#------------------------------------------------------------------------------
#$Date: 2023-10-25 02:00:15 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714301.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_7714301
loop_
_publ_author_name
'Aman, Michal'
'Dostál, Libor'
'R°užička, Aleš'
'Ruzickova, Zdenka'
'Jambor, Roman'
_publ_section_title
;
 B-substituted group 1 phosphides: Synthesis and reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02568C
_journal_year                    2023
_chemical_formula_moiety         'C36 H49 B K O2 P'
_chemical_formula_sum            'C36 H49 B K O2 P'
_chemical_formula_weight         594.63
_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           'APEX3 v2016.5-0'
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7259(5)
_cell_length_b                   13.9936(5)
_cell_length_c                   20.7353(8)
_cell_measurement_reflns_used    97874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3298.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0547
_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)+(0.0668P)²+2.7780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5573
_reflns_number_total             7585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02568c7.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714301
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.926
;
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 0.67386(5) 0.59714(4) 0.25379(3) 0.03279(15) Uani 1 1 d . U . . .
P1 P 0.66039(5) 0.27711(4) 0.27705(3) 0.02301(14) Uani 1 1 d . U . . .
O1 O 0.5050(2) 0.63809(17) 0.14393(11) 0.0587(6) Uani 1 1 d . U . . .
C1 C 0.76129(18) 0.37722(16) 0.30185(11) 0.0236(4) Uani 1 1 d . U . . .
B1 B 0.5679(2) 0.30675(16) 0.34692(11) 0.0178(4) Uani 1 1 d . U . . .
O2 O 0.58402(19) 0.71136(15) 0.33129(10) 0.0486(5) Uani 1 1 d . U . . .
C2 C 0.75386(18) 0.41491(15) 0.36493(11) 0.0219(4) Uani 1 1 d . U . . .
C3 C 0.66143(18) 0.37993(14) 0.39222(10) 0.0194(4) Uani 1 1 d . U . . .
C4 C 0.6615(2) 0.41172(17) 0.45548(11) 0.0296(5) Uani 1 1 d . U . . .
H4 H 0.6022 0.3894 0.4758 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8383(2) 0.48228(17) 0.39932(13) 0.0312(5) Uani 1 1 d . U . . .
C6 C 0.8328(2) 0.51112(18) 0.46364(13) 0.0384(6) Uani 1 1 d . U . . .
H6 H 0.8891 0.5549 0.4880 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7467(2) 0.47625(19) 0.49076(13) 0.0386(6) Uani 1 1 d . U . . .
H5 H 0.7440 0.4957 0.5342 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9280(2) 0.4815(2) 0.30622(16) 0.0448(7) Uani 1 1 d . U . . .
H9 H 0.9956 0.4997 0.2873 0.054 Uiso 1 1 calc R U . . .
C8 C 0.9249(2) 0.5156(2) 0.36709(15) 0.0433(7) Uani 1 1 d . U . . .
H8 H 0.9809 0.5619 0.3883 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8489(2) 0.41083(19) 0.27353(13) 0.0353(6) Uani 1 1 d . U . . .
H10 H 0.8637 0.3779 0.2336 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5796(2) 0.3023(2) 0.19261(12) 0.0365(6) Uani 1 1 d . U . . .
C12 C 0.4761(3) 0.2504(2) 0.16686(15) 0.0478(7) Uani 1 1 d . U . . .
H12 H 0.4481 0.2071 0.1948 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4133(3) 0.2615(3) 0.10015(16) 0.0607(9) Uani 1 1 d . U . . .
H13 H 0.3426 0.2267 0.0834 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4546(3) 0.3233(3) 0.05893(16) 0.0653(10) Uani 1 1 d . U . . .
H14 H 0.4129 0.3301 0.0137 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5552(3) 0.3744(3) 0.08316(15) 0.0644(10) Uani 1 1 d . U . . .
H15 H 0.5829 0.4168 0.0546 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6173(3) 0.3652(2) 0.14891(14) 0.0489(7) Uani 1 1 d . U . . .
H16 H 0.6867 0.4019 0.1649 0.059 Uiso 1 1 calc R U . . .
C17 C 0.44160(18) 0.35894(14) 0.31288(10) 0.0187(4) Uani 1 1 d . U . . .
H17 H 0.3988 0.3163 0.2761 0.022 Uiso 1 1 calc R U . . .
C18 C 0.45398(19) 0.45668(15) 0.28171(11) 0.0236(5) Uani 1 1 d . U . . .
H18A H 0.4979 0.5002 0.3168 0.028 Uiso 1 1 calc R U . . .
H18B H 0.5007 0.4490 0.2482 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3358(2) 0.50239(18) 0.24838(12) 0.0322(5) Uani 1 1 d . U . . .
H19A H 0.3494 0.5663 0.2312 0.039 Uiso 1 1 calc R U . . .
H19B H 0.2950 0.4626 0.2102 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2585(2) 0.51235(18) 0.29696(13) 0.0348(6) Uani 1 1 d . U . . .
H20A H 0.1806 0.5378 0.2734 0.042 Uiso 1 1 calc R U . . .
H20B H 0.2948 0.5583 0.3324 0.042 Uiso 1 1 calc R U . . .
C21 C 0.24269(19) 0.41620(17) 0.32815(12) 0.0281(5) Uani 1 1 d . U . . .
H21A H 0.1983 0.3726 0.2934 0.034 Uiso 1 1 calc R U . . .
H21B H 0.1965 0.4251 0.3617 0.034 Uiso 1 1 calc R U . . .
C22 C 0.36177(19) 0.37129(16) 0.36130(11) 0.0240(5) Uani 1 1 d . U . . .
H22A H 0.3485 0.3080 0.3795 0.029 Uiso 1 1 calc R U . . .
H22B H 0.4024 0.4121 0.3989 0.029 Uiso 1 1 calc R U . . .
C23 C 0.55525(18) 0.20809(15) 0.38754(10) 0.0208(4) Uani 1 1 d . U . . .
H23 H 0.5158 0.2264 0.4233 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4778(2) 0.13189(16) 0.34566(11) 0.0272(5) Uani 1 1 d . U . . .
H24A H 0.3986 0.1591 0.3270 0.033 Uiso 1 1 calc R U . . .
H24B H 0.5115 0.1147 0.3079 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4653(2) 0.04130(17) 0.38426(14) 0.0372(6) Uani 1 1 d . U . . .
H25A H 0.4214 0.0563 0.4182 0.045 Uiso 1 1 calc R U . . .
H25B H 0.4194 -0.0066 0.3534 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5846(2) -0.00055(18) 0.41831(14) 0.0389(6) Uani 1 1 d . U . . .
H26A H 0.6243 -0.0232 0.3842 0.047 Uiso 1 1 calc R U . . .
H26B H 0.5735 -0.0561 0.4457 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6616(2) 0.07349(18) 0.46232(14) 0.0382(6) Uani 1 1 d . U . . .
H27A H 0.7405 0.0460 0.4814 0.046 Uiso 1 1 calc R U . . .
H27B H 0.6265 0.0906 0.4996 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6737(2) 0.16304(17) 0.42269(13) 0.0316(5) Uani 1 1 d . U . . .
H28A H 0.7172 0.1466 0.3889 0.038 Uiso 1 1 calc R U . . .
H28B H 0.7208 0.2109 0.4531 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4187(3) 0.5823(2) 0.09887(15) 0.0532(8) Uani 1 1 d . U . . .
H29A H 0.3934 0.5273 0.1220 0.064 Uiso 1 1 calc R U . . .
H29B H 0.4501 0.5580 0.0618 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3196(3) 0.6490(3) 0.07402(19) 0.0613(9) Uani 1 1 d . U . . .
H30A H 0.2697 0.6548 0.1060 0.074 Uiso 1 1 calc R U . . .
H30B H 0.2703 0.6278 0.0305 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3806(3) 0.7419(2) 0.06754(17) 0.0523(8) Uani 1 1 d . U . . .
H31A H 0.3995 0.7471 0.0237 0.063 Uiso 1 1 calc R U . . .
H31B H 0.3320 0.7973 0.0737 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4897(3) 0.7351(3) 0.1226(2) 0.0708(11) Uani 1 1 d . U . . .
H32A H 0.5586 0.7566 0.1067 0.085 Uiso 1 1 calc R U . . .
H32B H 0.4827 0.7766 0.1601 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4700(3) 0.7496(3) 0.32700(18) 0.0578(8) Uani 1 1 d . U . . .
H33A H 0.4101 0.7143 0.2935 0.069 Uiso 1 1 calc R U . . .
H33B H 0.4670 0.8179 0.3142 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4475(3) 0.7381(3) 0.3961(2) 0.0717(11) Uani 1 1 d . U . . .
H34A H 0.4271 0.8002 0.4132 0.086 Uiso 1 1 calc R U . . .
H34B H 0.3828 0.6923 0.3951 0.086 Uiso 1 1 calc R U . . .
C35 C 0.5592(4) 0.7016(3) 0.4375(2) 0.0830(13) Uani 1 1 d . U . . .
H35A H 0.5536 0.6322 0.4456 0.100 Uiso 1 1 calc R U . . .
H35B H 0.5803 0.7351 0.4808 0.100 Uiso 1 1 calc R U . . .
C36 C 0.6480(3) 0.7206(3) 0.39897(16) 0.0589(9) Uani 1 1 d . U . . .
H36A H 0.6811 0.7857 0.4080 0.071 Uiso 1 1 calc R U . . .
H36B H 0.7130 0.6736 0.4101 0.071 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'
B B 0.0013 0.0007 '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
O2 K1 O1 93.73(7) . . ?
O2 K1 C10 136.93(7) . . ?
O1 K1 C10 125.68(7) . . ?
O2 K1 C1 120.98(6) . . ?
O1 K1 C1 124.14(7) . . ?
C10 K1 C1 24.22(5) . . ?
O2 K1 C9 123.38(8) . . ?
O1 K1 C9 142.59(8) . . ?
C10 K1 C9 24.63(7) . . ?
C1 K1 C9 42.76(6) . . ?
O2 K1 P1 89.89(5) . 2_655 ?
O1 K1 P1 91.10(5) . 2_655 ?
C10 K1 P1 104.33(5) . 2_655 ?
C1 K1 P1 127.29(4) . 2_655 ?
C9 K1 P1 84.98(5) . 2_655 ?
O2 K1 C18 79.35(6) . . ?
O1 K1 C18 80.56(6) . . ?
C10 K1 C18 89.81(6) . . ?
C1 K1 C18 66.69(5) . . ?
C9 K1 C18 108.58(6) . . ?
P1 K1 C18 165.85(4) 2_655 . ?
O2 K1 C2 97.18(6) . . ?
O1 K1 C2 139.05(6) . . ?
C10 K1 C2 42.43(6) . . ?
C1 K1 C2 24.54(5) . . ?
C9 K1 C2 48.75(6) . . ?
P1 K1 C2 128.12(4) 2_655 . ?
C18 K1 C2 63.08(5) . . ?
O2 K1 C8 100.62(7) . . ?
O1 K1 C8 165.45(8) . . ?
C10 K1 C8 41.85(7) . . ?
C1 K1 C8 49.08(6) . . ?
C9 K1 C8 22.89(7) . . ?
P1 K1 C8 86.61(4) 2_655 . ?
C18 K1 C8 104.28(6) . . ?
C2 K1 C8 41.54(5) . . ?
C11 P1 C1 105.80(12) . . ?
C11 P1 B1 113.68(11) . . ?
C1 P1 B1 93.69(10) . . ?
C11 P1 K1 98.79(8) . 2_645 ?
C1 P1 K1 105.41(7) . 2_645 ?
B1 P1 K1 136.11(7) . 2_645 ?
C32 O1 C29 107.6(2) . . ?
C32 O1 K1 118.44(19) . . ?
C29 O1 K1 133.91(19) . . ?
C10 C1 C2 118.7(2) . . ?
C10 C1 P1 129.7(2) . . ?
C2 C1 P1 111.06(15) . . ?
C10 C1 K1 76.37(13) . . ?
C2 C1 K1 81.32(12) . . ?
P1 C1 K1 119.76(9) . . ?
C3 B1 C23 111.55(17) . . ?
C3 B1 C17 112.17(17) . . ?
C23 B1 C17 114.03(17) . . ?
C3 B1 P1 97.88(13) . . ?
C23 B1 P1 108.78(14) . . ?
C17 B1 P1 111.25(14) . . ?
C33 O2 C36 106.7(2) . . ?
C33 O2 K1 133.93(19) . . ?
C36 O2 K1 117.29(17) . . ?
C7 C2 C3 122.0(2) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C1 117.28(19) . . ?
C7 C2 K1 83.42(13) . . ?
C3 C2 K1 114.52(13) . . ?
C1 C2 K1 74.14(12) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 B1 126.48(19) . . ?
C2 C3 B1 117.29(18) . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C7 C8 123.6(2) . . ?
C6 C7 C2 118.4(2) . . ?
C8 C7 C2 118.0(2) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 K1 84.65(17) . . ?
C10 C9 K1 75.75(14) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
K1 C9 H9 118.7 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 K1 72.47(15) . . ?
C7 C8 K1 80.87(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
K1 C8 H8 117.6 . . ?
C1 C10 C9 120.2(3) . . ?
C1 C10 K1 79.41(13) . . ?
C9 C10 K1 79.62(15) . . ?
C1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
K1 C10 H10 119.6 . . ?
C12 C11 C16 117.2(3) . . ?
C12 C11 P1 117.8(2) . . ?
C16 C11 P1 124.8(2) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 C22 108.05(17) . . ?
C18 C17 B1 114.04(17) . . ?
C22 C17 B1 113.39(17) . . ?
C18 C17 H17 107.0 . . ?
C22 C17 H17 107.0 . . ?
B1 C17 H17 107.0 . . ?
C19 C18 C17 113.22(18) . . ?
C19 C18 K1 108.78(13) . . ?
C17 C18 K1 137.77(13) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
K1 C18 H18A 59.4 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
K1 C18 H18B 51.0 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 111.18(19) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.11(19) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 112.73(18) . . ?
C21 C22 H22A 109.0 . . ?
C17 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 108.99(18) . . ?
C24 C23 B1 114.31(17) . . ?
C28 C23 B1 113.76(17) . . ?
C24 C23 H23 106.4 . . ?
C28 C23 H23 106.4 . . ?
B1 C23 H23 106.4 . . ?
C25 C24 C23 113.75(19) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 111.5(2) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.0(2) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 110.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C23 113.6(2) . . ?
C27 C28 H28A 108.8 . . ?
C23 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C23 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O1 C29 C30 104.6(3) . . ?
O1 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O1 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C31 103.1(3) . . ?
C29 C30 H30A 111.1 . . ?
C31 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C30 102.3(3) . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O1 C32 C31 108.4(3) . . ?
O1 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O1 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C34 106.1(3) . . ?
O2 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 104.4(3) . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C34 C35 C36 105.5(3) . . ?
C34 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
O2 C36 C35 104.1(3) . . ?
O2 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O2 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
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 O2 2.661(2) . ?
K1 O1 2.687(2) . ?
K1 C10 3.281(3) . ?
K1 C1 3.318(2) . ?
K1 C9 3.330(3) . ?
K1 P1 3.3378(8) 2_655 ?
K1 C18 3.403(2) . ?
K1 C2 3.410(2) . ?
K1 C8 3.477(3) . ?
P1 C11 1.809(3) . ?
P1 C1 1.824(2) . ?
P1 B1 2.054(2) . ?
P1 K1 3.3377(8) 2_645 ?
O1 C32 1.426(4) . ?
O1 C29 1.429(4) . ?
C1 C10 1.385(3) . ?
C1 C2 1.433(3) . ?
B1 C3 1.621(3) . ?
B1 C23 1.643(3) . ?
B1 C17 1.647(3) . ?
O2 C33 1.423(4) . ?
O2 C36 1.425(4) . ?
C2 C7 1.425(3) . ?
C2 C3 1.427(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.411(3) . ?
C4 H4 0.9500 . ?
C7 C6 1.410(4) . ?
C7 C8 1.425(4) . ?
C6 C5 1.361(4) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C8 1.358(4) . ?
C9 C10 1.410(4) . ?
C9 H9 1.0000 . ?
C8 H8 0.9500 . ?
C10 H10 1.0000 . ?
C11 C12 1.403(4) . ?
C11 C16 1.410(4) . ?
C12 C13 1.407(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.535(3) . ?
C17 C22 1.541(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(3) . ?
C23 C28 1.536(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.480(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.506(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.494(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.469(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.483(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
