#------------------------------------------------------------------------------
#$Date: 2022-04-08 04:15:56 +0300 (Fri, 08 Apr 2022) $
#$Revision: 274426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244745.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_7244745
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Szynkiewicz, Natalia'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Activation of the CP bond in phosphanylphosphaalkenes
 (CP--P bond system) in the reaction with nucleophilic reagents:
 MeLi, nBuLi and tBuLi
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              10989
_journal_page_last               10996
_journal_paper_doi               10.1039/D1RA09215D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C72 H88 Li1 P6, C12 H30 Li1 O6'
_chemical_formula_sum            'C84 H118 Li2 O6 P6'
_chemical_formula_weight         1423.48
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-07-01T15:04:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                115.094(3)
_cell_angle_beta                 100.381(3)
_cell_angle_gamma                98.093(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1986(5)
_cell_length_b                   19.2100(8)
_cell_length_c                   20.5903(9)
_cell_measurement_reflns_used    20560
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     4168.4(3)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      ' 210 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36927
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     905
_refine_ls_number_reflns         19849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1257P)²+2.5439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2549
_reflns_Friedel_coverage         0
_reflns_number_gt                10756
_reflns_number_total             19849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra09215d2.cif
_cod_data_source_block           3a'
_cod_database_code               7244745
_shelx_estimated_absorpt_t_min   0.96
_shelx_estimated_absorpt_t_max   0.965
loop_
_symmetry_equiv_pos_as_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
C1 C -0.1208(4) 0.5929(2) 0.3337(2) 0.0384(9) Uani 1 1 d . . . . .
C71 C 0.4860(4) 0.4552(3) 0.3167(2) 0.0487(12) Uani 1 1 d . . . . .
H71A H 0.536856 0.446061 0.283586 0.073 Uiso 1 1 calc R U . . .
H71B H 0.451409 0.404921 0.314729 0.073 Uiso 1 1 calc R U . . .
H71C H 0.530594 0.492528 0.367758 0.073 Uiso 1 1 calc R U . . .
C72 C 0.4564(4) 0.5844(3) 0.2888(3) 0.0462(11) Uani 1 1 d . . . . .
H72A H 0.498145 0.622197 0.340386 0.069 Uiso 1 1 calc R U . . .
H72B H 0.404749 0.6091 0.268226 0.069 Uiso 1 1 calc R U . . .
H72C H 0.511275 0.569098 0.259116 0.069 Uiso 1 1 calc R U . . .
C2 C -0.0857(5) 0.5967(3) 0.4113(3) 0.0572(14) Uani 1 1 d . . . . .
H2A H -0.148825 0.564695 0.417712 0.086 Uiso 1 1 calc R U . . .
H2B H -0.068637 0.651797 0.449857 0.086 Uiso 1 1 calc R U . . .
H2C H -0.017239 0.575899 0.415575 0.086 Uiso 1 1 calc R U . . .
C35 C 0.4204(5) 0.5713(3) 0.5149(3) 0.0582(14) Uani 1 1 d . . . . .
H35A H 0.442776 0.607617 0.568386 0.087 Uiso 1 1 calc R U . . .
H35B H 0.479819 0.583784 0.492502 0.087 Uiso 1 1 calc R U . . .
H35C H 0.411822 0.516631 0.507127 0.087 Uiso 1 1 calc R U . . .
C3 C -0.2345(4) 0.6185(3) 0.3283(3) 0.0555(13) Uani 1 1 d . . . . .
H3A H -0.266819 0.608584 0.277115 0.083 Uiso 1 1 calc R U . . .
H3B H -0.220314 0.675111 0.36216 0.083 Uiso 1 1 calc R U . . .
H3C H -0.288759 0.588034 0.342035 0.083 Uiso 1 1 calc R U . . .
C4 C -0.1383(4) 0.5078(3) 0.2759(3) 0.0494(12) Uani 1 1 d . . . . .
H4A H -0.192704 0.472933 0.285393 0.074 Uiso 1 1 calc R U . . .
H4B H -0.0646 0.492966 0.278755 0.074 Uiso 1 1 calc R U . . .
H4C H -0.168891 0.502547 0.226226 0.074 Uiso 1 1 calc R U . . .
C5 C -0.0146(4) 0.6547(3) 0.2370(2) 0.0421(10) Uani 1 1 d . . . . .
C6 C -0.1371(4) 0.6472(4) 0.1971(3) 0.0613(15) Uani 1 1 d . . . . .
H6A H -0.166292 0.690807 0.228872 0.092 Uiso 1 1 calc R U . . .
H6B H -0.18613 0.596512 0.186452 0.092 Uiso 1 1 calc R U . . .
H6C H -0.13767 0.649314 0.150329 0.092 Uiso 1 1 calc R U . . .
C7 C 0.0277(4) 0.5842(3) 0.1887(2) 0.0520(12) Uani 1 1 d . . . . .
H7A H -0.016497 0.535478 0.185339 0.078 Uiso 1 1 calc R U . . .
H7B H 0.109303 0.59182 0.210949 0.078 Uiso 1 1 calc R U . . .
H7C H 0.017387 0.579907 0.138688 0.078 Uiso 1 1 calc R U . . .
C8 C 0.0622(4) 0.7320(3) 0.2491(3) 0.0529(13) Uani 1 1 d . . . . .
H8A H 0.062846 0.729905 0.200759 0.079 Uiso 1 1 calc R U . . .
H8B H 0.140676 0.738542 0.276453 0.079 Uiso 1 1 calc R U . . .
H8C H 0.032305 0.776885 0.277764 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2125(3) 0.7106(2) 0.4634(2) 0.0324(8) Uani 1 1 d . . . . .
H9 H 0.152338 0.701595 0.488117 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2307(3) 0.7946(2) 0.4738(2) 0.0336(9) Uani 1 1 d . . . . .
C11 C 0.3095(4) 0.8238(2) 0.4451(2) 0.0374(9) Uani 1 1 d . . . . .
H11 H 0.360399 0.792967 0.424363 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3161(4) 0.8975(2) 0.4458(2) 0.0354(9) Uani 1 1 d . . . . .
H12 H 0.370745 0.915679 0.425412 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2428(3) 0.9448(2) 0.4763(2) 0.0316(8) Uani 1 1 d . . . . .
C14 C 0.1658(4) 0.9146(2) 0.5064(2) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.115182 0.945132 0.528035 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1611(4) 0.8418(2) 0.5055(2) 0.0390(9) Uani 1 1 d . . . . .
H15 H 0.108522 0.824126 0.527347 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2481(3) 1.0224(2) 0.4780(2) 0.0320(8) Uani 1 1 d . . . . .
C17 C 0.3517(4) 1.0689(2) 0.4825(2) 0.0358(9) Uani 1 1 d . . . . .
H17 H 0.419265 1.049651 0.484119 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3570(4) 1.1422(3) 0.4845(2) 0.0423(10) Uani 1 1 d . . . . .
H18 H 0.427915 1.172627 0.487406 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2608(4) 1.1714(3) 0.4823(3) 0.0473(11) Uani 1 1 d . . . . .
H19 H 0.264825 1.221792 0.48385 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1586(4) 1.1271(3) 0.4780(3) 0.0469(11) Uani 1 1 d . . . . .
H20 H 0.092049 1.147426 0.477091 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1513(4) 1.0529(3) 0.4748(2) 0.0403(10) Uani 1 1 d . . . . .
H21 H 0.079274 1.022518 0.470314 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3206(4) 0.6905(2) 0.4945(2) 0.0345(9) Uani 1 1 d . . . . .
H22 H 0.377601 0.697038 0.466892 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3787(4) 0.7425(2) 0.5768(2) 0.0353(9) Uani 1 1 d . . . . .
C24 C 0.4970(4) 0.7588(2) 0.6035(2) 0.0368(9) Uani 1 1 d . . . . .
H24 H 0.541684 0.741006 0.569064 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5522(4) 0.8004(2) 0.6791(2) 0.0377(9) Uani 1 1 d . . . . .
H25 H 0.633484 0.810873 0.695303 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4896(4) 0.8270(2) 0.7317(2) 0.0332(9) Uani 1 1 d . . . . .
C27 C 0.3710(4) 0.8123(2) 0.7050(2) 0.0369(9) Uani 1 1 d . . . . .
H27 H 0.326331 0.830836 0.73924 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3170(4) 0.7713(2) 0.6295(2) 0.0357(9) Uani 1 1 d . . . . .
H28 H 0.236076 0.762522 0.613082 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2004(5) 0.5788(3) 0.5347(3) 0.0540(13) Uani 1 1 d . . . . .
H36A H 0.184743 0.525267 0.530316 0.081 Uiso 1 1 calc R U . . .
H36B H 0.127599 0.59228 0.522328 0.081 Uiso 1 1 calc R U . . .
H36C H 0.243702 0.616845 0.585881 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5459(4) 0.8706(2) 0.8127(2) 0.0363(9) Uani 1 1 d . . . . .
C30 C 0.6544(4) 0.9212(3) 0.8410(2) 0.0423(10) Uani 1 1 d . . . . .
H30 H 0.69647 0.925141 0.807661 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7035(4) 0.9666(3) 0.9179(3) 0.0498(12) Uani 1 1 d . . . . .
H31 H 0.777704 1.001469 0.936211 0.06 Uiso 1 1 calc R U . . .
C32 C 0.6439(4) 0.9606(3) 0.9665(3) 0.0513(12) Uani 1 1 d . . . . .
H32 H 0.676788 0.991628 1.01862 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5370(4) 0.9099(3) 0.9401(3) 0.0526(12) Uani 1 1 d . . . . .
H33 H 0.496295 0.905832 0.974087 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4878(4) 0.8644(3) 0.8637(2) 0.0465(11) Uani 1 1 d . . . . .
H34 H 0.414302 0.828784 0.845938 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0842(4) 0.2253(2) 0.1827(2) 0.0364(9) Uani 1 1 d . . . . .
C39 C -0.1600(4) 0.2826(3) 0.2049(3) 0.0452(11) Uani 1 1 d . . . . .
H39A H -0.235398 0.259594 0.168423 0.068 Uiso 1 1 calc R U . . .
H39B H -0.124379 0.332459 0.206382 0.068 Uiso 1 1 calc R U . . .
H39C H -0.169262 0.292785 0.254161 0.068 Uiso 1 1 calc R U . . .
C38 C -0.1335(4) 0.1503(3) 0.1883(3) 0.0553(13) Uani 1 1 d . . . . .
H38A H -0.138054 0.164994 0.239298 0.083 Uiso 1 1 calc R U . . .
H38B H -0.083224 0.113808 0.175141 0.083 Uiso 1 1 calc R U . . .
H38C H -0.21047 0.124387 0.153946 0.083 Uiso 1 1 calc R U . . .
C40 C -0.0889(4) 0.1989(4) 0.1000(3) 0.0652(17) Uani 1 1 d . . . . .
H40A H -0.167875 0.17125 0.069391 0.098 Uiso 1 1 calc R U . . .
H40B H -0.03813 0.163134 0.084958 0.098 Uiso 1 1 calc R U . . .
H40C H -0.063742 0.245516 0.093219 0.098 Uiso 1 1 calc R U . . .
C41 C 0.0924(4) 0.3064(2) 0.3389(2) 0.0430(10) Uani 1 1 d . . . . .
C42 C 0.0322(4) 0.3704(3) 0.3739(2) 0.0533(13) Uani 1 1 d . . . . .
H42A H -0.050632 0.347215 0.359543 0.08 Uiso 1 1 calc R U . . .
H42B H 0.046462 0.410454 0.356736 0.08 Uiso 1 1 calc R U . . .
H42C H 0.061465 0.395355 0.428173 0.08 Uiso 1 1 calc R U . . .
C44 C 0.0559(8) 0.2382(3) 0.3565(3) 0.099(3) Uani 1 1 d . . . . .
H44A H 0.078263 0.257609 0.410489 0.149 Uiso 1 1 calc R U . . .
H44B H 0.093685 0.195951 0.332803 0.149 Uiso 1 1 calc R U . . .
H44C H -0.027655 0.217482 0.337456 0.149 Uiso 1 1 calc R U . . .
C43 C 0.2225(5) 0.3403(3) 0.3736(3) 0.0587(14) Uani 1 1 d . . . . .
H43A H 0.248326 0.384068 0.362984 0.088 Uiso 1 1 calc R U . . .
H43B H 0.262589 0.298661 0.352442 0.088 Uiso 1 1 calc R U . . .
H43C H 0.23955 0.359814 0.427589 0.088 Uiso 1 1 calc R U . . .
C45 C 0.2426(3) 0.3487(2) 0.1756(2) 0.0289(8) Uani 1 1 d . . . . .
H45 H 0.291793 0.326976 0.202998 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1952(3) 0.2864(2) 0.0953(2) 0.0297(8) Uani 1 1 d . . . . .
C47 C 0.1402(3) 0.3046(2) 0.0412(2) 0.0316(8) Uani 1 1 d . . . . .
H47 H 0.141395 0.358391 0.053643 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0837(3) 0.2459(2) -0.0307(2) 0.0328(8) Uani 1 1 d . . . . .
H48 H 0.046692 0.260197 -0.066335 0.039 Uiso 1 1 calc R U . . .
C49 C 0.0806(3) 0.1664(2) -0.0513(2) 0.0328(9) Uani 1 1 d . . . . .
C50 C 0.1404(3) 0.1492(2) 0.0029(2) 0.0338(9) Uani 1 1 d . . . . .
H50 H 0.142805 0.095835 -0.009825 0.041 Uiso 1 1 calc R U . . .
C51 C 0.1957(3) 0.2079(2) 0.0741(2) 0.0343(9) Uani 1 1 d . . . . .
H51 H 0.235027 0.194038 0.109395 0.041 Uiso 1 1 calc R U . . .
C52 C 0.0155(3) 0.1020(2) -0.1269(2) 0.0348(9) Uani 1 1 d . . . . .
C53 C -0.0051(4) 0.1171(3) -0.1878(2) 0.0402(10) Uani 1 1 d . . . . .
H53 H 0.023046 0.168941 -0.181201 0.048 Uiso 1 1 calc R U . . .
C54 C -0.0666(4) 0.0571(3) -0.2583(2) 0.0484(11) Uani 1 1 d . . . . .
H54 H -0.080741 0.068559 -0.299169 0.058 Uiso 1 1 calc R U . . .
C55 C -0.1065(4) -0.0181(3) -0.2689(2) 0.0468(11) Uani 1 1 d . . . . .
H55 H -0.148166 -0.058694 -0.317091 0.056 Uiso 1 1 calc R U . . .
C56 C -0.0867(4) -0.0352(3) -0.2100(3) 0.0460(11) Uani 1 1 d . . . . .
H56 H -0.113663 -0.087731 -0.217882 0.055 Uiso 1 1 calc R U . . .
C57 C -0.0264(4) 0.0250(2) -0.1380(2) 0.0400(10) Uani 1 1 d . . . . .
H57 H -0.014347 0.013307 -0.097217 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3157(3) 0.4267(2) 0.1850(2) 0.0300(8) Uani 1 1 d . . . . .
H58 H 0.261836 0.450952 0.163483 0.036 Uiso 1 1 calc R U . . .
C59 C 0.4089(3) 0.4173(2) 0.14464(19) 0.0280(8) Uani 1 1 d . . . . .
C64 C 0.4708(3) 0.3599(2) 0.1363(2) 0.0317(8) Uani 1 1 d . . . . .
H64 H 0.449274 0.321342 0.152046 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5638(3) 0.3579(2) 0.1055(2) 0.0321(8) Uani 1 1 d . . . . .
H63 H 0.603602 0.317472 0.099985 0.039 Uiso 1 1 calc R U . . .
C62 C 0.5996(3) 0.4136(2) 0.08245(19) 0.0291(8) Uani 1 1 d . . . . .
C61 C 0.5357(3) 0.4696(2) 0.0890(2) 0.0339(9) Uani 1 1 d . . . . .
H61 H 0.556593 0.507831 0.072734 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4423(3) 0.4710(2) 0.1187(2) 0.0337(9) Uani 1 1 d . . . . .
H60 H 0.399862 0.509595 0.121397 0.04 Uiso 1 1 calc R U . . .
C65 C 0.7020(3) 0.4137(2) 0.05277(19) 0.0302(8) Uani 1 1 d . . . . .
C70 C 0.7918(3) 0.3848(2) 0.0757(2) 0.0325(8) Uani 1 1 d . . . . .
H70 H 0.786943 0.364861 0.110431 0.039 Uiso 1 1 calc R U . . .
C69 C 0.8879(3) 0.3845(3) 0.0489(2) 0.0382(9) Uani 1 1 d . . . . .
H69 H 0.948546 0.365003 0.065692 0.046 Uiso 1 1 calc R U . . .
C68 C 0.8962(4) 0.4124(3) -0.0024(2) 0.0406(10) Uani 1 1 d . . . . .
H68 H 0.961932 0.411644 -0.021191 0.049 Uiso 1 1 calc R U . . .
C67 C 0.8083(4) 0.4414(3) -0.0261(2) 0.0446(11) Uani 1 1 d . . . . .
H67 H 0.813231 0.460096 -0.06165 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7123(3) 0.4432(3) 0.0021(2) 0.0366(9) Uani 1 1 d . . . . .
H66 H 0.653292 0.464782 -0.013336 0.044 Uiso 1 1 calc R U . . .
C73 C 0.6513(4) 0.2502(3) -0.2451(3) 0.0569(13) Uani 1 1 d . . . . .
H73A H 0.673995 0.201641 -0.273967 0.085 Uiso 1 1 calc R U . . .
H73B H 0.695773 0.27426 -0.192959 0.085 Uiso 1 1 calc R U . . .
H73C H 0.666327 0.287544 -0.265186 0.085 Uiso 1 1 calc R U . . .
C74 C 0.4634(4) 0.2029(3) -0.3236(2) 0.0468(11) Uani 1 1 d . . . . .
H74A H 0.478858 0.152341 -0.356799 0.056 Uiso 1 1 calc R U . . .
H74B H 0.482549 0.241855 -0.341974 0.056 Uiso 1 1 calc R U . . .
C75 C 0.3395(4) 0.1904(3) -0.3234(3) 0.0478(11) Uani 1 1 d . . . . .
H75A H 0.322572 0.241771 -0.293711 0.057 Uiso 1 1 calc R U . . .
H75B H 0.289747 0.166862 -0.374836 0.057 Uiso 1 1 calc R U . . .
C76 C 0.2001(4) 0.1147(4) -0.2961(3) 0.0632(15) Uani 1 1 d . . . . .
H76A H 0.171847 0.161569 -0.270182 0.095 Uiso 1 1 calc R U . . .
H76B H 0.191423 0.079874 -0.272806 0.095 Uiso 1 1 calc R U . . .
H76C H 0.155634 0.086127 -0.348478 0.095 Uiso 1 1 calc R U . . .
C77 C 0.3597(9) 0.0185(4) -0.1727(5) 0.121(3) Uani 1 1 d . . . . .
H77A H 0.428456 0.019377 -0.139031 0.181 Uiso 1 1 calc R U . . .
H77B H 0.357238 -0.016892 -0.224227 0.181 Uiso 1 1 calc R U . . .
H77C H 0.291018 -0.000645 -0.160798 0.181 Uiso 1 1 calc R U . . .
C78 C 0.3706(6) 0.1499(3) -0.0889(3) 0.0633(15) Uani 1 1 d . . . . .
H78A H 0.446943 0.158901 -0.056166 0.076 Uiso 1 1 calc R U . . .
H78B H 0.310987 0.128145 -0.071028 0.076 Uiso 1 1 calc R U . . .
C79 C 0.3532(5) 0.2254(3) -0.0875(3) 0.0526(12) Uani 1 1 d . . . . .
H79A H 0.274679 0.217175 -0.117087 0.063 Uiso 1 1 calc R U . . .
H79B H 0.362995 0.265823 -0.035671 0.063 Uiso 1 1 calc R U . . .
C80 C 0.4269(4) 0.3237(3) -0.1176(3) 0.0518(12) Uani 1 1 d . . . . .
H80A H 0.349463 0.318246 -0.14561 0.078 Uiso 1 1 calc R U . . .
H80B H 0.483384 0.338151 -0.140974 0.078 Uiso 1 1 calc R U . . .
H80C H 0.442304 0.365142 -0.066259 0.078 Uiso 1 1 calc R U . . .
C81 C 0.6895(5) 0.2097(3) -0.0791(3) 0.0647(16) Uani 1 1 d . . . . .
H81A H 0.718755 0.184118 -0.049678 0.097 Uiso 1 1 calc R U . . .
H81B H 0.642859 0.244442 -0.053602 0.097 Uiso 1 1 calc R U . . .
H81C H 0.754174 0.241247 -0.084699 0.097 Uiso 1 1 calc R U . . .
C82 C 0.6773(5) 0.0964(3) -0.1888(3) 0.0706(18) Uani 1 1 d . . . . .
H82A H 0.711109 0.073819 -0.157055 0.085 Uiso 1 1 calc R U . . .
H82B H 0.741128 0.123629 -0.199826 0.085 Uiso 1 1 calc R U . . .
C83 C 0.6017(4) 0.0314(3) -0.2591(3) 0.0556(14) Uani 1 1 d . . . . .
H83A H 0.646253 0.014888 -0.296425 0.067 Uiso 1 1 calc R U . . .
H83B H 0.575325 -0.014525 -0.250757 0.067 Uiso 1 1 calc R U . . .
C84 C 0.4348(4) -0.0104(3) -0.3543(2) 0.0505(12) Uani 1 1 d . . . . .
H84A H 0.478209 -0.027701 -0.391632 0.076 Uiso 1 1 calc R U . . .
H84B H 0.371064 0.008515 -0.37218 0.076 Uiso 1 1 calc R U . . .
H84C H 0.404241 -0.055016 -0.346031 0.076 Uiso 1 1 calc R U . . .
Li1 Li 0.1922(6) 0.5065(4) 0.3310(4) 0.0350(15) Uani 1 1 d . . . . .
Li2 Li 0.4620(6) 0.1519(4) -0.2088(4) 0.0385(16) Uani 1 1 d . . . . .
O1 O 0.5305(3) 0.23118(19) -0.25004(16) 0.0442(7) Uani 1 1 d . . . . .
O2 O 0.3179(3) 0.1386(2) -0.29173(19) 0.0502(8) Uani 1 1 d . . . . .
O3 O 0.3631(4) 0.0956(2) -0.1640(2) 0.0639(10) Uani 1 1 d . . . . .
O4 O 0.4351(3) 0.25073(18) -0.11778(16) 0.0444(7) Uani 1 1 d . . . . .
O5 O 0.6213(3) 0.1513(2) -0.14993(18) 0.0588(10) Uani 1 1 d . . . . .
O6 O 0.5081(3) 0.0517(2) -0.28678(18) 0.0615(10) Uani 1 1 d . . . . .
P1 P 0.15791(9) 0.63912(6) 0.35854(6) 0.0359(3) Uani 1 1 d . . . . .
P2 P -0.00284(9) 0.67044(6) 0.33630(6) 0.0329(2) Uani 1 1 d . . . . .
P3 P 0.28377(10) 0.58234(6) 0.47134(5) 0.0343(2) Uani 1 1 d . . . . .
P4 P 0.11734(8) 0.37194(6) 0.21943(5) 0.0289(2) Uani 1 1 d . . . . .
P5 P 0.07550(9) 0.26678(6) 0.23384(5) 0.0319(2) Uani 1 1 d . . . . .
P6 P 0.37256(9) 0.49668(6) 0.28664(6) 0.0338(2) Uani 1 1 d . . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C4 C1 C3 110.3(4) . . ?
C4 C1 C2 107.8(4) . . ?
C3 C1 C2 106.5(4) . . ?
C4 C1 P2 117.6(3) . . ?
C3 C1 P2 109.6(3) . . ?
C2 C1 P2 104.3(3) . . ?
P6 C71 H71A 109.5 . . ?
P6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
P6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P6 C72 H72A 109.5 . . ?
P6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
P6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P3 C35 H35A 109.5 . . ?
P3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 109.0(4) . . ?
C6 C5 C8 108.7(4) . . ?
C7 C5 C8 109.7(4) . . ?
C6 C5 P2 111.5(3) . . ?
C7 C5 P2 114.8(3) . . ?
C8 C5 P2 102.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C22 114.5(3) . . ?
C10 C9 P1 108.3(3) . . ?
C22 C9 P1 107.8(3) . . ?
C10 C9 H9 108.7 . . ?
C22 C9 H9 108.7 . . ?
P1 C9 H9 108.7 . . ?
C15 C10 C11 117.5(4) . . ?
C15 C10 C9 120.6(4) . . ?
C11 C10 C9 121.6(4) . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 116.4(4) . . ?
C14 C13 C16 121.8(4) . . ?
C12 C13 C16 121.8(4) . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119 . . ?
C13 C14 H14 119 . . ?
C10 C15 C14 121.6(4) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C21 C16 C17 117.2(4) . . ?
C21 C16 C13 121.8(4) . . ?
C17 C16 C13 121.0(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C9 115.7(3) . . ?
C23 C22 P3 111.2(3) . . ?
C9 C22 P3 108.5(3) . . ?
C23 C22 H22 107 . . ?
C9 C22 H22 107 . . ?
P3 C22 H22 107 . . ?
C24 C23 C28 116.9(4) . . ?
C24 C23 C22 120.3(4) . . ?
C28 C23 C22 122.6(4) . . ?
C23 C24 C25 122.0(4) . . ?
C23 C24 H24 119 . . ?
C25 C24 H24 119 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C29 120.6(4) . . ?
C25 C26 C29 122.0(4) . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 121.6(4) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
P3 C36 H36A 109.5 . . ?
P3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C29 C34 117.7(4) . . ?
C30 C29 C26 121.8(4) . . ?
C34 C29 C26 120.4(4) . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C39 C37 C38 109.5(4) . . ?
C39 C37 C40 108.1(4) . . ?
C38 C37 C40 106.7(4) . . ?
C39 C37 P5 116.2(3) . . ?
C38 C37 P5 111.0(3) . . ?
C40 C37 P5 104.8(3) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C44 109.3(5) . . ?
C42 C41 C43 108.7(4) . . ?
C44 C41 C43 107.7(5) . . ?
C42 C41 P5 116.4(3) . . ?
C44 C41 P5 110.4(3) . . ?
C43 C41 P5 103.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C45 C58 113.2(3) . . ?
C46 C45 P4 109.2(2) . . ?
C58 C45 P4 108.7(3) . . ?
C46 C45 H45 108.6 . . ?
C58 C45 H45 108.6 . . ?
P4 C45 H45 108.6 . . ?
C51 C46 C47 117.5(4) . . ?
C51 C46 C45 121.1(3) . . ?
C47 C46 C45 121.2(4) . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.9(4) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 117.0(3) . . ?
C48 C49 C52 121.9(4) . . ?
C50 C49 C52 121.2(4) . . ?
C51 C50 C49 121.5(4) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C46 121.5(4) . . ?
C50 C51 H51 119.3 . . ?
C46 C51 H51 119.3 . . ?
C53 C52 C57 118.5(4) . . ?
C53 C52 C49 120.9(4) . . ?
C57 C52 C49 120.7(4) . . ?
C52 C53 C54 120.9(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.3(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.8(4) . . ?
C52 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C45 115.3(3) . . ?
C59 C58 P6 112.5(2) . . ?
C45 C58 P6 108.5(3) . . ?
C59 C58 H58 106.7 . . ?
C45 C58 H58 106.7 . . ?
P6 C58 H58 106.7 . . ?
C64 C59 C60 116.8(4) . . ?
C64 C59 C58 122.9(3) . . ?
C60 C59 C58 120.1(3) . . ?
C59 C64 C63 121.4(4) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C62 C63 C64 121.5(4) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C61 C62 C63 116.9(4) . . ?
C61 C62 C65 121.6(4) . . ?
C63 C62 C65 121.5(4) . . ?
C60 C61 C62 121.6(4) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C61 C60 C59 121.7(4) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C70 C65 C66 117.9(4) . . ?
C70 C65 C62 120.4(3) . . ?
C66 C65 C62 121.6(4) . . ?
C69 C70 C65 121.3(4) . . ?
C69 C70 H70 119.4 . . ?
C65 C70 H70 119.4 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C67 C66 120.2(4) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 C75 107.9(4) . . ?
O1 C74 H74A 110.1 . . ?
C75 C74 H74A 110.1 . . ?
O1 C74 H74B 110.1 . . ?
C75 C74 H74B 110.1 . . ?
H74A C74 H74B 108.4 . . ?
O2 C75 C74 108.2(4) . . ?
O2 C75 H75A 110.1 . . ?
C74 C75 H75A 110.1 . . ?
O2 C75 H75B 110.1 . . ?
C74 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
O2 C76 H76A 109.5 . . ?
O2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O3 C77 H77A 109.5 . . ?
O3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O3 C78 C79 107.7(4) . . ?
O3 C78 H78A 110.2 . . ?
C79 C78 H78A 110.2 . . ?
O3 C78 H78B 110.2 . . ?
C79 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O4 C79 C78 107.7(4) . . ?
O4 C79 H79A 110.2 . . ?
C78 C79 H79A 110.2 . . ?
O4 C79 H79B 110.2 . . ?
C78 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
O4 C80 H80A 109.5 . . ?
O4 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O4 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O5 C81 H81A 109.5 . . ?
O5 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O5 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O5 C82 C83 113.3(4) . . ?
O5 C82 H82A 108.9 . . ?
C83 C82 H82A 108.9 . . ?
O5 C82 H82B 108.9 . . ?
C83 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
O6 C83 C82 113.1(4) . . ?
O6 C83 H83A 109 . . ?
C82 C83 H83A 109 . . ?
O6 C83 H83B 109 . . ?
C82 C83 H83B 109 . . ?
H83A C83 H83B 107.8 . . ?
O6 C84 H84A 109.5 . . ?
O6 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O6 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
P1 Li1 P4 133.7(3) . . ?
P1 Li1 P6 108.4(3) . . ?
P4 Li1 P6 81.62(19) . . ?
P1 Li1 P3 79.08(19) . . ?
P4 Li1 P3 145.6(3) . . ?
P6 Li1 P3 99.3(2) . . ?
O3 Li2 O5 95.5(3) . . ?
O3 Li2 O2 93.3(3) . . ?
O5 Li2 O2 165.5(4) . . ?
O3 Li2 O4 78.1(3) . . ?
O5 Li2 O4 95.8(3) . . ?
O2 Li2 O4 97.3(3) . . ?
O3 Li2 O6 99.5(3) . . ?
O5 Li2 O6 75.7(3) . . ?
O2 Li2 O6 91.5(3) . . ?
O4 Li2 O6 171.0(4) . . ?
O3 Li2 O1 163.9(4) . . ?
O5 Li2 O1 96.4(3) . . ?
O2 Li2 O1 77.5(3) . . ?
O4 Li2 O1 89.9(3) . . ?
O6 Li2 O1 94.0(3) . . ?
C74 O1 C73 110.9(4) . . ?
C74 O1 Li2 107.1(3) . . ?
C73 O1 Li2 121.1(3) . . ?
C76 O2 C75 113.7(4) . . ?
C76 O2 Li2 127.2(4) . . ?
C75 O2 Li2 113.0(3) . . ?
C77 O3 C78 111.4(5) . . ?
C77 O3 Li2 125.3(4) . . ?
C78 O3 Li2 109.6(4) . . ?
C79 O4 C80 112.1(4) . . ?
C79 O4 Li2 111.0(3) . . ?
C80 O4 Li2 124.1(3) . . ?
C82 O5 C81 114.1(4) . . ?
C82 O5 Li2 117.3(3) . . ?
C81 O5 Li2 127.5(4) . . ?
C83 O6 C84 113.5(4) . . ?
C83 O6 Li2 116.1(3) . . ?
C84 O6 Li2 126.7(3) . . ?
C9 P1 P2 98.49(13) . . ?
C9 P1 Li1 111.1(2) . . ?
P2 P1 Li1 128.72(17) . . ?
C1 P2 C5 108.61(19) . . ?
C1 P2 P1 107.74(15) . . ?
C5 P2 P1 99.68(15) . . ?
C36 P3 C35 100.6(3) . . ?
C36 P3 C22 104.1(2) . . ?
C35 P3 C22 101.7(2) . . ?
C36 P3 Li1 119.8(2) . . ?
C35 P3 Li1 122.2(2) . . ?
C22 P3 Li1 105.8(2) . . ?
C45 P4 P5 98.62(13) . . ?
C45 P4 Li1 106.7(2) . . ?
P5 P4 Li1 120.33(17) . . ?
C37 P5 C41 108.8(2) . . ?
C37 P5 P4 102.32(14) . . ?
C41 P5 P4 104.68(14) . . ?
C72 P6 C71 101.5(2) . . ?
C72 P6 C58 103.5(2) . . ?
C71 P6 C58 102.75(19) . . ?
C72 P6 Li1 118.5(2) . . ?
C71 P6 Li1 124.7(2) . . ?
C58 P6 Li1 103.00(19) . . ?
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
C1 C4 1.514(6) . ?
C1 C3 1.536(7) . ?
C1 C2 1.545(6) . ?
C1 P2 1.895(4) . ?
C71 P6 1.831(5) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 P6 1.822(4) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C35 P3 1.830(5) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.525(6) . ?
C5 C7 1.526(7) . ?
C5 C8 1.534(6) . ?
C5 P2 1.911(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.513(5) . ?
C9 C22 1.531(5) . ?
C9 P1 1.924(4) . ?
C9 H9 1 . ?
C10 C15 1.373(6) . ?
C10 C11 1.386(6) . ?
C11 C12 1.401(6) . ?
C11 H11 0.95 . ?
C12 C13 1.401(6) . ?
C12 H12 0.95 . ?
C13 C14 1.401(6) . ?
C13 C16 1.469(5) . ?
C14 C15 1.384(6) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C21 1.394(6) . ?
C16 C17 1.405(6) . ?
C17 C18 1.383(6) . ?
C17 H17 0.95 . ?
C18 C19 1.372(7) . ?
C18 H18 0.95 . ?
C19 C20 1.371(7) . ?
C19 H19 0.95 . ?
C20 C21 1.387(6) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C23 1.519(5) . ?
C22 P3 1.888(4) . ?
C22 H22 1 . ?
C23 C24 1.388(6) . ?
C23 C28 1.396(6) . ?
C24 C25 1.390(6) . ?
C24 H24 0.95 . ?
C25 C26 1.398(6) . ?
C25 H25 0.95 . ?
C26 C27 1.393(6) . ?
C26 C29 1.483(5) . ?
C27 C28 1.385(5) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C36 P3 1.810(5) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C29 C30 1.383(6) . ?
C29 C34 1.402(6) . ?
C30 C31 1.402(6) . ?
C30 H30 0.95 . ?
C31 C32 1.371(7) . ?
C31 H31 0.95 . ?
C32 C33 1.372(7) . ?
C32 H32 0.95 . ?
C33 C34 1.396(6) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C37 C39 1.511(6) . ?
C37 C38 1.541(6) . ?
C37 C40 1.544(6) . ?
C37 P5 1.911(4) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.506(7) . ?
C41 C44 1.530(7) . ?
C41 C43 1.536(7) . ?
C41 P5 1.922(4) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C45 C46 1.512(5) . ?
C45 C58 1.548(5) . ?
C45 P4 1.922(4) . ?
C45 H45 1 . ?
C46 C51 1.382(6) . ?
C46 C47 1.394(5) . ?
C47 C48 1.392(5) . ?
C47 H47 0.95 . ?
C48 C49 1.394(6) . ?
C48 H48 0.95 . ?
C49 C50 1.404(6) . ?
C49 C52 1.493(5) . ?
C50 C51 1.380(5) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C53 1.391(6) . ?
C52 C57 1.399(6) . ?
C53 C54 1.394(6) . ?
C53 H53 0.95 . ?
C54 C55 1.367(7) . ?
C54 H54 0.95 . ?
C55 C56 1.374(7) . ?
C55 H55 0.95 . ?
C56 C57 1.410(6) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C59 1.511(5) . ?
C58 P6 1.870(4) . ?
C58 H58 1 . ?
C59 C64 1.391(5) . ?
C59 C60 1.396(5) . ?
C64 C63 1.394(5) . ?
C64 H64 0.95 . ?
C63 C62 1.392(5) . ?
C63 H63 0.95 . ?
C62 C61 1.391(6) . ?
C62 C65 1.486(5) . ?
C61 C60 1.385(6) . ?
C61 H61 0.95 . ?
C60 H60 0.95 . ?
C65 C70 1.392(5) . ?
C65 C66 1.399(5) . ?
C70 C69 1.383(6) . ?
C70 H70 0.95 . ?
C69 C68 1.384(6) . ?
C69 H69 0.95 . ?
C68 C67 1.381(6) . ?
C68 H68 0.95 . ?
C67 C66 1.396(6) . ?
C67 H67 0.95 . ?
C66 H66 0.95 . ?
C73 O1 1.442(6) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 O1 1.411(5) . ?
C74 C75 1.498(7) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 O2 1.422(6) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 O2 1.421(6) . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 O3 1.408(7) . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 O3 1.429(6) . ?
C78 C79 1.485(7) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C79 O4 1.404(6) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 O4 1.418(5) . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 O5 1.411(5) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 O5 1.380(6) . ?
C82 C83 1.471(6) . ?
C82 H82A 0.99 . ?
C82 H82B 0.99 . ?
C83 O6 1.364(5) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 O6 1.415(5) . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
Li1 P1 2.479(7) . ?
Li1 P4 2.517(6) . ?
Li1 P6 2.531(7) . ?
Li1 P3 2.556(6) . ?
Li2 O3 2.088(8) . ?
Li2 O5 2.101(8) . ?
Li2 O2 2.119(8) . ?
Li2 O4 2.146(7) . ?
Li2 O6 2.146(8) . ?
Li2 O1 2.174(8) . ?
P1 P2 2.1585(15) . ?
P4 P5 2.1685(15) . ?
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
C22 C9 C10 C15 -128.3(4) . . . . ?
P1 C9 C10 C15 111.4(4) . . . . ?
C22 C9 C10 C11 58.4(5) . . . . ?
P1 C9 C10 C11 -61.9(4) . . . . ?
C15 C10 C11 C12 -2.1(6) . . . . ?
C9 C10 C11 C12 171.4(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C11 C12 C13 C16 179.8(3) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C16 C13 C14 C15 -179.4(4) . . . . ?
C11 C10 C15 C14 2.5(6) . . . . ?
C9 C10 C15 C14 -171.1(4) . . . . ?
C13 C14 C15 C10 -1.2(6) . . . . ?
C14 C13 C16 C21 -31.4(6) . . . . ?
C12 C13 C16 C21 149.9(4) . . . . ?
C14 C13 C16 C17 149.1(4) . . . . ?
C12 C13 C16 C17 -29.6(5) . . . . ?
C21 C16 C17 C18 0.8(6) . . . . ?
C13 C16 C17 C18 -179.7(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C16 1.8(7) . . . . ?
C17 C16 C21 C20 -1.8(6) . . . . ?
C13 C16 C21 C20 178.7(4) . . . . ?
C10 C9 C22 C23 57.8(5) . . . . ?
P1 C9 C22 C23 178.4(3) . . . . ?
C10 C9 C22 P3 -176.5(3) . . . . ?
P1 C9 C22 P3 -55.9(3) . . . . ?
C9 C22 C23 C24 -147.8(4) . . . . ?
P3 C22 C23 C24 87.9(4) . . . . ?
C9 C22 C23 C28 36.9(6) . . . . ?
P3 C22 C23 C28 -87.4(4) . . . . ?
C28 C23 C24 C25 1.3(6) . . . . ?
C22 C23 C24 C25 -174.3(4) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C27 -2.0(6) . . . . ?
C24 C25 C26 C29 179.2(4) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C29 C26 C27 C28 -179.7(4) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C24 C23 C28 C27 -1.7(6) . . . . ?
C22 C23 C28 C27 173.8(4) . . . . ?
C27 C26 C29 C30 -145.4(4) . . . . ?
C25 C26 C29 C30 33.2(6) . . . . ?
C27 C26 C29 C34 31.7(6) . . . . ?
C25 C26 C29 C34 -149.7(4) . . . . ?
C34 C29 C30 C31 -2.0(7) . . . . ?
C26 C29 C30 C31 175.2(4) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?
C31 C32 C33 C34 -0.3(8) . . . . ?
C32 C33 C34 C29 -1.0(8) . . . . ?
C30 C29 C34 C33 2.1(7) . . . . ?
C26 C29 C34 C33 -175.1(4) . . . . ?
C58 C45 C46 C51 137.7(4) . . . . ?
P4 C45 C46 C51 -101.0(4) . . . . ?
C58 C45 C46 C47 -48.2(5) . . . . ?
P4 C45 C46 C47 73.1(4) . . . . ?
C51 C46 C47 C48 2.6(6) . . . . ?
C45 C46 C47 C48 -171.7(4) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C47 C48 C49 C50 -2.3(6) . . . . ?
C47 C48 C49 C52 176.8(4) . . . . ?
C48 C49 C50 C51 2.6(6) . . . . ?
C52 C49 C50 C51 -176.5(4) . . . . ?
C49 C50 C51 C46 -0.3(6) . . . . ?
C47 C46 C51 C50 -2.3(6) . . . . ?
C45 C46 C51 C50 172.0(4) . . . . ?
C48 C49 C52 C53 26.2(6) . . . . ?
C50 C49 C52 C53 -154.8(4) . . . . ?
C48 C49 C52 C57 -153.7(4) . . . . ?
C50 C49 C52 C57 25.3(6) . . . . ?
C57 C52 C53 C54 0.3(7) . . . . ?
C49 C52 C53 C54 -179.6(4) . . . . ?
C52 C53 C54 C55 -0.8(7) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C54 C55 C56 C57 1.0(7) . . . . ?
C53 C52 C57 C56 0.8(6) . . . . ?
C49 C52 C57 C56 -179.3(4) . . . . ?
C55 C56 C57 C52 -1.4(7) . . . . ?
C46 C45 C58 C59 -50.8(4) . . . . ?
P4 C45 C58 C59 -172.3(2) . . . . ?
C46 C45 C58 P6 -178.1(3) . . . . ?
P4 C45 C58 P6 60.4(3) . . . . ?
C45 C58 C59 C64 -35.3(5) . . . . ?
P6 C58 C59 C64 89.9(4) . . . . ?
C45 C58 C59 C60 149.6(3) . . . . ?
P6 C58 C59 C60 -85.2(4) . . . . ?
C60 C59 C64 C63 1.8(5) . . . . ?
C58 C59 C64 C63 -173.5(3) . . . . ?
C59 C64 C63 C62 0.8(6) . . . . ?
C64 C63 C62 C61 -2.4(5) . . . . ?
C64 C63 C62 C65 177.1(3) . . . . ?
C63 C62 C61 C60 1.5(5) . . . . ?
C65 C62 C61 C60 -178.1(3) . . . . ?
C62 C61 C60 C59 1.1(6) . . . . ?
C64 C59 C60 C61 -2.7(5) . . . . ?
C58 C59 C60 C61 172.6(3) . . . . ?
C61 C62 C65 C70 151.1(4) . . . . ?
C63 C62 C65 C70 -28.5(5) . . . . ?
C61 C62 C65 C66 -28.1(5) . . . . ?
C63 C62 C65 C66 152.3(4) . . . . ?
C66 C65 C70 C69 -0.6(6) . . . . ?
C62 C65 C70 C69 -179.8(3) . . . . ?
C65 C70 C69 C68 -0.7(6) . . . . ?
C70 C69 C68 C67 0.7(6) . . . . ?
C69 C68 C67 C66 0.7(7) . . . . ?
C68 C67 C66 C65 -2.0(7) . . . . ?
C70 C65 C66 C67 1.9(6) . . . . ?
C62 C65 C66 C67 -178.9(4) . . . . ?
O1 C74 C75 O2 -55.6(5) . . . . ?
O3 C78 C79 O4 -56.0(6) . . . . ?
O5 C82 C83 O6 24.3(8) . . . . ?
C75 C74 O1 C73 -175.7(4) . . . . ?
C75 C74 O1 Li2 50.2(5) . . . . ?
C74 C75 O2 C76 -173.1(4) . . . . ?
C74 C75 O2 Li2 32.4(5) . . . . ?
C79 C78 O3 C77 -170.2(6) . . . . ?
C79 C78 O3 Li2 46.8(6) . . . . ?
C78 C79 O4 C80 -178.9(4) . . . . ?
C78 C79 O4 Li2 37.5(5) . . . . ?
C83 C82 O5 C81 174.0(5) . . . . ?
C83 C82 O5 Li2 -17.5(8) . . . . ?
C82 C83 O6 C84 -180.0(5) . . . . ?
C82 C83 O6 Li2 -20.1(7) . . . . ?
C4 C1 P2 C5 46.8(4) . . . . ?
C3 C1 P2 C5 -80.3(4) . . . . ?
C2 C1 P2 C5 166.0(3) . . . . ?
C4 C1 P2 P1 -60.3(4) . . . . ?
C3 C1 P2 P1 172.6(3) . . . . ?
C2 C1 P2 P1 58.9(3) . . . . ?
C23 C22 P3 C36 54.2(4) . . . . ?
C9 C22 P3 C36 -74.1(3) . . . . ?
C23 C22 P3 C35 -50.1(4) . . . . ?
C9 C22 P3 C35 -178.3(3) . . . . ?
C23 C22 P3 Li1 -178.7(3) . . . . ?
C9 C22 P3 Li1 53.0(3) . . . . ?
C59 C58 P6 C72 50.8(3) . . . . ?
C45 C58 P6 C72 179.7(3) . . . . ?
C59 C58 P6 C71 -54.5(3) . . . . ?
C45 C58 P6 C71 74.4(3) . . . . ?
C59 C58 P6 Li1 174.9(3) . . . . ?
C45 C58 P6 Li1 -56.3(3) . . . . ?
