#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:43:22 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560000.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_1560000
loop_
_publ_author_name
'Normand, Adrien T.'
'Sosa Carrizo, E. Daiann'
'Magnoux, Corentin'
'Lobato, Esteban'
'Cattey, Hélène'
'Richard, Philippe'
'Brandès, Stéphane'
'Devillers, Charles H.'
'Romieu, Anthony'
'Le Gendre, Pierre'
'Fleurat-Lessard, Paul'
_publ_section_title
;
 Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination
 to transition metals and bonding analysis.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              253
_journal_page_last               269
_journal_paper_doi               10.1039/d0sc04736h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C28 H46 Li N2 O P3'
_chemical_formula_sum            'C28 H46 Li N2 O P3'
_chemical_formula_weight         526.52
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.107(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.215(4)
_cell_length_b                   30.038(9)
_cell_length_c                   10.723(4)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.94
_cell_volume                     2954.5(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.935
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0516 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.9482. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_recrystallization_method
'The material was recrystallised from pentane by slow evaporation'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0680
_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)+(0.0873P)²+7.4284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5996
_reflns_number_total             6783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04736h2.cif
_cod_data_source_block           2b'
_cod_depositor_comments
'Adding full bibliography for 1560000--1560012.cif.'
_cod_original_cell_volume        2954.5(18)
_cod_database_code               1560000
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.928
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C1D) = Uiso(C1E) = Uiso(C1A) = Uiso(C1H)
Uiso(C1G) = Uiso(C1B) = Uiso(C1F) = Uiso(C1C)
Uiso(O1) = Uiso(O2)
3. Others
 Fixed Sof: H7A(0.62) H7B(0.38) C8(0.63) H8A(0.63) H8B(0.63) H8C(0.63)
 C8A(0.37) H8AA(0.37) H8AB(0.37) H8AC(0.37) C10(0.63) H10(0.63) C10A(0.37)
 H10A(0.37) C11(0.63) H11A(0.63) H11B(0.63) H11C(0.63) C11A(0.37) H11D(0.37)
 H11E(0.37) H11F(0.37) H12A(0.62) H12B(0.62) H12C(0.62) H12D(0.38) H12E(0.38)
 H12F(0.38) O2(0.63) C1A(0.63) H1AA(0.63) H1AB(0.63) C1B(0.63) H1BA(0.63)
 H1BB(0.63) C1C(0.63) H1CA(0.63) H1CB(0.63) C1D(0.63) H1DA(0.63) H1DB(0.63)
 O1(0.37) C1E(0.37) H1EA(0.37) H1EB(0.37) C1F(0.37) H1FA(0.37) H1FB(0.37)
 C1G(0.37) H1GA(0.37) H1GB(0.37) C1H(0.37) H1HA(0.37) H1HB(0.37)
4.a Free rotating group:
 O2(C1A,C1B,C1C,C1D), O1(C1E,C1F,C1G,C1H)
4.b Ternary CH refined with riding coordinates:
 C7(H7A), C7(H7B), C10(H10), C10A(H10A), C13(H13), C16(H16)
4.c Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
 H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C11A(H11D,H11E,H11F), C12(H12A,H12B,H12C), C12(H12D,H12E,H12F), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
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
Li Li 0.3845(6) 0.65230(18) 0.7843(6) 0.0358(12) Uani 1 1 d . . . . .
C1 C 0.1532(3) 0.69004(9) 0.7883(3) 0.0230(5) Uani 1 1 d . . . . .
N1 N 0.2409(2) 0.65399(8) 0.8596(2) 0.0238(5) Uani 1 1 d . . . . .
P1 P 0.18265(7) 0.60407(2) 0.86272(7) 0.02256(18) Uani 1 1 d . . . . .
C2 C 0.2238(4) 0.73117(10) 0.7975(3) 0.0310(6) Uani 1 1 d . . . . .
H2 H 0.326389 0.733092 0.851709 0.037 Uiso 1 1 calc R . . . .
N2 N 0.3328(2) 0.60857(7) 0.6375(2) 0.0213(4) Uani 1 1 d . . . . .
P2 P 0.06423(7) 0.56699(2) 0.67660(7) 0.01889(17) Uani 1 1 d . . . . .
C3 C 0.1471(4) 0.76877(10) 0.7295(3) 0.0390(8) Uani 1 1 d . . . . .
H3 H 0.197601 0.796057 0.738700 0.047 Uiso 1 1 calc R . . . .
P3 P 0.18827(6) 0.57842(2) 0.56140(7) 0.01650(16) Uani 1 1 d . . . . .
C4 C -0.0024(4) 0.76712(10) 0.6481(3) 0.0389(8) Uani 1 1 d . . . . .
H4 H -0.054587 0.792880 0.600832 0.047 Uiso 1 1 calc R . . . .
C5 C -0.0740(4) 0.72705(10) 0.6373(3) 0.0322(7) Uani 1 1 d . . . . .
H5 H -0.176507 0.725468 0.582263 0.039 Uiso 1 1 calc R . . . .
C6 C 0.0018(3) 0.68910(9) 0.7058(3) 0.0249(5) Uani 1 1 d . . . . .
H6 H -0.049923 0.662058 0.696663 0.030 Uiso 1 1 calc R . . . .
C7 C 0.0538(4) 0.60560(11) 0.9405(3) 0.0365(7) Uani 1 1 d . . . . .
H7A H -0.026678 0.626542 0.883991 0.044 Uiso 0.62 1 calc R . P A 1
H7B H -0.031650 0.619733 0.862376 0.044 Uiso 0.38 1 calc R . P B 2
C8 C 0.1371(8) 0.6262(2) 1.0865(6) 0.0349(12) Uani 0.63 1 d . . P C 1
H8A H 0.206717 0.604380 1.148622 0.052 Uiso 0.63 1 calc GR . P C 1
H8B H 0.067800 0.634432 1.123005 0.052 Uiso 0.63 1 calc GR . P C 1
H8C H 0.189789 0.652736 1.080578 0.052 Uiso 0.63 1 calc GR . P C 1
C8A C 0.0821(13) 0.6416(4) 1.0591(11) 0.037(2) Uani 0.37 1 d . . P C 2
H8AA H 0.165144 0.632168 1.145033 0.056 Uiso 0.37 1 calc GR . P C 2
H8AB H -0.004855 0.644130 1.075175 0.056 Uiso 0.37 1 calc GR . P C 2
H8AC H 0.103516 0.670476 1.029874 0.056 Uiso 0.37 1 calc GR . P C 2
C9 C -0.0156(4) 0.56197(13) 0.9514(4) 0.0431(8) Uani 1 1 d . . . . .
H9A H -0.052322 0.546210 0.862403 0.065 Uiso 1 1 calc GR . . . .
H9B H -0.096624 0.568064 0.974561 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.057216 0.543501 1.024238 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.3582(5) 0.57272(16) 0.9630(5) 0.0230(9) Uani 0.63 1 d . . P D 1
H10 H 0.401922 0.566441 0.897759 0.028 Uiso 0.63 1 calc R . P D 1
C10A C 0.3303(10) 0.5783(3) 1.0133(11) 0.0318(19) Uani 0.37 1 d . . P D 2
H10A H 0.328485 0.589594 1.100266 0.038 Uiso 0.37 1 calc R . P D 2
C11 C 0.4723(6) 0.59849(19) 1.0875(6) 0.0360(12) Uani 0.63 1 d . . P D 1
H11A H 0.487112 0.627989 1.056803 0.054 Uiso 0.63 1 calc GR . P D 1
H11B H 0.564663 0.582089 1.125909 0.054 Uiso 0.63 1 calc GR . P D 1
H11C H 0.437780 0.601784 1.159022 0.054 Uiso 0.63 1 calc GR . P D 1
C11A C 0.4744(10) 0.5896(4) 1.0147(13) 0.044(2) Uani 0.37 1 d . . P D 2
H11D H 0.471661 0.581966 0.924734 0.066 Uiso 0.37 1 calc GR . P D 2
H11E H 0.552089 0.572650 1.088296 0.066 Uiso 0.37 1 calc GR . P D 2
H11F H 0.493397 0.621532 1.032047 0.066 Uiso 0.37 1 calc GR . P D 2
C12 C 0.3234(4) 0.52697(10) 1.0109(3) 0.0362(7) Uani 1 1 d . . . . .
H12A H 0.267469 0.531917 1.064083 0.054 Uiso 0.62 1 calc GR . P D 1
H12B H 0.414660 0.511639 1.069287 0.054 Uiso 0.62 1 calc GR . P D 1
H12C H 0.266075 0.508660 0.929227 0.054 Uiso 0.62 1 calc GR . P D 1
H12D H 0.231522 0.517203 0.934517 0.054 Uiso 0.38 1 calc GR . P D 2
H12E H 0.328692 0.516128 1.099171 0.054 Uiso 0.38 1 calc GR . P D 2
H12F H 0.405435 0.514996 0.997348 0.054 Uiso 0.38 1 calc GR . P D 2
C13 C 0.2299(3) 0.52268(8) 0.5158(3) 0.0197(5) Uani 1 1 d . . . . .
H13 H 0.139593 0.504302 0.487064 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3485(3) 0.50041(9) 0.6440(3) 0.0233(5) Uani 1 1 d . . . . .
H14A H 0.440699 0.516411 0.671721 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.360503 0.469438 0.622206 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.320253 0.501102 0.720315 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.2710(3) 0.52224(9) 0.3941(3) 0.0267(6) Uani 1 1 d . . . . .
H15A H 0.188892 0.533303 0.310158 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.294411 0.491744 0.378318 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.356097 0.541390 0.416328 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.0588(3) 0.60117(8) 0.3915(3) 0.0201(5) Uani 1 1 d . . . . .
H16 H 0.111238 0.602977 0.331860 0.024 Uiso 1 1 calc R . . . .
C17 C 0.0122(3) 0.64843(9) 0.4068(3) 0.0252(5) Uani 1 1 d . . . . .
H17A H -0.049567 0.647459 0.455429 0.038 Uiso 1 1 calc GR . . . .
H17B H -0.042611 0.661607 0.314580 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.098845 0.666513 0.460148 0.038 Uiso 1 1 calc GR . . . .
C18 C -0.0755(3) 0.57168(10) 0.3156(3) 0.0264(6) Uani 1 1 d . . . . .
H18A H -0.044465 0.541995 0.301482 0.040 Uiso 1 1 calc GR . . . .
H18B H -0.138264 0.584947 0.225308 0.040 Uiso 1 1 calc GR . . . .
H18C H -0.129669 0.569225 0.371323 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.4277(3) 0.61624(9) 0.5758(3) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.3916(3) 0.64419(12) 0.4615(4) 0.0383(8) Uani 1 1 d . . . . .
H20 H 0.297107 0.657059 0.418333 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4915(4) 0.65347(15) 0.4099(4) 0.0511(10) Uani 1 1 d . . . . .
H21 H 0.464774 0.672709 0.332229 0.061 Uiso 1 1 calc R . . . .
C22 C 0.6297(4) 0.63500(13) 0.4704(4) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.697073 0.641069 0.433615 0.055 Uiso 1 1 calc R . . . .
C23 C 0.6683(3) 0.60791(11) 0.5838(4) 0.0345(7) Uani 1 1 d . . . . .
H23 H 0.763090 0.595215 0.626030 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5698(3) 0.59884(9) 0.6376(3) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.599111 0.580553 0.717705 0.031 Uiso 1 1 calc R . . . .
O2 O 0.5672(4) 0.68192(12) 0.8469(4) 0.0404(8) Uiso 0.63 1 d . . P E -1
C1A C 0.5861(5) 0.72269(14) 0.7853(5) 0.0639(12) Uiso 0.63 1 d G . P E -1
H1AA H 0.507370 0.744047 0.772413 0.077 Uiso 0.63 1 calc R . P E -1
H1AB H 0.584133 0.716639 0.693724 0.077 Uiso 0.63 1 calc R . P E -1
C1B C 0.7348(5) 0.74162(13) 0.8862(6) 0.0638(12) Uiso 0.63 1 d G . P E -1
H1BA H 0.726583 0.760637 0.957852 0.077 Uiso 0.63 1 calc R . P E -1
H1BB H 0.779782 0.758957 0.836659 0.077 Uiso 0.63 1 calc R . P E -1
C1C C 0.8212(3) 0.69883(18) 0.9498(6) 0.0638(12) Uiso 0.63 1 d G . P E -1
H1CA H 0.859448 0.685266 0.888333 0.077 Uiso 0.63 1 calc R . P E -1
H1CB H 0.903025 0.704535 1.042185 0.077 Uiso 0.63 1 calc R . P E -1
C1D C 0.7039(5) 0.66948(15) 0.9610(5) 0.0639(12) Uiso 0.63 1 d G . P E -1
H1DA H 0.724880 0.637613 0.954477 0.077 Uiso 0.63 1 calc R . P E -1
H1DB H 0.700503 0.674585 1.050727 0.077 Uiso 0.63 1 calc R . P E -1
O1 O 0.5489(7) 0.6896(2) 0.8178(7) 0.0404(8) Uiso 0.37 1 d . . P E 2
C1E C 0.6948(8) 0.6877(3) 0.9288(7) 0.0639(12) Uiso 0.37 1 d G . P E 2
H1EA H 0.729587 0.656529 0.946706 0.077 Uiso 0.37 1 calc R . P E 2
H1EB H 0.697391 0.700256 1.015264 0.077 Uiso 0.37 1 calc R . P E 2
C1F C 0.7908(6) 0.7153(3) 0.8811(10) 0.0638(12) Uiso 0.37 1 d G . P E 2
H1FA H 0.827915 0.697155 0.826490 0.077 Uiso 0.37 1 calc R . P E 2
H1FB H 0.873991 0.728907 0.960788 0.077 Uiso 0.37 1 calc R . P E 2
C1G C 0.6823(9) 0.7509(2) 0.7903(10) 0.0638(12) Uiso 0.37 1 d G . P E 2
H1GA H 0.671850 0.775310 0.847373 0.077 Uiso 0.37 1 calc R . P E 2
H1GB H 0.711920 0.763528 0.721264 0.077 Uiso 0.37 1 calc R . P E 2
C1H C 0.5414(8) 0.7236(3) 0.7199(7) 0.0639(12) Uiso 0.37 1 d G . P E 2
H1HA H 0.455159 0.742884 0.697264 0.077 Uiso 0.37 1 calc R . P E 2
H1HB H 0.534036 0.710010 0.633047 0.077 Uiso 0.37 1 calc R . P E 2
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Li N1 111.5(2) . . ?
O2 Li N1 129.6(3) . . ?
O2 Li N2 118.5(3) . . ?
O1 Li N1 131.3(4) . . ?
O1 Li N2 116.9(4) . . ?
N1 C1 C2 117.0(3) . . ?
N1 C1 C6 126.3(2) . . ?
C6 C1 C2 116.7(3) . . ?
C1 N1 Li 102.1(3) . . ?
C1 N1 P1 125.15(19) . . ?
P1 N1 Li 109.4(2) . . ?
N1 P1 P2 121.71(9) . . ?
N1 P1 C7 109.17(14) . . ?
N1 P1 C10 102.03(18) . . ?
N1 P1 C10A 104.0(3) . . ?
C7 P1 P2 102.25(11) . . ?
C7 P1 C10 116.3(2) . . ?
C10 P1 P2 106.12(16) . . ?
C10A P1 P2 120.9(3) . . ?
C10A P1 C7 95.0(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
P3 N2 Li 130.8(2) . . ?
C19 N2 Li 105.8(2) . . ?
C19 N2 P3 121.21(19) . . ?
P1 P2 P3 102.64(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
N2 P3 P2 115.98(9) . . ?
N2 P3 C13 112.14(12) . . ?
N2 P3 C16 112.93(12) . . ?
C13 P3 P2 105.67(9) . . ?
C13 P3 C16 102.86(12) . . ?
C16 P3 P2 106.16(9) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
P1 C7 H7A 107.6 . . ?
P1 C7 H7B 99.5 . . ?
C8 C7 P1 106.5(3) . . ?
C8 C7 H7A 107.6 . . ?
C8A C7 P1 117.5(5) . . ?
C8A C7 H7B 99.5 . . ?
C9 C7 P1 117.6(3) . . ?
C9 C7 H7A 107.6 . . ?
C9 C7 H7B 99.5 . . ?
C9 C7 C8 109.6(3) . . ?
C9 C7 C8A 116.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 107.5 . . ?
C11 C10 P1 114.2(4) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.6(4) . . ?
C12 C10 P1 109.2(3) . . ?
C12 C10 H10 107.5 . . ?
P1 C10A H10A 109.5 . . ?
C11A C10A P1 109.7(7) . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A C12 105.2(8) . . ?
C12 C10A P1 113.2(6) . . ?
C12 C10A H10A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10A C12 H12D 109.5 . . ?
C10A C12 H12E 109.5 . . ?
C10A C12 H12F 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
P3 C13 H13 107.1 . . ?
C14 C13 P3 110.01(18) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C15 110.8(2) . . ?
C15 C13 P3 114.44(18) . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16 107.3 . . ?
C17 C16 P3 111.05(19) . . ?
C17 C16 H16 107.3 . . ?
C17 C16 C18 110.2(2) . . ?
C18 C16 P3 113.27(18) . . ?
C18 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 122.6(2) . . ?
C20 C19 C24 117.2(3) . . ?
C24 C19 N2 119.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C1A O2 Li 122.9(3) . . ?
C1D O2 Li 127.6(3) . . ?
C1D O2 C1A 109.4 . . ?
O2 C1A H1AA 110.5 . . ?
O2 C1A H1AB 110.5 . . ?
O2 C1A C1B 106.4 . . ?
H1AA C1A H1AB 108.6 . . ?
C1B C1A H1AA 110.5 . . ?
C1B C1A H1AB 110.5 . . ?
C1A C1B H1BA 111.5 . . ?
C1A C1B H1BB 111.5 . . ?
C1A C1B C1C 101.5 . . ?
H1BA C1B H1BB 109.3 . . ?
C1C C1B H1BA 111.5 . . ?
C1C C1B H1BB 111.5 . . ?
C1B C1C H1CA 111.5 . . ?
C1B C1C H1CB 111.5 . . ?
H1CA C1C H1CB 109.3 . . ?
C1D C1C C1B 101.5 . . ?
C1D C1C H1CA 111.5 . . ?
C1D C1C H1CB 111.5 . . ?
O2 C1D C1C 106.4 . . ?
O2 C1D H1DA 110.4 . . ?
O2 C1D H1DB 110.4 . . ?
C1C C1D H1DA 110.4 . . ?
C1C C1D H1DB 110.4 . . ?
H1DA C1D H1DB 108.6 . . ?
C1E O1 Li 129.3(4) . . ?
C1E O1 C1H 109.5 . . ?
C1H O1 Li 121.1(5) . . ?
O1 C1E H1EA 110.4 . . ?
O1 C1E H1EB 110.4 . . ?
O1 C1E C1F 106.5 . . ?
H1EA C1E H1EB 108.6 . . ?
C1F C1E H1EA 110.4 . . ?
C1F C1E H1EB 110.4 . . ?
C1E C1F H1FA 111.5 . . ?
C1E C1F H1FB 111.5 . . ?
C1E C1F C1G 101.5 . . ?
H1FA C1F H1FB 109.3 . . ?
C1G C1F H1FA 111.5 . . ?
C1G C1F H1FB 111.5 . . ?
C1F C1G H1GA 111.5 . . ?
C1F C1G H1GB 111.5 . . ?
H1GA C1G H1GB 109.3 . . ?
C1H C1G C1F 101.5 . . ?
C1H C1G H1GA 111.5 . . ?
C1H C1G H1GB 111.5 . . ?
O1 C1H C1G 106.4 . . ?
O1 C1H H1HA 110.4 . . ?
O1 C1H H1HB 110.4 . . ?
C1G C1H H1HA 110.4 . . ?
C1G C1H H1HB 110.4 . . ?
H1HA C1H H1HB 108.6 . . ?
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
Li N1 1.962(6) . ?
Li N2 1.936(6) . ?
Li O2 1.904(6) . ?
Li O1 1.917(7) . ?
C1 N1 1.399(3) . ?
C1 C2 1.412(4) . ?
C1 C6 1.404(4) . ?
N1 P1 1.619(2) . ?
P1 P2 2.1359(11) . ?
P1 C7 1.843(3) . ?
P1 C10 1.887(5) . ?
P1 C10A 1.827(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
N2 P3 1.614(2) . ?
N2 C19 1.413(3) . ?
P2 P3 2.1509(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
P3 C13 1.846(3) . ?
P3 C16 1.848(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C7 C8 1.544(7) . ?
C7 C8A 1.595(11) . ?
C7 C9 1.519(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.540(7) . ?
C10 C12 1.562(6) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.504(15) . ?
C10A C12 1.544(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.530(4) . ?
C13 C15 1.537(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(4) . ?
C16 C18 1.532(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.395(4) . ?
C19 C24 1.404(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
O2 C1A 1.4441 . ?
O2 C1D 1.4433 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.5341 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.5386 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.5343 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
O1 C1E 1.4426 . ?
O1 C1H 1.4430 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.5342 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1G 1.5391 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.5351 . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
