#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717345.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_7717345
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         'C54 H90 K2 N6 O2 P2'
_chemical_formula_sum            'C54 H90 K2 N6 O2 P2'
_chemical_formula_weight         995.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.428(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1372(2)
_cell_length_b                   19.6662(3)
_cell_length_c                   12.7854(2)
_cell_measurement_reflns_used    23235
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.043
_cell_volume                     2927.19(8)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.043
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+1.7318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6026
_reflns_number_total             6699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           FO7187
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717345
_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   0.974
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.37577(3) 0.55098(2) 0.52375(3) 0.02615(9) Uani 1 1 d . . . . .
P1 P 0.50523(3) 0.37915(2) 0.66536(3) 0.02577(10) Uani 1 1 d . . . . .
O1 O 0.45690(11) 0.43076(6) 0.57126(10) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.16975(12) 0.52643(7) 0.35014(11) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.20183(12) 0.66160(8) 0.47190(13) 0.0383(3) Uani 1 1 d . . . . .
N3 N 0.32683(16) 0.62937(9) 0.69974(14) 0.0467(4) Uani 1 1 d . . . . .
C1 C 0.46562(12) 0.29029(7) 0.61540(12) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.50120(12) 0.23782(7) 0.69345(12) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.48078(13) 0.17000(8) 0.66285(13) 0.0270(3) Uani 1 1 d . . . . .
H3A H 0.504494 0.135726 0.716921 0.032 Uiso 1 1 calc R U . . .
C4 C 0.42719(13) 0.15070(8) 0.55649(13) 0.0291(3) Uani 1 1 d . . . . .
C5 C 0.39770(13) 0.20180(8) 0.47925(13) 0.0302(3) Uani 1 1 d . . . . .
H5A H 0.363147 0.189654 0.405307 0.036 Uiso 1 1 calc R U . . .
C6 C 0.41672(13) 0.27059(8) 0.50567(13) 0.0278(3) Uani 1 1 d . . . . .
C7 C 0.56372(14) 0.25242(8) 0.81098(13) 0.0304(3) Uani 1 1 d . . . . .
H7A H 0.594690 0.209960 0.847817 0.046 Uiso 1 1 calc R U . . .
H7B H 0.510292 0.272589 0.847096 0.046 Uiso 1 1 calc R U . . .
H7C H 0.626823 0.284218 0.814439 0.046 Uiso 1 1 calc R U . . .
C8 C 0.40282(16) 0.07679(8) 0.52679(15) 0.0373(4) Uani 1 1 d . . . . .
H8A H 0.361289 0.073128 0.449205 0.056 Uiso 1 1 calc R U . . .
H8B H 0.355925 0.057490 0.570503 0.056 Uiso 1 1 calc R U . . .
H8C H 0.475444 0.051788 0.541379 0.056 Uiso 1 1 calc R U . . .
C9 C 0.38340(18) 0.32022(10) 0.41114(14) 0.0418(4) Uani 1 1 d . . . . .
H9A H 0.322382 0.300319 0.351735 0.063 Uiso 1 1 calc R U . . .
H9B H 0.450486 0.329830 0.385275 0.063 Uiso 1 1 calc R U . . .
H9C H 0.355808 0.362576 0.435344 0.063 Uiso 1 1 calc R U . . .
C10 C 0.40858(13) 0.38635(7) 0.75624(13) 0.0276(3) Uani 1 1 d . . . . .
C11 C 0.28935(14) 0.37427(8) 0.72083(14) 0.0320(3) Uani 1 1 d . . . . .
C12 C 0.22369(15) 0.37936(9) 0.79400(16) 0.0375(4) Uani 1 1 d . . . . .
H12A H 0.143580 0.370465 0.768902 0.045 Uiso 1 1 calc R U . . .
C13 C 0.27156(17) 0.39695(8) 0.90190(16) 0.0402(4) Uani 1 1 d . . . . .
C14 C 0.38770(18) 0.41146(9) 0.93529(16) 0.0408(4) Uani 1 1 d . . . . .
H14A H 0.421611 0.425061 1.008661 0.049 Uiso 1 1 calc R U . . .
C15 C 0.45691(15) 0.40685(8) 0.86506(15) 0.0345(4) Uani 1 1 d . . . . .
C16 C 0.22868(14) 0.35543(11) 0.60455(16) 0.0438(4) Uani 1 1 d . . . . .
H16A H 0.146873 0.366481 0.588702 0.066 Uiso 1 1 calc R U . . .
H16B H 0.237563 0.306576 0.594132 0.066 Uiso 1 1 calc R U . . .
H16C H 0.262146 0.380966 0.555199 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1988(2) 0.40075(11) 0.9805(2) 0.0555(6) Uani 1 1 d . . . . .
H17A H 0.248927 0.402535 1.055446 0.083 Uiso 1 1 calc R U . . .
H17B H 0.149501 0.360454 0.971469 0.083 Uiso 1 1 calc R U . . .
H17C H 0.150943 0.441712 0.965299 0.083 Uiso 1 1 calc R U . . .
C18 C 0.58346(18) 0.42375(11) 0.91101(17) 0.0480(5) Uani 1 1 d . . . . .
H18A H 0.596682 0.444326 0.983331 0.072 Uiso 1 1 calc R U . . .
H18B H 0.606413 0.455816 0.862346 0.072 Uiso 1 1 calc R U . . .
H18C H 0.628990 0.382033 0.917033 0.072 Uiso 1 1 calc R U . . .
C19 C 0.21564(16) 0.48678(10) 0.27542(15) 0.0402(4) Uani 1 1 d . . . . .
H19A H 0.155527 0.480180 0.206586 0.060 Uiso 1 1 calc R U . . .
H19B H 0.241687 0.442425 0.308075 0.060 Uiso 1 1 calc R U . . .
H19C H 0.280505 0.511111 0.261436 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0746(2) 0.48967(11) 0.37229(18) 0.0519(5) Uani 1 1 d . . . . .
H20A H 0.011881 0.485248 0.304750 0.078 Uiso 1 1 calc R U . . .
H20B H 0.047246 0.514684 0.426406 0.078 Uiso 1 1 calc R U . . .
H20C H 0.100526 0.444344 0.400616 0.078 Uiso 1 1 calc R U . . .
C21 C 0.13322(14) 0.59342(9) 0.30269(14) 0.0332(3) Uani 1 1 d . . . . .
H21A H 0.065229 0.587674 0.238775 0.040 Uiso 1 1 calc R U . . .
H21B H 0.195570 0.613223 0.276485 0.040 Uiso 1 1 calc R U . . .
C22 C 0.10342(14) 0.64277(10) 0.38180(16) 0.0395(4) Uani 1 1 d . . . . .
H22A H 0.069921 0.684402 0.341749 0.047 Uiso 1 1 calc R U . . .
H22B H 0.044320 0.621887 0.411412 0.047 Uiso 1 1 calc R U . . .
C23 C 0.26936(17) 0.71276(11) 0.4366(2) 0.0506(5) Uani 1 1 d . . . . .
H23A H 0.223016 0.753896 0.414605 0.076 Uiso 1 1 calc R U . . .
H23B H 0.293293 0.695382 0.374554 0.076 Uiso 1 1 calc R U . . .
H23C H 0.337478 0.723631 0.496691 0.076 Uiso 1 1 calc R U . . .
C24 C 0.16504(19) 0.68585(12) 0.56595(18) 0.0529(5) Uani 1 1 d . . . . .
H24A H 0.106026 0.654342 0.577672 0.063 Uiso 1 1 calc R U . . .
H24B H 0.128651 0.731037 0.548045 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2601(2) 0.69149(11) 0.67009(19) 0.0558(5) Uani 1 1 d . . . . .
H25A H 0.312182 0.728790 0.662803 0.067 Uiso 1 1 calc R U . . .
H25B H 0.226662 0.703758 0.729787 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4269(3) 0.64393(19) 0.7938(2) 0.0860(9) Uani 1 1 d . . . . .
H26A H 0.400400 0.657915 0.856150 0.129 Uiso 1 1 calc R U . . .
H26B H 0.472497 0.680585 0.774800 0.129 Uiso 1 1 calc R U . . .
H26C H 0.474333 0.602963 0.812828 0.129 Uiso 1 1 calc R U . . .
C27 C 0.2624(2) 0.57344(12) 0.7279(2) 0.0630(6) Uani 1 1 d . . . . .
H27A H 0.228646 0.587983 0.785397 0.094 Uiso 1 1 calc R U . . .
H27B H 0.313919 0.534857 0.753879 0.094 Uiso 1 1 calc R U . . .
H27C H 0.201022 0.559766 0.663305 0.094 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'
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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O1 86.64(4) . 3_666 ?
O1 K1 N1 102.68(4) . . ?
O1 K1 N1 106.18(4) 3_666 . ?
O1 K1 N3 116.83(4) . . ?
O1 K1 N3 128.73(5) 3_666 . ?
N1 K1 N3 111.15(5) . . ?
O1 K1 N2 158.04(4) . . ?
O1 K1 N2 112.57(4) 3_666 . ?
N1 K1 N2 62.82(4) . . ?
N3 K1 N2 59.98(5) . . ?
O1 K1 C27 98.84(5) . . ?
O1 K1 C27 151.81(6) 3_666 . ?
N1 K1 C27 99.58(6) . . ?
N3 K1 C27 26.05(5) . . ?
N2 K1 C27 69.53(6) . . ?
O1 K1 P1 109.00(3) . 3_666 ?
O1 K1 P1 25.87(3) 3_666 3_666 ?
N1 K1 P1 88.32(3) . 3_666 ?
N3 K1 P1 123.25(4) . 3_666 ?
N2 K1 P1 87.92(3) . 3_666 ?
C27 K1 P1 148.65(4) . 3_666 ?
O1 K1 C19 87.67(4) . . ?
O1 K1 C19 86.20(4) 3_666 . ?
N1 K1 C19 24.51(4) . . ?
N3 K1 C19 135.66(5) . . ?
N2 K1 C19 83.29(4) . . ?
C27 K1 C19 121.47(6) . . ?
P1 K1 C19 74.86(3) 3_666 . ?
O1 K1 C23 174.96(5) . . ?
O1 K1 C23 89.57(4) 3_666 . ?
N1 K1 C23 75.20(4) . . ?
N3 K1 C23 68.18(5) . . ?
N2 K1 C23 24.19(4) . . ?
C27 K1 C23 86.06(6) . . ?
P1 K1 C23 66.57(4) 3_666 . ?
C19 K1 C23 88.77(5) . . ?
O1 K1 K1 44.37(3) . 3_666 ?
O1 K1 K1 42.26(2) 3_666 3_666 ?
N1 K1 K1 110.07(3) . 3_666 ?
N3 K1 K1 137.93(4) . 3_666 ?
N2 K1 K1 153.34(4) . 3_666 ?
C27 K1 K1 136.14(5) . 3_666 ?
P1 K1 K1 65.732(11) 3_666 3_666 ?
C19 K1 K1 85.76(3) . 3_666 ?
C23 K1 K1 131.75(4) . 3_666 ?
O1 P1 C10 105.35(7) . . ?
O1 P1 C1 109.87(7) . . ?
C10 P1 C1 97.83(6) . . ?
O1 P1 K1 48.43(4) . 3_666 ?
C10 P1 K1 150.14(5) . 3_666 ?
C1 P1 K1 104.55(5) . 3_666 ?
P1 O1 K1 144.98(7) . . ?
P1 O1 K1 105.70(6) . 3_666 ?
K1 O1 K1 93.36(4) . 3_666 ?
C20 N1 C19 109.42(14) . . ?
C20 N1 C21 111.27(15) . . ?
C19 N1 C21 109.63(13) . . ?
C20 N1 K1 119.83(11) . . ?
C19 N1 K1 100.68(10) . . ?
C21 N1 K1 105.29(9) . . ?
C23 N2 C22 109.91(16) . . ?
C23 N2 C24 110.97(16) . . ?
C22 N2 C24 110.98(15) . . ?
C23 N2 K1 98.58(10) . . ?
C22 N2 K1 111.28(10) . . ?
C24 N2 K1 114.48(12) . . ?
C27 N3 C25 113.63(19) . . ?
C27 N3 C26 108.8(2) . . ?
C25 N3 C26 108.6(2) . . ?
C27 N3 K1 91.84(12) . . ?
C25 N3 K1 117.48(12) . . ?
C26 N3 K1 115.45(15) . . ?
C6 C1 C2 117.29(13) . . ?
C6 C1 P1 126.04(11) . . ?
C2 C1 P1 116.19(11) . . ?
C3 C2 C1 120.38(14) . . ?
C3 C2 C7 117.53(13) . . ?
C1 C2 C7 122.08(13) . . ?
C4 C3 C2 122.38(14) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C5 C4 C3 117.19(14) . . ?
C5 C4 C8 121.80(15) . . ?
C3 C4 C8 121.01(15) . . ?
C4 C5 C6 122.62(15) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 119.95(14) . . ?
C5 C6 C9 116.21(14) . . ?
C1 C6 C9 123.83(14) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.97(15) . . ?
C11 C10 P1 123.63(13) . . ?
C15 C10 P1 118.38(12) . . ?
C12 C11 C10 120.17(17) . . ?
C12 C11 C16 117.86(16) . . ?
C10 C11 C16 121.97(15) . . ?
C13 C12 C11 121.99(17) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C14 C13 C12 117.68(16) . . ?
C14 C13 C17 121.3(2) . . ?
C12 C13 C17 121.01(19) . . ?
C13 C14 C15 122.33(18) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C14 C15 C10 119.77(16) . . ?
C14 C15 C18 117.65(17) . . ?
C10 C15 C18 122.58(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 K1 54.81(8) . . ?
N1 C19 H19A 109.5 . . ?
K1 C19 H19A 162.8 . . ?
N1 C19 H19B 109.5 . . ?
K1 C19 H19B 84.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
K1 C19 H19C 73.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 113.59(14) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C21 113.19(13) . . ?
N2 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
N2 C23 K1 57.24(9) . . ?
N2 C23 H23A 109.5 . . ?
K1 C23 H23A 166.7 . . ?
N2 C23 H23B 109.5 . . ?
K1 C23 H23B 76.9 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
K1 C23 H23C 78.2 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 114.44(17) . . ?
N2 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N2 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N3 C25 C24 113.64(17) . . ?
N3 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 K1 62.11(10) . . ?
N3 C27 H27A 109.5 . . ?
K1 C27 H27A 170.7 . . ?
N3 C27 H27B 109.5 . . ?
K1 C27 H27B 78.2 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
K1 C27 H27C 71.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.5671(11) . ?
K1 O1 2.6692(12) 3_666 ?
K1 N1 2.8764(14) . ?
K1 N3 2.9238(16) . ?
K1 N2 2.9728(15) . ?
K1 C27 3.306(2) . ?
K1 P1 3.4345(5) 3_666 ?
K1 C19 3.4587(19) . ?
K1 C23 3.496(2) . ?
P1 O1 1.5564(12) . ?
P1 C10 1.8753(16) . ?
P1 C1 1.8761(15) . ?
N1 C20 1.457(2) . ?
N1 C19 1.460(2) . ?
N1 C21 1.466(2) . ?
N2 C23 1.448(3) . ?
N2 C22 1.453(2) . ?
N2 C24 1.475(2) . ?
N3 C27 1.453(3) . ?
N3 C25 1.456(3) . ?
N3 C26 1.475(3) . ?
C1 C6 1.414(2) . ?
C1 C2 1.415(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.507(2) . ?
C3 C4 1.384(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(2) . ?
C4 C8 1.510(2) . ?
C5 C6 1.398(2) . ?
C5 H5A 0.9500 . ?
C6 C9 1.517(2) . ?
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 1.409(2) . ?
C10 C15 1.407(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.507(3) . ?
C12 C13 1.381(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C17 1.515(2) . ?
C14 C15 1.395(2) . ?
C14 H14A 0.9500 . ?
C15 C18 1.518(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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.518(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.499(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
