani 1 1 d . . . . .
C24 C 0.1595(3) 0.0373(3) 0.48077(8) 0.0339(8) Uani 1 1 d . . . . .
H24 H 0.088947 -0.020178 0.487408 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1598(3) 0.0944(4) 0.45777(8) 0.0350(8) Uani 1 1 d . . . . .
C26 C 0.2638(3) 0.1801(3) 0.44813(7) 0.0318(8) Uani 1 1 d . . . . .
H26 H 0.266651 0.221309 0.432571 0.038 Uiso 1 1 calc R U . . .
C27A C 0.0531(16) 0.0821(10) 0.4437(3) 0.0334(17) Uani 0.529(10) 1 d . U P B 1
C28A C 0.0494(7) 0.0347(9) 0.41590(17) 0.044(2) Uani 0.529(10) 1 d . . P B 1
H28A H 0.117786 0.086757 0.406028 0.066 Uiso 0.529(10) 1 calc R U P B 1
H28B H 0.044942 -0.038712 0.417518 0.066 Uiso 0.529(10) 1 calc R U P B 1
H28C H -0.017007 0.025722 0.406265 0.066 Uiso 0.529(10) 1 calc R U P B 1
C28B C -0.0083(8) -0.0785(8) 0.43501(19) 0.044(2) Uani 0.471(10) 1 d . . P B 2
H28D H 0.042727 -0.088919 0.423126 0.066 Uiso 0.471(10) 1 calc R U P B 2
H28E H -0.022290 -0.124194 0.451186 0.066 Uiso 0.471(10) 1 calc R U P B 2
H28F H -0.079885 -0.102272 0.425768 0.066 Uiso 0.471(10) 1 calc R U P B 2
C29A C 0.0536(7) 0.1939(7) 0.44098(18) 0.042(2) Uani 0.529(10) 1 d . . P B 1
H29A H 0.121543 0.248478 0.431338 0.063 Uiso 0.529(10) 1 calc R U P B 1
H29B H -0.013446 0.181312 0.431029 0.063 Uiso 0.529(10) 1 calc R U P B 1
H29C H 0.052956 0.223381 0.458811 0.063 Uiso 0.529(10) 1 calc R U P B 1
C29B C 0.0611(8) 0.1142(10) 0.4169(2) 0.044(2) Uani 0.471(10) 1 d . . P B 2
H29D H 0.113214 0.105685 0.405007 0.067 Uiso 0.471(10) 1 calc R U P B 2
H29E H -0.012355 0.084321 0.408088 0.067 Uiso 0.471(10) 1 calc R U P B 2
H29F H 0.091388 0.194289 0.420999 0.067 Uiso 0.471(10) 1 calc R U P B 2
C30A C -0.0534(8) 0.0006(11) 0.4587(2) 0.046(2) Uani 0.529(10) 1 d . . P B 1
H30A H -0.051858 0.030300 0.476656 0.069 Uiso 0.529(10) 1 calc R U P B 1
H30B H -0.119472 -0.008317 0.448964 0.069 Uiso 0.529(10) 1 calc R U P B 1
H30C H -0.057523 -0.072750 0.460217 0.069 Uiso 0.529(10) 1 calc R U P B 1
C30B C -0.0339(11) 0.0624(14) 0.4613(2) 0.049(3) Uani 0.471(10) 1 d . . P B 2
H30D H -0.043079 0.020877 0.477957 0.073 Uiso 0.471(10) 1 calc R U P B 2
H30E H -0.003462 0.142553 0.465361 0.073 Uiso 0.471(10) 1 calc R U P B 2
H30F H -0.107205 0.032585 0.452450 0.073 Uiso 0.471(10) 1 calc R U P B 2
C31 C 0.2559(3) 0.0001(3) 0.52099(7) 0.0310(7) Uani 1 1 d . . . . .
C32 C 0.1344(3) -0.0903(4) 0.52874(9) 0.0385(9) Uani 1 1 d . . . . .
H32A H 0.102250 -0.147678 0.514650 0.058 Uiso 1 1 calc R U . . .
H32B H 0.088073 -0.054638 0.530839 0.058 Uiso 1 1 calc R U . . .
H32C H 0.135741 -0.125893 0.545648 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3028(4) 0.0877(4) 0.54351(8) 0.0406(9) Uani 1 1 d . . . . .
H33A H 0.255561 0.122454 0.545460 0.061 Uiso 1 1 calc R U . . .
H33B H 0.380128 0.146013 0.539150 0.061 Uiso 1 1 calc R U . . .
H33C H 0.302624 0.050783 0.560324 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3265(3) -0.0578(3) 0.51816(9) 0.0406(9) Uani 1 1 d . . . . .
H34A H 0.326419 -0.093467 0.535178 0.061 Uiso 1 1 calc R U . . .
H34B H 0.404147 -0.001601 0.513385 0.061 Uiso 1 1 calc R U . . .
H34C H 0.294185 -0.115356 0.504114 0.061 Uiso 1 1 calc R U . . .
C11B C 1.107(4) 0.561(4) 0.4597(9) 0.038(2) Uani 0.241(12) 1 d . U P A 2
C27B C 0.0469(18) 0.0490(12) 0.4430(4) 0.0340(18) Uani 0.471(10) 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O3 K1 O4 59.83(9) . . ?
O3 K1 O5 95.43(9) . . ?
O3 K1 O6 128.32(10) . . ?
O3 K1 O7 106.03(9) . . ?
O3 K1 N3 60.33(9) . . ?
O3 K1 N4 120.59(9) . . ?
O4 K1 O5 122.97(9) . . ?
O4 K1 N3 119.99(9) . . ?
O4 K1 N4 60.78(9) . . ?
O5 K1 N3 59.44(10) . . ?
O5 K1 N4 117.88(10) . . ?
O6 K1 O4 95.37(9) . . ?
O6 K1 O5 58.82(10) . . ?
O6 K1 O7 116.60(10) . . ?
O6 K1 N3 118.20(10) . . ?
O6 K1 N4 59.14(9) . . ?
O7 K1 O4 143.85(9) . . ?
O7 K1 O5 89.62(9) . . ?
O7 K1 N3 60.49(9) . . ?
O7 K1 N4 120.67(10) . . ?
O8 K1 O3 135.48(9) . . ?
O8 K1 O4 103.59(9) . . ?
O8 K1 O5 124.94(9) . . ?
O8 K1 O6 91.84(10) . . ?
O8 K1 O7 61.43(8) . . ?
O8 K1 N3 121.68(10) . . ?
O8 K1 N4 59.77(9) . . ?
N3 K1 N4 177.30(10) . . ?
C36 O3 K1 119.4(2) . . ?
C36 O3 C37 112.7(3) . . ?
C37 O3 K1 117.8(2) . . ?
C38 O4 K1 111.8(2) . . ?
C38 O4 C39 111.4(3) . . ?
C39 O4 K1 108.3(2) . . ?
C42 O5 K1 112.5(2) . . ?
C42 O5 C43 112.1(4) . . ?
C43 O5 K1 110.7(3) . . ?
C44 O6 K1 117.6(3) . . ?
C44 O6 C45 112.6(4) . . ?
C45 O6 K1 115.3(2) . . ?
C48 O7 K1 108.4(2) . . ?
C49 O7 K1 110.0(2) . . ?
C49 O7 C48 110.9(3) . . ?
C50 O8 K1 113.3(2) . . ?
C50 O8 C51 111.1(3) . . ?
C51 O8 K1 118.4(2) . . ?
C35 N3 K1 107.3(2) . . ?
C35 N3 C41 111.7(4) . . ?
C35 N3 C47 109.7(4) . . ?
C41 N3 K1 108.7(3) . . ?
C41 N3 C47 110.2(3) . . ?
C47 N3 K1 109.1(2) . . ?
C40 N4 K1 107.2(2) . . ?
C40 N4 C46 110.2(3) . . ?
C46 N4 K1 110.4(3) . . ?
C52 N4 K1 108.1(2) . . ?
C52 N4 C40 110.2(3) . . ?
C52 N4 C46 110.6(3) . . ?
N3 C35 H35A 108.5 . . ?
N3 C35 H35B 108.5 . . ?
N3 C35 C36 114.9(4) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
O3 C36 C35 108.4(4) . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O3 C37 H37A 110.0 . . ?
O3 C37 H37B 110.0 . . ?
O3 C37 C38 108.3(3) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O4 C38 C37 109.9(4) . . ?
O4 C38 H38A 109.7 . . ?
O4 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O4 C39 H39A 110.1 . . ?
O4 C39 H39B 110.1 . . ?
O4 C39 C40 108.1(3) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
N4 C40 C39 113.8(4) . . ?
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 109.1 . . ?
N3 C41 H41B 109.1 . . ?
N3 C41 C42 112.6(3) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
O5 C42 C41 107.3(4) . . ?
O5 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
O5 C43 H43A 110.1 . . ?
O5 C43 H43B 110.1 . . ?
O5 C43 C44 107.9(4) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
O6 C44 C43 109.2(4) . . ?
O6 C44 H44A 109.8 . . ?
O6 C44 H44B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O6 C45 H45A 109.9 . . ?
O6 C45 H45B 109.9 . . ?
O6 C45 C46 108.8(4) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N4 C46 C45 113.1(4) . . ?
N4 C46 H46A 109.0 . . ?
N4 C46 H46B 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
N3 C47 H47A 109.0 . . ?
N3 C47 H47B 109.0 . . ?
N3 C47 C48 113.0(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
O7 C48 C47 109.3(4) . . ?
O7 C48 H48A 109.8 . . ?
O7 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
O7 C49 H49A 109.7 . . ?
O7 C49 H49B 109.7 . . ?
O7 C49 C50 109.8(4) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
O8 C50 C49 108.5(3) . . ?
O8 C50 H50A 110.0 . . ?
O8 C50 H50B 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
O8 C51 H51A 109.9 . . ?
O8 C51 H51B 109.9 . . ?
O8 C51 C52 108.8(3) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
N4 C52 C51 112.6(4) . . ?
N4 C52 H52A 109.1 . . ?
N4 C52 H52B 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O1 P1 O2 81.00(12) . . ?
O1 P1 N1 84.57(13) . . ?
O1 P1 N2 131.48(14) . . ?
O2 P1 N1 144.27(15) . . ?
O2 P1 N2 83.89(13) . . ?
N2 P1 N1 81.57(14) . . ?
C1 O1 P1 113.5(2) . . ?
C22 O2 P1 112.7(2) . . ?
C2 N1 P1 112.3(2) . . ?
C2 N1 C15 128.3(3) . . ?
C15 N1 P1 117.7(2) . . ?
C16 N2 P1 117.6(2) . . ?
C16 N2 C21 129.9(3) . . ?
C21 N2 P1 112.3(2) . . ?
O1 C1 C2 113.9(3) . . ?
O1 C1 C6 124.1(3) . . ?
C6 C1 C2 121.8(3) . . ?
N1 C2 C1 109.8(3) . . ?
C3 C2 N1 130.0(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C11A 116.1(5) . . ?
C3 C4 C11B 126.8(15) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C11A 124.7(5) . . ?
C5 C4 C11B 113.6(14) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 116.2(3) . . ?
C1 C6 C7 121.7(3) . . ?
C5 C6 C7 122.1(3) . . ?
C8 C7 C6 111.8(3) . . ?
C8 C7 C9 107.6(3) . . ?
C9 C7 C6 109.9(3) . . ?
C10 C7 C6 109.6(3) . . ?
C10 C7 C8 108.6(3) . . ?
C10 C7 C9 109.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11A C12A 109.6(9) . . ?
C4 C11A C14A 111.4(7) . . ?
C12A C11A C14A 107.8(8) . . ?
C13A C11A C4 112.0(6) . . ?
C13A C11A C12A 108.1(8) . . ?
C13A C11A C14A 107.8(9) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
N1 C15 C16 110.7(3) . . ?
C20 C15 N1 129.4(3) . . ?
C20 C15 C16 119.9(3) . . ?
N2 C16 C15 110.6(3) . . ?
C17 C16 N2 129.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.7(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C21 C22 109.0(3) . . ?
C26 C21 N2 130.6(3) . . ?
C26 C21 C22 120.3(3) . . ?
O2 C22 C21 114.2(3) . . ?
O2 C22 C23 124.4(3) . . ?
C23 C22 C21 121.4(3) . . ?
C22 C23 C24 116.3(3) . . ?
C22 C23 C31 120.0(3) . . ?
C24 C23 C31 123.6(3) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 C23 124.0(3) . . ?
C25 C24 H24 118.0 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 C27A 125.2(6) . . ?
C24 C25 C27B 116.9(7) . . ?
C26 C25 C27A 116.2(6) . . ?
C26 C25 C27B 124.6(7) . . ?
C21 C26 C25 119.9(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28A C27A C25 106.8(10) . . ?
C28A C27A C29A 109.0(11) . . ?
C29A C27A C25 113.5(10) . . ?
C30A C27A C25 111.2(11) . . ?
C30A C27A C28A 108.8(12) . . ?
C30A C27A C29A 107.5(12) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
C23 C31 C32 111.2(3) . . ?
C33 C31 C23 108.8(3) . . ?
C33 C31 C32 107.7(3) . . ?
C34 C31 C23 110.4(3) . . ?
C34 C31 C32 108.3(3) . . ?
C34 C31 C33 110.3(3) . . ?
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 . . ?
C4 C11B C12B 108(3) . . ?
C13B C11B C4 105(3) . . ?
C13B C11B C12B 106(3) . . ?
C13B C11B C14B 119(4) . . ?
C14B C11B C4 108(3) . . ?
C14B C11B C12B 111(3) . . ?
C25 C27B C28B 113.5(12) . . ?
C29B C27B C25 111.4(12) . . ?
C29B C27B C28B 106.5(13) . . ?
C30B C27B C25 107.8(13) . . ?
C30B C27B C28B 108.3(14) . . ?
C30B C27B C29B 109.3(13) . . ?
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 O3 2.789(3) . ?
K1 O4 2.863(3) . ?
K1 O5 2.915(3) . ?
K1 O6 2.829(3) . ?
K1 O7 2.836(3) . ?
K1 O8 2.778(3) . ?
K1 N3 3.045(4) . ?
K1 N4 3.064(4) . ?
O3 C36 1.416(5) . ?
O3 C37 1.423(5) . ?
O4 C38 1.415(5) . ?
O4 C39 1.419(5) . ?
O5 C42 1.407(6) . ?
O5 C43 1.430(6) . ?
O6 C44 1.414(6) . ?
O6 C45 1.418(6) . ?
O7 C48 1.426(5) . ?
O7 C49 1.417(5) . ?
O8 C50 1.417(5) . ?
O8 C51 1.422(5) . ?
N3 C35 1.467(6) . ?
N3 C41 1.468(6) . ?
N3 C47 1.469(6) . ?
N4 C40 1.475(5) . ?
N4 C46 1.478(6) . ?
N4 C52 1.465(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.496(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.508(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.499(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.483(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.498(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.503(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.481(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
P1 O1 1.769(3) . ?
P1 O2 1.783(3) . ?
P1 N1 1.842(3) . ?
P1 N2 1.833(3) . ?
O1 C1 1.363(4) . ?
O2 C22 1.350(4) . ?
N1 C2 1.384(5) . ?
N1 C15 1.388(5) . ?
N2 C16 1.391(5) . ?
N2 C21 1.398(5) . ?
C1 C2 1.408(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C4 C5 1.389(6) . ?
C4 C11A 1.533(14) . ?
C4 C11B 1.59(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(5) . ?
C6 C7 1.539(5) . ?
C7 C8 1.530(5) . ?
C7 C9 1.535(5) . ?
C7 C10 1.526(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11A C12A 1.542(14) . ?
C11A C13A 1.516(12) . ?
C11A C14A 1.546(12) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C12B C11B 1.61(5) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B C11B 1.44(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B C11B 1.48(6) . ?
C15 C16 1.419(5) . ?
C15 C20 1.384(5) . ?
C16 C17 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(5) . ?
C21 C26 1.390(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.404(5) . ?
C23 C31 1.535(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 C26 1.403(5) . ?
C25 C27A 1.55(2) . ?
C25 C27B 1.54(2) . ?
C26 H26 0.9500 . ?
C27A C28A 1.523(18) . ?
C27A C29A 1.533(14) . ?
C27A C30A 1.518(19) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C28B C27B 1.568(17) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29B C27B 1.53(2) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B C27B 1.52(2) . ?
C31 C32 1.546(5) . ?
C31 C33 1.532(6) . ?
C31 C34 1.532(6) . ?
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 . ?
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 O3 C36 C35 -49.5(5) . . . . ?
K1 O3 C37 C38 43.4(4) . . . . ?
K1 O4 C38 C37 53.4(4) . . . . ?
K1 O4 C39 C40 -67.6(3) . . . . ?
K1 O5 C42 C41 -60.3(4) . . . . ?
K1 O5 C43 C44 56.7(5) . . . . ?
K1 O6 C44 C43 43.8(5) . . . . ?
K1 O6 C45 C46 -61.2(4) . . . . ?
K1 O7 C48 C47 -68.2(4) . . . . ?
K1 O7 C49 C50 52.2(4) . . . . ?
K1 O8 C50 C49 50.0(4) . . . . ?
K1 O8 C51 C52 -54.0(4) . . . . ?
K1 N3 C35 C36 -44.1(4) . . . . ?
K1 N3 C41 C42 -44.1(4) . . . . ?
K1 N3 C47 C48 -30.2(4) . . . . ?
K1 N4 C40 C39 -34.5(4) . . . . ?
K1 N4 C46 C45 -34.7(4) . . . . ?
K1 N4 C52 C51 -43.2(4) . . . . ?
O3 C37 C38 O4 -65.0(5) . . . . ?
O4 C39 C40 N4 72.6(5) . . . . ?
O5 C43 C44 O6 -67.8(5) . . . . ?
O6 C45 C46 N4 64.5(5) . . . . ?
O7 C49 C50 O8 -70.9(4) . . . . ?
O8 C51 C52 N4 66.0(4) . . . . ?
N3 C35 C36 O3 64.2(5) . . . . ?
N3 C41 C42 O5 73.1(5) . . . . ?
N3 C47 C48 O7 68.8(5) . . . . ?
C35 N3 C41 C42 -162.3(4) . . . . ?
C35 N3 C47 C48 87.2(4) . . . . ?
C36 O3 C37 C38 -171.3(4) . . . . ?
C37 O3 C36 C35 165.8(4) . . . . ?
C38 O4 C39 C40 169.0(3) . . . . ?
C39 O4 C38 C37 174.7(3) . . . . ?
C40 N4 C46 C45 83.6(5) . . . . ?
C40 N4 C52 C51 -160.1(4) . . . . ?
C41 N3 C35 C36 74.9(5) . . . . ?
C41 N3 C47 C48 -149.5(4) . . . . ?
C42 O5 C43 C44 -176.8(4) . . . . ?
C43 O5 C42 C41 174.1(4) . . . . ?
C44 O6 C45 C46 160.2(4) . . . . ?
C45 O6 C44 C43 -178.6(4) . . . . ?
C46 N4 C40 C39 -154.7(4) . . . . ?
C46 N4 C52 C51 77.8(4) . . . . ?
C47 N3 C35 C36 -162.6(4) . . . . ?
C47 N3 C41 C42 75.5(5) . . . . ?
C48 O7 C49 C50 172.2(3) . . . . ?
C49 O7 C48 C47 170.9(4) . . . . ?
C50 O8 C51 C52 172.3(3) . . . . ?
C51 O8 C50 C49 -173.7(3) . . . . ?
C52 N4 C40 C39 83.0(4) . . . . ?
C52 N4 C46 C45 -154.3(4) . . . . ?
P1 O1 C1 C2 -16.4(4) . . . . ?
P1 O1 C1 C6 166.7(3) . . . . ?
P1 O2 C22 C21 21.5(4) . . . . ?
P1 O2 C22 C23 -157.5(3) . . . . ?
P1 N1 C2 C1 17.6(4) . . . . ?
P1 N1 C2 C3 -162.7(4) . . . . ?
P1 N1 C15 C16 -6.9(4) . . . . ?
P1 N1 C15 C20 171.5(4) . . . . ?
P1 N2 C16 C15 12.4(4) . . . . ?
P1 N2 C16 C17 -168.3(3) . . . . ?
P1 N2 C21 C22 -17.6(4) . . . . ?
P1 N2 C21 C26 159.2(4) . . . . ?
O1 P1 O2 C22 -158.9(3) . . . . ?
O1 P1 N1 C2 -21.9(3) . . . . ?
O1 P1 N1 C15 144.3(3) . . . . ?
O1 P1 N2 C16 -88.0(3) . . . . ?
O1 P1 N2 C21 96.3(3) . . . . ?
O1 C1 C2 N1 -1.3(5) . . . . ?
O1 C1 C2 C3 178.9(3) . . . . ?
O1 C1 C6 C5 179.9(3) . . . . ?
O1 C1 C6 C7 0.2(6) . . . . ?
O2 P1 O1 C1 168.3(3) . . . . ?
O2 P1 N1 C2 -88.3(3) . . . . ?
O2 P1 N1 C15 78.0(4) . . . . ?
O2 P1 N2 C16 -160.3(3) . . . . ?
O2 P1 N2 C21 24.0(2) . . . . ?
O2 C22 C23 C24 179.2(3) . . . . ?
O2 C22 C23 C31 2.6(5) . . . . ?
N1 P1 O1 C1 21.1(3) . . . . ?
N1 P1 O2 C22 -91.5(3) . . . . ?
N1 P1 N2 C16 -13.0(3) . . . . ?
N1 P1 N2 C21 171.3(3) . . . . ?
N1 C2 C3 C4 -177.9(4) . . . . ?
N1 C15 C16 N2 -3.3(4) . . . . ?
N1 C15 C16 C17 177.3(3) . . . . ?
N1 C15 C20 C19 -177.4(4) . . . . ?
N2 P1 O1 C1 94.8(3) . . . . ?
N2 P1 O2 C22 -25.2(2) . . . . ?
N2 P1 N1 C2 -155.3(3) . . . . ?
N2 P1 N1 C15 10.9(3) . . . . ?
N2 C16 C17 C18 -179.5(4) . . . . ?
N2 C21 C22 O2 -2.1(4) . . . . ?
N2 C21 C22 C23 176.9(3) . . . . ?
N2 C21 C26 C25 -176.8(4) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C1 C6 C7 C8 175.4(3) . . . . ?
C1 C6 C7 C9 56.0(5) . . . . ?
C1 C6 C7 C10 -64.1(4) . . . . ?
C2 N1 C15 C16 156.8(4) . . . . ?
C2 N1 C15 C20 -24.8(7) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
C2 C1 C6 C7 -176.5(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 C3 C4 C11A -177.1(6) . . . . ?
C2 C3 C4 C11B 174(2) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C3 C4 C11A C12A -65.5(7) . . . . ?
C3 C4 C11A C13A 54.6(10) . . . . ?
C3 C4 C11A C14A 175.3(7) . . . . ?
C3 C4 C11B C12B -112(2) . . . . ?
C3 C4 C11B C13B 0(4) . . . . ?
C3 C4 C11B C14B 128(2) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
C5 C4 C11A C12A 116.6(7) . . . . ?
C5 C4 C11A C13A -123.3(7) . . . . ?
C5 C4 C11A C14A -2.6(11) . . . . ?
C5 C4 C11B C12B 61(3) . . . . ?
C5 C4 C11B C13B 173(2) . . . . ?
C5 C4 C11B C14B -59(3) . . . . ?
C5 C6 C7 C8 -4.3(5) . . . . ?
C5 C6 C7 C9 -123.7(4) . . . . ?
C5 C6 C7 C10 116.2(4) . . . . ?
C6 C1 C2 N1 175.7(3) . . . . ?
C6 C1 C2 C3 -4.1(6) . . . . ?
C11A C4 C5 C6 176.1(6) . . . . ?
C15 N1 C2 C1 -146.9(4) . . . . ?
C15 N1 C2 C3 32.9(7) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 N2 C21 C22 167.4(3) . . . . ?
C16 N2 C21 C26 -15.8(7) . . . . ?
C16 C15 C20 C19 0.8(6) . . . . ?
C16 C17 C18 C19 2.0(6) . . . . ?
C17 C18 C19 C20 -2.4(7) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C20 C15 C16 N2 178.2(4) . . . . ?
C20 C15 C16 C17 -1.2(6) . . . . ?
C21 N2 C16 C15 -172.8(3) . . . . ?
C21 N2 C16 C17 6.5(7) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C21 C22 C23 C31 -176.3(3) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C22 C23 C31 C32 179.6(3) . . . . ?
C22 C23 C31 C33 61.1(4) . . . . ?
C22 C23 C31 C34 -60.2(4) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C23 C24 C25 C27A -172.4(7) . . . . ?
C23 C24 C25 C27B 172.2(7) . . . . ?
C24 C23 C31 C32 3.2(5) . . . . ?
C24 C23 C31 C33 -115.3(4) . . . . ?
C24 C23 C31 C34 123.5(4) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C24 C25 C27A C28A -117.3(9) . . . . ?
C24 C25 C27A C29A 122.6(9) . . . . ?
C24 C25 C27A C30A 1.2(14) . . . . ?
C24 C25 C27B C28B -55.6(14) . . . . ?
C24 C25 C27B C29B -175.7(8) . . . . ?
C24 C25 C27B C30B 64.4(12) . . . . ?
C26 C21 C22 O2 -179.2(3) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C26 C25 C27A C28A 70.9(9) . . . . ?
C26 C25 C27A C29A -49.2(12) . . . . ?
C26 C25 C27A C30A -170.6(9) . . . . ?
C26 C25 C27B C28B 116.8(10) . . . . ?
C26 C25 C27B C29B -3.3(14) . . . . ?
C26 C25 C27B C30B -123.2(11) . . . . ?
C27A C25 C26 C21 173.2(6) . . . . ?
C31 C23 C24 C25 176.7(4) . . . . ?
C11B C4 C5 C6 -175.3(19) . . . . ?
C27B C25 C26 C21 -171.5(7) . . . . ?
