#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:08:55 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134583.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_7134583
loop_
_publ_author_name
'Crabbe, Michelle H.'
'O’Meara, Danielle'
'Kennedy, Alan R.'
'Weetman, Catherine E.'
'Mulvey, Robert E.'
_publ_section_title
;
 [(TMEDA)Li(μ-PPh2)2K(TMEDA)(THF)]: a heterobimetallic molecular
 lithium--potassium phosphide complex
;
_journal_issue                   52
_journal_name_full               'Chemical Communications'
_journal_page_first              9436
_journal_page_last               9439
_journal_paper_doi               10.1039/D5CC02154E
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C40 H60 K Li N4 O P2'
_chemical_formula_sum            'C40 H60 K Li N4 O P2'
_chemical_formula_weight         720.90
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.125(1)
_cell_angle_beta                 107.078(1)
_cell_angle_gamma                100.987(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0377(1)
_cell_length_b                   12.2718(1)
_cell_length_c                   14.9623(1)
_cell_measurement_reflns_used    35034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8970
_cell_measurement_theta_min      3.0940
_cell_volume                     2070.12(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  27.00   0.50    0.80    --  -41.33  76.00 145.00  190
  2  ω   -110.00 -15.00   0.50    0.80    --  -41.33 -76.00  19.00  190
  3  ω   -110.00 -15.00   0.50    0.80    --  -41.33 -76.00  19.00  190
  4  ω   -101.00 -35.00   0.50    0.80    -- -104.00  76.00 145.00  132
  5  ω   -172.00 -77.00   0.50    0.80    -- -104.00 -76.00  19.00  190
  6  ω   -172.00 -77.00   0.50    0.80    -- -104.00 -76.00  19.00  190
  7  ω     36.00 101.00   0.50    0.80    --  104.00 -76.00  19.00  130
  8  ω     77.00 173.00   0.50    0.80    --  104.00  76.00 145.00  192
  9  ω   -107.00 -26.00   0.50    0.80    --  -41.33 -38.00-150.00  162
 10  ω    -43.00 -11.00   0.50    0.80    --  -41.33 -88.00  12.14   64
 11  ω   -107.00 -26.00   0.50    0.80    --  -41.33 -38.00-150.00  162
 12  ω    -43.00 -12.00   0.50    0.80    --  -41.33 -84.00 179.06   62
 13  ω    -24.00  34.00   0.50    0.80    --  -41.33  12.00-180.00  116
 14  ω    -43.00  25.00   0.50    0.80    --  -41.33  38.00 150.00  136
 15  ω    -31.00  29.00   0.50    0.80    --  -41.33  25.00  90.00  120
 16  ω     26.00 108.00   0.50    0.80    --   41.33  38.00 -90.00  164
 17  ω     11.00  43.00   0.50    0.80    --   41.33  87.00 -48.14   64
 18  ω    -27.00  68.00   0.50    0.80    --   41.33 -76.00  19.00  190
 19  ω     -4.00  79.00   0.50    0.80    --   41.33-104.00-150.00  166
 20  ω    -34.00  24.00   0.50    0.80    --   41.33 -12.00 -90.00  116
 21  ω     26.00 108.00   0.50    0.80    --   41.33  38.00 -90.00  164
 22  ω    -25.00  43.00   0.50    0.80    --   41.33 -38.00  30.00  136
 23  ω     11.00  43.00   0.50    0.80    --   41.33  88.00-112.77   64
 24  ω     19.00 100.00   0.50    0.80    --   41.33-138.00-180.00  162
 25  ω     10.00  43.00   0.50    0.80    --   41.33  89.00 -47.71   66
 26  ω     -4.00  79.00   0.50    0.80    --   41.33-104.00   0.00  166
 27  ω    -27.00  68.00   0.50    0.80    --   41.33 -77.00-150.00  190
 28  ω    -27.00  68.00   0.50    0.80    --   41.33 -76.00  19.00  190
 29  ω     15.00 110.00   0.50    0.80    --   41.33  76.00 145.00  190
 30  ω    -27.00  68.00   0.50    0.80    --   41.33 -77.00-150.00  190
 31  ω    -25.00  43.00   0.50    0.80    --   41.33 -38.00 -60.00  136
 32  ω    -29.00  31.00   0.50    0.80    --   41.33 -25.00-120.00  120
 33  ω   -109.00 -38.00   0.50    0.80    -- -104.00 112.00 120.00  142
 34  ω   -171.00 -87.00   0.50    0.80    -- -104.00 -42.00  60.00  168
 35  ω   -172.00 -90.00   0.50    0.80    -- -104.00 -33.00 -90.00  164
 36  ω   -176.00 -82.00   0.50    0.80    -- -104.00 -94.00  60.00  188
 37  ω   -170.00 -67.00   0.50    0.80    -- -104.00-133.00-180.00  206
 38  ω   -118.00 -38.00   0.50    0.80    -- -104.00 133.00   0.00  160
 39  ω   -105.00 -35.00   0.50    0.80    -- -104.00  77.00  60.00  140
 40  ω   -105.00 -35.00   0.50    0.80    -- -104.00  77.00  60.00  140
 41  ω   -105.00 -35.00   0.50    0.80    -- -104.00  77.00-150.00  140
 42  ω   -118.00 -38.00   0.50    0.80    -- -104.00 133.00 120.00  160
 43  ω   -109.00 -38.00   0.50    0.80    -- -104.00 112.00  90.00  142
 44  ω    -68.00 -36.00   0.50    0.80    -- -104.00  59.00 -90.00   64
 45  ω    -68.00 -36.00   0.50    0.80    -- -104.00  59.00 120.00   64
 46  ω   -172.00 -82.00   0.50    0.80    -- -104.00 -59.00 -30.00  180
 47  ω   -105.00 -35.00   0.50    0.80    -- -104.00  77.00  90.00  140
 48  ω   -174.00 -78.00   0.50    0.80    -- -104.00 -87.00   0.00  192
 49  ω   -120.00 -36.00   0.50    0.80    -- -104.00 135.00 -34.37  168
 50  ω   -171.00 -85.00   0.50    0.80    -- -104.00 -50.00 -60.00  172
 51  ω   -109.00 -38.00   0.50    0.80    -- -104.00 112.00   0.00  142
 52  ω   -172.00 -90.00   0.50    0.80    -- -104.00 -33.00-120.00  164
 53  ω   -109.00 -38.00   0.50    0.80    -- -104.00 112.00-120.00  142
 54  ω   -106.00 -31.00   0.50    0.80    -- -104.00  94.00-120.00  150
 55  ω   -118.00 -38.00   0.50    0.80    -- -104.00 133.00  60.00  160
 56  ω   -118.00 -38.00   0.50    0.80    -- -104.00 133.00 -60.00  160
 57  ω   -171.00 -85.00   0.50    0.80    -- -104.00 -50.00   0.00  172
 58  ω   -171.00 -85.00   0.50    0.80    -- -104.00 -50.00   0.00  172
 59  ω   -118.00 -38.00   0.50    0.80    -- -104.00 133.00 -60.00  160
 60  ω   -172.00 -82.00   0.50    0.80    -- -104.00 -59.00 -30.00  180
 61  ω   -114.00 -38.00   0.50    0.80    -- -104.00 127.00-157.83  152
 62  ω   -106.00 -80.00   0.50    0.80    -- -104.00  96.00-160.75   52
 63  ω    -63.00 -38.00   0.50    0.80    -- -104.00 112.00 -60.00   50
 64  ω   -107.00 -72.00   0.50    0.80    -- -104.00 112.00 -60.00   70
 65  ω    -95.00 -46.00   0.50    0.80    -- -104.00  94.00   0.00   98
 66  ω   -109.00 -79.00   0.50    0.80    -- -104.00 112.00 150.00   60
 67  ω   -171.00 -89.00   0.50    0.80    -- -104.00 -42.00-150.00  164
 68  ω    -99.00 -67.00   0.50    0.80    -- -104.00-133.00-180.00   64
 69  ω   -105.00 -37.00   0.50    0.80    -- -104.00  77.00 -60.00  136
 70  ω   -118.00 -91.00   0.50    0.80    -- -104.00 133.00 150.00   54
 71  ω   -133.00-107.00   0.50    0.80    -- -104.00 -25.00  30.00   52
 72  ω   -101.00 -75.00   0.50    0.80    -- -104.00  77.00-120.00   52
 73  ω   -174.00-135.00   0.50    0.80    -- -104.00 -25.00  30.00   78
 74  ω    -83.00 -36.00   0.50    0.80    -- -104.00  68.00   0.00   94
 75  ω   -166.00-131.00   0.50    0.80    -- -104.00 -59.00 120.00   70
 76  ω   -169.00-112.00   0.50    0.80    -- -104.00 -42.00  90.00  114
 77  ω   -103.00 -77.00   0.50    0.80    -- -104.00  77.00   0.00   52
 78  ω    -64.00 -38.00   0.50    0.80    -- -104.00  77.00   0.00   52
 79  ω   -172.00 -92.00   0.50    0.80    -- -104.00 -25.00 -30.00  160
 80  ω    -63.00 -38.00   0.50    0.80    -- -104.00 133.00 150.00   50
 81  ω   -103.00 -55.00   0.50    0.80    -- -104.00  94.00  90.00   96
 82  ω    -90.00 -64.00   0.50    0.80    -- -104.00  94.00 120.00   52
 83  ω    -83.00 -43.00   0.50    0.80    -- -104.00  68.00 -90.00   80
 84  ω    -62.00 -36.00   0.50    0.80    -- -104.00  96.00-160.75   52
 85  ω    -62.00 -36.00   0.50    0.80    -- -104.00  59.00 -60.00   52
 86  ω    -88.00 -62.00   0.50    0.80    -- -104.00 133.00 -90.00   52
 87  ω   -114.00 -82.00   0.50    0.80    -- -104.00 -94.00  60.00   64
 88  ω     50.00  76.00   0.50    0.80    --  104.00-112.00 -30.00   52
 89  ω    133.00 163.00   0.50    0.80    --  104.00  68.00  30.00   60
 90  ω     80.00 105.00   0.50    0.80    --  104.00  68.00  30.00   50
 91  ω     80.00 171.00   0.50    0.80    --  104.00  68.00  60.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1142098000
_diffrn_orient_matrix_UB_12      -0.0879341000
_diffrn_orient_matrix_UB_13      -0.0123278000
_diffrn_orient_matrix_UB_21      0.0153807000
_diffrn_orient_matrix_UB_22      -0.0500773000
_diffrn_orient_matrix_UB_23      -0.0890845000
_diffrn_orient_matrix_UB_31      0.0734240000
_diffrn_orient_matrix_UB_32      -0.0785893000
_diffrn_orient_matrix_UB_33      0.0596542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.940
_diffrn_reflns_theta_min         3.096
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.050
_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     534
_refine_ls_number_reflns         8218
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0391
_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)+(0.0667P)²+0.9143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7911
_reflns_number_total             8218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02154e2.cif
_cod_data_source_block           dom240119-01_auto
_cod_depositor_comments          'Adding full bibliography for 7134583.cif.'
_cod_database_code               7134583
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Li1 K1 P2 C30 H25 N2'
_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.
;
_diffrn_oxdiff_digest_hkl
;
012daec476070894deed1fdab83226009228fc
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C38 = C38-C39 = C39-C40 = C33-C34
 1.53 with sigma of 0.01
 O1-C37 = O1-C40 = O1-C37A = O1-C40A
 1.43 with sigma of 0.01
 C37A-C38A = C38A-C39A = C39A-C40A = C33A-C34A
 1.53 with sigma of 0.01
 N4-C36 = N4-C35 = N4-C34 = N3-C31 = N3-C33 = N3-C32 = N3A-C31A
 1.48 with sigma of 0.01
 N3A-C32A = N3A-C33A = N4A-C34A = N4A-C35A = N4A-C36A
 1.48 with sigma of 0.01
3. Rigid bond restraints
 O1, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C38A, C39A, C37A, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, N4, C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33A, C34A, N3A, N4A, C32A, C36A, C31A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O1 \\sim C38A \\sim C39A \\sim C37A \\sim C40A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.02 within 1.7A
N3 \\sim N4 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C33A \\sim C34A \\sim N3A \\sim N4A \\sim C32A \\sim C36A \\sim C31A \\sim
C35A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 1.7A
Uanis(C40) = Uanis(C40A)
Uanis(C39) = Uanis(C39A)
Uanis(C38) = Uanis(C38A)
Uanis(N4) = Uanis(N4A)
Uanis(N3) = Uanis(N3A)
5. Others
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(N3A)=Sof(N4A)=
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(N3)=Sof(N4)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C38A(H38C,H38D),
 C39A(H39C,H39D), C37A(H37C,H37D), C40A(H40C,H40D), C33A(H33C,H33D), C34A(H34C,
 H34D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C32A(H32D,H32E,H32F), C36A(H36D,H36E,H36F), C31A(H31D,H31E,H31F),
 C35A(H35D,H35E,H35F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.224
_oxdiff_exptl_absorpt_empirical_full_min 0.598
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.38893(3) 0.29703(3) 0.22974(2) 0.02561(9) Uani 1 1 d . . . . .
Li1 Li 0.1350(2) 0.0927(2) 0.28558(17) 0.0249(5) Uani 1 1 d . . . . .
P1 P 0.20979(3) 0.04091(3) 0.14777(2) 0.02158(10) Uani 1 1 d . . . . .
P2 P 0.21662(3) 0.29416(3) 0.36079(2) 0.02199(10) Uani 1 1 d . . . . .
O1 O 0.39176(14) 0.51201(12) 0.19389(10) 0.0489(3) Uani 1 1 d D U . . .
N1 N -0.05230(10) 0.05538(10) 0.26004(8) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.14761(11) -0.04085(10) 0.37592(8) 0.0231(2) Uani 1 1 d . . . . .
N3 N 0.58142(18) 0.3062(2) 0.39560(16) 0.0278(5) Uani 0.763(5) 1 d D U P A 1
N4 N 0.6236(7) 0.3384(4) 0.2048(4) 0.0307(6) Uani 0.763(5) 1 d D U P A 1
C1 C 0.35487(12) 0.00288(11) 0.17087(10) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.42720(14) 0.00117(13) 0.26341(11) 0.0287(3) Uani 1 1 d . . . . .
H2 H 0.404695 0.029091 0.313357 0.034 Uiso 1 1 calc R U . . .
C3 C 0.53107(15) -0.04048(15) 0.28362(13) 0.0374(4) Uani 1 1 d . . . . .
H3 H 0.576875 -0.042942 0.346952 0.045 Uiso 1 1 calc R U . . .
C4 C 0.56803(14) -0.07825(14) 0.21226(14) 0.0382(4) Uani 1 1 d . . . . .
H4 H 0.639216 -0.106176 0.226166 0.046 Uiso 1 1 calc R U . . .
C5 C 0.49994(14) -0.07493(13) 0.11994(13) 0.0330(3) Uani 1 1 d . . . . .
H5 H 0.525751 -0.098907 0.070367 0.040 Uiso 1 1 calc R U . . .
C6 C 0.39434(13) -0.03676(12) 0.09970(11) 0.0258(3) Uani 1 1 d . . . . .
H6 H 0.347609 -0.037422 0.036244 0.031 Uiso 1 1 calc R U . . .
C7 C 0.20501(13) 0.13228(12) 0.05191(9) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.30289(13) 0.18562(12) 0.02428(10) 0.0247(3) Uani 1 1 d . . . . .
H8 H 0.379063 0.170431 0.054585 0.030 Uiso 1 1 calc R U . . .
C9 C 0.29086(16) 0.25996(13) -0.04625(11) 0.0311(3) Uani 1 1 d . . . . .
H9 H 0.358441 0.293928 -0.063879 0.037 Uiso 1 1 calc R U . . .
C10 C 0.18133(17) 0.28506(14) -0.09111(11) 0.0342(4) Uani 1 1 d . . . . .
H10 H 0.173711 0.337538 -0.138026 0.041 Uiso 1 1 calc R U . . .
C11 C 0.08268(15) 0.23211(14) -0.06629(10) 0.0318(3) Uani 1 1 d . . . . .
H11 H 0.006871 0.247670 -0.097270 0.038 Uiso 1 1 calc R U . . .
C12 C 0.09396(13) 0.15710(13) 0.00303(10) 0.0257(3) Uani 1 1 d . . . . .
H12 H 0.025191 0.121254 0.018212 0.031 Uiso 1 1 calc R U . . .
C13 C 0.12392(12) 0.37129(12) 0.27595(10) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.07629(13) 0.32740(12) 0.18253(10) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.090282 0.257266 0.166778 0.030 Uiso 1 1 calc R U . . .
C15 C 0.00952(14) 0.38319(13) 0.11264(10) 0.0283(3) Uani 1 1 d . . . . .
H15 H -0.020811 0.351059 0.050298 0.034 Uiso 1 1 calc R U . . .
C16 C -0.01329(14) 0.48573(13) 0.13320(11) 0.0291(3) Uani 1 1 d . . . . .
H16 H -0.060539 0.523290 0.085851 0.035 Uiso 1 1 calc R U . . .
C17 C 0.03455(14) 0.53210(12) 0.22452(11) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.020386 0.602472 0.239461 0.034 Uiso 1 1 calc R U . . .
C18 C 0.10273(13) 0.47711(12) 0.29427(10) 0.0248(3) Uani 1 1 d . . . . .
H18 H 0.135889 0.511532 0.355753 0.030 Uiso 1 1 calc R U . . .
C19 C 0.18570(13) 0.31792(11) 0.46992(10) 0.0220(3) Uani 1 1 d . . . . .
C20 C 0.08631(13) 0.35632(11) 0.47924(10) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.029940 0.373956 0.424818 0.028 Uiso 1 1 calc R U . . .
C21 C 0.06876(15) 0.36902(12) 0.56608(11) 0.0282(3) Uani 1 1 d . . . . .
H21 H 0.001836 0.396746 0.570259 0.034 Uiso 1 1 calc R U . . .
C22 C 0.14779(16) 0.34170(13) 0.64674(11) 0.0329(4) Uani 1 1 d . . . . .
H22 H 0.135331 0.350151 0.705976 0.040 Uiso 1 1 calc R U . . .
C23 C 0.24560(15) 0.30171(13) 0.63945(11) 0.0310(3) Uani 1 1 d . . . . .
H23 H 0.299767 0.281612 0.694039 0.037 Uiso 1 1 calc R U . . .
C24 C 0.26470(14) 0.29096(12) 0.55322(10) 0.0260(3) Uani 1 1 d . . . . .
H24 H 0.332849 0.264705 0.550072 0.031 Uiso 1 1 calc R U . . .
C25 C -0.12495(14) 0.04508(13) 0.16115(10) 0.0282(3) Uani 1 1 d . . . . .
H25A H -0.208687 0.019785 0.157038 0.042 Uiso 1 1 calc R U . . .
H25B H -0.100262 -0.008957 0.126527 0.042 Uiso 1 1 calc R U . . .
H25C H -0.114269 0.117541 0.134045 0.042 Uiso 1 1 calc R U . . .
C26 C -0.08962(13) 0.13755(13) 0.31083(11) 0.0271(3) Uani 1 1 d . . . . .
H26A H -0.173076 0.111955 0.307475 0.041 Uiso 1 1 calc R U . . .
H26B H -0.080006 0.209202 0.282317 0.041 Uiso 1 1 calc R U . . .
H26C H -0.040636 0.146213 0.376527 0.041 Uiso 1 1 calc R U . . .
C27 C -0.06806(13) -0.05339(12) 0.30153(11) 0.0271(3) Uani 1 1 d . . . . .
H27A H -0.068507 -0.112604 0.256312 0.033 Uiso 1 1 calc R U . . .
H27B H -0.145449 -0.068721 0.314471 0.033 Uiso 1 1 calc R U . . .
C28 C 0.03053(13) -0.05522(13) 0.39175(10) 0.0264(3) Uani 1 1 d . . . . .
H28A H 0.031787 0.005059 0.436338 0.032 Uiso 1 1 calc R U . . .
H28B H 0.014277 -0.126901 0.420324 0.032 Uiso 1 1 calc R U . . .
C29 C 0.16069(14) -0.14363(12) 0.33303(11) 0.0282(3) Uani 1 1 d . . . . .
H29A H 0.148075 -0.205310 0.372750 0.042 Uiso 1 1 calc R U . . .
H29B H 0.240682 -0.134210 0.326723 0.042 Uiso 1 1 calc R U . . .
H29C H 0.102036 -0.159927 0.270995 0.042 Uiso 1 1 calc R U . . .
C30 C 0.24057(15) -0.01267(13) 0.46589(11) 0.0306(3) Uani 1 1 d . . . . .
H30A H 0.232943 0.056615 0.494094 0.046 Uiso 1 1 calc R U . . .
H30B H 0.318591 -0.003035 0.455756 0.046 Uiso 1 1 calc R U . . .
H30C H 0.232313 -0.072749 0.507950 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5604(6) 0.2265(5) 0.4641(5) 0.0367(10) Uani 0.763(5) 1 d D U P A 1
H31A H 0.559617 0.151569 0.440774 0.055 Uiso 0.763(5) 1 calc R U P A 1
H31B H 0.483835 0.228519 0.473881 0.055 Uiso 0.763(5) 1 calc R U P A 1
H31C H 0.623741 0.245927 0.523515 0.055 Uiso 0.763(5) 1 calc R U P A 1
C32 C 0.5823(3) 0.4173(3) 0.4327(3) 0.0412(7) Uani 0.763(5) 1 d D U P A 1
H32A H 0.507263 0.417263 0.445905 0.062 Uiso 0.763(5) 1 calc R U P A 1
H32B H 0.592079 0.471745 0.386327 0.062 Uiso 0.763(5) 1 calc R U P A 1
H32C H 0.648237 0.437194 0.490539 0.062 Uiso 0.763(5) 1 calc R U P A 1
C33 C 0.69189(19) 0.2995(2) 0.37521(16) 0.0353(6) Uani 0.763(5) 1 d D U P A 1
H33A H 0.690194 0.221052 0.358356 0.042 Uiso 0.763(5) 1 calc R U P A 1
H33B H 0.759249 0.323391 0.432607 0.042 Uiso 0.763(5) 1 calc R U P A 1
C34 C 0.7129(3) 0.3706(3) 0.2962(2) 0.0381(7) Uani 0.763(5) 1 d D U P A 1
H34A H 0.714928 0.449013 0.313367 0.046 Uiso 0.763(5) 1 calc R U P A 1
H34B H 0.791762 0.366250 0.290179 0.046 Uiso 0.763(5) 1 calc R U P A 1
C35 C 0.6424(7) 0.2385(7) 0.1624(5) 0.0342(12) Uani 0.763(5) 1 d D U P A 1
H35A H 0.722916 0.251866 0.156669 0.051 Uiso 0.763(5) 1 calc R U P A 1
H35B H 0.584670 0.220641 0.100082 0.051 Uiso 0.763(5) 1 calc R U P A 1
H35C H 0.632400 0.176089 0.201948 0.051 Uiso 0.763(5) 1 calc R U P A 1
C36 C 0.6316(6) 0.4287(5) 0.1415(3) 0.0457(11) Uani 0.763(5) 1 d D U P A 1
H36A H 0.711008 0.444262 0.133740 0.069 Uiso 0.763(5) 1 calc R U P A 1
H36B H 0.616808 0.495609 0.168120 0.069 Uiso 0.763(5) 1 calc R U P A 1
H36C H 0.572264 0.406480 0.080465 0.069 Uiso 0.763(5) 1 calc R U P A 1
C37 C 0.3679(6) 0.5562(5) 0.1067(4) 0.0655(15) Uani 0.571(5) 1 d D U P A 1
H37A H 0.442610 0.569844 0.089635 0.079 Uiso 0.571(5) 1 calc R U P A 1
H37B H 0.311498 0.497681 0.061227 0.079 Uiso 0.571(5) 1 calc R U P A 1
C38 C 0.3245(4) 0.6487(3) 0.0927(3) 0.0474(8) Uani 0.571(5) 1 d D U P A 1
H38A H 0.245877 0.634940 0.044615 0.057 Uiso 0.571(5) 1 calc R U P A 1
H38B H 0.378838 0.708091 0.072905 0.057 Uiso 0.571(5) 1 calc R U P A 1
C39 C 0.3145(12) 0.6798(10) 0.1878(4) 0.0392(13) Uani 0.571(5) 1 d D U P A 1
H39A H 0.230912 0.664157 0.188306 0.047 Uiso 0.571(5) 1 calc R U P A 1
H39B H 0.349443 0.759273 0.206771 0.047 Uiso 0.571(5) 1 calc R U P A 1
C40 C 0.3862(17) 0.6040(9) 0.2509(6) 0.0388(14) Uani 0.571(5) 1 d D U P A 1
H40A H 0.467246 0.645854 0.283167 0.047 Uiso 0.571(5) 1 calc R U P A 1
H40B H 0.347906 0.576515 0.298928 0.047 Uiso 0.571(5) 1 calc R U P A 1
C38A C 0.2784(6) 0.6270(4) 0.1092(4) 0.0474(8) Uani 0.429(5) 1 d D U P A 2
H38C H 0.190807 0.615752 0.086490 0.057 Uiso 0.429(5) 1 calc R U P A 2
H38D H 0.310751 0.682236 0.070536 0.057 Uiso 0.429(5) 1 calc R U P A 2
C39A C 0.3216(17) 0.6726(14) 0.2108(6) 0.0392(13) Uani 0.429(5) 1 d D U P A 2
H39C H 0.374416 0.746565 0.217483 0.047 Uiso 0.429(5) 1 calc R U P A 2
H39D H 0.253790 0.679737 0.233518 0.047 Uiso 0.429(5) 1 calc R U P A 2
C37A C 0.3142(5) 0.5211(4) 0.0974(3) 0.0376(12) Uani 0.429(5) 1 d D U P A 2
H37C H 0.358534 0.524783 0.050927 0.045 Uiso 0.429(5) 1 calc R U P A 2
H37D H 0.245077 0.458516 0.078759 0.045 Uiso 0.429(5) 1 calc R U P A 2
C40A C 0.389(2) 0.5890(13) 0.2655(8) 0.0388(14) Uani 0.429(5) 1 d D U P A 2
H40C H 0.470052 0.625656 0.302790 0.047 Uiso 0.429(5) 1 calc R U P A 2
H40D H 0.346902 0.550785 0.308113 0.047 Uiso 0.429(5) 1 calc R U P A 2
C33A C 0.6926(5) 0.3842(6) 0.3825(5) 0.0320(18) Uani 0.237(5) 1 d D U P A 2
H33C H 0.755887 0.378495 0.441061 0.038 Uiso 0.237(5) 1 calc R U P A 2
H33D H 0.701405 0.463450 0.368086 0.038 Uiso 0.237(5) 1 calc R U P A 2
C34A C 0.7103(8) 0.3182(9) 0.3039(6) 0.035(2) Uani 0.237(5) 1 d D U P A 2
H34C H 0.792129 0.345004 0.301231 0.042 Uiso 0.237(5) 1 calc R U P A 2
H34D H 0.703129 0.239265 0.319396 0.042 Uiso 0.237(5) 1 calc R U P A 2
N3A N 0.5768(7) 0.3474(8) 0.3986(7) 0.0278(5) Uani 0.237(5) 1 d D U P A 2
N4A N 0.627(2) 0.3240(15) 0.2100(12) 0.0307(6) Uani 0.237(5) 1 d D U P A 2
C32A C 0.5554(9) 0.4302(9) 0.4598(7) 0.0338(19) Uani 0.237(5) 1 d D U P A 2
H32D H 0.614694 0.436366 0.521565 0.051 Uiso 0.237(5) 1 calc R U P A 2
H32E H 0.475908 0.406731 0.466476 0.051 Uiso 0.237(5) 1 calc R U P A 2
H32F H 0.561509 0.502541 0.432092 0.051 Uiso 0.237(5) 1 calc R U P A 2
C36A C 0.6430(16) 0.4370(14) 0.1762(9) 0.035(3) Uani 0.237(5) 1 d D U P A 2
H36D H 0.718072 0.454232 0.161091 0.052 Uiso 0.237(5) 1 calc R U P A 2
H36E H 0.644157 0.490899 0.225058 0.052 Uiso 0.237(5) 1 calc R U P A 2
H36F H 0.577234 0.440961 0.119955 0.052 Uiso 0.237(5) 1 calc R U P A 2
C31A C 0.572(2) 0.2405(13) 0.4426(14) 0.036(3) Uani 0.237(5) 1 d D U P A 2
H31D H 0.593803 0.186909 0.405403 0.054 Uiso 0.237(5) 1 calc R U P A 2
H31E H 0.491620 0.212513 0.445828 0.054 Uiso 0.237(5) 1 calc R U P A 2
H31F H 0.627924 0.250839 0.506059 0.054 Uiso 0.237(5) 1 calc R U P A 2
C35A C 0.646(3) 0.246(2) 0.1436(18) 0.043(5) Uani 0.237(5) 1 d D U P A 2
H35D H 0.594357 0.252502 0.080464 0.065 Uiso 0.237(5) 1 calc R U P A 2
H35E H 0.627114 0.169605 0.162199 0.065 Uiso 0.237(5) 1 calc R U P A 2
H35F H 0.729020 0.263273 0.143962 0.065 Uiso 0.237(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
O O 0.0492 0.0322 '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'
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'
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
P1 K1 Li1 41.22(4) . . ?
P1 K1 C37A 115.94(7) . . ?
P1 K1 C36A 130.5(2) . . ?
P2 K1 Li1 41.78(4) . . ?
P2 K1 P1 82.649(11) . . ?
P2 K1 C7 99.18(3) . . ?
P2 K1 C37A 98.79(10) . . ?
P2 K1 C36A 146.7(2) . . ?
O1 K1 Li1 126.04(5) . . ?
O1 K1 P1 138.36(4) . . ?
O1 K1 P2 93.48(3) . . ?
O1 K1 N3 103.60(7) . . ?
O1 K1 N4 85.13(10) . . ?
O1 K1 C7 110.90(4) . . ?
O1 K1 C8 100.73(4) . . ?
O1 K1 C37A 23.56(8) . . ?
O1 K1 N3A 93.56(19) . . ?
O1 K1 N4A 89.0(4) . . ?
O1 K1 C36A 64.9(3) . . ?
N3 K1 Li1 102.90(6) . . ?
N3 K1 P1 117.62(6) . . ?
N3 K1 P2 88.18(4) . . ?
N3 K1 N4 64.26(10) . . ?
N3 K1 C7 144.08(6) . . ?
N3 K1 C8 138.40(6) . . ?
N4 K1 Li1 148.83(10) . . ?
N4 K1 P1 117.00(11) . . ?
N4 K1 P2 151.04(10) . . ?
N4 K1 C7 108.35(11) . . ?
N4 K1 C8 84.98(10) . . ?
C7 K1 Li1 64.31(5) . . ?
C7 K1 P1 31.15(3) . . ?
C7 K1 C37A 87.37(8) . . ?
C7 K1 C36A 111.9(2) . . ?
C8 K1 Li1 88.99(5) . . ?
C8 K1 P1 51.49(3) . . ?
C8 K1 P2 123.51(3) . . ?
C8 K1 C7 25.06(4) . . ?
C8 K1 C37A 78.69(8) . . ?
C8 K1 C36A 86.9(2) . . ?
C37A K1 Li1 117.34(10) . . ?
C37A K1 C36A 71.9(3) . . ?
N3A K1 Li1 106.96(17) . . ?
N3A K1 P1 127.10(19) . . ?
N3A K1 P2 85.39(16) . . ?
N3A K1 C7 154.64(19) . . ?
N3A K1 C8 146.31(18) . . ?
N3A K1 C37A 116.8(2) . . ?
N3A K1 N4A 64.7(3) . . ?
N3A K1 C36A 71.8(3) . . ?
N4A K1 Li1 145.0(3) . . ?
N4A K1 P1 114.4(4) . . ?
N4A K1 P2 150.1(3) . . ?
N4A K1 C7 107.7(3) . . ?
N4A K1 C8 85.0(3) . . ?
N4A K1 C37A 95.3(3) . . ?
N4A K1 C36A 24.3(3) . . ?
C36A K1 Li1 168.9(3) . . ?
P1 Li1 K1 60.79(5) . . ?
P2 Li1 K1 56.22(5) . . ?
P2 Li1 P1 116.35(9) . . ?
N1 Li1 K1 143.19(10) . . ?
N1 Li1 P1 115.80(11) . . ?
N1 Li1 P2 108.68(10) . . ?
N2 Li1 K1 128.19(10) . . ?
N2 Li1 P1 106.57(10) . . ?
N2 Li1 P2 117.94(11) . . ?
N2 Li1 N1 88.58(10) . . ?
Li1 P1 K1 77.99(6) . . ?
C1 P1 K1 80.69(4) . . ?
C1 P1 Li1 120.48(7) . . ?
C7 P1 K1 69.91(4) . . ?
C7 P1 Li1 119.67(7) . . ?
C7 P1 C1 103.20(6) . . ?
Li1 P2 K1 82.00(5) . . ?
C13 P2 K1 90.23(4) . . ?
C13 P2 Li1 100.97(7) . . ?
C19 P2 K1 154.05(5) . . ?
C19 P2 Li1 114.52(7) . . ?
C19 P2 C13 105.05(7) . . ?
C37 O1 K1 126.9(3) . . ?
C37 O1 C40 100.5(5) . . ?
C40 O1 K1 130.8(5) . . ?
C37A O1 K1 110.20(19) . . ?
C40A O1 K1 119.5(7) . . ?
C40A O1 C37A 116.6(7) . . ?
C25 N1 Li1 116.21(11) . . ?
C25 N1 C27 109.85(11) . . ?
C26 N1 Li1 110.70(11) . . ?
C26 N1 C25 108.81(12) . . ?
C26 N1 C27 109.96(12) . . ?
C27 N1 Li1 101.03(11) . . ?
C28 N2 Li1 99.35(11) . . ?
C29 N2 Li1 114.14(11) . . ?
C29 N2 C28 110.56(12) . . ?
C30 N2 Li1 113.88(11) . . ?
C30 N2 C28 109.14(12) . . ?
C30 N2 C29 109.31(12) . . ?
C31 N3 K1 115.4(3) . . ?
C31 N3 C32 108.1(4) . . ?
C31 N3 C33 110.5(3) . . ?
C32 N3 K1 97.72(18) . . ?
C33 N3 K1 112.04(15) . . ?
C33 N3 C32 112.6(3) . . ?
C34 N4 K1 109.1(4) . . ?
C35 N4 K1 109.9(5) . . ?
C35 N4 C34 110.7(5) . . ?
C35 N4 C36 108.5(6) . . ?
C36 N4 K1 108.9(4) . . ?
C36 N4 C34 109.8(4) . . ?
C2 C1 P1 120.30(11) . . ?
C2 C1 C6 116.67(14) . . ?
C6 C1 P1 122.70(11) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.55(16) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.49(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.25(15) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.37(16) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.62(15) . . ?
C5 C6 H6 119.2 . . ?
P1 C7 K1 78.93(5) . . ?
C8 C7 K1 71.83(8) . . ?
C8 C7 P1 126.11(11) . . ?
C8 C7 C12 116.36(13) . . ?
C12 C7 K1 120.74(9) . . ?
C12 C7 P1 117.46(11) . . ?
K1 C8 H8 72.1 . . ?
C7 C8 K1 83.11(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 K1 114.80(10) . . ?
C9 C8 C7 121.63(14) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.70(15) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.88(14) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.62(15) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.78(15) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 P2 118.44(11) . . ?
C14 C13 C18 116.13(13) . . ?
C18 C13 P2 125.24(11) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.19(14) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.51(14) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.56(14) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.00(14) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.56(13) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 P2 125.89(11) . . ?
C20 C19 C24 116.35(13) . . ?
C24 C19 P2 117.69(11) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.60(14) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.76(15) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.89(14) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.54(15) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.84(15) . . ?
C23 C24 H24 119.1 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
N1 C27 C28 111.12(12) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
N2 C28 C27 112.01(12) . . ?
N2 C28 H28A 109.2 . . ?
N2 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
N3 C33 C34 113.6(2) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
N4 C34 C33 114.5(4) . . ?
N4 C34 H34A 108.6 . . ?
N4 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 107.2 . . ?
O1 C37 H37B 107.2 . . ?
H37A C37 H37B 106.8 . . ?
C38 C37 O1 120.7(4) . . ?
C38 C37 H37A 107.2 . . ?
C38 C37 H37B 107.2 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C37 C38 C39 103.5(5) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C38 C39 H39A 111.4 . . ?
C38 C39 H39B 111.4 . . ?
C38 C39 C40 101.8(7) . . ?
H39A C39 H39B 109.3 . . ?
C40 C39 H39A 111.4 . . ?
C40 C39 H39B 111.4 . . ?
O1 C40 C39 108.6(7) . . ?
O1 C40 H40A 110.0 . . ?
O1 C40 H40B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
H38C C38A H38D 107.9 . . ?
C39A C38A H38C 109.1 . . ?
C39A C38A H38D 109.1 . . ?
C37A C38A H38C 109.1 . . ?
C37A C38A H38D 109.1 . . ?
C37A C38A C39A 112.3(7) . . ?
C38A C39A H39C 110.6 . . ?
C38A C39A H39D 110.6 . . ?
H39C C39A H39D 108.7 . . ?
C40A C39A C38A 105.6(10) . . ?
C40A C39A H39C 110.6 . . ?
C40A C39A H39D 110.6 . . ?
K1 C37A H37C 104.7 . . ?
K1 C37A H37D 72.0 . . ?
O1 C37A K1 46.24(15) . . ?
O1 C37A H37C 111.6 . . ?
O1 C37A H37D 111.6 . . ?
C38A C37A K1 138.7(3) . . ?
C38A C37A O1 100.6(4) . . ?
C38A C37A H37C 111.6 . . ?
C38A C37A H37D 111.6 . . ?
H37C C37A H37D 109.4 . . ?
O1 C40A C39A 103.7(10) . . ?
O1 C40A H40C 111.0 . . ?
O1 C40A H40D 111.0 . . ?
C39A C40A H40C 111.0 . . ?
C39A C40A H40D 111.0 . . ?
H40C C40A H40D 109.0 . . ?
H33C C33A H33D 107.6 . . ?
C34A C33A H33C 108.7 . . ?
C34A C33A H33D 108.7 . . ?
N3A C33A H33C 108.7 . . ?
N3A C33A H33D 108.7 . . ?
N3A C33A C34A 114.1(7) . . ?
C33A C34A H34C 108.4 . . ?
C33A C34A H34D 108.4 . . ?
H34C C34A H34D 107.5 . . ?
N4A C34A C33A 115.5(13) . . ?
N4A C34A H34C 108.4 . . ?
N4A C34A H34D 108.4 . . ?
C33A N3A K1 112.5(5) . . ?
C33A N3A C32A 110.6(7) . . ?
C32A N3A K1 111.5(6) . . ?
C31A N3A K1 102.7(10) . . ?
C31A N3A C33A 110.3(10) . . ?
C31A N3A C32A 109.0(11) . . ?
C34A N4A K1 107.7(15) . . ?
C36A N4A K1 101.1(14) . . ?
C36A N4A C34A 111.9(14) . . ?
C35A N4A K1 117.6(16) . . ?
C35A N4A C34A 109.1(18) . . ?
C35A N4A C36A 109(2) . . ?
N3A C32A H32D 109.5 . . ?
N3A C32A H32E 109.5 . . ?
N3A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
K1 C36A H36D 163.5 . . ?
K1 C36A H36E 82.5 . . ?
K1 C36A H36F 75.6 . . ?
N4A C36A K1 54.6(13) . . ?
N4A C36A H36D 109.5 . . ?
N4A C36A H36E 109.5 . . ?
N4A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N3A C31A H31D 109.5 . . ?
N3A C31A H31E 109.5 . . ?
N3A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N4A C35A H35D 109.5 . . ?
N4A C35A H35E 109.5 . . ?
N4A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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 Li1 3.862(2) . ?
K1 P1 3.4466(5) . ?
K1 P2 3.2419(4) . ?
K1 O1 2.6892(14) . ?
K1 N3 2.839(2) . ?
K1 N4 2.906(10) . ?
K1 C7 3.2983(14) . ?
K1 C8 3.1566(14) . ?
K1 C37A 3.494(5) . ?
K1 N3A 2.825(9) . ?
K1 N4A 2.92(3) . ?
K1 C36A 3.519(18) . ?
Li1 P1 2.602(2) . ?
Li1 P2 2.599(3) . ?
Li1 N1 2.130(3) . ?
Li1 N2 2.126(3) . ?
P1 C1 1.8286(15) . ?
P1 C7 1.8168(14) . ?
P2 C13 1.8244(15) . ?
P2 C19 1.8127(14) . ?
O1 C37 1.386(4) . ?
O1 C40 1.437(6) . ?
O1 C37A 1.488(5) . ?
O1 C40A 1.440(8) . ?
N1 C25 1.4722(18) . ?
N1 C26 1.4717(18) . ?
N1 C27 1.4763(19) . ?
N2 C28 1.4749(19) . ?
N2 C29 1.4694(19) . ?
N2 C30 1.4661(19) . ?
N3 C31 1.460(4) . ?
N3 C32 1.468(3) . ?
N3 C33 1.465(3) . ?
N4 C34 1.468(4) . ?
N4 C35 1.465(5) . ?
N4 C36 1.466(4) . ?
C1 C2 1.405(2) . ?
C1 C6 1.407(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(2) . ?
C7 C12 1.413(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(2) . ?
C13 C18 1.411(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(2) . ?
C19 C24 1.412(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?
C24 H24 0.9500 . ?
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 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.330(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.516(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.527(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.521(8) . ?
C38A C37A 1.470(6) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.520(8) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.514(8) . ?
C33A N3A 1.471(8) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A N4A 1.477(10) . ?
N3A C32A 1.473(8) . ?
N3A C31A 1.467(9) . ?
N4A C36A 1.475(10) . ?
N4A C35A 1.474(10) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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 P1 C1 C2 70.14(11) . . . . ?
K1 P1 C1 C6 -116.66(12) . . . . ?
K1 P1 C7 C8 57.59(12) . . . . ?
K1 P1 C7 C12 -119.03(11) . . . . ?
K1 P2 C13 C14 55.42(11) . . . . ?
K1 P2 C13 C18 -119.32(12) . . . . ?
K1 P2 C19 C20 142.25(10) . . . . ?
K1 P2 C19 C24 -40.91(18) . . . . ?
K1 O1 C37 C38 152.0(4) . . . . ?
K1 O1 C40 C39 -144.0(7) . . . . ?
K1 O1 C37A C38A 151.5(3) . . . . ?
K1 O1 C40A C39A -148.0(11) . . . . ?
K1 N3 C33 C34 43.3(2) . . . . ?
K1 N4 C34 C33 44.4(4) . . . . ?
K1 C7 C8 C9 -114.95(14) . . . . ?
K1 C7 C12 C11 81.86(15) . . . . ?
K1 C8 C9 C10 -96.63(16) . . . . ?
Li1 P1 C1 C2 0.09(15) . . . . ?
Li1 P1 C1 C6 173.29(12) . . . . ?
Li1 P1 C7 K1 62.39(8) . . . . ?
Li1 P1 C7 C8 119.98(13) . . . . ?
Li1 P1 C7 C12 -56.63(13) . . . . ?
Li1 P2 C13 C14 -26.47(13) . . . . ?
Li1 P2 C13 C18 158.79(13) . . . . ?
Li1 P2 C19 C20 -91.76(14) . . . . ?
Li1 P2 C19 C24 85.07(13) . . . . ?
Li1 N1 C27 C28 39.54(14) . . . . ?
Li1 N2 C28 C27 45.08(14) . . . . ?
P1 C1 C2 C3 171.93(12) . . . . ?
P1 C1 C6 C5 -173.86(12) . . . . ?
P1 C7 C8 K1 -60.70(11) . . . . ?
P1 C7 C8 C9 -175.64(12) . . . . ?
P1 C7 C12 C11 175.14(11) . . . . ?
P2 C13 C14 C15 -176.91(12) . . . . ?
P2 C13 C18 C17 177.43(11) . . . . ?
P2 C19 C20 C21 178.18(11) . . . . ?
P2 C19 C24 C23 -177.17(11) . . . . ?
O1 C37 C38 C39 0.3(9) . . . . ?
N1 C27 C28 N2 -63.17(16) . . . . ?
N3 C33 C34 N4 -62.8(5) . . . . ?
C1 P1 C7 K1 -74.77(5) . . . . ?
C1 P1 C7 C8 -17.18(14) . . . . ?
C1 P1 C7 C12 166.20(11) . . . . ?
C1 C2 C3 C4 2.1(2) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C4 C5 C6 C1 2.1(2) . . . . ?
C6 C1 C2 C3 -1.7(2) . . . . ?
C7 P1 C1 C2 136.82(12) . . . . ?
C7 P1 C1 C6 -49.99(13) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C7 C12 C11 -1.8(2) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C10 C11 C12 C7 0.8(2) . . . . ?
C12 C7 C8 K1 115.96(11) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
C13 P2 C19 C20 18.06(14) . . . . ?
C13 P2 C19 C24 -165.10(11) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C13 C18 C17 2.6(2) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C16 C17 C18 C13 -1.5(2) . . . . ?
C18 C13 C14 C15 -1.7(2) . . . . ?
C19 P2 C13 C14 -145.80(11) . . . . ?
C19 P2 C13 C18 39.46(14) . . . . ?
C19 C20 C21 C22 -1.5(2) . . . . ?
C20 C19 C24 C23 0.0(2) . . . . ?
C20 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C24 1.0(2) . . . . ?
C22 C23 C24 C19 -1.1(2) . . . . ?
C24 C19 C20 C21 1.3(2) . . . . ?
C25 N1 C27 C28 162.82(12) . . . . ?
C26 N1 C27 C28 -77.46(15) . . . . ?
C29 N2 C28 C27 -75.22(15) . . . . ?
C30 N2 C28 C27 164.51(12) . . . . ?
C31 N3 C33 C34 173.4(4) . . . . ?
C32 N3 C33 C34 -65.7(3) . . . . ?
C35 N4 C34 C33 -76.6(7) . . . . ?
C36 N4 C34 C33 163.7(5) . . . . ?
C37 O1 C40 C39 21.1(13) . . . . ?
C37 C38 C39 C40 12.7(11) . . . . ?
C38 C39 C40 O1 -21.6(15) . . . . ?
C40 O1 C37 C38 -13.9(11) . . . . ?
C38A C39A C40A O1 6(2) . . . . ?
C39A C38A C37A K1 25.4(11) . . . . ?
C39A C38A C37A O1 -6.1(10) . . . . ?
C37A O1 C40A C39A -11(2) . . . . ?
C37A C38A C39A C40A 0.0(17) . . . . ?
C40A O1 C37A K1 -140.4(12) . . . . ?
C40A O1 C37A C38A 11.1(13) . . . . ?
C33A C34A N4A K1 -44.7(12) . . . . ?
C33A C34A N4A C36A 66(2) . . . . ?
C33A C34A N4A C35A -173.3(18) . . . . ?
C34A C33A N3A K1 -41.5(8) . . . . ?
C34A C33A N3A C32A -166.9(9) . . . . ?
C34A C33A N3A C31A 72.5(13) . . . . ?
C34A N4A C36A K1 -114(2) . . . . ?
N3A C33A C34A N4A 62.2(15) . . . . ?
C35A N4A C36A K1 124.6(18) . . . . ?
