#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717333.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_7717333
loop_
_publ_author_name
'Fener, Benjamin E.'
'Schüler, Philipp'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C88 H120 K4 O8 P4'
_chemical_formula_sum            'C88 H120 K4 O8 P4'
_chemical_formula_weight         1586.11
_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             2022-05-05
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.732(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3077(17)
_cell_length_b                   24.744(2)
_cell_length_c                   19.1812(17)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.50
_cell_volume                     9163.1(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71432
_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         29.260
_diffrn_reflns_theta_min         1.700
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.6946
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12445
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0460
_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)+(0.0470P)²+12.7793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9336
_reflns_number_total             12445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           bn00201_0m
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_database_code               7717333
_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_max   0.946
_shelx_estimated_absorpt_t_min   0.901
_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
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
3. Others
 Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(C32B)=Sof(H32B)=
 Sof(C33B)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30A(H30A),
 C30B(H30B), C32A(H32A), C32B(H32B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F),
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C36B(H36D,
 H36E,H36F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-05-03
_olex2_date_sample_submission    2022-05-02
_olex2_submission_special_instructions 'No special instructions were received'
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
K1 K 0.55422(2) 0.69264(2) 0.66400(2) 0.02459(9) Uani 1 1 d . . . . .
K2 K 0.58222(2) 0.80128(2) 0.80119(2) 0.02405(9) Uani 1 1 d . . . . .
P1 P 0.56117(2) 0.85793(2) 0.63942(2) 0.02223(10) Uani 1 1 d . . . . .
P2 P 0.60403(2) 0.63626(2) 0.81555(3) 0.02760(11) Uani 1 1 d . . . . .
O1 O 0.55383(6) 0.79749(5) 0.66211(6) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.58270(6) 0.69630(5) 0.80109(7) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.66347(8) 0.64523(7) 0.60452(9) 0.0509(4) Uani 1 1 d . . . . .
O4 O 0.66144(9) 0.84337(7) 0.90110(9) 0.0524(4) Uani 1 1 d . . . . .
C1 C 0.64953(9) 0.87879(7) 0.67332(9) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.71097(9) 0.84979(8) 0.65904(9) 0.0281(4) Uani 1 1 d . . . . .
C3 C 0.77397(10) 0.86602(9) 0.68887(11) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.814603 0.846037 0.678610 0.043 Uiso 1 1 calc R U . . .
C4 C 0.77929(11) 0.91038(10) 0.73303(11) 0.0405(5) Uani 1 1 d . . . . .
C5 C 0.71896(11) 0.93794(9) 0.74794(10) 0.0376(5) Uani 1 1 d . . . . .
H5 H 0.721362 0.968307 0.778186 0.045 Uiso 1 1 calc R U . . .
C6 C 0.65448(10) 0.92275(8) 0.72011(10) 0.0294(4) Uani 1 1 d . . . . .
C7 C 0.71117(10) 0.80064(8) 0.61313(11) 0.0328(4) Uani 1 1 d . . . . .
H7A H 0.757703 0.784821 0.613075 0.049 Uiso 1 1 calc R U . . .
H7B H 0.697819 0.810957 0.565493 0.049 Uiso 1 1 calc R U . . .
H7C H 0.678124 0.774073 0.630845 0.049 Uiso 1 1 calc R U . . .
C8 C 0.84808(12) 0.92686(13) 0.76495(13) 0.0574(7) Uani 1 1 d . . . . .
H8A H 0.858966 0.903327 0.804695 0.086 Uiso 1 1 calc R U . . .
H8B H 0.845467 0.964438 0.780824 0.086 Uiso 1 1 calc R U . . .
H8C H 0.884425 0.923494 0.730006 0.086 Uiso 1 1 calc R U . . .
C9 C 0.59240(11) 0.95451(9) 0.74414(12) 0.0395(5) Uani 1 1 d . . . . .
H9A H 0.564309 0.965335 0.703580 0.059 Uiso 1 1 calc R U . . .
H9B H 0.608097 0.986805 0.769346 0.059 Uiso 1 1 calc R U . . .
H9C H 0.564518 0.932006 0.775083 0.059 Uiso 1 1 calc R U . . .
C10 C 0.57603(8) 0.86251(7) 0.54333(9) 0.0230(3) Uani 1 1 d . . . . .
C11 C 0.57561(9) 0.81922(8) 0.49534(10) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.58560(10) 0.82950(8) 0.42444(10) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.587561 0.799703 0.393298 0.038 Uiso 1 1 calc R U . . .
C13 C 0.59278(9) 0.88112(9) 0.39758(10) 0.0315(4) Uani 1 1 d . . . . .
C14 C 0.58804(9) 0.92375(8) 0.44407(10) 0.0302(4) Uani 1 1 d . . . . .
H14 H 0.590575 0.959686 0.426838 0.036 Uiso 1 1 calc R U . . .
C15 C 0.57966(8) 0.91555(7) 0.51533(9) 0.0256(4) Uani 1 1 d . . . . .
C16 C 0.56318(12) 0.76087(8) 0.51528(11) 0.0374(5) Uani 1 1 d . . . . .
H16A H 0.520333 0.758211 0.541921 0.056 Uiso 1 1 calc R U . . .
H16B H 0.602137 0.747785 0.543850 0.056 Uiso 1 1 calc R U . . .
H16C H 0.559007 0.738825 0.472990 0.056 Uiso 1 1 calc R U . . .
C17 C 0.60172(11) 0.89073(11) 0.32025(11) 0.0432(5) Uani 1 1 d . . . . .
H17A H 0.612664 0.856467 0.297244 0.065 Uiso 1 1 calc R U . . .
H17B H 0.639572 0.916444 0.313117 0.065 Uiso 1 1 calc R U . . .
H17C H 0.558713 0.905480 0.300356 0.065 Uiso 1 1 calc R U . . .
C18 C 0.57344(11) 0.96453(8) 0.56109(11) 0.0339(4) Uani 1 1 d . . . . .
H18A H 0.532103 0.961195 0.589896 0.051 Uiso 1 1 calc R U . . .
H18B H 0.569536 0.996950 0.531948 0.051 Uiso 1 1 calc R U . . .
H18C H 0.614612 0.967406 0.591265 0.051 Uiso 1 1 calc R U . . .
C19 C 0.69860(9) 0.63217(7) 0.83670(9) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.74700(9) 0.67358(8) 0.82396(10) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.81762(9) 0.66360(8) 0.83523(10) 0.0304(4) Uani 1 1 d . . . . .
H21 H 0.849462 0.692371 0.828713 0.037 Uiso 1 1 calc R U . . .
C22 C 0.84302(9) 0.61372(9) 0.85542(10) 0.0323(4) Uani 1 1 d . . . . .
C23 C 0.79562(10) 0.57273(9) 0.86476(10) 0.0338(4) Uani 1 1 d . . . . .
H23 H 0.811913 0.537785 0.877267 0.041 Uiso 1 1 calc R U . . .
C24 C 0.72453(9) 0.58095(8) 0.85643(10) 0.0285(4) Uani 1 1 d . . . . .
C25 C 0.72804(10) 0.72957(8) 0.79855(13) 0.0372(5) Uani 1 1 d . . . . .
H25A H 0.704147 0.749133 0.835597 0.056 Uiso 1 1 calc R U . . .
H25B H 0.697466 0.726706 0.757545 0.056 Uiso 1 1 calc R U . . .
H25C H 0.770217 0.749152 0.786061 0.056 Uiso 1 1 calc R U . . .
C26 C 0.91990(10) 0.60448(11) 0.86591(12) 0.0443(6) Uani 1 1 d . . . . .
H26A H 0.929657 0.596912 0.915210 0.066 Uiso 1 1 calc R U . . .
H26B H 0.945313 0.636874 0.851733 0.066 Uiso 1 1 calc R U . . .
H26C H 0.934545 0.573676 0.837566 0.066 Uiso 1 1 calc R U . . .
C27 C 0.67771(11) 0.53340(8) 0.86904(13) 0.0414(5) Uani 1 1 d . . . . .
H27A H 0.705445 0.500285 0.871810 0.062 Uiso 1 1 calc R U . . .
H27B H 0.644029 0.530351 0.830580 0.062 Uiso 1 1 calc R U . . .
H27C H 0.653159 0.538611 0.912935 0.062 Uiso 1 1 calc R U . . .
C28A C 0.5662(7) 0.6188(5) 0.8962(6) 0.0252(18) Uani 0.61(2) 1 d . U P A 1
C28B C 0.5668(10) 0.6270(7) 0.9130(8) 0.019(2) Uani 0.39(2) 1 d . U P A 2
C29A C 0.5140(4) 0.5782(3) 0.9001(6) 0.0283(16) Uani 0.61(2) 1 d . U P A 1
C29B C 0.5175(8) 0.5864(6) 0.9232(8) 0.030(2) Uani 0.39(2) 1 d . U P A 2
C30A C 0.4818(5) 0.5676(4) 0.9630(7) 0.0378(18) Uani 0.61(2) 1 d . U P A 1
H30A H 0.447643 0.539929 0.964288 0.045 Uiso 0.61(2) 1 calc R U P A 1
C30B C 0.4888(6) 0.5783(6) 0.9887(8) 0.034(3) Uani 0.39(2) 1 d . U P A 2
H30B H 0.456148 0.550022 0.994755 0.040 Uiso 0.39(2) 1 calc R U P A 2
C31A C 0.4972(4) 0.5954(4) 1.0239(6) 0.038(2) Uani 0.61(2) 1 d . U P A 1
C31B C 0.5067(9) 0.6103(7) 1.0446(8) 0.037(3) Uani 0.39(2) 1 d . U P A 2
C32A C 0.5465(6) 0.6371(5) 1.0197(6) 0.0378(18) Uani 0.61(2) 1 d . U P A 1
H32A H 0.557482 0.657261 1.060465 0.045 Uiso 0.61(2) 1 calc R U P A 1
C32B C 0.5537(10) 0.6496(7) 1.0361(8) 0.035(2) Uani 0.39(2) 1 d . U P A 2
H32B H 0.566454 0.671696 1.074636 0.041 Uiso 0.39(2) 1 calc R U P A 2
C33A C 0.5805(8) 0.6500(6) 0.9565(7) 0.028(2) Uani 0.61(2) 1 d . U P A 1
C33B C 0.5839(14) 0.6584(10) 0.9715(11) 0.028(3) Uani 0.39(2) 1 d . U P A 2
C34A C 0.4917(5) 0.5471(4) 0.8364(7) 0.0413(18) Uani 0.61(2) 1 d . . P A 1
H34A H 0.455601 0.521172 0.848926 0.062 Uiso 0.61(2) 1 calc R U P A 1
H34B H 0.531582 0.527638 0.817611 0.062 Uiso 0.61(2) 1 calc R U P A 1
H34C H 0.473543 0.572176 0.801139 0.062 Uiso 0.61(2) 1 calc R U P A 1
C34B C 0.4896(7) 0.5501(6) 0.8637(9) 0.038(3) Uani 0.39(2) 1 d . . P A 2
H34D H 0.464586 0.572385 0.829435 0.057 Uiso 0.39(2) 1 calc R U P A 2
H34E H 0.458179 0.522963 0.882780 0.057 Uiso 0.39(2) 1 calc R U P A 2
H34F H 0.528436 0.531986 0.840966 0.057 Uiso 0.39(2) 1 calc R U P A 2
C35A C 0.4610(6) 0.5836(5) 1.0917(7) 0.065(3) Uani 0.61(2) 1 d . . P A 1
H35A H 0.494971 0.583661 1.130062 0.097 Uiso 0.61(2) 1 calc R U P A 1
H35B H 0.438613 0.548112 1.088839 0.097 Uiso 0.61(2) 1 calc R U P A 1
H35C H 0.425920 0.611414 1.100040 0.097 Uiso 0.61(2) 1 calc R U P A 1
C35B C 0.4715(9) 0.6022(8) 1.1151(8) 0.063(4) Uani 0.39(2) 1 d . . P A 2
H35D H 0.503347 0.583459 1.147130 0.094 Uiso 0.39(2) 1 calc R U P A 2
H35E H 0.429486 0.580533 1.108497 0.094 Uiso 0.39(2) 1 calc R U P A 2
H35F H 0.459312 0.637471 1.134663 0.094 Uiso 0.39(2) 1 calc R U P A 2
C36A C 0.6302(6) 0.7017(8) 0.9632(9) 0.036(3) Uani 0.61(2) 1 d . . P A 1
H36A H 0.614262 0.729824 0.930794 0.055 Uiso 0.61(2) 1 calc R U P A 1
H36B H 0.677709 0.691269 0.951832 0.055 Uiso 0.61(2) 1 calc R U P A 1
H36C H 0.629008 0.715571 1.011000 0.055 Uiso 0.61(2) 1 calc R U P A 1
C36B C 0.6339(11) 0.6978(12) 0.9583(15) 0.040(5) Uani 0.39(2) 1 d . . P A 2
H36D H 0.679115 0.680477 0.952562 0.061 Uiso 0.39(2) 1 calc R U P A 2
H36E H 0.636305 0.723128 0.997587 0.061 Uiso 0.39(2) 1 calc R U P A 2
H36F H 0.621375 0.717456 0.915654 0.061 Uiso 0.39(2) 1 calc R U P A 2
C37 C 0.6906(2) 0.64599(13) 0.53598(18) 0.0831(11) Uani 1 1 d . . . B 1
H37A H 0.726652 0.674275 0.532264 0.100 Uiso 1 1 calc R U . B 1
H37B H 0.653294 0.654047 0.501663 0.100 Uiso 1 1 calc R U . B 1
C38 C 0.72089(14) 0.59206(12) 0.52173(14) 0.0584(7) Uani 1 1 d . . . B 1
H38A H 0.768679 0.595536 0.504172 0.070 Uiso 1 1 calc R U . B 1
H38B H 0.692515 0.572177 0.486858 0.070 Uiso 1 1 calc R U . B 1
C39 C 0.72058(13) 0.56332(11) 0.59157(15) 0.0561(7) Uani 1 1 d . . . B 1
H39A H 0.684621 0.534819 0.592429 0.067 Uiso 1 1 calc R U . B 1
H39B H 0.766255 0.546841 0.602076 0.067 Uiso 1 1 calc R U . B 1
C40 C 0.70453(14) 0.60774(14) 0.64240(15) 0.0688(9) Uani 1 1 d . . . B 1
H40A H 0.678807 0.593367 0.682687 0.083 Uiso 1 1 calc R U . B 1
H40B H 0.747695 0.625006 0.659700 0.083 Uiso 1 1 calc R U . B 1
C41 C 0.73645(13) 0.85011(11) 0.90550(16) 0.0583(7) Uani 1 1 d . . . . .
H41A H 0.756370 0.851845 0.858252 0.070 Uiso 1 1 calc R U . . .
H41B H 0.757869 0.819431 0.930926 0.070 Uiso 1 1 calc R U . . .
C42 C 0.74925(13) 0.90174(11) 0.94373(15) 0.0565(7) Uani 1 1 d . . . . .
H42A H 0.782380 0.924746 0.918248 0.068 Uiso 1 1 calc R U . . .
H42B H 0.768176 0.894561 0.991040 0.068 Uiso 1 1 calc R U . . .
C43 C 0.67995(13) 0.92852(10) 0.94761(13) 0.0513(6) Uani 1 1 d . . . . .
H43A H 0.671390 0.952309 0.906901 0.062 Uiso 1 1 calc R U . . .
H43B H 0.675561 0.949893 0.990958 0.062 Uiso 1 1 calc R U . . .
C44 C 0.63188(14) 0.88106(15) 0.94713(15) 0.0706(9) Uani 1 1 d . . . . .
H44A H 0.628085 0.865506 0.994484 0.085 Uiso 1 1 calc R U . . .
H44B H 0.585124 0.891877 0.930569 0.085 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
K2 K1 K2 58.267(13) . 2_656 ?
P2 K1 K2 69.215(13) 2_656 2_656 ?
P2 K1 K2 109.342(15) . 2_656 ?
P2 K1 K2 69.938(14) . . ?
P2 K1 K2 109.402(14) 2_656 . ?
P2 K1 P2 88.706(17) . 2_656 ?
P2 K1 C29B 51.4(2) 2_656 2_656 ?
P2 K1 C29B 102.4(3) . 2_656 ?
O1 K1 K2 45.45(3) . 2_656 ?
O1 K1 K2 45.72(3) . . ?
O1 K1 P2 115.39(3) . . ?
O1 K1 P2 114.27(3) . 2_656 ?
O1 K1 O2 88.88(4) . . ?
O1 K1 O2 88.15(4) . 2_656 ?
O1 K1 O3 115.71(5) . . ?
O1 K1 C28A 124.8(2) . 2_656 ?
O1 K1 C28B 120.0(3) . 2_656 ?
O1 K1 C29A 147.02(19) . 2_656 ?
O1 K1 C29B 139.9(3) . 2_656 ?
O2 K1 K2 43.16(3) . . ?
O2 K1 K2 86.46(3) . 2_656 ?
O2 K1 K2 42.71(3) 2_656 2_656 ?
O2 K1 K2 86.35(3) 2_656 . ?
O2 K1 P2 27.06(3) 2_656 2_656 ?
O2 K1 P2 94.27(3) . 2_656 ?
O2 K1 P2 27.26(3) . . ?
O2 K1 P2 93.94(3) 2_656 . ?
O2 K1 O2 86.88(4) . 2_656 ?
O2 K1 O3 106.23(5) . . ?
O2 K1 C28A 53.2(2) 2_656 2_656 ?
O2 K1 C28A 121.2(2) . 2_656 ?
O2 K1 C28B 127.6(3) . 2_656 ?
O2 K1 C28B 55.0(3) 2_656 2_656 ?
O2 K1 C29A 117.6(2) . 2_656 ?
O2 K1 C29A 75.01(15) 2_656 2_656 ?
O2 K1 C29B 76.0(3) 2_656 2_656 ?
O2 K1 C29B 125.8(3) . 2_656 ?
O3 K1 K2 158.17(4) . 2_656 ?
O3 K1 K2 119.94(4) . . ?
O3 K1 P2 88.19(4) . . ?
O3 K1 P2 125.80(4) . 2_656 ?
O3 K1 O2 152.40(5) . 2_656 ?
O3 K1 C28A 99.8(2) . 2_656 ?
O3 K1 C28B 98.9(3) . 2_656 ?
O3 K1 C29A 77.39(15) . 2_656 ?
O3 K1 C29B 76.7(3) . 2_656 ?
C28A K1 K2 139.4(2) 2_656 . ?
C28A K1 K2 88.0(2) 2_656 2_656 ?
C28A K1 P2 31.2(2) 2_656 2_656 ?
C28A K1 P2 106.1(2) 2_656 . ?
C28A K1 C28B 6.8(3) 2_656 2_656 ?
C28A K1 C29A 25.1(3) 2_656 2_656 ?
C28A K1 C29B 23.3(3) 2_656 2_656 ?
C28B K1 K2 141.1(3) 2_656 . ?
C28B K1 P2 112.9(3) 2_656 . ?
C28B K1 C29B 24.2(4) 2_656 2_656 ?
C29A K1 K2 154.82(19) 2_656 . ?
C29A K1 K2 112.91(14) 2_656 2_656 ?
C29A K1 P2 48.94(15) 2_656 2_656 ?
C29A K1 P2 94.2(2) 2_656 . ?
C29A K1 C29B 8.29(16) 2_656 2_656 ?
C29B K1 K2 160.4(2) 2_656 . ?
K1 K2 K1 62.056(13) . 2_656 ?
K2 K2 K1 60.424(10) 2_656 2_656 ?
K2 K2 K1 61.308(10) 2_656 . ?
P1 K2 K1 69.984(13) 2_656 2_656 ?
P1 K2 K1 115.163(15) 2_656 . ?
P1 K2 K1 111.806(14) . 2_656 ?
P1 K2 K1 69.357(13) . . ?
P1 K2 K2 57.983(13) 2_656 2_656 ?
P1 K2 K2 55.232(12) . 2_656 ?
P1 K2 P1 92.768(16) 2_656 . ?
P1 K2 C1 109.82(3) 2_656 . ?
O1 K2 K1 91.46(3) 2_656 . ?
O1 K2 K1 43.11(3) . . ?
O1 K2 K1 90.94(3) . 2_656 ?
O1 K2 K1 42.64(3) 2_656 2_656 ?
O1 K2 K2 47.18(3) . 2_656 ?
O1 K2 K2 46.92(3) 2_656 2_656 ?
O1 K2 P1 26.45(3) . . ?
O1 K2 P1 101.12(3) . 2_656 ?
O1 K2 P1 27.87(3) 2_656 2_656 ?
O1 K2 P1 98.29(3) 2_656 . ?
O1 K2 O1 93.97(4) . 2_656 ?
O1 K2 C1 125.85(4) 2_656 . ?
O1 K2 C1 51.91(4) . . ?
O2 K2 K1 45.61(3) . 2_656 ?
O2 K2 K1 44.90(3) . . ?
O2 K2 K2 90.15(3) . 2_656 ?
O2 K2 P1 115.20(3) . 2_656 ?
O2 K2 P1 114.14(3) . . ?
O2 K2 O1 88.24(4) . 2_656 ?
O2 K2 O1 88.02(4) . . ?
O2 K2 O4 113.05(5) . . ?
O2 K2 C1 124.37(4) . . ?
O4 K2 K1 148.82(4) . . ?
O4 K2 K1 122.82(4) . 2_656 ?
O4 K2 K2 149.83(4) . 2_656 ?
O4 K2 P1 123.72(4) . . ?
O4 K2 P1 93.56(4) . 2_656 ?
O4 K2 O1 112.06(5) . 2_656 ?
O4 K2 O1 146.16(5) . . ?
O4 K2 C1 94.46(5) . . ?
C1 K2 K1 87.22(3) . . ?
C1 K2 K1 142.69(3) . 2_656 ?
C1 K2 K2 87.16(3) . 2_656 ?
C1 K2 P1 32.22(3) . . ?
K2 P1 K2 66.787(14) 2_656 . ?
O1 P1 K2 54.67(5) . 2_656 ?
O1 P1 K2 50.71(5) . . ?
O1 P1 C1 104.48(7) . . ?
O1 P1 C10 110.33(7) . . ?
C1 P1 K2 138.66(6) . 2_656 ?
C1 P1 K2 72.77(5) . . ?
C10 P1 K2 154.01(6) . . ?
C10 P1 K2 120.18(5) . 2_656 ?
C10 P1 C1 99.97(7) . . ?
K1 P2 K1 71.331(15) . 2_656 ?
O2 P2 K1 51.67(5) . . ?
O2 P2 K1 52.69(4) . 2_656 ?
O2 P2 C19 110.13(8) . . ?
O2 P2 C28A 106.0(4) . . ?
O2 P2 C28B 100.1(5) . . ?
C19 P2 K1 151.41(6) . 2_656 ?
C19 P2 K1 118.65(6) . . ?
C19 P2 C28B 98.7(6) . . ?
C28A P2 K1 67.5(4) . 2_656 ?
C28A P2 K1 137.8(4) . . ?
C28A P2 C19 102.1(4) . . ?
C28B P2 K1 138.2(6) . . ?
K1 O1 K2 91.91(4) . 2_656 ?
K1 O1 K2 91.16(4) . . ?
K2 O1 K2 85.90(4) . 2_656 ?
P1 O1 K1 163.62(7) . . ?
P1 O1 K2 102.84(6) . . ?
P1 O1 K2 97.46(6) . 2_656 ?
K1 O2 K1 92.99(4) . 2_656 ?
K2 O2 K1 91.94(4) . . ?
K2 O2 K1 91.68(4) . 2_656 ?
P2 O2 K1 101.07(6) . . ?
P2 O2 K1 100.25(6) . 2_656 ?
P2 O2 K2 161.76(7) . . ?
C37 O3 K1 133.55(17) . . ?
C40 O3 K1 120.46(15) . . ?
C40 O3 C37 105.8(2) . . ?
C41 O4 K2 130.55(15) . . ?
C44 O4 K2 118.57(15) . . ?
C44 O4 C41 107.31(19) . . ?
P1 C1 K2 75.01(5) . . ?
C2 C1 K2 100.56(11) . . ?
C2 C1 P1 123.34(14) . . ?
C6 C1 K2 89.96(11) . . ?
C6 C1 P1 118.85(14) . . ?
C6 C1 C2 117.58(16) . . ?
C1 C2 C7 122.16(16) . . ?
C3 C2 C1 120.16(18) . . ?
C3 C2 C7 117.67(18) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C8 121.2(2) . . ?
C5 C4 C3 117.38(18) . . ?
C5 C4 C8 121.4(2) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C9 123.17(17) . . ?
C5 C6 C1 120.12(19) . . ?
C5 C6 C9 116.69(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 126.58(13) . . ?
C11 C10 C15 117.02(16) . . ?
C15 C10 P1 115.93(13) . . ?
C10 C11 C16 123.95(16) . . ?
C12 C11 C10 119.72(17) . . ?
C12 C11 C16 116.31(17) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.02(19) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 117.08(17) . . ?
C12 C13 C17 121.5(2) . . ?
C14 C13 C17 121.36(19) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.01(18) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C18 121.33(16) . . ?
C14 C15 C10 120.83(17) . . ?
C14 C15 C18 117.83(17) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 124.82(13) . . ?
C20 C19 C24 117.70(16) . . ?
C24 C19 P2 116.68(14) . . ?
C19 C20 C25 124.28(15) . . ?
C21 C20 C19 119.44(17) . . ?
C21 C20 C25 116.28(17) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.85(18) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C26 121.1(2) . . ?
C23 C22 C21 117.35(17) . . ?
C23 C22 C26 121.55(19) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.11(18) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 122.19(16) . . ?
C23 C24 C19 120.43(18) . . ?
C23 C24 C27 117.38(17) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28A K1 81.4(4) . 2_656 ?
C29A C28A K1 84.8(6) . 2_656 ?
C29A C28A P2 121.1(6) . . ?
C33A C28A K1 96.8(7) . 2_656 ?
C33A C28A P2 120.2(9) . . ?
C33A C28A C29A 118.2(9) . . ?
P2 C28B K1 77.4(6) . 2_656 ?
C29B C28B P2 117.5(8) . . ?
C29B C28B C33B 116.1(13) . . ?
C33B C28B P2 126.4(14) . . ?
C28A C29A K1 70.1(6) . 2_656 ?
C28A C29A C34A 120.9(7) . . ?
C30A C29A K1 107.5(5) . 2_656 ?
C30A C29A C28A 120.2(6) . . ?
C30A C29A C34A 118.8(7) . . ?
C34A C29A K1 91.6(5) . 2_656 ?
C28B C29B C34B 123.0(11) . . ?
C30B C29B C28B 120.5(9) . . ?
C30B C29B C34B 116.4(12) . . ?
C29A C30A H30A 118.5 . . ?
C31A C30A C29A 123.0(7) . . ?
C31A C30A H30A 118.5 . . ?
C29B C30B H30B 119.3 . . ?
C31B C30B C29B 121.5(11) . . ?
C31B C30B H30B 119.3 . . ?
C30A C31A C32A 117.0(7) . . ?
C30A C31A C35A 122.2(7) . . ?
C32A C31A C35A 120.8(7) . . ?
C30B C31B C35B 120.2(12) . . ?
C32B C31B C30B 119.1(12) . . ?
C32B C31B C35B 120.6(9) . . ?
C31A C32A H32A 118.8 . . ?
C31A C32A C33A 122.3(7) . . ?
C33A C32A H32A 118.8 . . ?
C31B C32B H32B 119.5 . . ?
C31B C32B C33B 120.9(13) . . ?
C33B C32B H32B 119.5 . . ?
C28A C33A C32A 119.1(10) . . ?
C28A C33A C36A 127.7(12) . . ?
C32A C33A C36A 113.2(10) . . ?
C32B C33B C28B 121.8(19) . . ?
C32B C33B C36B 124.7(19) . . ?
C36B C33B C28B 114(2) . . ?
C29A C34A H34A 109.5 . . ?
C29A C34A H34B 109.5 . . ?
C29A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C29B C34B H34D 109.5 . . ?
C29B C34B H34E 109.5 . . ?
C29B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31A C35A H35A 109.5 . . ?
C31A C35A H35B 109.5 . . ?
C31A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O3 C37 H37A 110.1 . . ?
O3 C37 H37B 110.1 . . ?
O3 C37 C38 108.0(2) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37 C38 C39 104.7(2) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C38 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 C38 103.5(2) . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
O3 C40 C39 105.4(2) . . ?
O3 C40 H40A 110.7 . . ?
O3 C40 H40B 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O4 C41 H41A 110.4 . . ?
O4 C41 H41B 110.4 . . ?
O4 C41 C42 106.5(2) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C41 C42 C43 105.1(2) . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C42 C43 C44 102.0(2) . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
O4 C44 C43 105.5(2) . . ?
O4 C44 H44A 110.6 . . ?
O4 C44 H44B 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
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 P2 3.3861(6) 2_656 ?
K1 P2 3.3541(7) . ?
K1 O1 2.5947(13) . ?
K1 O2 2.7370(12) 2_656 ?
K1 O2 2.6810(14) . ?
K1 O3 2.6812(15) . ?
K1 C28A 3.164(13) 2_656 ?
K1 C28B 3.19(2) 2_656 ?
K1 C29A 3.350(8) 2_656 ?
K1 C29B 3.402(14) 2_656 ?
K2 P1 3.4244(6) . ?
K2 P1 3.3178(6) 2_656 ?
K2 O1 2.7297(13) 2_656 ?
K2 O1 2.7182(13) . ?
K2 O2 2.5978(13) . ?
K2 O4 2.6499(16) . ?
K2 C1 3.3860(17) . ?
P1 O1 1.5644(12) . ?
P1 C1 1.8899(18) . ?
P1 C10 1.8723(18) . ?
P2 O2 1.5653(13) . ?
P2 C19 1.8682(17) . ?
P2 C28A 1.773(13) . ?
P2 C28B 2.024(16) . ?
O3 C37 1.422(3) . ?
O3 C40 1.415(3) . ?
O4 C41 1.459(3) . ?
O4 C44 1.410(3) . ?
C1 C2 1.416(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.502(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 C5 1.383(3) . ?
C4 C8 1.512(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C9 1.510(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C11 1.412(3) . ?
C10 C15 1.420(2) . ?
C11 C12 1.399(3) . ?
C11 C16 1.514(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 C14 1.385(3) . ?
C13 C17 1.514(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 C18 1.502(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.410(3) . ?
C19 C24 1.413(2) . ?
C20 C21 1.400(2) . ?
C20 C25 1.512(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 C23 1.379(3) . ?
C22 C26 1.513(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C27 1.505(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A C29A 1.427(16) . ?
C28A C33A 1.414(11) . ?
C28B C29B 1.40(2) . ?
C28B C33B 1.402(16) . ?
C29A C30A 1.390(10) . ?
C29A C34A 1.502(9) . ?
C29B C30B 1.393(15) . ?
C29B C34B 1.544(14) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.385(8) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.374(11) . ?
C31A C32A 1.407(12) . ?
C31A C35A 1.512(11) . ?
C31B C32B 1.34(2) . ?
C31B C35B 1.53(2) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.422(16) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.39(3) . ?
C33A C36A 1.60(2) . ?
C33B C36B 1.40(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.484(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.492(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.496(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 P2 O2 K1 95.13(5) . . . 2_656 ?
K1 P2 O2 K1 -95.13(5) 2_656 . . . ?
K1 P2 O2 K2 -134.8(3) . . . . ?
K1 P2 O2 K2 130.1(3) 2_656 . . . ?
K1 P2 C19 C20 41.11(18) . . . . ?
K1 P2 C19 C20 -62.8(2) 2_656 . . . ?
K1 P2 C19 C24 -128.37(13) . . . . ?
K1 P2 C19 C24 127.73(13) 2_656 . . . ?
K1 P2 C28A K1 -13.1(6) . . . 2_656 ?
K1 P2 C28A C29A 65.4(11) . . . . ?
K1 P2 C28A C29A 78.5(9) 2_656 . . . ?
K1 P2 C28A C33A -106.0(10) . . . . ?
K1 P2 C28A C33A -92.9(10) 2_656 . . . ?
K1 O3 C37 C38 -146.22(19) . . . . ?
K1 O3 C40 C39 139.39(17) . . . . ?
K1 C28A C29A C30A -99.2(8) 2_656 . . . ?
K1 C28A C29A C34A 79.5(8) 2_656 . . . ?
K1 C28A C33A C32A 92.5(12) 2_656 . . . ?
K1 C28A C33A C36A -85.1(14) 2_656 . . . ?
K1 C28B C29B C30B -105.2(12) 2_656 . . . ?
K1 C28B C29B C34B 72.1(13) 2_656 . . . ?
K1 C28B C33B C32B 93(2) 2_656 . . . ?
K1 C28B C33B C36B -88(2) 2_656 . . . ?
K1 C29A C30A C31A -75.9(8) 2_656 . . . ?
K1 C29B C30B C31B -77.6(13) 2_656 . . . ?
K2 P1 O1 K1 -148.1(3) . . . . ?
K2 P1 O1 K1 124.4(3) 2_656 . . . ?
K2 P1 O1 K2 -87.47(5) 2_656 . . . ?
K2 P1 O1 K2 87.47(5) . . . 2_656 ?
K2 P1 C1 K2 12.24(9) 2_656 . . . ?
K2 P1 C1 C2 92.91(15) . . . . ?
K2 P1 C1 C2 105.16(15) 2_656 . . . ?
K2 P1 C1 C6 -69.23(17) 2_656 . . . ?
K2 P1 C1 C6 -81.48(14) . . . . ?
K2 P1 C10 C11 43.4(2) . . . . ?
K2 P1 C10 C11 -55.40(17) 2_656 . . . ?
K2 P1 C10 C15 116.42(12) 2_656 . . . ?
K2 P1 C10 C15 -144.82(11) . . . . ?
K2 O4 C41 C42 145.11(18) . . . . ?
K2 O4 C44 C43 -129.41(18) . . . . ?
K2 C1 C2 C3 -97.74(17) . . . . ?
K2 C1 C2 C7 81.19(17) . . . . ?
K2 C1 C6 C5 105.01(17) . . . . ?
K2 C1 C6 C9 -73.39(18) . . . . ?
P1 C1 C2 C3 -176.65(14) . . . . ?
P1 C1 C2 C7 2.3(2) . . . . ?
P1 C1 C6 C5 177.81(15) . . . . ?
P1 C1 C6 C9 -0.6(3) . . . . ?
P1 C10 C11 C12 178.08(13) . . . . ?
P1 C10 C11 C16 -0.5(3) . . . . ?
P1 C10 C15 C14 -177.64(13) . . . . ?
P1 C10 C15 C18 1.3(2) . . . . ?
P2 C19 C20 C21 -173.21(14) . . . . ?
P2 C19 C20 C25 7.0(3) . . . . ?
P2 C19 C24 C23 172.09(15) . . . . ?
P2 C19 C24 C27 -7.7(2) . . . . ?
P2 C28A C29A K1 -76.6(8) . . . 2_656 ?
P2 C28A C29A C30A -175.8(7) . . . . ?
P2 C28A C29A C34A 2.9(14) . . . . ?
P2 C28A C33A C32A 176.5(11) . . . . ?
P2 C28A C33A C36A -1.2(18) . . . . ?
P2 C28B C29B K1 -73.7(10) . . . 2_656 ?
P2 C28B C29B C30B -179.0(11) . . . . ?
P2 C28B C29B C34B -2(2) . . . . ?
P2 C28B C33B C32B 178.1(17) . . . . ?
P2 C28B C33B C36B -3(3) . . . . ?
O1 P1 C1 K2 -40.11(6) . . . . ?
O1 P1 C1 C2 52.81(16) . . . . ?
O1 P1 C1 C6 -121.58(14) . . . . ?
O1 P1 C10 C11 4.73(17) . . . . ?
O1 P1 C10 C15 176.55(12) . . . . ?
O2 P2 C19 C20 -15.35(18) . . . . ?
O2 P2 C19 C24 175.16(13) . . . . ?
O2 P2 C28A K1 36.7(3) . . . 2_656 ?
O2 P2 C28A C29A 115.3(9) . . . . ?
O2 P2 C28A C33A -56.1(10) . . . . ?
O3 C37 C38 C39 -9.7(4) . . . . ?
O4 C41 C42 C43 -11.0(3) . . . . ?
C1 P1 O1 K1 -95.5(3) . . . . ?
C1 P1 O1 K2 140.13(6) . . . 2_656 ?
C1 P1 O1 K2 52.66(7) . . . . ?
C1 P1 C10 C11 114.35(16) . . . . ?
C1 P1 C10 C15 -73.83(14) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
C2 C1 C6 C9 -175.30(18) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C8 179.6(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C5 C6 C9 176.6(2) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
C6 C1 C2 C7 176.73(17) . . . . ?
C7 C2 C3 C4 -178.93(19) . . . . ?
C8 C4 C5 C6 -178.7(2) . . . . ?
C10 P1 O1 K1 11.2(3) . . . . ?
C10 P1 O1 K2 159.30(6) . . . . ?
C10 P1 O1 K2 -113.23(6) . . . 2_656 ?
C10 P1 C1 K2 -154.29(6) . . . . ?
C10 P1 C1 C2 -61.38(16) . . . . ?
C10 P1 C1 C6 124.23(14) . . . . ?
C10 C11 C12 C13 -3.2(3) . . . . ?
C11 C10 C15 C14 -5.0(2) . . . . ?
C11 C10 C15 C18 173.95(16) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C17 -178.43(18) . . . . ?
C12 C13 C14 C15 2.9(3) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C13 C14 C15 C18 -178.62(17) . . . . ?
C15 C10 C11 C12 6.3(2) . . . . ?
C15 C10 C11 C16 -172.22(17) . . . . ?
C16 C11 C12 C13 175.42(18) . . . . ?
C17 C13 C14 C15 179.87(17) . . . . ?
C19 P2 O2 K1 111.17(7) . . . . ?
C19 P2 O2 K1 -153.70(6) . . . 2_656 ?
C19 P2 O2 K2 -23.6(3) . . . . ?
C19 P2 C28A K1 152.05(12) . . . 2_656 ?
C19 P2 C28A C29A -129.4(9) . . . . ?
C19 P2 C28A C33A 59.2(10) . . . . ?
C19 C20 C21 C22 3.1(3) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C20 C19 C24 C27 -177.98(19) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C21 C22 C26 179.00(18) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C22 C23 C24 C27 -179.11(19) . . . . ?
C24 C19 C20 C21 -3.8(3) . . . . ?
C24 C19 C20 C25 176.38(18) . . . . ?
C25 C20 C21 C22 -177.05(19) . . . . ?
C26 C22 C23 C24 178.88(18) . . . . ?
C28A P2 O2 K1 -44.0(4) . . . 2_656 ?
C28A P2 O2 K1 -139.1(4) . . . . ?
C28A P2 O2 K2 86.1(5) . . . . ?
C28A P2 C19 C20 -127.6(4) . . . . ?
C28A P2 C19 C24 62.9(4) . . . . ?
C28A C29A C30A C31A 0.9(13) . . . . ?
C28B P2 O2 K1 -50.5(6) . . . 2_656 ?
C28B P2 O2 K1 -145.6(6) . . . . ?
C28B P2 O2 K2 79.7(6) . . . . ?
C28B P2 C19 C20 -119.6(5) . . . . ?
C28B P2 C19 C24 71.0(5) . . . . ?
C28B C29B C30B C31B 1(2) . . . . ?
C29A C28A C33A C32A 4.8(17) . . . . ?
C29A C28A C33A C36A -172.8(13) . . . . ?
C29A C30A C31A C32A 1.8(12) . . . . ?
C29A C30A C31A C35A 179.3(8) . . . . ?
C29B C28B C33B C32B 0(3) . . . . ?
C29B C28B C33B C36B 179(2) . . . . ?
C29B C30B C31B C32B -1(2) . . . . ?
C29B C30B C31B C35B 176.9(13) . . . . ?
C30A C31A C32A C33A -1.1(14) . . . . ?
C30B C31B C32B C33B 0(3) . . . . ?
C31A C32A C33A C28A -2.2(18) . . . . ?
C31A C32A C33A C36A 175.7(10) . . . . ?
C31B C32B C33B C28B 0(3) . . . . ?
C31B C32B C33B C36B -179(2) . . . . ?
C33A C28A C29A K1 94.9(10) . . . 2_656 ?
C33A C28A C29A C30A -4.2(14) . . . . ?
C33A C28A C29A C34A 174.4(10) . . . . ?
C33B C28B C29B K1 104.5(15) . . . 2_656 ?
C33B C28B C29B C30B -1(2) . . . . ?
C33B C28B C29B C34B 176.5(16) . . . . ?
C34A C29A C30A C31A -177.8(8) . . . . ?
C34B C29B C30B C31B -176.2(13) . . . . ?
C35A C31A C32A C33A -178.7(11) . . . . ?
C35B C31B C32B C33B -177.6(18) . . . . ?
C37 O3 C40 C39 -36.7(3) . . . . ?
C37 C38 C39 C40 -11.9(3) . . . . ?
C38 C39 C40 O3 29.7(3) . . . . ?
C40 O3 C37 C38 29.2(4) . . . . ?
C41 O4 C44 C43 31.5(3) . . . . ?
C41 C42 C43 C44 28.8(3) . . . . ?
C42 C43 C44 O4 -37.4(3) . . . . ?
C44 O4 C41 C42 -12.7(3) . . . . ?
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 0.240 0.250 181.1 36.8 ?
2 0.000 0.760 0.750 181.1 36.8 ?
3 0.500 0.260 0.750 181.1 36.8 ?
4 0.500 0.740 0.250 181.1 36.8 ?
