# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2432754'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_date             2025-03-10T12:44:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H52 Li N O3 P2 Si'
_chemical_formula_sum            'C27 H52 Li N O3 P2 Si'
_chemical_formula_weight         535.66
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.6328(7)
_cell_length_b                   18.6610(6)
_cell_length_c                   20.7350(10)
_cell_angle_alpha                90
_cell_angle_beta                 89.930(4)
_cell_angle_gamma                90
_cell_volume                     6435.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    24307
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.71
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.9979
_exptl_absorpt_correction_T_max  0.9985

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 215 frames, detector distance = 40 mm
;
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_number            30597
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.93
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.863
_reflns_Friedel_coverage         0.816
_reflns_number_total             19705
_reflns_number_gt                15297
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19705
_refine_ls_number_parameters     1214
_refine_ls_number_restraints     22
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(12)
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.6458(3) 0.4362(2) 0.21104(18) 0.0240(16) Uani 1 1 d G . . . .
C2 C 0.6188(3) 0.39854(18) 0.2647(2) 0.0270(17) Uani 1 1 d G . . . .
H2 H 0.607411 0.349888 0.261381 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6087(3) 0.4336(3) 0.32329(19) 0.0332(19) Uani 1 1 d G . . . .
H3 H 0.590645 0.408429 0.359184 0.04 Uiso 1 1 calc R U . . .
C4 C 0.6257(3) 0.5063(3) 0.32824(19) 0.035(2) Uani 1 1 d G . . . .
H4 H 0.619018 0.529804 0.367444 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6528(3) 0.54398(18) 0.2746(2) 0.039(2) Uani 1 1 d G . . . .
H5 H 0.664157 0.592639 0.277902 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6628(3) 0.5089(2) 0.2160(2) 0.0297(18) Uani 1 1 d G . . . .
H6 H 0.680924 0.534099 0.180098 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5805(5) 0.4881(4) 0.0651(4) 0.0318(19) Uani 1 1 d . . . . .
H7 H 0.544784 0.476513 0.101272 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5417(6) 0.4575(5) 0.0052(4) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.574638 0.467733 -0.031699 0.073 Uiso 1 1 d R U . . .
H8B H 0.489728 0.478983 -0.000409 0.073 Uiso 1 1 d R U . . .
H8C H 0.535818 0.406603 0.009811 0.073 Uiso 1 1 d R U . . .
C9 C 0.5834(5) 0.5703(4) 0.0607(4) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.605794 0.589486 0.099661 0.06 Uiso 1 1 d R U . . .
H9B H 0.529844 0.588386 0.054981 0.06 Uiso 1 1 d R U . . .
H9C H 0.616104 0.584426 0.024641 0.06 Uiso 1 1 d R U . . .
C10 C 0.7215(6) 0.4662(4) 0.0302(5) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.701276 0.500497 -0.001721 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7421(7) 0.3971(5) -0.0059(5) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.769506 0.364667 0.022584 0.097 Uiso 1 1 d R U . . .
H11B H 0.776156 0.407927 -0.042006 0.097 Uiso 1 1 d R U . . .
H11C H 0.693397 0.375177 -0.020936 0.097 Uiso 1 1 d R U . . .
C12 C 0.7952(6) 0.5004(5) 0.0624(6) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.812433 0.470674 0.097546 0.093 Uiso 1 1 d R U . . .
H12B H 0.781673 0.547154 0.078326 0.093 Uiso 1 1 d R U . . .
H12C H 0.837783 0.504344 0.031296 0.093 Uiso 1 1 d R U . . .
C13 C 0.7074(5) 0.1898(4) 0.1600(5) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.686367 0.182607 0.202662 0.066 Uiso 1 1 d R U . . .
H13B H 0.745937 0.228067 0.160662 0.066 Uiso 1 1 d R U . . .
H13C H 0.732958 0.146597 0.145442 0.066 Uiso 1 1 d R U . . .
C14 C 0.6661(6) 0.2067(4) 0.0203(4) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.684333 0.158604 0.012837 0.067 Uiso 1 1 d R U . . .
H14B H 0.710513 0.239234 0.015907 0.067 Uiso 1 1 d R U . . .
H14C H 0.625293 0.218704 -0.010503 0.067 Uiso 1 1 d R U . . .
C15 C 0.5455(5) 0.1410(4) 0.1095(4) 0.0334(19) Uani 1 1 d . . . . .
H15A H 0.571716 0.095241 0.111531 0.05 Uiso 1 1 d R U . . .
H15B H 0.511266 0.142691 0.072341 0.05 Uiso 1 1 d R U . . .
H15C H 0.513847 0.147971 0.147771 0.05 Uiso 1 1 d R U . . .
C16 C 0.3613(4) 0.2617(3) 0.0747(4) 0.0300(18) Uani 1 1 d D . . . .
H16A H 0.417531 0.251917 0.065918 0.036 Uiso 1 1 calc R U . . .
H16B H 0.338302 0.286562 0.037998 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3165(5) 0.1938(3) 0.0882(5) 0.042(2) Uani 1 1 d D . . . .
H17A H 0.349158 0.160406 0.112646 0.05 Uiso 1 1 calc R U . . .
H17B H 0.298905 0.171011 0.048651 0.05 Uiso 1 1 calc R U . . .
C18 C 0.2453(4) 0.2206(4) 0.1278(4) 0.037(2) Uani 1 1 d D . . . .
H18A H 0.200928 0.233837 0.099963 0.044 Uiso 1 1 calc R U . . .
H18B H 0.227103 0.183899 0.157619 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2761(6) 0.2845(5) 0.1636(5) 0.055(3) Uani 1 1 d D . . . .
H19A H 0.238345 0.323988 0.160727 0.066 Uiso 1 1 calc R U . . .
H19B H 0.284541 0.273039 0.208753 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4573(6) 0.2433(4) 0.2876(4) 0.047(2) Uani 1 1 d D . . . .
H20A H 0.504297 0.234008 0.261209 0.056 Uiso 1 1 calc R U . . .
H20B H 0.419389 0.204248 0.282133 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4802(6) 0.2513(5) 0.3569(4) 0.049(3) Uani 1 1 d D . . . .
H21A H 0.53232 0.274054 0.361299 0.058 Uiso 1 1 calc R U . . .
H21B H 0.481151 0.205293 0.378671 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4127(5) 0.2995(4) 0.3835(4) 0.042(2) Uani 1 1 d D . . . .
H22A H 0.365169 0.271697 0.394171 0.05 Uiso 1 1 calc R U . . .
H22B H 0.430201 0.325485 0.42149 0.05 Uiso 1 1 calc R U . . .
C23 C 0.3970(5) 0.3492(4) 0.3284(3) 0.0305(18) Uani 1 1 d D . . . .
H23A H 0.340454 0.361748 0.326625 0.037 Uiso 1 1 calc R U . . .
H23B H 0.428176 0.392778 0.333157 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4213(6) 0.5062(3) 0.2311(4) 0.038(2) Uani 1 1 d D . . . .
H24A H 0.473422 0.499843 0.251217 0.045 Uiso 1 1 calc R U . . .
H24B H 0.380561 0.509094 0.264487 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4205(5) 0.5721(4) 0.1899(4) 0.037(2) Uani 1 1 d D . . . .
H25A H 0.473312 0.581233 0.17185 0.045 Uiso 1 1 calc R U . . .
H25B H 0.40372 0.613563 0.214724 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3603(6) 0.5554(3) 0.1372(5) 0.044(2) Uani 1 1 d D . . . .
H26A H 0.309512 0.57927 0.14543 0.053 Uiso 1 1 calc R U . . .
H26B H 0.380526 0.570477 0.095489 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3506(6) 0.4758(3) 0.1398(6) 0.064(4) Uani 1 1 d D . . . .
H27A H 0.295649 0.463527 0.150834 0.077 Uiso 1 1 calc R U . . .
H27B H 0.363013 0.454976 0.098031 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1432(3) 0.4453(2) 0.29360(17) 0.0208(16) Uani 1 1 d G . . . .
C29 C 0.1535(3) 0.5190(2) 0.2885(2) 0.0296(18) Uani 1 1 d G . . . .
H29 H 0.166828 0.545789 0.32479 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1437(3) 0.55269(17) 0.2293(2) 0.036(2) Uani 1 1 d G . . . .
H30 H 0.150544 0.602012 0.225872 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1237(3) 0.5127(2) 0.17507(18) 0.033(2) Uani 1 1 d G . . . .
H31 H 0.11721 0.535202 0.135414 0.04 Uiso 1 1 calc R U . . .
C32 C 0.1135(3) 0.4390(2) 0.18013(18) 0.0281(18) Uani 1 1 d G . . . .
H32 H 0.100159 0.412169 0.143874 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1233(3) 0.40526(17) 0.2394(2) 0.0256(17) Uani 1 1 d G . . . .
H33 H 0.116443 0.355944 0.242791 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0701(4) 0.4987(4) 0.4374(4) 0.0244(16) Uani 1 1 d . . . . .
H34 H 0.036177 0.487621 0.40011 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0282(5) 0.4691(4) 0.4967(4) 0.0336(19) Uani 1 1 d . . . . .
H35A H 0.025687 0.417786 0.493626 0.05 Uiso 1 1 d R U . . .
H35B H -0.025333 0.488146 0.499296 0.05 Uiso 1 1 d R U . . .
H35C H 0.057647 0.482306 0.534676 0.05 Uiso 1 1 d R U . . .
C36 C 0.0761(5) 0.5810(4) 0.4421(5) 0.037(2) Uani 1 1 d . . . . .
H36A H 0.112619 0.593672 0.476039 0.056 Uiso 1 1 d R U . . .
H36B H 0.023929 0.600571 0.451289 0.056 Uiso 1 1 d R U . . .
H36C H 0.095409 0.599882 0.401929 0.056 Uiso 1 1 d R U . . .
C37 C 0.2104(5) 0.4731(4) 0.4763(4) 0.0308(19) Uani 1 1 d . . . . .
H37 H 0.190897 0.509703 0.506418 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2211(6) 0.4044(5) 0.5147(4) 0.041(2) Uani 1 1 d . . . . .
H38A H 0.169584 0.387321 0.528903 0.062 Uiso 1 1 d R U . . .
H38B H 0.254414 0.413831 0.551544 0.062 Uiso 1 1 d R U . . .
H38C H 0.246224 0.368631 0.488164 0.062 Uiso 1 1 d R U . . .
C39 C 0.2904(5) 0.4995(5) 0.4499(5) 0.048(3) Uani 1 1 d . . . . .
H39A H 0.310103 0.46688 0.417789 0.071 Uiso 1 1 d R U . . .
H39B H 0.328663 0.50291 0.484431 0.071 Uiso 1 1 d R U . . .
H39C H 0.282853 0.54597 0.43095 0.071 Uiso 1 1 d R U . . .
C40 C 0.1985(5) 0.2084(4) 0.3140(4) 0.0328(19) Uani 1 1 d . . . . .
H40A H 0.215716 0.159326 0.313544 0.049 Uiso 1 1 d R U . . .
H40B H 0.244426 0.239146 0.318524 0.049 Uiso 1 1 d R U . . .
H40C H 0.171236 0.219276 0.274444 0.049 Uiso 1 1 d R U . . .
C41 C 0.0529(4) 0.1469(4) 0.3838(4) 0.0297(18) Uani 1 1 d . . . . .
H41A H 0.081129 0.102237 0.380015 0.045 Uiso 1 1 d R U . . .
H41B H 0.016809 0.152227 0.347985 0.045 Uiso 1 1 d R U . . .
H41C H 0.022769 0.147457 0.423305 0.045 Uiso 1 1 d R U . . .
C42 C 0.1913(5) 0.2116(4) 0.4582(4) 0.0333(19) Uani 1 1 d . . . . .
H42A H 0.158365 0.216364 0.49603 0.05 Uiso 1 1 d R U . . .
H42B H 0.232475 0.247664 0.45869 0.05 Uiso 1 1 d R U . . .
H42C H 0.215785 0.164994 0.45779 0.05 Uiso 1 1 d R U . . .
C43 C -0.0112(6) 0.2413(4) 0.1953(4) 0.046(2) Uani 1 1 d D . . . .
H43A H -0.04492 0.199671 0.202641 0.055 Uiso 1 1 calc R U . . .
H43B H 0.037446 0.236368 0.22073 0.055 Uiso 1 1 calc R U . . .
C44 C 0.0086(6) 0.2488(5) 0.1254(4) 0.062(3) Uani 1 1 d D . . . .
H44A H 0.056732 0.277284 0.119031 0.074 Uiso 1 1 calc R U . . .
H44B H 0.015857 0.202351 0.105143 0.074 Uiso 1 1 calc R U . . .
C45 C -0.0636(6) 0.2859(5) 0.0999(4) 0.053(3) Uani 1 1 d D . . . .
H45A H -0.107241 0.25248 0.092304 0.063 Uiso 1 1 calc R U . . .
H45B H -0.051594 0.311172 0.060145 0.063 Uiso 1 1 calc R U . . .
C46 C -0.0839(5) 0.3371(4) 0.1531(4) 0.039(2) Uani 1 1 d D . . . .
H46A H -0.059152 0.383336 0.145107 0.047 Uiso 1 1 calc R U . . .
H46B H -0.141698 0.34371 0.155805 0.047 Uiso 1 1 calc R U . . .
C47 C -0.2119(4) 0.2775(4) 0.3044(4) 0.0306(18) Uani 1 1 d D . . . .
H47A H -0.204213 0.241718 0.270984 0.037 Uiso 1 1 calc R U . . .
H47B H -0.229317 0.321749 0.284315 0.037 Uiso 1 1 calc R U . . .
C48 C -0.2731(4) 0.2524(4) 0.3523(3) 0.0318(19) Uani 1 1 d D . . . .
H48A H -0.311917 0.220583 0.332371 0.038 Uiso 1 1 calc R U . . .
H48B H -0.301205 0.292496 0.371719 0.038 Uiso 1 1 calc R U . . .
C49 C -0.2225(3) 0.2131(4) 0.4015(4) 0.0284(17) Uani 1 1 d D . . . .
H49A H -0.247384 0.214232 0.443848 0.034 Uiso 1 1 calc R U . . .
H49B H -0.213744 0.163639 0.388933 0.034 Uiso 1 1 calc R U . . .
C50 C -0.1455(4) 0.2547(4) 0.4008(4) 0.0334(19) Uani 1 1 d D . . . .
H50A H -0.145934 0.290443 0.434695 0.04 Uiso 1 1 calc R U . . .
H50B H -0.100316 0.222812 0.407846 0.04 Uiso 1 1 calc R U . . .
C51 C -0.1441(6) 0.4604(3) 0.3523(5) 0.041(2) Uani 1 1 d D . . . .
H51A H -0.125144 0.438392 0.391832 0.049 Uiso 1 1 calc R U . . .
H51B H -0.199193 0.445496 0.345061 0.049 Uiso 1 1 calc R U . . .
C52 C -0.1396(5) 0.5403(3) 0.3576(5) 0.042(2) Uani 1 1 d D . . . .
H52A H -0.114311 0.554418 0.39772 0.05 Uiso 1 1 calc R U . . .
H52B H -0.19287 0.561347 0.355571 0.05 Uiso 1 1 calc R U . . .
C53 C -0.0886(7) 0.5636(4) 0.2996(5) 0.053(3) Uani 1 1 d D . . . .
H53A H -0.113522 0.603605 0.277371 0.063 Uiso 1 1 calc R U . . .
H53B H -0.035134 0.577657 0.31322 0.063 Uiso 1 1 calc R U . . .
C54 C -0.0850(6) 0.4992(4) 0.2568(4) 0.040(2) Uani 1 1 d D . . . .
H54A H -0.127886 0.500478 0.225189 0.048 Uiso 1 1 calc R U . . .
H54B H -0.033852 0.49703 0.234415 0.048 Uiso 1 1 calc R U . . .
C55 C 0.6489(3) 0.4405(2) 0.71480(17) 0.0192(15) Uani 1 1 d G . . . .
C56 C 0.6262(3) 0.40491(16) 0.7708(2) 0.0219(16) Uani 1 1 d G . . . .
H56 H 0.61633 0.355858 0.769888 0.026 Uiso 1 1 calc R U . . .
C57 C 0.6181(3) 0.4427(2) 0.82826(17) 0.0298(18) Uani 1 1 d G . . . .
H57 H 0.602835 0.41887 0.865743 0.036 Uiso 1 1 calc R U . . .
C58 C 0.6328(3) 0.5160(2) 0.82967(18) 0.0323(19) Uani 1 1 d G . . . .
H58 H 0.627344 0.541231 0.868091 0.039 Uiso 1 1 calc R U . . .
C59 C 0.6555(3) 0.55153(16) 0.7736(2) 0.0297(18) Uani 1 1 d G . . . .
H59 H 0.665349 0.60058 0.774584 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6636(3) 0.5138(2) 0.71621(18) 0.0233(16) Uani 1 1 d G . . . .
H60 H 0.678844 0.537568 0.678728 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5672(5) 0.4797(4) 0.5708(4) 0.0314(19) Uani 1 1 d . . . . .
H61 H 0.535873 0.469857 0.609839 0.038 Uiso 1 1 calc R U . . .
C62 C 0.5246(5) 0.4428(5) 0.5150(4) 0.043(2) Uani 1 1 d . . . . .
H62A H 0.553495 0.452324 0.47581 0.064 Uiso 1 1 d R U . . .
H62B H 0.470823 0.460964 0.51136 0.064 Uiso 1 1 d R U . . .
H62C H 0.522843 0.391984 0.522348 0.064 Uiso 1 1 d R U . . .
C63 C 0.5657(6) 0.5614(4) 0.5600(4) 0.041(2) Uani 1 1 d . . . . .
H63A H 0.593782 0.584705 0.594607 0.061 Uiso 1 1 d R U . . .
H63B H 0.511082 0.577855 0.558957 0.061 Uiso 1 1 d R U . . .
H63C H 0.591572 0.572465 0.519837 0.061 Uiso 1 1 d R U . . .
C64 C 0.7072(5) 0.4615(4) 0.5286(4) 0.0306(19) Uani 1 1 d . . . . .
H64 H 0.683615 0.495114 0.49765 0.037 Uiso 1 1 calc R U . . .
C65 C 0.7231(6) 0.3921(5) 0.4920(5) 0.049(3) Uani 1 1 d . . . . .
H65A H 0.748758 0.358371 0.520286 0.074 Uiso 1 1 d R U . . .
H65B H 0.757608 0.40161 0.455847 0.074 Uiso 1 1 d R U . . .
H65C H 0.673178 0.37254 0.477017 0.074 Uiso 1 1 d R U . . .
C66 C 0.7846(5) 0.4958(5) 0.5528(5) 0.045(3) Uani 1 1 d . . . . .
H66A H 0.772316 0.541529 0.571552 0.068 Uiso 1 1 d R U . . .
H66B H 0.821086 0.502159 0.517382 0.068 Uiso 1 1 d R U . . .
H66C H 0.808897 0.465499 0.584712 0.068 Uiso 1 1 d R U . . .
C67 C 0.7239(4) 0.2036(4) 0.5954(4) 0.0322(19) Uani 1 1 d . . . . .
H67A H 0.741083 0.176394 0.558629 0.048 Uiso 1 1 d R U . . .
H67B H 0.736693 0.177804 0.634149 0.048 Uiso 1 1 d R U . . .
H67C H 0.750833 0.249064 0.595739 0.048 Uiso 1 1 d R U . . .
C68 C 0.5853(4) 0.2190(4) 0.5038(3) 0.0303(17) Uani 1 1 d . . . . .
H68A H 0.600212 0.174085 0.484668 0.045 Uiso 1 1 d R U . . .
H68B H 0.613632 0.257205 0.482658 0.045 Uiso 1 1 d R U . . .
H68C H 0.528472 0.226155 0.499158 0.045 Uiso 1 1 d R U . . .
C69 C 0.5595(5) 0.1378(4) 0.6267(4) 0.036(2) Uani 1 1 d . . . . .
H69A H 0.503514 0.148309 0.632576 0.054 Uiso 1 1 d R U . . .
H69B H 0.583214 0.126019 0.667527 0.054 Uiso 1 1 d R U . . .
H69C H 0.565264 0.097949 0.597757 0.054 Uiso 1 1 d R U . . .
C70 C 0.3650(4) 0.2669(3) 0.5857(4) 0.0302(18) Uani 1 1 d D . . . .
H70A H 0.421811 0.259081 0.577537 0.036 Uiso 1 1 calc R U . . .
H70B H 0.341205 0.289716 0.548247 0.036 Uiso 1 1 calc R U . . .
C71 C 0.3233(5) 0.1980(3) 0.6011(4) 0.038(2) Uani 1 1 d D . . . .
H71A H 0.357563 0.166717 0.626455 0.046 Uiso 1 1 calc R U . . .
H71B H 0.307172 0.173147 0.562154 0.046 Uiso 1 1 calc R U . . .
C72 C 0.2505(4) 0.2222(5) 0.6399(4) 0.041(2) Uani 1 1 d . . . . .
H72A H 0.204622 0.230007 0.611886 0.049 Uiso 1 1 calc R U . . .
H72B H 0.236236 0.186756 0.672134 0.049 Uiso 1 1 calc R U . . .
C73 C 0.2760(5) 0.2904(5) 0.6709(5) 0.051(3) Uani 1 1 d . . . . .
H73A H 0.236688 0.32773 0.662733 0.062 Uiso 1 1 calc R U . . .
H73B H 0.280879 0.284022 0.717135 0.062 Uiso 1 1 calc R U . . .
C74 C 0.4650(6) 0.2427(4) 0.8015(4) 0.044(2) Uani 1 1 d . . . . .
H74A H 0.510985 0.233885 0.773774 0.053 Uiso 1 1 calc R U . . .
H74B H 0.428481 0.202304 0.798376 0.053 Uiso 1 1 calc R U . . .
C75 C 0.4909(5) 0.2539(5) 0.8693(5) 0.044(2) Uani 1 1 d . . . . .
H75A H 0.540604 0.281005 0.871478 0.052 Uiso 1 1 calc R U . . .
H75B H 0.497766 0.208692 0.891722 0.052 Uiso 1 1 calc R U . . .
C76 C 0.4200(6) 0.2967(5) 0.8966(4) 0.043(2) Uani 1 1 d . . . . .
H76A H 0.37498 0.265678 0.907049 0.052 Uiso 1 1 calc R U . . .
H76B H 0.435413 0.32335 0.934832 0.052 Uiso 1 1 calc R U . . .
C77 C 0.4002(5) 0.3459(4) 0.8418(4) 0.0325(19) Uani 1 1 d . . . . .
H77A H 0.342967 0.355888 0.840844 0.039 Uiso 1 1 calc R U . . .
H77B H 0.429011 0.390782 0.846124 0.039 Uiso 1 1 calc R U . . .
C78 C 0.4284(5) 0.5057(3) 0.7482(4) 0.0323(19) Uani 1 1 d D . . . .
H78A H 0.481662 0.496567 0.76541 0.039 Uiso 1 1 calc R U . . .
H78B H 0.390827 0.509564 0.783878 0.039 Uiso 1 1 calc R U . . .
C79 C 0.4281(5) 0.5729(3) 0.7088(4) 0.034(2) Uani 1 1 d D . . . .
H79A H 0.478058 0.578509 0.685152 0.041 Uiso 1 1 calc R U . . .
H79B H 0.41944 0.614819 0.73559 0.041 Uiso 1 1 calc R U . . .
C80 C 0.3582(5) 0.5604(3) 0.6638(5) 0.044(2) Uani 1 1 d D . . . .
H80A H 0.309536 0.58197 0.68086 0.052 Uiso 1 1 calc R U . . .
H80B H 0.36912 0.580612 0.621617 0.052 Uiso 1 1 calc R U . . .
C81 C 0.3497(6) 0.4807(3) 0.6598(5) 0.054(3) Uani 1 1 d D . . . .
H81A H 0.295079 0.466553 0.670164 0.065 Uiso 1 1 calc R U . . .
H81B H 0.362228 0.464203 0.616599 0.065 Uiso 1 1 calc R U . . .
C82 C 0.1396(3) 0.4502(2) 0.78984(18) 0.0208(16) Uani 1 1 d G . . . .
C83 C 0.1534(3) 0.5237(2) 0.78958(18) 0.0295(18) Uani 1 1 d G . . . .
H83 H 0.167128 0.547074 0.827615 0.035 Uiso 1 1 calc R U . . .
C84 C 0.1466(3) 0.56224(17) 0.7325(2) 0.0322(19) Uani 1 1 d G . . . .
H84 H 0.155831 0.611396 0.732307 0.039 Uiso 1 1 calc R U . . .
C85 C 0.1260(3) 0.5273(2) 0.67563(18) 0.0310(19) Uani 1 1 d G . . . .
H85 H 0.121514 0.553101 0.637427 0.037 Uiso 1 1 calc R U . . .
C86 C 0.1122(3) 0.4539(2) 0.67589(18) 0.0281(17) Uani 1 1 d G . . . .
H86 H 0.098493 0.430484 0.637854 0.034 Uiso 1 1 calc R U . . .
C87 C 0.1190(3) 0.41531(17) 0.7330(2) 0.0237(16) Uani 1 1 d G . . . .
H87 H 0.109789 0.36616 0.733162 0.028 Uiso 1 1 calc R U . . .
C88 C 0.0635(5) 0.4910(4) 0.9390(4) 0.0325(19) Uani 1 1 d . . . . .
H88 H 0.028463 0.482175 0.901916 0.039 Uiso 1 1 calc R U . . .
C89 C 0.0236(6) 0.4558(5) 0.9974(5) 0.045(2) Uani 1 1 d . . . . .
H89A H 0.018477 0.405211 0.989921 0.068 Uiso 1 1 d R U . . .
H89B H -0.028813 0.476302 1.003511 0.068 Uiso 1 1 d R U . . .
H89C H 0.055497 0.463731 1.035281 0.068 Uiso 1 1 d R U . . .
C90 C 0.0680(6) 0.5722(4) 0.9479(5) 0.043(2) Uani 1 1 d . . . . .
H90A H 0.107143 0.583615 0.980267 0.064 Uiso 1 1 d R U . . .
H90B H 0.016243 0.589604 0.961128 0.064 Uiso 1 1 d R U . . .
H90C H 0.082983 0.594295 0.907848 0.064 Uiso 1 1 d R U . . .
C91 C 0.2040(5) 0.4638(4) 0.9731(4) 0.0323(19) Uani 1 1 d . . . . .
H91 H 0.184535 0.4977 1.005665 0.039 Uiso 1 1 calc R U . . .
C92 C 0.2170(6) 0.3912(5) 1.0076(5) 0.051(3) Uani 1 1 d . . . . .
H92A H 0.166307 0.372923 1.022452 0.076 Uiso 1 1 d R U . . .
H92B H 0.252207 0.398033 1.043762 0.076 Uiso 1 1 d R U . . .
H92C H 0.240787 0.357583 0.978152 0.076 Uiso 1 1 d R U . . .
C93 C 0.2825(5) 0.4932(5) 0.9474(5) 0.043(2) Uani 1 1 d . . . . .
H93A H 0.300589 0.46358 0.912372 0.065 Uiso 1 1 d R U . . .
H93B H 0.322049 0.49299 0.981042 0.065 Uiso 1 1 d R U . . .
H93C H 0.274799 0.54132 0.932232 0.065 Uiso 1 1 d R U . . .
C94 C 0.1465(6) 0.2069(5) 0.9656(4) 0.053(3) Uani 1 1 d . . . . .
H94A H 0.168475 0.159438 0.968654 0.079 Uiso 1 1 d R U . . .
H94B H 0.103095 0.211918 0.995844 0.079 Uiso 1 1 d R U . . .
H94C H 0.187595 0.241368 0.975264 0.079 Uiso 1 1 d R U . . .
C95 C 0.1955(5) 0.2033(5) 0.8264(5) 0.042(2) Uani 1 1 d . . . . .
H95A H 0.213807 0.155043 0.832936 0.063 Uiso 1 1 d R U . . .
H95B H 0.238387 0.236083 0.835806 0.063 Uiso 1 1 d R U . . .
H95C H 0.178947 0.209213 0.782394 0.063 Uiso 1 1 d R U . . .
C96 C 0.0311(5) 0.1502(4) 0.8665(4) 0.038(2) Uani 1 1 d . . . . .
H96A H 0.013035 0.152988 0.822576 0.057 Uiso 1 1 d R U . . .
H96B H -0.013785 0.156858 0.894996 0.057 Uiso 1 1 d R U . . .
H96C H 0.054795 0.104098 0.874086 0.057 Uiso 1 1 d R U . . .
C97 C 0.0097(5) 0.2506(4) 0.6689(3) 0.039(2) Uani 1 1 d D . . . .
H97A H -0.0195 0.206737 0.677843 0.047 Uiso 1 1 calc R U . . .
H97B H 0.059993 0.249749 0.692615 0.047 Uiso 1 1 calc R U . . .
C98 C 0.0251(5) 0.2583(4) 0.5982(3) 0.041(2) Uani 1 1 d D . . . .
H98A H 0.034997 0.212235 0.577998 0.05 Uiso 1 1 calc R U . . .
H98B H 0.070077 0.289983 0.589691 0.05 Uiso 1 1 calc R U . . .
C99 C -0.0535(5) 0.2907(4) 0.5755(4) 0.039(2) Uani 1 1 d D . . . .
H99A H -0.04676 0.3157 0.534811 0.047 Uiso 1 1 calc R U . . .
H99B H -0.094755 0.254352 0.570706 0.047 Uiso 1 1 calc R U . . .
C100 C -0.0734(5) 0.3416(4) 0.6289(3) 0.0299(18) Uani 1 1 d D . . . .
H10A H -0.05166 0.38874 0.619712 0.036 Uiso 1 1 calc R U . . .
H10B H -0.131218 0.345691 0.633929 0.036 Uiso 1 1 calc R U . . .
C101 C -0.2017(4) 0.2636(4) 0.7508(4) 0.0312(18) Uani 1 1 d D . . . .
H10C H -0.18175 0.234557 0.715405 0.037 Uiso 1 1 calc R U . . .
H10D H -0.217014 0.310187 0.734073 0.037 Uiso 1 1 calc R U . . .
C102 C -0.2718(4) 0.2279(4) 0.7827(3) 0.0315(18) Uani 1 1 d D . . . .
H10E H -0.268762 0.176255 0.778398 0.038 Uiso 1 1 calc R U . . .
H10F H -0.32223 0.244573 0.764656 0.038 Uiso 1 1 calc R U . . .
C103 C -0.2632(4) 0.2506(4) 0.8523(4) 0.0320(19) Uani 1 1 d D . . . .
H10G H -0.285253 0.298142 0.859263 0.038 Uiso 1 1 calc R U . . .
H10H H -0.28971 0.217058 0.881027 0.038 Uiso 1 1 calc R U . . .
C104 C -0.1741(4) 0.2500(4) 0.8620(4) 0.0310(18) Uani 1 1 d D . . . .
H10I H -0.15849 0.283748 0.895335 0.037 Uiso 1 1 calc R U . . .
H10J H -0.155591 0.202558 0.874088 0.037 Uiso 1 1 calc R U . . .
C105 C -0.1449(5) 0.4482(3) 0.8380(4) 0.037(2) Uani 1 1 d D . . . .
H10K H -0.120649 0.423109 0.874042 0.044 Uiso 1 1 calc R U . . .
H10L H -0.201049 0.4344 0.835333 0.044 Uiso 1 1 calc R U . . .
C106 C -0.1379(5) 0.5275(3) 0.8473(5) 0.041(2) Uani 1 1 d D . . . .
H10M H -0.113135 0.538482 0.888493 0.049 Uiso 1 1 calc R U . . .
H10N H -0.19034 0.550152 0.845595 0.049 Uiso 1 1 calc R U . . .
C107 C -0.0844(6) 0.5531(4) 0.7911(4) 0.046(2) Uani 1 1 d D . . . .
H10O H -0.102091 0.599226 0.774841 0.055 Uiso 1 1 calc R U . . .
H10P H -0.028542 0.55658 0.804081 0.055 Uiso 1 1 calc R U . . .
C108 C -0.0960(5) 0.4954(4) 0.7419(4) 0.035(2) Uani 1 1 d D . . . .
H10Q H -0.144003 0.504139 0.716524 0.042 Uiso 1 1 calc R U . . .
H10R H -0.050075 0.492627 0.713109 0.042 Uiso 1 1 calc R U . . .
Li1 Li 0.4354(8) 0.3482(6) 0.1832(7) 0.029(3) Uani 1 1 d . . . . .
Li2 Li -0.0515(8) 0.3420(7) 0.3009(7) 0.032(3) Uani 1 1 d . . . . .
Li3 Li 0.4381(8) 0.3501(7) 0.6957(7) 0.032(3) Uani 1 1 d . . . . .
Li4 Li -0.0530(8) 0.3368(7) 0.7769(7) 0.033(3) Uani 1 1 d . . . . .
N1 N 0.6570(4) 0.4563(3) 0.0794(3) 0.0283(15) Uani 1 1 d . . . . .
N2 N 0.1506(3) 0.4674(3) 0.4247(3) 0.0221(14) Uani 1 1 d . . . . .
N3 N 0.6480(4) 0.4536(3) 0.5821(3) 0.0221(13) Uani 1 1 d . . . . .
N4 N 0.1437(4) 0.4610(3) 0.9225(3) 0.0249(14) Uani 1 1 d . . . . .
O1 O 0.3524(3) 0.3030(3) 0.1323(3) 0.0301(13) Uani 1 1 d . . . . .
O2 O 0.4207(4) 0.3112(3) 0.2704(3) 0.0382(14) Uani 1 1 d . . . . .
O3 O 0.4045(3) 0.4486(3) 0.1875(3) 0.0304(13) Uani 1 1 d . . . . .
O4 O -0.0536(3) 0.3065(3) 0.2124(3) 0.0321(13) Uani 1 1 d . . . . .
O5 O -0.1386(3) 0.2886(3) 0.3390(3) 0.0329(14) Uani 1 1 d . . . . .
O6 O -0.0943(3) 0.4390(3) 0.2990(3) 0.0321(13) Uani 1 1 d . . . . .
O7 O 0.3530(3) 0.3099(3) 0.6432(3) 0.0297(13) Uani 1 1 d . . . . .
O8 O 0.4249(3) 0.3086(3) 0.7834(3) 0.0323(13) Uani 1 1 d . . . . .
O9 O 0.4050(3) 0.4502(3) 0.7055(3) 0.0267(12) Uani 1 1 d . . . . .
O10 O -0.0376(3) 0.3126(3) 0.6868(2) 0.0280(12) Uani 1 1 d . . . . .
O11 O -0.1413(3) 0.2710(3) 0.7998(3) 0.0306(13) Uani 1 1 d . . . . .
O12 O -0.1039(3) 0.4307(3) 0.7792(3) 0.0333(13) Uani 1 1 d . . . . .
P1 P 0.56455(12) 0.31626(11) 0.12637(12) 0.0326(5) Uani 1 1 d . . . . .
P2 P 0.66733(11) 0.38690(11) 0.13417(11) 0.0265(5) Uani 1 1 d . . . . .
P3 P 0.06045(11) 0.32505(10) 0.38091(10) 0.0220(4) Uani 1 1 d . . . . .
P4 P 0.16247(11) 0.39732(10) 0.37133(10) 0.0201(4) Uani 1 1 d . . . . .
P5 P 0.57020(12) 0.31174(10) 0.64706(10) 0.0234(4) Uani 1 1 d . . . . .
P6 P 0.66740(11) 0.38827(10) 0.63865(9) 0.0194(4) Uani 1 1 d . . . . .
P7 P 0.04905(11) 0.32615(11) 0.86609(10) 0.0259(5) Uani 1 1 d . . . . .
P8 P 0.15410(11) 0.39527(10) 0.86471(10) 0.0215(4) Uani 1 1 d . . . . .
Si1 Si 0.62354(12) 0.21398(11) 0.10385(10) 0.0234(5) Uani 1 1 d . . . . .
Si2 Si 0.12768(11) 0.22328(10) 0.38410(10) 0.0208(4) Uani 1 1 d . . . . .
Si3 Si 0.61204(11) 0.21828(11) 0.59148(10) 0.0214(4) Uani 1 1 d . . . . .
Si4 Si 0.10800(12) 0.22205(11) 0.88138(10) 0.0245(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.39 . ?
C1 C6 1.39 . ?
C1 P2 1.874(4) . ?
C2 C3 1.39 . ?
C2 H2 0.93 . ?
C3 C4 1.39 . ?
C3 H3 0.93 . ?
C4 C5 1.39 . ?
C4 H4 0.93 . ?
C5 C6 1.39 . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 N1 1.437(10) . ?
C7 C8 1.512(12) . ?
C7 C9 1.537(11) . ?
C7 H7 0.98 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9599 . ?
C9 H9A 0.96 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9599 . ?
C10 N1 1.491(10) . ?
C10 C11 1.531(12) . ?
C10 C12 1.535(15) . ?
C10 H10 0.98 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.96 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9601 . ?
C13 Si1 1.873(9) . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.96 . ?
C14 Si1 1.875(9) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 Si1 1.884(7) . ?
C15 H15A 0.9599 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 O1 1.429(9) . ?
C16 C17 1.495(2) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.525(11) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.496(2) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 O1 1.467(9) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 O2 1.451(9) . ?
C20 C21 1.494(2) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.540(12) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.495(2) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 O2 1.451(9) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 O3 1.432(9) . ?
C24 C25 1.496(2) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.515(12) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 C27 1.496(2) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 O3 1.429(10) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.39 . ?
C28 C33 1.39 . ?
C28 P4 1.872(4) . ?
C29 C30 1.39 . ?
C29 H29 0.93 . ?
C30 C31 1.39 . ?
C30 H30 0.93 . ?
C31 C32 1.39 . ?
C31 H31 0.93 . ?
C32 C33 1.39 . ?
C32 H32 0.93 . ?
C33 H33 0.93 . ?
C34 N2 1.484(9) . ?
C34 C35 1.518(10) . ?
C34 C36 1.541(10) . ?
C34 H34 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.9599 . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.96 . ?
C37 N2 1.466(9) . ?
C37 C39 1.521(12) . ?
C37 C38 1.522(11) . ?
C37 H37 0.98 . ?
C38 H38A 0.96 . ?
C38 H38B 0.9599 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.9601 . ?
C39 H39C 0.9601 . ?
C40 Si2 1.889(7) . ?
C40 H40A 0.9601 . ?
C40 H40B 0.96 . ?
C40 H40C 0.9599 . ?
C41 Si2 1.892(7) . ?
C41 H41A 0.9601 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.96 . ?
C42 Si2 1.880(8) . ?
C42 H42A 0.9602 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.96 . ?
C43 O4 1.449(9) . ?
C43 C44 1.494(2) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 C45 1.485(14) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 C46 1.497(2) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 O4 1.448(10) . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 O5 1.429(9) . ?
C47 C48 1.497(2) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 C49 1.514(10) . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
C49 C50 1.496(2) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 O5 1.434(9) . ?
C50 H50A 0.97 . ?
C50 H50B 0.97 . ?
C51 O6 1.438(9) . ?
C51 C52 1.495(2) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 C53 1.534(12) . ?
C52 H52A 0.97 . ?
C52 H52B 0.97 . ?
C53 C54 1.494(2) . ?
C53 H53A 0.97 . ?
C53 H53B 0.97 . ?
C54 O6 1.431(9) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C55 C56 1.39 . ?
C55 C60 1.39 . ?
C55 P6 1.880(4) . ?
C56 C57 1.39 . ?
C56 H56 0.93 . ?
C57 C58 1.39 . ?
C57 H57 0.93 . ?
C58 C59 1.39 . ?
C58 H58 0.93 . ?
C59 C60 1.39 . ?
C59 H59 0.93 . ?
C60 H60 0.93 . ?
C61 N3 1.449(9) . ?
C61 C62 1.522(12) . ?
C61 C63 1.541(11) . ?
C61 H61 0.98 . ?
C62 H62A 0.96 . ?
C62 H62B 0.9601 . ?
C62 H62C 0.9601 . ?
C63 H63A 0.9599 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 N3 1.490(10) . ?
C64 C66 1.522(12) . ?
C64 C65 1.524(11) . ?
C64 H64 0.98 . ?
C65 H65A 0.96 . ?
C65 H65B 0.9601 . ?
C65 H65C 0.96 . ?
C66 H66A 0.9601 . ?
C66 H66B 0.9599 . ?
C66 H66C 0.9601 . ?
C67 Si3 1.882(7) . ?
C67 H67A 0.96 . ?
C67 H67B 0.9601 . ?
C67 H67C 0.9601 . ?
C68 Si3 1.872(7) . ?
C68 H68A 0.9599 . ?
C68 H68B 0.9601 . ?
C68 H68C 0.9601 . ?
C69 Si3 1.884(8) . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.9599 . ?
C70 O7 1.452(9) . ?
C70 C71 1.496(2) . ?
C70 H70A 0.97 . ?
C70 H70B 0.97 . ?
C71 C72 1.522(11) . ?
C71 H71A 0.97 . ?
C71 H71B 0.97 . ?
C72 C73 1.488(11) . ?
C72 H72A 0.97 . ?
C72 H72B 0.97 . ?
C73 O7 1.449(9) . ?
C73 H73A 0.97 . ?
C73 H73B 0.97 . ?
C74 O8 1.449(9) . ?
C74 C75 1.486(13) . ?
C74 H74A 0.97 . ?
C74 H74B 0.97 . ?
C75 C76 1.534(12) . ?
C75 H75A 0.97 . ?
C75 H75B 0.97 . ?
C76 C77 1.498(12) . ?
C76 H76A 0.97 . ?
C76 H76B 0.97 . ?
C77 O8 1.456(9) . ?
C77 H77A 0.97 . ?
C77 H77B 0.97 . ?
C78 O9 1.419(8) . ?
C78 C79 1.496(2) . ?
C78 H78A 0.97 . ?
C78 H78B 0.97 . ?
C79 C80 1.510(12) . ?
C79 H79A 0.97 . ?
C79 H79B 0.97 . ?
C80 C81 1.497(2) . ?
C80 H80A 0.97 . ?
C80 H80B 0.97 . ?
C81 O9 1.437(9) . ?
C81 H81A 0.97 . ?
C81 H81B 0.97 . ?
C82 C83 1.39 . ?
C82 C87 1.39 . ?
C82 P8 1.877(4) . ?
C83 C84 1.39 . ?
C83 H83 0.93 . ?
C84 C85 1.39 . ?
C84 H84 0.93 . ?
C85 C86 1.39 . ?
C85 H85 0.93 . ?
C86 C87 1.39 . ?
C86 H86 0.93 . ?
C87 H87 0.93 . ?
C88 N4 1.486(10) . ?
C88 C90 1.527(11) . ?
C88 C89 1.529(12) . ?
C88 H88 0.98 . ?
C89 H89A 0.96 . ?
C89 H89B 0.96 . ?
C89 H89C 0.9601 . ?
C90 H90A 0.9599 . ?
C90 H90B 0.96 . ?
C90 H90C 0.9599 . ?
C91 N4 1.453(10) . ?
C91 C93 1.513(12) . ?
C91 C92 1.548(11) . ?
C91 H91 0.98 . ?
C92 H92A 0.96 . ?
C92 H92B 0.9601 . ?
C92 H92C 0.9599 . ?
C93 H93A 0.9599 . ?
C93 H93B 0.9599 . ?
C93 H93C 0.9602 . ?
C94 Si4 1.882(9) . ?
C94 H94A 0.9598 . ?
C94 H94B 0.9602 . ?
C94 H94C 0.9601 . ?
C95 Si4 1.880(8) . ?
C95 H95A 0.96 . ?
C95 H95B 0.9601 . ?
C95 H95C 0.9601 . ?
C96 Si4 1.879(8) . ?
C96 H96A 0.9599 . ?
C96 H96B 0.96 . ?
C96 H96C 0.96 . ?
C97 O10 1.448(9) . ?
C97 C98 1.496(2) . ?
C97 H97A 0.97 . ?
C97 H97B 0.97 . ?
C98 C99 1.515(12) . ?
C98 H98A 0.97 . ?
C98 H98B 0.97 . ?
C99 C100 1.496(2) . ?
C99 H99A 0.97 . ?
C99 H99B 0.97 . ?
C100 O10 1.446(8) . ?
C100 H10A 0.97 . ?
C100 H10B 0.97 . ?
C101 O11 1.435(8) . ?
C101 C102 1.497(2) . ?
C101 H10C 0.97 . ?
C101 H10D 0.97 . ?
C102 C103 1.511(11) . ?
C102 H10E 0.97 . ?
C102 H10F 0.97 . ?
C103 C104 1.496(2) . ?
C103 H10G 0.97 . ?
C103 H10H 0.97 . ?
C104 O11 1.455(9) . ?
C104 H10I 0.97 . ?
C104 H10J 0.97 . ?
C105 O12 1.435(9) . ?
C105 C106 1.497(2) . ?
C105 H10K 0.97 . ?
C105 H10L 0.97 . ?
C106 C107 1.542(13) . ?
C106 H10M 0.97 . ?
C106 H10N 0.97 . ?
C107 C108 1.495(2) . ?
C107 H10O 0.97 . ?
C107 H10P 0.97 . ?
C108 O12 1.441(9) . ?
C108 H10Q 0.97 . ?
C108 H10R 0.97 . ?
Li1 O1 1.932(15) . ?
Li1 O3 1.944(13) . ?
Li1 O2 1.950(15) . ?
Li1 P1 2.520(12) . ?
Li2 O5 1.927(14) . ?
Li2 O6 1.946(14) . ?
Li2 O4 1.952(16) . ?
Li2 P3 2.515(14) . ?
Li3 O7 1.937(15) . ?
Li3 O9 1.959(14) . ?
Li3 O8 1.988(15) . ?
Li3 P5 2.520(14) . ?
Li4 O10 1.939(15) . ?
Li4 O12 1.946(15) . ?
Li4 O11 1.971(14) . ?
Li4 P7 2.519(13) . ?
N1 P2 1.731(7) . ?
N2 P4 1.724(6) . ?
N3 P6 1.721(6) . ?
N4 P8 1.723(6) . ?
P1 P2 2.165(3) . ?
P1 Si1 2.196(3) . ?
P3 P4 2.176(3) . ?
P3 Si2 2.205(3) . ?
P5 P6 2.164(3) . ?
P5 Si3 2.203(3) . ?
P7 P8 2.172(3) . ?
P7 Si4 2.199(3) . ?

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
C2 C1 C6 120 . . ?
C2 C1 P2 119.6(3) . . ?
C6 C1 P2 120.2(3) . . ?
C1 C2 C3 120 . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C2 C3 C4 120 . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 120 . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
N1 C7 C8 113.1(7) . . ?
N1 C7 C9 113.4(7) . . ?
C8 C7 C9 110.0(7) . . ?
N1 C7 H7 106.6 . . ?
C8 C7 H7 106.6 . . ?
C9 C7 H7 106.6 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.7 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.2 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 113.0(7) . . ?
N1 C10 C12 109.2(8) . . ?
C11 C10 C12 112.5(8) . . ?
N1 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.2 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.3 . . ?
C10 C12 H12B 109.9 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.2 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.6 . . ?
Si1 C13 H13B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.7 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.6 . . ?
Si1 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.6 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.3 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 104.4(6) . . ?
O1 C16 H16A 110.9 . . ?
C17 C16 H16A 110.9 . . ?
O1 C16 H16B 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C16 C17 C18 102.1(6) . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C19 C18 C17 105.2(6) . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
O1 C19 C18 105.3(6) . . ?
O1 C19 H19A 110.7 . . ?
C18 C19 H19A 110.7 . . ?
O1 C19 H19B 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
O2 C20 C21 104.9(7) . . ?
O2 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
O2 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
C20 C21 C22 102.5(7) . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 102.5(6) . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C21 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
O2 C23 C22 106.5(6) . . ?
O2 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O3 C24 C25 104.8(6) . . ?
O3 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
O3 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 104.4(6) . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 104.5(7) . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
O3 C27 C26 108.0(7) . . ?
O3 C27 H27A 110.1 . . ?
C26 C27 H27A 110.1 . . ?
O3 C27 H27B 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C33 120 . . ?
C29 C28 P4 121.2(3) . . ?
C33 C28 P4 118.7(3) . . ?
C30 C29 C28 120 . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C31 C30 C29 120 . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C30 C31 C32 120 . . ?
C30 C31 H31 120 . . ?
C32 C31 H31 120 . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 C28 120 . . ?
C32 C33 H33 120 . . ?
C28 C33 H33 120 . . ?
N2 C34 C35 114.5(6) . . ?
N2 C34 C36 110.2(6) . . ?
C35 C34 C36 109.9(7) . . ?
N2 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.6 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C39 110.8(7) . . ?
N2 C37 C38 113.6(6) . . ?
C39 C37 C38 111.0(7) . . ?
N2 C37 H37 107 . . ?
C39 C37 H37 107 . . ?
C38 C37 H37 107 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 110 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 108.9 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.4 . . ?
Si2 C41 H41B 109.7 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.3 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.6 . . ?
Si2 C42 H42B 109.2 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.6 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 105.4(7) . . ?
O4 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O4 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C45 C44 C43 102.2(7) . . ?
C45 C44 H44A 111.3 . . ?
C43 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C43 C44 H44B 111.3 . . ?
H44A C44 H44B 109.2 . . ?
C44 C45 C46 102.6(7) . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
C46 C45 H45B 111.2 . . ?
H45A C45 H45B 109.2 . . ?
O4 C46 C45 107.1(7) . . ?
O4 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
O4 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
O5 C47 C48 107.0(6) . . ?
O5 C47 H47A 110.3 . . ?
C48 C47 H47A 110.3 . . ?
O5 C47 H47B 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 102.8(5) . . ?
C47 C48 H48A 111.2 . . ?
C49 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
C49 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C50 C49 C48 102.6(6) . . ?
C50 C49 H49A 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
O5 C50 C49 107.8(6) . . ?
O5 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
O5 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.5 . . ?
O6 C51 C52 107.7(7) . . ?
O6 C51 H51A 110.2 . . ?
C52 C51 H51A 110.2 . . ?
O6 C51 H51B 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
C51 C52 C53 104.7(7) . . ?
C51 C52 H52A 110.8 . . ?
C53 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
C53 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 105.0(6) . . ?
C54 C53 H53A 110.8 . . ?
C52 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C52 C53 H53B 110.8 . . ?
H53A C53 H53B 108.8 . . ?
O6 C54 C53 105.4(6) . . ?
O6 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
O6 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C56 C55 C60 120 . . ?
C56 C55 P6 119.9(3) . . ?
C60 C55 P6 119.9(3) . . ?
C57 C56 C55 120 . . ?
C57 C56 H56 120 . . ?
C55 C56 H56 120 . . ?
C56 C57 C58 120 . . ?
C56 C57 H57 120 . . ?
C58 C57 H57 120 . . ?
C57 C58 C59 120 . . ?
C57 C58 H58 120 . . ?
C59 C58 H58 120 . . ?
C60 C59 C58 120 . . ?
C60 C59 H59 120 . . ?
C58 C59 H59 120 . . ?
C59 C60 C55 120 . . ?
C59 C60 H60 120 . . ?
C55 C60 H60 120 . . ?
N3 C61 C62 113.8(7) . . ?
N3 C61 C63 111.8(7) . . ?
C62 C61 C63 109.3(7) . . ?
N3 C61 H61 107.2 . . ?
C62 C61 H61 107.2 . . ?
C63 C61 H61 107.2 . . ?
C61 C62 H62A 109 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.9 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.6 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N3 C64 C66 110.8(7) . . ?
N3 C64 C65 113.6(6) . . ?
C66 C64 C65 112.0(7) . . ?
N3 C64 H64 106.7 . . ?
C66 C64 H64 106.7 . . ?
C65 C64 H64 106.7 . . ?
C64 C65 H65A 109.3 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.2 . . ?
C64 C66 H66B 109.6 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.7 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si3 C67 H67A 109.7 . . ?
Si3 C67 H67B 109.3 . . ?
H67A C67 H67B 109.5 . . ?
Si3 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si3 C68 H68A 109.5 . . ?
Si3 C68 H68B 109.4 . . ?
H68A C68 H68B 109.5 . . ?
Si3 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si3 C69 H69A 109.6 . . ?
Si3 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si3 C69 H69C 109.3 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O7 C70 C71 103.6(6) . . ?
O7 C70 H70A 111 . . ?
C71 C70 H70A 111 . . ?
O7 C70 H70B 111 . . ?
C71 C70 H70B 111 . . ?
H70A C70 H70B 109 . . ?
C70 C71 C72 103.1(6) . . ?
C70 C71 H71A 111.1 . . ?
C72 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C72 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
C73 C72 C71 104.8(6) . . ?
C73 C72 H72A 110.8 . . ?
C71 C72 H72A 110.8 . . ?
C73 C72 H72B 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
O7 C73 C72 107.2(7) . . ?
O7 C73 H73A 110.3 . . ?
C72 C73 H73A 110.3 . . ?
O7 C73 H73B 110.3 . . ?
C72 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
O8 C74 C75 105.1(7) . . ?
O8 C74 H74A 110.7 . . ?
C75 C74 H74A 110.7 . . ?
O8 C74 H74B 110.7 . . ?
C75 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C74 C75 C76 101.5(7) . . ?
C74 C75 H75A 111.5 . . ?
C76 C75 H75A 111.5 . . ?
C74 C75 H75B 111.5 . . ?
C76 C75 H75B 111.5 . . ?
H75A C75 H75B 109.3 . . ?
C77 C76 C75 102.0(7) . . ?
C77 C76 H76A 111.4 . . ?
C75 C76 H76A 111.4 . . ?
C77 C76 H76B 111.4 . . ?
C75 C76 H76B 111.4 . . ?
H76A C76 H76B 109.2 . . ?
O8 C77 C76 106.1(6) . . ?
O8 C77 H77A 110.5 . . ?
C76 C77 H77A 110.5 . . ?
O8 C77 H77B 110.5 . . ?
C76 C77 H77B 110.5 . . ?
H77A C77 H77B 108.7 . . ?
O9 C78 C79 105.6(6) . . ?
O9 C78 H78A 110.6 . . ?
C79 C78 H78A 110.6 . . ?
O9 C78 H78B 110.6 . . ?
C79 C78 H78B 110.6 . . ?
H78A C78 H78B 108.7 . . ?
C78 C79 C80 102.2(6) . . ?
C78 C79 H79A 111.3 . . ?
C80 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
C80 C79 H79B 111.3 . . ?
H79A C79 H79B 109.2 . . ?
C81 C80 C79 105.1(6) . . ?
C81 C80 H80A 110.7 . . ?
C79 C80 H80A 110.7 . . ?
C81 C80 H80B 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O9 C81 C80 107.2(6) . . ?
O9 C81 H81A 110.3 . . ?
C80 C81 H81A 110.3 . . ?
O9 C81 H81B 110.3 . . ?
C80 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
C83 C82 C87 120 . . ?
C83 C82 P8 121.4(3) . . ?
C87 C82 P8 118.5(3) . . ?
C84 C83 C82 120 . . ?
C84 C83 H83 120 . . ?
C82 C83 H83 120 . . ?
C83 C84 C85 120 . . ?
C83 C84 H84 120 . . ?
C85 C84 H84 120 . . ?
C86 C85 C84 120 . . ?
C86 C85 H85 120 . . ?
C84 C85 H85 120 . . ?
C87 C86 C85 120 . . ?
C87 C86 H86 120 . . ?
C85 C86 H86 120 . . ?
C86 C87 C82 120 . . ?
C86 C87 H87 120 . . ?
C82 C87 H87 120 . . ?
N4 C88 C90 111.0(7) . . ?
N4 C88 C89 114.2(7) . . ?
C90 C88 C89 110.6(7) . . ?
N4 C88 H88 106.9 . . ?
C90 C88 H88 106.9 . . ?
C89 C88 H88 106.9 . . ?
C88 C89 H89A 109.4 . . ?
C88 C89 H89B 109 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.9 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.8 . . ?
C88 C90 H90B 109.1 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.6 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N4 C91 C93 110.7(7) . . ?
N4 C91 C92 113.6(7) . . ?
C93 C91 C92 111.0(7) . . ?
N4 C91 H91 107 . . ?
C93 C91 H91 107 . . ?
C92 C91 H91 107 . . ?
C91 C92 H92A 109.6 . . ?
C91 C92 H92B 109.3 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.6 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.1 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.8 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si4 C94 H94A 109.2 . . ?
Si4 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
Si4 C94 H94C 109.6 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si4 C95 H95A 109.6 . . ?
Si4 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
Si4 C95 H95C 109.4 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si4 C96 H96A 109.4 . . ?
Si4 C96 H96B 109.6 . . ?
H96A C96 H96B 109.5 . . ?
Si4 C96 H96C 109.4 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O10 C97 C98 105.5(6) . . ?
O10 C97 H97A 110.6 . . ?
C98 C97 H97A 110.6 . . ?
O10 C97 H97B 110.6 . . ?
C98 C97 H97B 110.6 . . ?
H97A C97 H97B 108.8 . . ?
C97 C98 C99 101.4(6) . . ?
C97 C98 H98A 111.5 . . ?
C99 C98 H98A 111.5 . . ?
C97 C98 H98B 111.5 . . ?
C99 C98 H98B 111.5 . . ?
H98A C98 H98B 109.3 . . ?
C100 C99 C98 102.3(6) . . ?
C100 C99 H99A 111.3 . . ?
C98 C99 H99A 111.3 . . ?
C100 C99 H99B 111.3 . . ?
C98 C99 H99B 111.3 . . ?
H99A C99 H99B 109.2 . . ?
O10 C100 C99 106.6(6) . . ?
O10 C100 H10A 110.4 . . ?
C99 C100 H10A 110.4 . . ?
O10 C100 H10B 110.4 . . ?
C99 C100 H10B 110.4 . . ?
H10A C100 H10B 108.6 . . ?
O11 C101 C102 106.0(6) . . ?
O11 C101 H10C 110.5 . . ?
C102 C101 H10C 110.5 . . ?
O11 C101 H10D 110.5 . . ?
C102 C101 H10D 110.5 . . ?
H10C C101 H10D 108.7 . . ?
C101 C102 C103 102.9(6) . . ?
C101 C102 H10E 111.2 . . ?
C103 C102 H10E 111.2 . . ?
C101 C102 H10F 111.2 . . ?
C103 C102 H10F 111.2 . . ?
H10E C102 H10F 109.1 . . ?
C104 C103 C102 102.8(6) . . ?
C104 C103 H10G 111.2 . . ?
C102 C103 H10G 111.2 . . ?
C104 C103 H10H 111.2 . . ?
C102 C103 H10H 111.2 . . ?
H10G C103 H10H 109.1 . . ?
O11 C104 C103 104.4(6) . . ?
O11 C104 H10I 110.9 . . ?
C103 C104 H10I 110.9 . . ?
O11 C104 H10J 110.9 . . ?
C103 C104 H10J 110.9 . . ?
H10I C104 H10J 108.9 . . ?
O12 C105 C106 107.3(6) . . ?
O12 C105 H10K 110.2 . . ?
C106 C105 H10K 110.2 . . ?
O12 C105 H10L 110.2 . . ?
C106 C105 H10L 110.2 . . ?
H10K C105 H10L 108.5 . . ?
C105 C106 C107 104.7(7) . . ?
C105 C106 H10M 110.8 . . ?
C107 C106 H10M 110.8 . . ?
C105 C106 H10N 110.8 . . ?
C107 C106 H10N 110.8 . . ?
H10M C106 H10N 108.9 . . ?
C108 C107 C106 102.6(6) . . ?
C108 C107 H10O 111.2 . . ?
C106 C107 H10O 111.2 . . ?
C108 C107 H10P 111.2 . . ?
C106 C107 H10P 111.2 . . ?
H10O C107 H10P 109.2 . . ?
O12 C108 C107 104.4(6) . . ?
O12 C108 H10Q 110.9 . . ?
C107 C108 H10Q 110.9 . . ?
O12 C108 H10R 110.9 . . ?
C107 C108 H10R 110.9 . . ?
H10Q C108 H10R 108.9 . . ?
O1 Li1 O3 104.9(7) . . ?
O1 Li1 O2 105.3(6) . . ?
O3 Li1 O2 105.4(6) . . ?
O1 Li1 P1 104.5(6) . . ?
O3 Li1 P1 118.3(6) . . ?
O2 Li1 P1 117.1(6) . . ?
O5 Li2 O6 102.4(7) . . ?
O5 Li2 O4 101.3(6) . . ?
O6 Li2 O4 106.8(7) . . ?
O5 Li2 P3 102.8(6) . . ?
O6 Li2 P3 113.7(6) . . ?
O4 Li2 P3 126.3(6) . . ?
O7 Li3 O9 102.8(7) . . ?
O7 Li3 O8 106.4(7) . . ?
O9 Li3 O8 104.2(7) . . ?
O7 Li3 P5 107.6(6) . . ?
O9 Li3 P5 123.9(6) . . ?
O8 Li3 P5 110.6(6) . . ?
O10 Li4 O12 106.8(7) . . ?
O10 Li4 O11 100.6(6) . . ?
O12 Li4 O11 103.3(6) . . ?
O10 Li4 P7 126.9(6) . . ?
O12 Li4 P7 110.3(6) . . ?
O11 Li4 P7 106.1(6) . . ?
C7 N1 C10 116.3(7) . . ?
C7 N1 P2 122.3(5) . . ?
C10 N1 P2 118.1(5) . . ?
C37 N2 C34 117.0(6) . . ?
C37 N2 P4 116.5(5) . . ?
C34 N2 P4 121.0(5) . . ?
C61 N3 C64 117.2(6) . . ?
C61 N3 P6 121.6(5) . . ?
C64 N3 P6 117.0(5) . . ?
C91 N4 C88 116.1(6) . . ?
C91 N4 P8 117.3(5) . . ?
C88 N4 P8 121.2(5) . . ?
C16 O1 C19 109.4(5) . . ?
C16 O1 Li1 128.3(6) . . ?
C19 O1 Li1 118.6(6) . . ?
C20 O2 C23 109.6(5) . . ?
C20 O2 Li1 119.1(6) . . ?
C23 O2 Li1 129.0(5) . . ?
C27 O3 C24 107.1(5) . . ?
C27 O3 Li1 118.4(6) . . ?
C24 O3 Li1 134.5(6) . . ?
C46 O4 C43 107.1(5) . . ?
C46 O4 Li2 132.1(6) . . ?
C43 O4 Li2 120.3(6) . . ?
C47 O5 C50 108.4(5) . . ?
C47 O5 Li2 120.7(6) . . ?
C50 O5 Li2 130.8(6) . . ?
C54 O6 C51 108.2(5) . . ?
C54 O6 Li2 134.7(6) . . ?
C51 O6 Li2 116.9(6) . . ?
C73 O7 C70 107.9(6) . . ?
C73 O7 Li3 121.4(7) . . ?
C70 O7 Li3 125.1(6) . . ?
C74 O8 C77 108.6(6) . . ?
C74 O8 Li3 121.1(6) . . ?
C77 O8 Li3 127.3(6) . . ?
C78 O9 C81 107.4(5) . . ?
C78 O9 Li3 133.1(6) . . ?
C81 O9 Li3 119.3(6) . . ?
C100 O10 C97 108.1(5) . . ?
C100 O10 Li4 131.2(6) . . ?
C97 O10 Li4 120.3(6) . . ?
C101 O11 C104 109.9(5) . . ?
C101 O11 Li4 114.3(6) . . ?
C104 O11 Li4 131.2(6) . . ?
C105 O12 C108 108.0(5) . . ?
C105 O12 Li4 115.6(6) . . ?
C108 O12 Li4 134.6(6) . . ?
P2 P1 Si1 101.10(11) . . ?
P2 P1 Li1 119.6(3) . . ?
Si1 P1 Li1 133.3(3) . . ?
N1 P2 C1 99.9(3) . . ?
N1 P2 P1 109.1(2) . . ?
C1 P2 P1 102.26(18) . . ?
P4 P3 Si2 98.11(10) . . ?
P4 P3 Li2 116.1(3) . . ?
Si2 P3 Li2 120.3(3) . . ?
N2 P4 C28 99.8(3) . . ?
N2 P4 P3 108.8(2) . . ?
C28 P4 P3 103.95(17) . . ?
P6 P5 Si3 104.17(11) . . ?
P6 P5 Li3 119.7(3) . . ?
Si3 P5 Li3 135.1(3) . . ?
N3 P6 C55 100.1(3) . . ?
N3 P6 P5 112.4(2) . . ?
C55 P6 P5 98.79(17) . . ?
P8 P7 Si4 99.66(10) . . ?
P8 P7 Li4 119.1(3) . . ?
Si4 P7 Li4 118.5(3) . . ?
N4 P8 C82 100.0(3) . . ?
N4 P8 P7 109.5(2) . . ?
C82 P8 P7 103.37(17) . . ?
C13 Si1 C14 106.0(4) . . ?
C13 Si1 C15 107.5(4) . . ?
C14 Si1 C15 105.4(4) . . ?
C13 Si1 P1 114.2(3) . . ?
C14 Si1 P1 115.3(3) . . ?
C15 Si1 P1 107.9(3) . . ?
C42 Si2 C40 105.1(3) . . ?
C42 Si2 C41 106.6(4) . . ?
C40 Si2 C41 107.2(4) . . ?
C42 Si2 P3 114.2(3) . . ?
C40 Si2 P3 114.8(3) . . ?
C41 Si2 P3 108.4(3) . . ?
C68 Si3 C67 106.2(3) . . ?
C68 Si3 C69 105.8(4) . . ?
C67 Si3 C69 108.9(4) . . ?
C68 Si3 P5 115.3(3) . . ?
C67 Si3 P5 113.8(3) . . ?
C69 Si3 P5 106.4(3) . . ?
C96 Si4 C95 107.1(4) . . ?
C96 Si4 C94 106.1(4) . . ?
C95 Si4 C94 105.7(5) . . ?
C96 Si4 P7 107.6(3) . . ?
C95 Si4 P7 115.0(3) . . ?
C94 Si4 P7 114.8(3) . . ?

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
C6 C1 C2 C3 0 . . . . ?
P2 C1 C2 C3 174.9(4) . . . . ?
C1 C2 C3 C4 0 . . . . ?
C2 C3 C4 C5 0 . . . . ?
C3 C4 C5 C6 0 . . . . ?
C4 C5 C6 C1 0 . . . . ?
C2 C1 C6 C5 0 . . . . ?
P2 C1 C6 C5 -174.9(4) . . . . ?
O1 C16 C17 C18 36.7(8) . . . . ?
C16 C17 C18 C19 -31.1(10) . . . . ?
C17 C18 C19 O1 14.1(10) . . . . ?
O2 C20 C21 C22 33.9(9) . . . . ?
C20 C21 C22 C23 -36.7(9) . . . . ?
C21 C22 C23 O2 26.1(8) . . . . ?
O3 C24 C25 C26 31.0(9) . . . . ?
C24 C25 C26 C27 -16.9(10) . . . . ?
C25 C26 C27 O3 -3.1(12) . . . . ?
C33 C28 C29 C30 0 . . . . ?
P4 C28 C29 C30 175.9(4) . . . . ?
C28 C29 C30 C31 0 . . . . ?
C29 C30 C31 C32 0 . . . . ?
C30 C31 C32 C33 0 . . . . ?
C31 C32 C33 C28 0 . . . . ?
C29 C28 C33 C32 0 . . . . ?
P4 C28 C33 C32 -176.0(3) . . . . ?
O4 C43 C44 C45 -36.8(9) . . . . ?
C43 C44 C45 C46 38.1(9) . . . . ?
C44 C45 C46 O4 -26.6(9) . . . . ?
O5 C47 C48 C49 -30.1(8) . . . . ?
C47 C48 C49 C50 33.0(8) . . . . ?
C48 C49 C50 O5 -25.4(8) . . . . ?
O6 C51 C52 C53 4.4(10) . . . . ?
C51 C52 C53 C54 13.8(10) . . . . ?
C52 C53 C54 O6 -27.2(10) . . . . ?
C60 C55 C56 C57 0 . . . . ?
P6 C55 C56 C57 175.4(3) . . . . ?
C55 C56 C57 C58 0 . . . . ?
C56 C57 C58 C59 0 . . . . ?
C57 C58 C59 C60 0 . . . . ?
C58 C59 C60 C55 0 . . . . ?
C56 C55 C60 C59 0 . . . . ?
P6 C55 C60 C59 -175.4(3) . . . . ?
O7 C70 C71 C72 36.6(8) . . . . ?
C70 C71 C72 C73 -27.8(9) . . . . ?
C71 C72 C73 O7 8.8(10) . . . . ?
O8 C74 C75 C76 37.3(8) . . . . ?
C74 C75 C76 C77 -39.7(8) . . . . ?
C75 C76 C77 O8 27.9(9) . . . . ?
O9 C78 C79 C80 35.3(8) . . . . ?
C78 C79 C80 C81 -24.8(10) . . . . ?
C79 C80 C81 O9 6.3(11) . . . . ?
C87 C82 C83 C84 0 . . . . ?
P8 C82 C83 C84 176.3(4) . . . . ?
C82 C83 C84 C85 0 . . . . ?
C83 C84 C85 C86 0 . . . . ?
C84 C85 C86 C87 0 . . . . ?
C85 C86 C87 C82 0 . . . . ?
C83 C82 C87 C86 0 . . . . ?
P8 C82 C87 C86 -176.4(3) . . . . ?
O10 C97 C98 C99 -36.3(8) . . . . ?
C97 C98 C99 C100 39.0(8) . . . . ?
C98 C99 C100 O10 -28.3(8) . . . . ?
O11 C101 C102 C103 27.5(7) . . . . ?
C101 C102 C103 C104 -37.1(7) . . . . ?
C102 C103 C104 O11 33.1(7) . . . . ?
O12 C105 C106 C107 -3.7(9) . . . . ?
C105 C106 C107 C108 23.6(9) . . . . ?
C106 C107 C108 O12 -35.2(8) . . . . ?
C8 C7 N1 C10 62.4(9) . . . . ?
C9 C7 N1 C10 -63.7(9) . . . . ?
C8 C7 N1 P2 -96.6(8) . . . . ?
C9 C7 N1 P2 137.3(6) . . . . ?
C11 C10 N1 C7 -109.4(9) . . . . ?
C12 C10 N1 C7 124.6(8) . . . . ?
C11 C10 N1 P2 50.6(11) . . . . ?
C12 C10 N1 P2 -75.5(8) . . . . ?
C39 C37 N2 C34 -132.6(7) . . . . ?
C38 C37 N2 C34 101.6(8) . . . . ?
C39 C37 N2 P4 73.1(7) . . . . ?
C38 C37 N2 P4 -52.7(8) . . . . ?
C35 C34 N2 C37 -57.0(9) . . . . ?
C36 C34 N2 C37 67.5(8) . . . . ?
C35 C34 N2 P4 96.0(7) . . . . ?
C36 C34 N2 P4 -139.4(6) . . . . ?
C62 C61 N3 C64 60.7(9) . . . . ?
C63 C61 N3 C64 -63.7(9) . . . . ?
C62 C61 N3 P6 -95.4(8) . . . . ?
C63 C61 N3 P6 140.1(6) . . . . ?
C66 C64 N3 C61 130.0(7) . . . . ?
C65 C64 N3 C61 -102.9(8) . . . . ?
C66 C64 N3 P6 -72.8(7) . . . . ?
C65 C64 N3 P6 54.3(9) . . . . ?
C93 C91 N4 C88 -132.1(7) . . . . ?
C92 C91 N4 C88 102.2(8) . . . . ?
C93 C91 N4 P8 73.5(8) . . . . ?
C92 C91 N4 P8 -52.2(9) . . . . ?
C90 C88 N4 C91 68.1(9) . . . . ?
C89 C88 N4 C91 -57.8(9) . . . . ?
C90 C88 N4 P8 -138.6(6) . . . . ?
C89 C88 N4 P8 95.5(8) . . . . ?
C17 C16 O1 C19 -29.4(9) . . . . ?
C17 C16 O1 Li1 128.0(8) . . . . ?
C18 C19 O1 C16 9.3(10) . . . . ?
C18 C19 O1 Li1 -150.6(7) . . . . ?
C21 C20 O2 C23 -18.5(9) . . . . ?
C21 C20 O2 Li1 145.9(7) . . . . ?
C22 C23 O2 C20 -5.4(9) . . . . ?
C22 C23 O2 Li1 -167.7(7) . . . . ?
C26 C27 O3 C24 23.1(11) . . . . ?
C26 C27 O3 Li1 -158.8(8) . . . . ?
C25 C24 O3 C27 -33.8(9) . . . . ?
C25 C24 O3 Li1 148.6(8) . . . . ?
C45 C46 O4 C43 3.8(9) . . . . ?
C45 C46 O4 Li2 176.6(8) . . . . ?
C44 C43 O4 C46 20.5(9) . . . . ?
C44 C43 O4 Li2 -153.3(7) . . . . ?
C48 C47 O5 C50 14.7(8) . . . . ?
C48 C47 O5 Li2 -165.2(7) . . . . ?
C49 C50 O5 C47 7.1(8) . . . . ?
C49 C50 O5 Li2 -173.0(7) . . . . ?
C53 C54 O6 C51 31.0(9) . . . . ?
C53 C54 O6 Li2 -145.4(9) . . . . ?
C52 C51 O6 C54 -22.2(10) . . . . ?
C52 C51 O6 Li2 154.9(7) . . . . ?
C72 C73 O7 C70 14.5(10) . . . . ?
C72 C73 O7 Li3 -140.4(8) . . . . ?
C71 C70 O7 C73 -32.2(8) . . . . ?
C71 C70 O7 Li3 121.6(7) . . . . ?
C75 C74 O8 C77 -20.7(9) . . . . ?
C75 C74 O8 Li3 141.2(7) . . . . ?
C76 C77 O8 C74 -5.2(9) . . . . ?
C76 C77 O8 Li3 -165.7(7) . . . . ?
C79 C78 O9 C81 -32.6(9) . . . . ?
C79 C78 O9 Li3 142.8(8) . . . . ?
C80 C81 O9 C78 16.2(10) . . . . ?
C80 C81 O9 Li3 -160.0(8) . . . . ?
C99 C100 O10 C97 5.9(8) . . . . ?
C99 C100 O10 Li4 -166.8(7) . . . . ?
C98 C97 O10 C100 19.5(8) . . . . ?
C98 C97 O10 Li4 -166.9(6) . . . . ?
C102 C101 O11 C104 -7.0(8) . . . . ?
C102 C101 O11 Li4 -165.9(6) . . . . ?
C103 C104 O11 C101 -16.6(8) . . . . ?
C103 C104 O11 Li4 137.5(7) . . . . ?
C106 C105 O12 C108 -18.9(9) . . . . ?
C106 C105 O12 Li4 148.0(7) . . . . ?
C107 C108 O12 C105 34.5(8) . . . . ?
C107 C108 O12 Li4 -128.9(8) . . . . ?
C7 N1 P2 C1 -69.8(6) . . . . ?
C10 N1 P2 C1 131.5(6) . . . . ?
C7 N1 P2 P1 37.0(6) . . . . ?
C10 N1 P2 P1 -121.7(6) . . . . ?
C2 C1 P2 N1 156.6(3) . . . . ?
C6 C1 P2 N1 -28.5(4) . . . . ?
C2 C1 P2 P1 44.3(3) . . . . ?
C6 C1 P2 P1 -140.7(2) . . . . ?
C37 N2 P4 C28 -136.0(5) . . . . ?
C34 N2 P4 C28 70.8(6) . . . . ?
C37 N2 P4 P3 115.5(5) . . . . ?
C34 N2 P4 P3 -37.7(6) . . . . ?
C29 C28 P4 N2 23.0(3) . . . . ?
C33 C28 P4 N2 -161.0(3) . . . . ?
C29 C28 P4 P3 135.3(2) . . . . ?
C33 C28 P4 P3 -48.7(3) . . . . ?
C61 N3 P6 C55 -70.5(6) . . . . ?
C64 N3 P6 C55 133.3(5) . . . . ?
C61 N3 P6 P5 33.4(6) . . . . ?
C64 N3 P6 P5 -122.8(5) . . . . ?
C56 C55 P6 N3 154.3(3) . . . . ?
C60 C55 P6 N3 -30.4(3) . . . . ?
C56 C55 P6 P5 39.5(3) . . . . ?
C60 C55 P6 P5 -145.1(2) . . . . ?
C91 N4 P8 C82 -132.2(6) . . . . ?
C88 N4 P8 C82 74.8(6) . . . . ?
C91 N4 P8 P7 119.7(5) . . . . ?
C88 N4 P8 P7 -33.3(6) . . . . ?
C83 C82 P8 N4 23.1(4) . . . . ?
C87 C82 P8 N4 -160.5(3) . . . . ?
C83 C82 P8 P7 136.1(2) . . . . ?
C87 C82 P8 P7 -47.6(3) . . . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2432756'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_date             2025-03-06T10:19:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H37 N P2 Si2'
_chemical_formula_sum            'C18 H37 N P2 Si2'
_chemical_formula_weight         385.6

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.4094(14)
_cell_length_b                   12.1438(11)
_cell_length_c                   18.347(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.115(11)
_cell_angle_gamma                90
_cell_volume                     2315.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11743
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.06
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_T_max  0.9968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 2.0288
-1 9 -2 1.6476
-1 -9 -2 0.9600
-2 9 4 1.3212
0 0 -1 1.8717
1 9 2 0.8798
-4 0 -9 5.4491
1 -9 2 1.5272
-1 9 6 1.0544
1 -9 -6 0.9408

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 364 frames, detector distance = 40 mm
;
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_number            18727
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.2
_diffrn_reflns_theta_max         31.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_reflns_Friedel_coverage         0
_reflns_number_total             6527
_reflns_number_gt                3545
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6527
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.4679(2) 0.7237(2) 0.45563(16) 0.0158(6) Uani 1 1 d . . . . .
C2 C 0.3938(3) 0.6292(2) 0.43917(17) 0.0214(7) Uani 1 1 d . . . . .
H2 H 0.429747 0.55842 0.448573 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2688(3) 0.6380(3) 0.40937(19) 0.0256(7) Uani 1 1 d . . . . .
H3 H 0.220236 0.573396 0.398215 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2145(3) 0.7406(3) 0.39583(19) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.128924 0.746508 0.375444 0.03 Uiso 1 1 calc R U . . .
C5 C 0.2861(3) 0.8351(3) 0.41226(18) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.249678 0.905776 0.403061 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4115(3) 0.8255(2) 0.44225(17) 0.0185(6) Uani 1 1 d . . . . .
H6 H 0.459382 0.890395 0.453807 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7089(3) 0.8243(3) 0.37471(16) 0.0208(7) Uani 1 1 d . . . . .
H7 H 0.654982 0.876597 0.402068 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8361(3) 0.8833(3) 0.3628(2) 0.0331(8) Uani 1 1 d . . . . .
H8A H 0.876271 0.905441 0.410098 0.05 Uiso 1 1 calc R U . . .
H8B H 0.819566 0.948674 0.33247 0.05 Uiso 1 1 calc R U . . .
H8C H 0.893839 0.833363 0.338297 0.05 Uiso 1 1 calc R U . . .
C9 C 0.6355(3) 0.8013(3) 0.30177(18) 0.0281(7) Uani 1 1 d . . . . .
H9A H 0.685924 0.751383 0.272622 0.042 Uiso 1 1 calc R U . . .
H9B H 0.621006 0.870674 0.275254 0.042 Uiso 1 1 calc R U . . .
H9C H 0.552474 0.767228 0.31073 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7931(3) 0.6306(3) 0.38823(18) 0.0231(7) Uani 1 1 d . . . . .
H10 H 0.837949 0.659514 0.345345 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6999(3) 0.5415(3) 0.3593(2) 0.0370(9) Uani 1 1 d . . . . .
H11A H 0.661907 0.5044 0.400329 0.056 Uiso 1 1 calc R U . . .
H11B H 0.746545 0.487719 0.330914 0.056 Uiso 1 1 calc R U . . .
H11C H 0.631615 0.575407 0.327944 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8955(3) 0.5802(3) 0.4396(2) 0.0302(8) Uani 1 1 d . . . . .
H12A H 0.955941 0.637564 0.456945 0.045 Uiso 1 1 calc R U . . .
H12B H 0.941866 0.523308 0.413784 0.045 Uiso 1 1 calc R U . . .
H12C H 0.854901 0.547218 0.481322 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3541(3) 0.8166(4) 0.6165(2) 0.0476(11) Uani 1 1 d . . . . .
H13A H 0.297968 0.812699 0.657592 0.071 Uiso 1 1 calc R U . . .
H13B H 0.334691 0.755094 0.58308 0.071 Uiso 1 1 calc R U . . .
H13C H 0.339592 0.886351 0.590494 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5500(4) 0.9188(3) 0.7220(2) 0.0345(8) Uani 1 1 d . . . . .
H14A H 0.551501 0.990804 0.697953 0.052 Uiso 1 1 calc R U . . .
H14B H 0.631723 0.90692 0.750027 0.052 Uiso 1 1 calc R U . . .
H14C H 0.47914 0.916661 0.755048 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5546(4) 0.6695(3) 0.6937(2) 0.0428(10) Uani 1 1 d . . . . .
H15A H 0.634949 0.670613 0.724119 0.064 Uiso 1 1 calc R U . . .
H15B H 0.560643 0.614181 0.655184 0.064 Uiso 1 1 calc R U . . .
H15C H 0.482884 0.651145 0.723987 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8831(3) 0.8981(3) 0.7026(2) 0.0350(9) Uani 1 1 d . . . . .
H16A H 0.975107 0.901824 0.716699 0.052 Uiso 1 1 calc R U . . .
H16B H 0.836871 0.865438 0.74236 0.052 Uiso 1 1 calc R U . . .
H16C H 0.850248 0.972563 0.692538 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8868(3) 0.6641(3) 0.6440(2) 0.0326(8) Uani 1 1 d . . . . .
H17A H 0.852763 0.616436 0.604357 0.049 Uiso 1 1 calc R U . . .
H17B H 0.84326 0.647312 0.688693 0.049 Uiso 1 1 calc R U . . .
H17C H 0.979384 0.651247 0.652214 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9810(3) 0.8539(3) 0.5540(2) 0.0350(8) Uani 1 1 d . . . . .
H18A H 1.067226 0.843395 0.577047 0.052 Uiso 1 1 calc R U . . .
H18B H 0.968679 0.931762 0.541291 0.052 Uiso 1 1 calc R U . . .
H18C H 0.971675 0.809076 0.509585 0.052 Uiso 1 1 calc R U . . .
N1 N 0.7290(2) 0.72590(19) 0.42142(14) 0.0179(5) Uani 1 1 d . . . . .
P1 P 0.66192(7) 0.84818(6) 0.56231(4) 0.01529(17) Uani 1 1 d . . . . .
P2 P 0.63502(6) 0.69810(6) 0.49282(4) 0.01454(17) Uani 1 1 d . . . . .
Si1 Si 0.52651(8) 0.80811(7) 0.65149(5) 0.0228(2) Uani 1 1 d . . . . .
Si2 Si 0.85811(7) 0.81131(7) 0.61852(5) 0.0196(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C6 1.386(4) . ?
C1 C2 1.406(4) . ?
C1 P2 1.860(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.95 . ?
C3 C4 1.385(4) . ?
C3 H3 0.95 . ?
C4 C5 1.392(4) . ?
C4 H4 0.95 . ?
C5 C6 1.393(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 N1 1.479(4) . ?
C7 C9 1.530(4) . ?
C7 C8 1.531(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 N1 1.483(4) . ?
C10 C12 1.513(4) . ?
C10 C11 1.529(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 Si1 1.876(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 Si1 1.873(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 Si1 1.869(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 Si2 1.874(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 Si2 1.868(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 Si2 1.863(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
N1 P2 1.711(2) . ?
P1 P2 2.2331(11) . ?
P1 Si1 2.2697(12) . ?
P1 Si2 2.2815(11) . ?

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
C6 C1 C2 117.9(3) . . ?
C6 C1 P2 126.4(2) . . ?
C2 C1 P2 115.7(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C9 114.1(3) . . ?
N1 C7 C8 111.3(2) . . ?
C9 C7 C8 110.8(3) . . ?
N1 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 112.2(3) . . ?
N1 C10 C11 113.8(2) . . ?
C12 C10 C11 110.0(3) . . ?
N1 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 N1 C10 116.5(2) . . ?
C7 N1 P2 122.29(18) . . ?
C10 N1 P2 116.70(19) . . ?
P2 P1 Si1 99.96(4) . . ?
P2 P1 Si2 100.33(4) . . ?
Si1 P1 Si2 101.99(5) . . ?
N1 P2 C1 104.39(13) . . ?
N1 P2 P1 102.52(9) . . ?
C1 P2 P1 99.15(9) . . ?
C15 Si1 C14 110.38(18) . . ?
C15 Si1 C13 108.4(2) . . ?
C14 Si1 C13 106.49(18) . . ?
C15 Si1 P1 113.74(13) . . ?
C14 Si1 P1 106.34(12) . . ?
C13 Si1 P1 111.20(13) . . ?
C18 Si2 C17 108.60(17) . . ?
C18 Si2 C16 107.30(17) . . ?
C17 Si2 C16 108.65(17) . . ?
C18 Si2 P1 106.66(12) . . ?
C17 Si2 P1 115.33(11) . . ?
C16 Si2 P1 110.00(11) . . ?

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
C6 C1 C2 C3 1.0(5) . . . . ?
P2 C1 C2 C3 -178.3(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
P2 C1 C6 C5 178.2(2) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C9 C7 N1 C10 55.0(3) . . . . ?
C8 C7 N1 C10 -71.3(3) . . . . ?
C9 C7 N1 P2 -100.2(3) . . . . ?
C8 C7 N1 P2 133.5(2) . . . . ?
C12 C10 N1 C7 135.6(3) . . . . ?
C11 C10 N1 C7 -98.6(3) . . . . ?
C12 C10 N1 P2 -67.7(3) . . . . ?
C11 C10 N1 P2 58.0(3) . . . . ?
C7 N1 P2 C1 44.8(2) . . . . ?
C10 N1 P2 C1 -110.3(2) . . . . ?
C7 N1 P2 P1 -58.2(2) . . . . ?
C10 N1 P2 P1 146.65(19) . . . . ?
C6 C1 P2 N1 -74.8(3) . . . . ?
C2 C1 P2 N1 104.5(2) . . . . ?
C6 C1 P2 P1 30.8(3) . . . . ?
C2 C1 P2 P1 -149.9(2) . . . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_za5_2025
_database_code_depnum_ccdc_archive 'CCDC 2432755'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_date             2025-03-12T14:28:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C29 H38 N P2, C12 H30 Li O6'
_chemical_formula_sum            'C41 H68 Li N O6 P2'
_chemical_formula_weight         739.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1097(6)
_cell_length_b                   11.8221(6)
_cell_length_c                   20.0269(10)
_cell_angle_alpha                102.679(4)
_cell_angle_beta                 94.734(4)
_cell_angle_gamma                92.838(4)
_cell_volume                     2551.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18569
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      29.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.983

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 299 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_number            22471
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             11106
_reflns_number_gt                6480
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area X-Red 2.3.1.0 (STOE, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+5.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11106
_refine_ls_number_parameters     515
_refine_ls_number_restraints     5
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.006 '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'

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 0.8623(3) 0.4261(3) 0.1970(2) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.8546(3) 0.5228(3) 0.16258(19) 0.0327(8) Uani 1 1 d . . . . .
C3 C 0.8702(3) 0.6412(3) 0.1979(2) 0.0389(9) Uani 1 1 d . . . . .
H3 H 0.889998 0.658804 0.246267 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8580(4) 0.7319(3) 0.1655(2) 0.0411(9) Uani 1 1 d . . . . .
H4 H 0.868095 0.809498 0.192012 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8312(4) 0.7120(4) 0.0950(2) 0.0419(10) Uani 1 1 d . . . . .
H5 H 0.82294 0.774612 0.072676 0.05 Uiso 1 1 calc R U . . .
C6 C 0.8168(3) 0.5968(4) 0.0579(2) 0.0403(9) Uani 1 1 d . . . . .
H6 H 0.798898 0.580685 0.009394 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8281(3) 0.5055(3) 0.0906(2) 0.0345(8) Uani 1 1 d . . . . .
H7 H 0.817714 0.4282 0.063621 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9068(3) 0.3164(3) 0.1632(2) 0.0374(9) Uani 1 1 d . . . . .
C9 C 0.9917(3) 0.3093(4) 0.1139(2) 0.0402(9) Uani 1 1 d . . . . .
H9 H 1.020211 0.378598 0.101959 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0352(4) 0.2040(4) 0.0821(2) 0.0465(10) Uani 1 1 d . . . . .
H10 H 1.092316 0.203285 0.049256 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9965(4) 0.1013(4) 0.0978(3) 0.0537(12) Uani 1 1 d . . . . .
H11 H 1.025307 0.029701 0.075475 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9153(4) 0.1044(4) 0.1464(2) 0.0496(11) Uani 1 1 d . . . . .
H12 H 0.88916 0.03432 0.1584 0.06 Uiso 1 1 calc R U . . .
C13 C 0.8710(4) 0.2091(4) 0.1784(2) 0.0429(10) Uani 1 1 d . . . . .
H13 H 0.814641 0.208275 0.211516 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5479(4) 0.3370(3) 0.2138(2) 0.0431(10) Uani 1 1 d . . . . .
C19 C 0.5852(4) 0.3107(3) 0.1474(2) 0.0388(9) Uani 1 1 d . . . . .
H19 H 0.668922 0.306252 0.141448 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5006(4) 0.2911(3) 0.0900(2) 0.0448(10) Uani 1 1 d . . . . .
H20 H 0.526965 0.273041 0.045212 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3780(4) 0.2977(4) 0.0981(3) 0.0549(12) Uani 1 1 d . . . . .
H21 H 0.320834 0.283353 0.058671 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3390(4) 0.3250(4) 0.1627(3) 0.0556(13) Uani 1 1 d . . . . .
H22 H 0.255158 0.329999 0.168238 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4233(4) 0.3451(3) 0.2193(3) 0.0523(12) Uani 1 1 d . . . . .
H23 H 0.395967 0.365332 0.263807 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5713(5) 0.5335(4) 0.3682(2) 0.0551(12) Uani 1 1 d . . . . .
H25 H 0.591079 0.558119 0.325484 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4419(5) 0.5648(4) 0.3795(3) 0.0635(14) Uani 1 1 d . . . . .
H26A H 0.387367 0.525031 0.33932 0.095 Uiso 1 1 calc R U . . .
H26B H 0.437405 0.649016 0.385894 0.095 Uiso 1 1 calc R U . . .
H26C H 0.417808 0.540447 0.420455 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6609(5) 0.6043(4) 0.4272(2) 0.0634(14) Uani 1 1 d . . . . .
H27A H 0.644338 0.583311 0.47041 0.095 Uiso 1 1 calc R U . . .
H27B H 0.651462 0.687415 0.431232 0.095 Uiso 1 1 calc R U . . .
H27C H 0.743878 0.587081 0.417412 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5636(7) 0.3502(5) 0.4125(3) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.529918 0.409304 0.448616 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4656(8) 0.2513(5) 0.3884(3) 0.117(3) Uani 1 1 d . . . . .
H29A H 0.388717 0.283064 0.377038 0.176 Uiso 1 1 calc R U . . .
H29B H 0.45645 0.209607 0.425149 0.176 Uiso 1 1 calc R U . . .
H29C H 0.488702 0.197561 0.347591 0.176 Uiso 1 1 calc R U . . .
C30 C 0.6789(8) 0.3142(6) 0.4463(3) 0.110(3) Uani 1 1 d . . . . .
H30A H 0.716239 0.257074 0.412428 0.165 Uiso 1 1 calc R U . . .
H30B H 0.659176 0.279594 0.484602 0.165 Uiso 1 1 calc R U . . .
H30C H 0.735498 0.382579 0.463552 0.165 Uiso 1 1 calc R U . . .
C35 C 0.7383(4) 0.1392(4) 0.9774(2) 0.0496(11) Uani 1 1 d . . . . .
H35A H 0.770262 0.182276 1.023557 0.074 Uiso 1 1 calc R U . . .
H35B H 0.788772 0.07463 0.96199 0.074 Uiso 1 1 calc R U . . .
H35C H 0.655068 0.108575 0.978664 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8601(3) 0.2581(4) 0.9252(2) 0.0448(10) Uani 1 1 d . . . . .
H36A H 0.906385 0.19432 0.901551 0.054 Uiso 1 1 calc R U . . .
H36B H 0.902115 0.290956 0.971466 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8510(4) 0.3504(4) 0.8847(2) 0.0431(10) Uani 1 1 d . . . . .
H37A H 0.807632 0.415648 0.909369 0.052 Uiso 1 1 calc R U . . .
H37B H 0.93296 0.380835 0.878415 0.052 Uiso 1 1 calc R U . . .
C38 C 0.7878(4) 0.3780(4) 0.7746(3) 0.0571(13) Uani 1 1 d . . . . .
H38A H 0.871017 0.409073 0.77395 0.086 Uiso 1 1 calc R U . . .
H38B H 0.7372 0.442092 0.790944 0.086 Uiso 1 1 calc R U . . .
H38C H 0.756009 0.336738 0.728074 0.086 Uiso 1 1 calc R U . . .
C39 C 0.5391(4) 0.4043(4) 0.9289(2) 0.0520(11) Uani 1 1 d . . . . .
H39A H 0.460708 0.416545 0.947461 0.078 Uiso 1 1 calc R U . . .
H39B H 0.572744 0.477312 0.920142 0.078 Uiso 1 1 calc R U . . .
H39C H 0.594786 0.378402 0.962145 0.078 Uiso 1 1 calc R U . . .
C40 C 0.4532(4) 0.3581(4) 0.8146(3) 0.0538(12) Uani 1 1 d . . . . .
H40A H 0.500276 0.419813 0.799581 0.065 Uiso 1 1 calc R U . . .
H40B H 0.378685 0.390431 0.832483 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4213(4) 0.2564(4) 0.7555(3) 0.0559(12) Uani 1 1 d . . . . .
H41A H 0.369482 0.197017 0.769624 0.067 Uiso 1 1 calc R U . . .
H41B H 0.376479 0.281491 0.717019 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5080(6) 0.1170(5) 0.6752(3) 0.0851(18) Uani 1 1 d . . . . .
H42A H 0.461586 0.144236 0.63868 0.128 Uiso 1 1 calc R U . . .
H42B H 0.461466 0.052495 0.686741 0.128 Uiso 1 1 calc R U . . .
H42C H 0.584988 0.090439 0.659204 0.128 Uiso 1 1 calc R U . . .
N1 N 0.5864(4) 0.4076(3) 0.35604(18) 0.0524(10) Uani 1 1 d . . . . .
P1 P 0.81403(12) 0.45536(10) 0.28074(6) 0.0472(3) Uani 1 1 d . . . . .
P2 P 0.65260(11) 0.33240(10) 0.28792(6) 0.0458(3) Uani 1 1 d . . . . .
O3 O 0.7393(2) 0.2153(2) 0.93082(15) 0.0439(7) Uani 1 1 d . . . . .
O4 O 0.7866(2) 0.2999(2) 0.81941(14) 0.0411(7) Uani 1 1 d . . . . .
O5 O 0.5234(2) 0.3187(2) 0.86673(16) 0.0439(7) Uani 1 1 d . . . . .
O6 O 0.5310(3) 0.2096(3) 0.73442(17) 0.0561(8) Uani 1 1 d . . . . .
Li1 Li 0.6391(6) 0.1925(6) 0.8294(4) 0.0423(16) Uani 1 1 d . . . . .
C14 C 0.9098(8) 0.3941(10) 0.3361(5) 0.049(2) Uani 0.626(8) 1 d D . P A 1
H14A H 0.877365 0.403823 0.381444 0.059 Uiso 0.626(8) 1 calc R U P A 1
H14B H 0.913048 0.309896 0.31657 0.059 Uiso 0.626(8) 1 calc R U P A 1
C15 C 1.0370(8) 0.4543(10) 0.3447(7) 0.084(4) Uani 0.626(8) 1 d D . P A 1
H15A H 1.033001 0.538078 0.365242 0.101 Uiso 0.626(8) 1 calc R U P A 1
H15B H 1.067104 0.447091 0.298902 0.101 Uiso 0.626(8) 1 calc R U P A 1
C16 C 1.1259(7) 0.4026(9) 0.3903(5) 0.080(3) Uani 0.626(8) 1 d D . P A 1
H16A H 1.204086 0.449647 0.398549 0.096 Uiso 0.626(8) 1 calc R U P A 1
H16B H 1.093763 0.406048 0.435329 0.096 Uiso 0.626(8) 1 calc R U P A 1
C17 C 1.1466(13) 0.2782(11) 0.3580(13) 0.273(16) Uani 0.626(8) 1 d D . P A 1
H17A H 1.094897 0.225894 0.376928 0.41 Uiso 0.626(8) 1 calc R U P A 1
H17B H 1.231727 0.264074 0.367864 0.41 Uiso 0.626(8) 1 calc R U P A 1
H17C H 1.126702 0.263783 0.308104 0.41 Uiso 0.626(8) 1 calc R U P A 1
O1 O 0.5328(7) 0.0568(7) 0.8456(5) 0.0463(17) Uani 0.80(2) 1 d . . P B 1
O2 O 0.7135(6) 0.0465(3) 0.7707(5) 0.0456(18) Uani 0.80(2) 1 d . . P B 1
C31 C 0.4197(12) 0.0610(10) 0.8798(7) 0.057(3) Uani 0.80(2) 1 d . . P B 1
H31A H 0.409555 0.141234 0.903673 0.086 Uiso 0.80(2) 1 calc R U P B 1
H31B H 0.423695 0.011474 0.913166 0.086 Uiso 0.80(2) 1 calc R U P B 1
H31C H 0.350752 0.033164 0.845308 0.086 Uiso 0.80(2) 1 calc R U P B 1
C32 C 0.5613(14) -0.0534(8) 0.8146(11) 0.066(3) Uani 0.80(2) 1 d . . P B 1
H32A H 0.507771 -0.082215 0.771475 0.079 Uiso 0.80(2) 1 calc R U P B 1
H32B H 0.548039 -0.10681 0.845434 0.079 Uiso 0.80(2) 1 calc R U P B 1
C33 C 0.6863(8) -0.0515(6) 0.7994(7) 0.049(2) Uani 0.80(2) 1 d . . P B 1
H33A H 0.740065 -0.04646 0.842065 0.059 Uiso 0.80(2) 1 calc R U P B 1
H33B H 0.700387 -0.124157 0.766392 0.059 Uiso 0.80(2) 1 calc R U P B 1
C34 C 0.8318(8) 0.0423(7) 0.7479(5) 0.049(2) Uani 0.80(2) 1 d . . P B 1
H34A H 0.832124 -0.021413 0.707262 0.074 Uiso 0.80(2) 1 calc R U P B 1
H34B H 0.889729 0.029279 0.784646 0.074 Uiso 0.80(2) 1 calc R U P B 1
H34C H 0.854964 0.116028 0.7361 0.074 Uiso 0.80(2) 1 calc R U P B 1
C14A C 0.9405(12) 0.3733(16) 0.3271(11) 0.043(5) Uiso 0.374(8) 1 d D . P A 2
H14C H 0.915686 0.367366 0.372599 0.051 Uiso 0.374(8) 1 calc R U P A 2
H14D H 0.942967 0.293294 0.299213 0.051 Uiso 0.374(8) 1 calc R U P A 2
C15A C 1.0679(13) 0.4334(10) 0.3370(8) 0.037(4) Uiso 0.374(8) 1 d D . P A 2
H15C H 1.096209 0.429404 0.290983 0.044 Uiso 0.374(8) 1 calc R U P A 2
H15D H 1.122247 0.388155 0.361115 0.044 Uiso 0.374(8) 1 calc R U P A 2
C16A C 1.0831(12) 0.5603(9) 0.3767(6) 0.056(4) Uiso 0.374(8) 1 d D . P A 2
H16C H 1.028058 0.606874 0.354058 0.067 Uiso 0.374(8) 1 calc R U P A 2
H16D H 1.167251 0.591384 0.375804 0.067 Uiso 0.374(8) 1 calc R U P A 2
C17A C 1.0550(15) 0.5718(14) 0.4517(8) 0.078(5) Uiso 0.374(8) 1 d . . P A 2
H17D H 0.972739 0.538668 0.452641 0.117 Uiso 0.374(8) 1 calc R U P A 2
H17E H 1.061401 0.65415 0.475276 0.117 Uiso 0.374(8) 1 calc R U P A 2
H17F H 1.113028 0.530084 0.475052 0.117 Uiso 0.374(8) 1 calc R U P A 2
O1A O 0.527(3) 0.064(3) 0.8635(13) 0.023(6) Uiso 0.20(2) 1 d . . P B 2
O2A O 0.747(2) 0.0522(17) 0.7984(13) 0.037(5) Uiso 0.20(2) 1 d . . P B 2
C31A C 0.414(7) 0.045(7) 0.864(4) 0.078(5) Uiso 0.20(2) 1 d . . P B 2
H31D H 0.377885 0.006011 0.818265 0.117 Uiso 0.20(2) 1 calc R U P B 2
H31E H 0.376907 0.119001 0.879183 0.117 Uiso 0.20(2) 1 calc R U P B 2
H31F H 0.398933 -0.004567 0.896618 0.117 Uiso 0.20(2) 1 calc R U P B 2
C32A C 0.566(8) -0.049(7) 0.834(5) 0.10(3) Uiso 0.20(2) 1 d . . P B 2
H32C H 0.494779 -0.098659 0.809147 0.116 Uiso 0.20(2) 1 calc R U P B 2
H32D H 0.596042 -0.084664 0.872104 0.116 Uiso 0.20(2) 1 calc R U P B 2
C33A C 0.682(6) -0.057(5) 0.776(3) 0.11(3) Uiso 0.20(2) 1 d . . P B 2
H33C H 0.734488 -0.121289 0.779315 0.128 Uiso 0.20(2) 1 calc R U P B 2
H33D H 0.646376 -0.068176 0.727656 0.128 Uiso 0.20(2) 1 calc R U P B 2
C34A C 0.819(6) 0.056(5) 0.732(3) 0.078(5) Uiso 0.20(2) 1 d . . P B 2
H34D H 0.812529 -0.021392 0.70127 0.117 Uiso 0.20(2) 1 calc R U P B 2
H34E H 0.903863 0.081088 0.746425 0.117 Uiso 0.20(2) 1 calc R U P B 2
H34F H 0.782262 0.111215 0.707309 0.117 Uiso 0.20(2) 1 calc R U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C8 1.456(6) . ?
C1 C2 1.461(5) . ?
C1 P1 1.770(4) . ?
C2 C7 1.414(5) . ?
C2 C3 1.418(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.95 . ?
C4 C5 1.383(6) . ?
C4 H4 0.95 . ?
C5 C6 1.396(6) . ?
C5 H5 0.95 . ?
C6 C7 1.386(5) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.413(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.396(6) . ?
C9 H9 0.95 . ?
C10 C11 1.377(6) . ?
C10 H10 0.95 . ?
C11 C12 1.377(6) . ?
C11 H11 0.95 . ?
C12 C13 1.397(6) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C18 C19 1.399(6) . ?
C18 C23 1.404(6) . ?
C18 P2 1.821(5) . ?
C19 C20 1.393(6) . ?
C19 H19 0.95 . ?
C20 C21 1.389(6) . ?
C20 H20 0.95 . ?
C21 C22 1.375(7) . ?
C21 H21 0.95 . ?
C22 C23 1.381(7) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C25 N1 1.475(6) . ?
C25 C26 1.524(7) . ?
C25 C27 1.542(7) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N1 1.474(6) . ?
C28 C30 1.522(10) . ?
C28 C29 1.525(9) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C35 O3 1.432(5) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O3 1.433(4) . ?
C36 C37 1.498(6) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 O4 1.428(5) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 O4 1.422(5) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O5 1.413(5) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 O5 1.425(5) . ?
C40 C41 1.495(7) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 O6 1.420(5) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 O6 1.423(6) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N1 P2 1.700(4) . ?
P1 C14 1.766(11) . ?
P1 C14A 2.023(19) . ?
P1 P2 2.2861(16) . ?
O3 Li1 2.189(8) . ?
O4 Li1 2.072(7) . ?
O5 Li1 2.073(7) . ?
O6 Li1 2.218(8) . ?
Li1 O1 2.044(10) . ?
Li1 O2 2.111(8) . ?
Li1 O2A 2.11(2) . ?
Li1 O1A 2.18(3) . ?
C14 C15 1.530(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.530(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.508(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
O1 C32 1.379(14) . ?
O1 C31 1.478(15) . ?
O2 C34 1.427(10) . ?
O2 C33 1.432(11) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.446(16) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C14A C15A 1.530(2) . ?
C14A H14C 0.99 . ?
C14A H14D 0.99 . ?
C15A C16A 1.530(2) . ?
C15A H15C 0.99 . ?
C15A H15D 0.99 . ?
C16A C17A 1.538(19) . ?
C16A H16C 0.99 . ?
C16A H16D 0.99 . ?
C17A H17D 0.98 . ?
C17A H17E 0.98 . ?
C17A H17F 0.98 . ?
O1A C31A 1.27(8) . ?
O1A C32A 1.45(9) . ?
O2A C33A 1.41(7) . ?
O2A C34A 1.61(6) . ?
C31A H31D 0.98 . ?
C31A H31E 0.98 . ?
C31A H31F 0.98 . ?
C32A C33A 1.79(10) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?

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
C8 C1 C2 121.0(3) . . ?
C8 C1 P1 124.5(3) . . ?
C2 C1 P1 114.5(3) . . ?
C7 C2 C3 114.2(3) . . ?
C7 C2 C1 122.3(3) . . ?
C3 C2 C1 123.5(4) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 122.6(4) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C9 C8 C13 114.8(4) . . ?
C9 C8 C1 122.5(4) . . ?
C13 C8 C1 122.7(4) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 122.4(4) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C19 C18 C23 117.0(4) . . ?
C19 C18 P2 120.5(3) . . ?
C23 C18 P2 121.4(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C18 122.7(4) . . ?
C22 C23 H23 118.7 . . ?
C18 C23 H23 118.7 . . ?
N1 C25 C26 113.5(4) . . ?
N1 C25 C27 112.4(4) . . ?
C26 C25 C27 110.7(4) . . ?
N1 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C27 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C30 112.8(5) . . ?
N1 C28 C29 110.4(5) . . ?
C30 C28 C29 113.6(6) . . ?
N1 C28 H28 106.5 . . ?
C30 C28 H28 106.5 . . ?
C29 C28 H28 106.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 107.5(3) . . ?
O3 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O3 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O4 C37 C36 108.1(3) . . ?
O4 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
O4 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 C41 107.9(3) . . ?
O5 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
O5 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O6 C41 C40 107.8(4) . . ?
O6 C41 H41A 110.2 . . ?
C40 C41 H41A 110.2 . . ?
O6 C41 H41B 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 N1 C25 117.1(4) . . ?
C28 N1 P2 118.4(3) . . ?
C25 N1 P2 123.4(3) . . ?
C14 P1 C1 110.3(4) . . ?
C1 P1 C14A 98.9(6) . . ?
C14 P1 P2 92.2(3) . . ?
C1 P1 P2 111.33(14) . . ?
C14A P1 P2 96.4(4) . . ?
N1 P2 C18 104.1(2) . . ?
N1 P2 P1 102.89(14) . . ?
C18 P2 P1 104.38(13) . . ?
C35 O3 C36 111.3(3) . . ?
C35 O3 Li1 128.6(3) . . ?
C36 O3 Li1 107.1(3) . . ?
C38 O4 C37 111.4(3) . . ?
C38 O4 Li1 125.5(3) . . ?
C37 O4 Li1 111.3(3) . . ?
C39 O5 C40 111.3(3) . . ?
C39 O5 Li1 128.3(3) . . ?
C40 O5 Li1 114.1(3) . . ?
C41 O6 C42 110.8(4) . . ?
C41 O6 Li1 106.3(3) . . ?
C42 O6 Li1 123.0(4) . . ?
O1 Li1 O4 163.3(4) . . ?
O1 Li1 O5 95.2(4) . . ?
O4 Li1 O5 98.9(3) . . ?
O1 Li1 O2 77.3(3) . . ?
O4 Li1 O2 91.2(3) . . ?
O5 Li1 O2 163.5(5) . . ?
O4 Li1 O2A 86.7(6) . . ?
O5 Li1 O2A 173.3(6) . . ?
O4 Li1 O1A 161.5(9) . . ?
O5 Li1 O1A 89.7(9) . . ?
O2A Li1 O1A 83.9(10) . . ?
O1 Li1 O3 91.5(4) . . ?
O4 Li1 O3 79.1(3) . . ?
O5 Li1 O3 91.7(3) . . ?
O2 Li1 O3 103.0(4) . . ?
O2A Li1 O3 85.8(8) . . ?
O1A Li1 O3 84.3(8) . . ?
O1 Li1 O6 95.6(4) . . ?
O4 Li1 O6 96.2(3) . . ?
O5 Li1 O6 77.6(3) . . ?
O2 Li1 O6 88.4(4) . . ?
O2A Li1 O6 105.5(8) . . ?
O1A Li1 O6 101.6(8) . . ?
O3 Li1 O6 167.6(4) . . ?
C15 C14 P1 109.5(6) . . ?
C15 C14 H14A 109.8 . . ?
P1 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
P1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 112.2(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.8(11) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 O1 C31 114.6(8) . . ?
C32 O1 Li1 116.7(7) . . ?
C31 O1 Li1 128.2(7) . . ?
C34 O2 C33 110.4(7) . . ?
C34 O2 Li1 126.6(5) . . ?
C33 O2 Li1 108.2(6) . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 110.0(8) . . ?
O1 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
O1 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
O2 C33 C32 109.5(9) . . ?
O2 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15A C14A P1 114.2(13) . . ?
C15A C14A H14C 108.7 . . ?
P1 C14A H14C 108.7 . . ?
C15A C14A H14D 108.7 . . ?
P1 C14A H14D 108.7 . . ?
H14C C14A H14D 107.6 . . ?
C14A C15A C16A 117.1(13) . . ?
C14A C15A H15C 108 . . ?
C16A C15A H15C 108 . . ?
C14A C15A H15D 108 . . ?
C16A C15A H15D 108 . . ?
H15C C15A H15D 107.3 . . ?
C15A C16A C17A 111.2(12) . . ?
C15A C16A H16C 109.4 . . ?
C17A C16A H16C 109.4 . . ?
C15A C16A H16D 109.4 . . ?
C17A C16A H16D 109.4 . . ?
H16C C16A H16D 108 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C31A O1A C32A 103(5) . . ?
C31A O1A Li1 134(4) . . ?
C32A O1A Li1 107(3) . . ?
C33A O2A C34A 100(4) . . ?
C33A O2A Li1 114(3) . . ?
C34A O2A Li1 115(3) . . ?
O1A C31A H31D 109.5 . . ?
O1A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O1A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O1A C32A C33A 118(5) . . ?
O1A C32A H32C 107.9 . . ?
C33A C32A H32C 107.9 . . ?
O1A C32A H32D 107.8 . . ?
C33A C32A H32D 107.8 . . ?
H32C C32A H32D 107.1 . . ?
O2A C33A C32A 103(5) . . ?
O2A C33A H33C 111.2 . . ?
C32A C33A H33C 111.2 . . ?
O2A C33A H33D 111.2 . . ?
C32A C33A H33D 111.1 . . ?
H33C C33A H33D 109.1 . . ?
O2A C34A H34D 109.4 . . ?
O2A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
O2A C34A H34F 109.4 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

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
C8 C1 C2 C7 33.1(5) . . . . ?
P1 C1 C2 C7 -147.0(3) . . . . ?
C8 C1 C2 C3 -148.3(4) . . . . ?
P1 C1 C2 C3 31.6(5) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C3 C2 C7 C6 -0.9(5) . . . . ?
C1 C2 C7 C6 177.8(4) . . . . ?
C2 C1 C8 C9 29.1(6) . . . . ?
P1 C1 C8 C9 -150.7(3) . . . . ?
C2 C1 C8 C13 -152.5(4) . . . . ?
P1 C1 C8 C13 27.6(5) . . . . ?
C13 C8 C9 C10 0.8(6) . . . . ?
C1 C8 C9 C10 179.3(4) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . . ?
C1 C8 C13 C12 -179.1(4) . . . . ?
C23 C18 C19 C20 -1.5(6) . . . . ?
P2 C18 C19 C20 166.9(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C18 -1.1(6) . . . . ?
C19 C18 C23 C22 2.0(6) . . . . ?
P2 C18 C23 C22 -166.4(3) . . . . ?
O3 C36 C37 O4 -58.1(4) . . . . ?
O5 C40 C41 O6 -56.5(5) . . . . ?
C30 C28 N1 C25 -109.0(5) . . . . ?
C29 C28 N1 C25 122.6(5) . . . . ?
C30 C28 N1 P2 59.8(6) . . . . ?
C29 C28 N1 P2 -68.5(6) . . . . ?
C26 C25 N1 C28 -63.7(6) . . . . ?
C27 C25 N1 C28 62.8(6) . . . . ?
C26 C25 N1 P2 128.1(4) . . . . ?
C27 C25 N1 P2 -105.4(4) . . . . ?
C8 C1 P1 C14 39.6(5) . . . . ?
C2 C1 P1 C14 -140.3(4) . . . . ?
C8 C1 P1 C14A 39.2(6) . . . . ?
C2 C1 P1 C14A -140.7(5) . . . . ?
C8 C1 P1 P2 -61.3(4) . . . . ?
C2 C1 P1 P2 118.8(3) . . . . ?
C28 N1 P2 C18 124.8(4) . . . . ?
C25 N1 P2 C18 -67.1(4) . . . . ?
C28 N1 P2 P1 -126.5(4) . . . . ?
C25 N1 P2 P1 41.6(4) . . . . ?
C19 C18 P2 N1 163.4(3) . . . . ?
C23 C18 P2 N1 -28.7(4) . . . . ?
C19 C18 P2 P1 55.8(3) . . . . ?
C23 C18 P2 P1 -136.2(3) . . . . ?
C37 C36 O3 C35 -171.3(3) . . . . ?
C37 C36 O3 Li1 43.7(4) . . . . ?
C36 C37 O4 C38 -172.4(3) . . . . ?
C36 C37 O4 Li1 42.4(4) . . . . ?
C41 C40 O5 C39 -169.6(4) . . . . ?
C41 C40 O5 Li1 35.9(5) . . . . ?
C40 C41 O6 C42 -176.1(4) . . . . ?
C40 C41 O6 Li1 48.0(4) . . . . ?
C1 P1 C14 C15 65.2(9) . . . . ?
P2 P1 C14 C15 178.9(8) . . . . ?
P1 C14 C15 C16 -178.1(9) . . . . ?
C14 C15 C16 C17 65.1(16) . . . . ?
C31 O1 C32 C33 -164.5(16) . . . . ?
Li1 O1 C32 C33 22.3(18) . . . . ?
C34 O2 C33 C32 -173.2(10) . . . . ?
Li1 O2 C33 C32 44.5(16) . . . . ?
O1 C32 C33 O2 -44.0(19) . . . . ?
P1 C14A C15A C16A 56.2(19) . . . . ?
C14A C15A C16A C17A 64.4(19) . . . . ?
C31A O1A C32A C33A 142(7) . . . . ?
Li1 O1A C32A C33A -4(8) . . . . ?
C34A O2A C33A C32A -163(5) . . . . ?
Li1 O2A C33A C32A -39(6) . . . . ?
O1A C32A C33A O2A 28(9) . . . . ?




# start Validation Reply Form
_vrf_PLAT220_za5_2025            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.4 Ratio 
RESPONSE: Alert relates to the built disorder model for the n-butyl group
;
# end Validation Reply Form
# END of CIF
