# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_HR_YS_153
_database_code_depnum_ccdc_archive 'CCDC 1896015'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;Universite de Rennes
France
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                            CHEMICAL_INFORMATION                            #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H56 Ca Li2 N4 Si8'
_chemical_formula_sum            'C16 H56 Ca Li2 N4 Si8'
_chemical_formula_weight         583.32
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_IT_number           60
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.8573(8)
_cell_length_b                   11.1476(5)
_cell_length_c                   17.9233(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3567.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1272
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.913

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0285
_diffrn_reflns_av_uneti/neti     0.0295
_diffrn_reflns_number            16794
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.132
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4084
_reflns_number_gt                3574
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+3.0650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4084
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.060

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#              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 0.0000 0.0000 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
Ca1 Ca 0.500000 0.64035(4) 0.250000 0.01378(10) Uani 1 2 d S T P . .
Si1 Si 0.36765(2) 0.62516(4) 0.37179(2) 0.01883(11) Uani 1 1 d . . . . .
H1 H 0.3752(10) 0.7137(18) 0.3123(11) 0.023 Uiso 1 1 d . U . . .
Si2 Si 0.46037(2) 0.39545(4) 0.38772(2) 0.01575(10) Uani 1 1 d . . . . .
H2 H 0.4695(10) 0.3840(17) 0.4683(11) 0.019 Uiso 1 1 d . U . . .
N1 N 0.44674(7) 0.54026(12) 0.36326(7) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.36513(12) 0.71765(19) 0.45933(11) 0.0351(4) Uani 1 1 d . . . . .
H2A H 0.356663 0.665133 0.502366 0.053 Uiso 1 1 calc R U . . .
H2B H 0.324444 0.776403 0.455972 0.053 Uiso 1 1 calc R U . . .
H2C H 0.412952 0.759663 0.465346 0.053 Uiso 1 1 calc R U . . .
C3 C 0.27540(9) 0.54826(19) 0.36197(11) 0.0316(4) Uani 1 1 d . . . . .
H3A H 0.276484 0.495631 0.318184 0.047 Uiso 1 1 calc R U . . .
H3B H 0.235827 0.608355 0.355815 0.047 Uiso 1 1 calc R U . . .
H3C H 0.265437 0.500398 0.406741 0.047 Uiso 1 1 calc R U . . .
C4 C 0.55081(10) 0.33666(18) 0.35051(10) 0.0281(4) Uani 1 1 d . . . . .
H4A H 0.547826 0.330539 0.296045 0.042 Uiso 1 1 calc R U . . .
H4B H 0.560612 0.257172 0.371727 0.042 Uiso 1 1 calc R U . . .
H4C H 0.591497 0.391393 0.364211 0.042 Uiso 1 1 calc R U . . .
C5 C 0.38458(10) 0.28695(17) 0.36397(10) 0.0287(4) Uani 1 1 d . . . . .
H5A H 0.339767 0.305496 0.393346 0.043 Uiso 1 1 calc R U . . .
H5B H 0.401347 0.205278 0.375377 0.043 Uiso 1 1 calc R U . . .
H5C H 0.372796 0.293058 0.310705 0.043 Uiso 1 1 calc R U . . .
Si11 Si 0.65959(2) 0.67256(4) 0.34394(2) 0.02111(11) Uani 1 1 d . . . . .
H11 H 0.6508(10) 0.5710(19) 0.2956(11) 0.025 Uiso 1 1 d . U . . .
Si12 Si 0.56282(3) 0.89066(5) 0.36403(3) 0.02985(13) Uani 1 1 d . . . . .
H12 H 0.4787(12) 0.934(2) 0.3565(12) 0.036 Uiso 1 1 d . U . . .
N11 N 0.57437(7) 0.74140(13) 0.34697(7) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.59859(18) 0.9380(2) 0.45759(14) 0.0598(7) Uani 1 1 d . . . . .
H12A H 0.569752 0.897656 0.496759 0.090 Uiso 1 1 calc R U . . .
H12B H 0.593221 1.025069 0.462911 0.090 Uiso 1 1 calc R U . . .
H12C H 0.651542 0.916076 0.462109 0.090 Uiso 1 1 calc R U . . .
C13 C 0.60461(16) 0.9925(2) 0.29261(15) 0.0535(6) Uani 1 1 d . . . . .
H13A H 0.659280 0.991800 0.297387 0.080 Uiso 1 1 calc R U . . .
H13B H 0.585991 1.074284 0.300324 0.080 Uiso 1 1 calc R U . . .
H13C H 0.590505 0.964961 0.242628 0.080 Uiso 1 1 calc R U . . .
C14 C 0.68804(11) 0.6057(2) 0.43574(11) 0.0383(5) Uani 1 1 d . . . . .
H14A H 0.694707 0.669799 0.472545 0.057 Uiso 1 1 calc R U . . .
H14B H 0.735243 0.561912 0.429666 0.057 Uiso 1 1 calc R U . . .
H14C H 0.649023 0.550383 0.452943 0.057 Uiso 1 1 calc R U . . .
C15 C 0.74096(11) 0.7634(2) 0.31082(12) 0.0383(5) Uani 1 1 d . . . . .
H15A H 0.728665 0.800427 0.262771 0.057 Uiso 1 1 calc R U . . .
H15B H 0.784737 0.711239 0.304893 0.057 Uiso 1 1 calc R U . . .
H15C H 0.752176 0.826179 0.347429 0.057 Uiso 1 1 calc R U . . .
Li1 Li 0.51789(16) 0.6444(3) 0.42163(15) 0.0225(6) 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
Ca1 N11 2.4603(13) 3_655 ?
Ca1 N11 2.4603(13) . ?
Ca1 N1 2.5040(13) . ?
Ca1 N1 2.5040(13) 3_655 ?
Ca1 Li1 3.093(3) . ?
Ca1 Li1 3.093(3) 3_655 ?
Ca1 Si1 3.2216(4) 3_655 ?
Ca1 Si1 3.2217(4) . ?
Ca1 Si11 3.3295(5) 3_655 ?
Ca1 Si11 3.3295(5) . ?
Ca1 Si12 3.6361(6) . ?
Ca1 Si12 3.6362(6) 3_655 ?
Ca1 H1 2.624(19) . ?
Si1 N1 1.7070(13) . ?
Si1 C3 1.8653(19) . ?
Si1 C2 1.8781(19) . ?
Si1 Li1 2.836(3) . ?
Si1 H1 1.46(2) . ?
Si2 N1 1.6904(14) . ?
Si2 C5 1.8643(18) . ?
Si2 C4 1.8662(18) . ?
Si2 Li1 3.021(3) . ?
Si2 H2 1.459(19) . ?
N1 Li1 2.014(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Si11 N11 1.7052(15) . ?
Si11 C15 1.868(2) . ?
Si11 C14 1.876(2) . ?
Si11 Li1 2.905(3) . ?
Si11 H11 1.43(2) . ?
Si12 N11 1.7042(15) . ?
Si12 C13 1.867(2) . ?
Si12 C12 1.870(2) . ?
Si12 Li1 3.041(3) . ?
Si12 H12 1.58(2) . ?
N11 Li1 1.994(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
N11 Ca1 N11 125.50(7) 3_655 . ?
N11 Ca1 N1 124.86(4) 3_655 . ?
N11 Ca1 N1 80.58(4) . . ?
N11 Ca1 N1 80.58(4) 3_655 3_655 ?
N11 Ca1 N1 124.87(4) . 3_655 ?
N1 Ca1 N1 127.08(6) . 3_655 ?
N11 Ca1 Li1 138.73(7) 3_655 . ?
N11 Ca1 Li1 40.09(6) . . ?
N1 Ca1 Li1 40.49(6) . . ?
N1 Ca1 Li1 140.67(6) 3_655 . ?
N11 Ca1 Li1 40.09(6) 3_655 3_655 ?
N11 Ca1 Li1 138.73(7) . 3_655 ?
N1 Ca1 Li1 140.67(6) . 3_655 ?
N1 Ca1 Li1 40.49(6) 3_655 3_655 ?
Li1 Ca1 Li1 178.32(11) . 3_655 ?
N11 Ca1 Si1 86.64(3) 3_655 3_655 ?
N11 Ca1 Si1 96.13(3) . 3_655 ?
N1 Ca1 Si1 143.56(3) . 3_655 ?
N1 Ca1 Si1 31.64(3) 3_655 3_655 ?
Li1 Ca1 Si1 126.79(5) . 3_655 ?
Li1 Ca1 Si1 53.32(5) 3_655 3_655 ?
N11 Ca1 Si1 96.13(3) 3_655 . ?
N11 Ca1 Si1 86.64(3) . . ?
N1 Ca1 Si1 31.64(3) . . ?
N1 Ca1 Si1 143.56(3) 3_655 . ?
Li1 Ca1 Si1 53.32(5) . . ?
Li1 Ca1 Si1 126.79(5) 3_655 . ?
Si1 Ca1 Si1 173.98(2) 3_655 . ?
N11 Ca1 Si11 29.70(3) 3_655 3_655 ?
N11 Ca1 Si11 140.34(4) . 3_655 ?
N1 Ca1 Si11 97.64(3) . 3_655 ?
N1 Ca1 Si11 87.89(3) 3_655 3_655 ?
Li1 Ca1 Si11 126.14(5) . 3_655 ?
Li1 Ca1 Si11 53.63(5) 3_655 3_655 ?
Si1 Ca1 Si11 106.912(11) 3_655 3_655 ?
Si1 Ca1 Si11 73.765(11) . 3_655 ?
N11 Ca1 Si11 140.34(4) 3_655 . ?
N11 Ca1 Si11 29.70(3) . . ?
N1 Ca1 Si11 87.89(3) . . ?
N1 Ca1 Si11 97.64(3) 3_655 . ?
Li1 Ca1 Si11 53.63(5) . . ?
Li1 Ca1 Si11 126.14(5) 3_655 . ?
Si1 Ca1 Si11 73.764(11) 3_655 . ?
Si1 Ca1 Si11 106.914(11) . . ?
Si11 Ca1 Si11 167.62(2) 3_655 . ?
N11 Ca1 Si12 102.25(4) 3_655 . ?
N11 Ca1 Si12 23.80(3) . . ?
N1 Ca1 Si12 90.20(3) . . ?
N1 Ca1 Si12 132.88(3) 3_655 . ?
Li1 Ca1 Si12 52.98(5) . . ?
Li1 Ca1 Si12 125.42(6) 3_655 . ?
Si1 Ca1 Si12 101.236(13) 3_655 . ?
Si1 Ca1 Si12 83.443(13) . . ?
Si11 Ca1 Si12 117.746(16) 3_655 . ?
Si11 Ca1 Si12 50.871(13) . . ?
N11 Ca1 Si12 23.80(3) 3_655 3_655 ?
N11 Ca1 Si12 102.25(4) . 3_655 ?
N1 Ca1 Si12 132.88(3) . 3_655 ?
N1 Ca1 Si12 90.20(3) 3_655 3_655 ?
Li1 Ca1 Si12 125.42(6) . 3_655 ?
Li1 Ca1 Si12 52.98(5) 3_655 3_655 ?
Si1 Ca1 Si12 83.442(13) 3_655 3_655 ?
Si1 Ca1 Si12 101.236(13) . 3_655 ?
Si11 Ca1 Si12 50.872(13) 3_655 3_655 ?
Si11 Ca1 Si12 117.745(16) . 3_655 ?
Si12 Ca1 Si12 79.76(2) . 3_655 ?
N11 Ca1 H1 72.5(4) 3_655 . ?
N11 Ca1 H1 90.9(4) . . ?
N1 Ca1 H1 58.1(4) . . ?
N1 Ca1 H1 143.8(4) 3_655 . ?
Li1 Ca1 H1 70.1(4) . . ?
Li1 Ca1 H1 109.3(4) 3_655 . ?
Si1 Ca1 H1 158.1(4) 3_655 . ?
Si1 Ca1 H1 26.5(4) . . ?
Si11 Ca1 H1 57.0(4) 3_655 . ?
Si11 Ca1 H1 118.6(4) . . ?
Si12 Ca1 H1 77.5(4) . . ?
Si12 Ca1 H1 74.8(4) 3_655 . ?
N1 Si1 C3 117.86(8) . . ?
N1 Si1 C2 113.52(8) . . ?
C3 Si1 C2 108.06(10) . . ?
N1 Si1 Li1 44.56(8) . . ?
C3 Si1 Li1 154.16(9) . . ?
C2 Si1 Li1 73.62(9) . . ?
N1 Si1 Ca1 50.32(4) . . ?
C3 Si1 Ca1 127.45(7) . . ?
C2 Si1 Ca1 123.70(7) . . ?
Li1 Si1 Ca1 61.02(6) . . ?
N1 Si1 H1 103.5(7) . . ?
C3 Si1 H1 108.9(7) . . ?
C2 Si1 H1 104.0(8) . . ?
Li1 Si1 H1 95.3(7) . . ?
Ca1 Si1 H1 53.3(7) . . ?
N1 Si2 C5 117.11(8) . . ?
N1 Si2 C4 111.55(8) . . ?
C5 Si2 C4 108.59(9) . . ?
N1 Si2 Li1 39.09(7) . . ?
C5 Si2 Li1 152.71(9) . . ?
C4 Si2 Li1 95.76(8) . . ?
N1 Si2 H2 110.9(7) . . ?
C5 Si2 H2 104.5(7) . . ?
C4 Si2 H2 103.1(7) . . ?
Li1 Si2 H2 81.0(7) . . ?
Si2 N1 Si1 128.72(8) . . ?
Si2 N1 Li1 108.96(11) . . ?
Si1 N1 Li1 98.96(11) . . ?
Si2 N1 Ca1 125.53(7) . . ?
Si1 N1 Ca1 98.04(6) . . ?
Li1 N1 Ca1 85.68(9) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N11 Si11 C15 117.41(9) . . ?
N11 Si11 C14 113.11(8) . . ?
C15 Si11 C14 106.46(10) . . ?
N11 Si11 Li1 41.93(8) . . ?
C15 Si11 Li1 152.67(9) . . ?
C14 Si11 Li1 76.86(9) . . ?
N11 Si11 Ca1 45.63(5) . . ?
C15 Si11 Ca1 124.30(7) . . ?
C14 Si11 Ca1 129.22(7) . . ?
Li1 Si11 Ca1 59.02(5) . . ?
N11 Si11 H11 106.0(8) . . ?
C15 Si11 H11 108.7(8) . . ?
C14 Si11 H11 104.2(8) . . ?
Li1 Si11 H11 96.2(8) . . ?
Ca1 Si11 H11 61.0(8) . . ?
N11 Si12 C13 114.99(9) . . ?
N11 Si12 C12 113.26(10) . . ?
C13 Si12 C12 107.85(13) . . ?
N11 Si12 Li1 37.95(7) . . ?
C13 Si12 Li1 152.56(10) . . ?
C12 Si12 Li1 92.32(10) . . ?
N11 Si12 Ca1 35.64(5) . . ?
C13 Si12 Ca1 101.81(8) . . ?
C12 Si12 Ca1 145.67(9) . . ?
Li1 Si12 Ca1 54.31(5) . . ?
N11 Si12 H12 113.5(9) . . ?
C13 Si12 H12 97.7(8) . . ?
C12 Si12 H12 108.3(8) . . ?
Li1 Si12 H12 93.2(9) . . ?
Ca1 Si12 H12 84.0(8) . . ?
Si12 N11 Si11 123.58(8) . . ?
Si12 N11 Li1 110.35(11) . . ?
Si11 N11 Li1 103.22(11) . . ?
Si12 N11 Ca1 120.56(7) . . ?
Si11 N11 Ca1 104.66(6) . . ?
Li1 N11 Ca1 87.29(9) . . ?
Si12 C12 H12A 109.5 . . ?
Si12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si12 C13 H13A 109.5 . . ?
Si12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si11 C14 H14A 109.5 . . ?
Si11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si11 C15 H15A 109.5 . . ?
Si11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N11 Li1 N1 106.44(13) . . ?
N11 Li1 Si1 107.95(12) . . ?
N1 Li1 Si1 36.48(6) . . ?
N11 Li1 Si11 34.85(6) . . ?
N1 Li1 Si11 111.27(12) . . ?
Si1 Li1 Si11 132.94(10) . . ?
N11 Li1 Si2 122.35(12) . . ?
N1 Li1 Si2 31.95(6) . . ?
Si1 Li1 Si2 62.97(6) . . ?
Si11 Li1 Si2 107.39(9) . . ?
N11 Li1 Si12 31.70(6) . . ?
N1 Li1 Si12 120.70(12) . . ?
Si1 Li1 Si12 102.18(9) . . ?
Si11 Li1 Si12 60.66(6) . . ?
Si2 Li1 Si12 148.30(10) . . ?
N11 Li1 Ca1 52.61(7) . . ?
N1 Li1 Ca1 53.83(7) . . ?
Si1 Li1 Ca1 65.66(6) . . ?
Si11 Li1 Ca1 67.35(6) . . ?
Si2 Li1 Ca1 75.60(6) . . ?
Si12 Li1 Ca1 72.71(6) . . ?

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
C5 Si2 N1 Si1 43.30(13) . . . . ?
C4 Si2 N1 Si1 169.26(9) . . . . ?
Li1 Si2 N1 Si1 -119.10(15) . . . . ?
C5 Si2 N1 Li1 162.40(11) . . . . ?
C4 Si2 N1 Li1 -71.64(12) . . . . ?
C5 Si2 N1 Ca1 -99.13(9) . . . . ?
C4 Si2 N1 Ca1 26.84(10) . . . . ?
Li1 Si2 N1 Ca1 98.47(12) . . . . ?
C3 Si1 N1 Si2 -32.85(13) . . . . ?
C2 Si1 N1 Si2 94.92(12) . . . . ?
Li1 Si1 N1 Si2 123.22(14) . . . . ?
Ca1 Si1 N1 Si2 -149.92(12) . . . . ?
C3 Si1 N1 Li1 -156.07(11) . . . . ?
C2 Si1 N1 Li1 -28.30(13) . . . . ?
Ca1 Si1 N1 Li1 86.86(10) . . . . ?
C3 Si1 N1 Ca1 117.07(8) . . . . ?
C2 Si1 N1 Ca1 -115.16(8) . . . . ?
Li1 Si1 N1 Ca1 -86.86(10) . . . . ?
C13 Si12 N11 Si11 63.37(14) . . . . ?
C12 Si12 N11 Si11 -61.28(14) . . . . ?
Li1 Si12 N11 Si11 -122.62(15) . . . . ?
Ca1 Si12 N11 Si11 138.15(14) . . . . ?
C13 Si12 N11 Li1 -174.02(14) . . . . ?
C12 Si12 N11 Li1 61.33(15) . . . . ?
Ca1 Si12 N11 Li1 -99.24(12) . . . . ?
C13 Si12 N11 Ca1 -74.78(13) . . . . ?
C12 Si12 N11 Ca1 160.57(11) . . . . ?
Li1 Si12 N11 Ca1 99.24(12) . . . . ?
C15 Si11 N11 Si12 -31.18(13) . . . . ?
C14 Si11 N11 Si12 93.46(12) . . . . ?
Li1 Si11 N11 Si12 125.78(14) . . . . ?
Ca1 Si11 N11 Si12 -143.57(12) . . . . ?
C15 Si11 N11 Li1 -156.97(12) . . . . ?
C14 Si11 N11 Li1 -32.32(14) . . . . ?
Ca1 Si11 N11 Li1 90.65(11) . . . . ?
C15 Si11 N11 Ca1 112.38(9) . . . . ?
C14 Si11 N11 Ca1 -122.97(9) . . . . ?
Li1 Si11 N11 Ca1 -90.65(11) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR HR_YS_153                                            #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_HRYS379B
_database_code_depnum_ccdc_archive 'CCDC 1896016'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;Universite de Rennes
France
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H84 Ba2 Li2 N6 Si12'
_chemical_formula_sum            'C24 H84 Ba2 Li2 N6 Si12'
_chemical_formula_weight         1082.61
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8123(18)
_cell_length_b                   11.6250(13)
_cell_length_c                   28.427(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.337(4)
_cell_angle_gamma                90
_cell_volume                     5521.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      31.05
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2224
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.844

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0322
_diffrn_reflns_av_uneti/neti     0.0282
_diffrn_reflns_number            62936
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             12579
_reflns_number_gt                11362
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+25.8274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12579
_refine_ls_number_parameters     463
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.133

#...............................................................................
# .RES SHELXL file: HRYS379b.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 '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'

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
Ba1 Ba 0.52001(2) 0.44294(2) 0.57599(2) 0.01763(6) Uani 1 1 d . . . . .
Li1 Li 0.5438(5) 0.3782(6) 0.6912(2) 0.0274(15) Uani 1 1 d . . . . .
N1 N 0.42031(18) 0.4060(3) 0.49294(11) 0.0188(6) Uani 1 1 d . . . . .
N2 N 0.54272(19) 0.5405(3) 0.66850(11) 0.0205(6) Uani 1 1 d . . . . .
N3 N 0.52645(19) 0.2574(3) 0.64095(11) 0.0207(6) Uani 1 1 d . . . . .
Si1 Si 0.44684(6) 0.28127(9) 0.46895(4) 0.0210(2) Uani 1 1 d D . . . .
Si2 Si 0.33246(6) 0.47407(9) 0.49563(4) 0.0198(2) Uani 1 1 d . . . . .
Si3 Si 0.47020(7) 0.61114(9) 0.69358(4) 0.0230(2) Uani 1 1 d . . . . .
Si4 Si 0.63845(7) 0.58590(10) 0.66722(4) 0.0270(2) Uani 1 1 d . . . . .
Si5 Si 0.43302(7) 0.20193(10) 0.63103(5) 0.0296(3) Uani 1 1 d . . . . .
Si6 Si 0.61138(7) 0.18560(10) 0.66020(4) 0.0276(2) Uani 1 1 d . . . . .
H1 H 0.492(3) 0.282(5) 0.4270(13) 0.050 Uiso 1 1 d D . . . .
H2 H 0.327(3) 0.571(5) 0.4606(19) 0.050 Uiso 1 1 d . . . . .
H3 H 0.491(3) 0.635(5) 0.7437(19) 0.050 Uiso 1 1 d . . . . .
H4 H 0.662(3) 0.547(5) 0.6211(19) 0.050 Uiso 1 1 d . . . . .
H5 H 0.390(3) 0.285(5) 0.5995(19) 0.050 Uiso 1 1 d . . . . .
H6 H 0.654(3) 0.252(5) 0.6995(19) 0.050 Uiso 1 1 d . . . . .
C1 C 0.5362(3) 0.2153(4) 0.50397(16) 0.030 Uani 1 1 d . . . . .
H1A H 0.580292 0.270784 0.507097 0.045 Uiso 1 1 calc R U . . .
H1B H 0.552432 0.146307 0.487675 0.045 Uiso 1 1 calc R U . . .
H1C H 0.522486 0.194202 0.535477 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3700(3) 0.1651(4) 0.45830(18) 0.0358(10) Uani 1 1 d . . . . .
H2A H 0.351918 0.141755 0.488502 0.054 Uiso 1 1 calc R U . . .
H2B H 0.393477 0.098746 0.443642 0.054 Uiso 1 1 calc R U . . .
H2C H 0.324301 0.193835 0.437180 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3288(3) 0.5436(4) 0.55495(16) 0.0331(10) Uani 1 1 d . . . . .
H3A H 0.327643 0.484017 0.579233 0.050 Uiso 1 1 calc R U . . .
H3B H 0.280632 0.591284 0.554222 0.050 Uiso 1 1 calc R U . . .
H3C H 0.376351 0.591925 0.562356 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2386(3) 0.3905(4) 0.4810(2) 0.0393(11) Uani 1 1 d . . . . .
H4A H 0.235861 0.362890 0.448266 0.059 Uiso 1 1 calc R U . . .
H4B H 0.192397 0.439986 0.484448 0.059 Uiso 1 1 calc R U . . .
H4C H 0.238081 0.324731 0.502485 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4400(4) 0.7539(4) 0.66870(19) 0.0475(14) Uani 1 1 d . . . . .
H5A H 0.485545 0.806926 0.673501 0.071 Uiso 1 1 calc R U . . .
H5B H 0.395667 0.784061 0.684684 0.071 Uiso 1 1 calc R U . . .
H5C H 0.422943 0.746354 0.634751 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3783(3) 0.5213(5) 0.69348(19) 0.0431(12) Uani 1 1 d . . . . .
H6A H 0.358842 0.499911 0.660888 0.065 Uiso 1 1 calc R U . . .
H6B H 0.336870 0.565146 0.707316 0.065 Uiso 1 1 calc R U . . .
H6C H 0.390901 0.451531 0.712202 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7121(3) 0.5223(5) 0.7139(2) 0.0476(13) Uani 1 1 d . . . . .
H7A H 0.698608 0.545641 0.745183 0.071 Uiso 1 1 calc R U . . .
H7B H 0.765996 0.549518 0.709610 0.071 Uiso 1 1 calc R U . . .
H7C H 0.710437 0.438188 0.711459 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6576(4) 0.7437(5) 0.6699(2) 0.0483(13) Uani 1 1 d . . . . .
H8A H 0.622046 0.782358 0.645182 0.072 Uiso 1 1 calc R U . . .
H8B H 0.713441 0.758678 0.664910 0.072 Uiso 1 1 calc R U . . .
H8C H 0.647466 0.773072 0.700985 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3803(4) 0.1840(5) 0.6855(2) 0.0570(16) Uani 1 1 d . . . . .
H9A H 0.404576 0.120159 0.704485 0.085 Uiso 1 1 calc R U . . .
H9B H 0.323604 0.167443 0.676178 0.085 Uiso 1 1 calc R U . . .
H9C H 0.385282 0.254980 0.704149 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4224(4) 0.0607(4) 0.5992(2) 0.0492(14) Uani 1 1 d . . . . .
H10A H 0.452770 0.062726 0.571727 0.074 Uiso 1 1 calc R U . . .
H10B H 0.365787 0.046468 0.588652 0.074 Uiso 1 1 calc R U . . .
H10C H 0.443089 -0.001050 0.620660 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5986(4) 0.0420(5) 0.6871(2) 0.0583(17) Uani 1 1 d . . . . .
H11A H 0.561623 0.048275 0.711370 0.087 Uiso 1 1 calc R U . . .
H11B H 0.650545 0.013971 0.701670 0.087 Uiso 1 1 calc R U . . .
H11C H 0.576794 -0.012089 0.662558 0.087 Uiso 1 1 calc R U . . .
C12 C 0.6825(3) 0.1715(6) 0.6147(2) 0.0589(17) Uani 1 1 d . . . . .
H12A H 0.658067 0.124557 0.588354 0.088 Uiso 1 1 calc R U . . .
H12B H 0.731820 0.134550 0.628849 0.088 Uiso 1 1 calc R U . . .
H12C H 0.694963 0.247995 0.603042 0.088 Uiso 1 1 calc R U . . .
Ba2 Ba 0.49247(2) 0.53451(2) 0.92127(2) 0.01742(6) Uani 1 1 d . . . . .
Li2 Li 0.4545(4) 0.5862(6) 0.8052(2) 0.0256(14) Uani 1 1 d . . . . .
N21 N 0.42714(18) 0.4009(3) 0.98957(11) 0.0189(6) Uani 1 1 d . . . . .
N22 N 0.47396(19) 0.7121(3) 0.85300(11) 0.0196(6) Uani 1 1 d . . . . .
N23 N 0.46042(19) 0.4231(3) 0.82929(11) 0.0197(6) Uani 1 1 d . . . . .
Si21 Si 0.33653(6) 0.45661(10) 0.99566(4) 0.0212(2) Uani 1 1 d D . . . .
Si22 Si 0.46590(7) 0.26803(9) 0.98670(4) 0.0244(2) Uani 1 1 d . . . . .
Si23 Si 0.56520(7) 0.77358(10) 0.86520(4) 0.0267(2) Uani 1 1 d . . . . .
Si24 Si 0.39244(7) 0.78739(10) 0.82968(5) 0.0296(3) Uani 1 1 d . . . . .
Si25 Si 0.36997(7) 0.36691(10) 0.83762(4) 0.0251(2) Uani 1 1 d . . . . .
Si26 Si 0.54021(7) 0.36431(9) 0.80743(4) 0.0220(2) Uani 1 1 d . . . . .
H21 H 0.332(3) 0.513(4) 1.0431(11) 0.050 Uiso 1 1 d D . . . .
H22 H 0.528(3) 0.236(5) 1.0296(19) 0.050 Uiso 1 1 d . . . . .
H23 H 0.608(3) 0.695(5) 0.9003(19) 0.050 Uiso 1 1 d . . . . .
H24 H 0.341(3) 0.711(5) 0.7975(19) 0.050 Uiso 1 1 d . . . . .
H25 H 0.355(3) 0.398(5) 0.8871(19) 0.050 Uiso 1 1 d . . . . .
H26 H 0.539(3) 0.396(5) 0.7601(19) 0.050 Uiso 1 1 d . . . . .
C21 C 0.3132(3) 0.5859(4) 0.95763(17) 0.036 Uani 1 1 d . . . . .
H21A H 0.357763 0.640548 0.962394 0.054 Uiso 1 1 calc R U . . .
H21B H 0.264329 0.622486 0.966212 0.054 Uiso 1 1 calc R U . . .
H21C H 0.305334 0.562502 0.924318 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2477(3) 0.3605(4) 0.9868(2) 0.0407(11) Uani 1 1 d . . . . .
H22A H 0.243690 0.327534 0.954876 0.061 Uiso 1 1 calc R U . . .
H22B H 0.199288 0.404909 0.990537 0.061 Uiso 1 1 calc R U . . .
H22C H 0.253422 0.298451 1.010238 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5389(3) 0.2540(4) 0.94234(16) 0.0324(9) Uani 1 1 d . . . . .
H23A H 0.511936 0.269983 0.910664 0.049 Uiso 1 1 calc R U . . .
H23B H 0.560509 0.175668 0.943270 0.049 Uiso 1 1 calc R U . . .
H23C H 0.582654 0.309040 0.949722 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3946(3) 0.1453(4) 0.97677(19) 0.0399(11) Uani 1 1 d . . . . .
H24A H 0.358363 0.145093 1.001503 0.060 Uiso 1 1 calc R U . . .
H24B H 0.424572 0.072836 0.977869 0.060 Uiso 1 1 calc R U . . .
H24C H 0.363449 0.153403 0.945721 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5681(4) 0.9190(4) 0.89319(18) 0.0502(15) Uani 1 1 d . . . . .
H25A H 0.549364 0.976687 0.869346 0.075 Uiso 1 1 calc R U . . .
H25B H 0.623122 0.937035 0.906202 0.075 Uiso 1 1 calc R U . . .
H25C H 0.533379 0.919777 0.918694 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6257(3) 0.7830(5) 0.8138(2) 0.0491(14) Uani 1 1 d . . . . .
H26A H 0.625774 0.708054 0.798019 0.074 Uiso 1 1 calc R U . . .
H26B H 0.680777 0.804957 0.825138 0.074 Uiso 1 1 calc R U . . .
H26C H 0.602215 0.840898 0.791362 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3272(4) 0.8436(6) 0.8733(2) 0.0611(17) Uani 1 1 d . . . . .
H27A H 0.306862 0.779267 0.890711 0.092 Uiso 1 1 calc R U . . .
H27B H 0.282206 0.885839 0.856546 0.092 Uiso 1 1 calc R U . . .
H27C H 0.358296 0.895342 0.895479 0.092 Uiso 1 1 calc R U . . .
C28 C 0.4126(3) 0.9090(4) 0.78944(19) 0.0462(13) Uani 1 1 d . . . . .
H28A H 0.443244 0.968908 0.807678 0.069 Uiso 1 1 calc R U . . .
H28B H 0.361696 0.941135 0.775105 0.069 Uiso 1 1 calc R U . . .
H28C H 0.443333 0.880629 0.764488 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2835(3) 0.4272(6) 0.7992(2) 0.0561(15) Uani 1 1 d . . . . .
H29A H 0.288434 0.511108 0.797975 0.084 Uiso 1 1 calc R U . . .
H29B H 0.233743 0.406778 0.812167 0.084 Uiso 1 1 calc R U . . .
H29C H 0.282748 0.395509 0.767218 0.084 Uiso 1 1 calc R U . . .
C30 C 0.3575(3) 0.2084(5) 0.8350(2) 0.0493(13) Uani 1 1 d . . . . .
H30A H 0.358732 0.182143 0.802310 0.074 Uiso 1 1 calc R U . . .
H30B H 0.306048 0.187505 0.845832 0.074 Uiso 1 1 calc R U . . .
H30C H 0.401023 0.171796 0.855403 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6347(3) 0.4304(5) 0.8357(2) 0.0487(14) Uani 1 1 d . . . . .
H31A H 0.630919 0.514389 0.833248 0.073 Uiso 1 1 calc R U . . .
H31B H 0.679879 0.403409 0.819672 0.073 Uiso 1 1 calc R U . . .
H31C H 0.643022 0.408274 0.869188 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5552(4) 0.2056(4) 0.8092(2) 0.0487(14) Uani 1 1 d . . . . .
H32A H 0.562205 0.179590 0.842223 0.073 Uiso 1 1 calc R U . . .
H32B H 0.602911 0.185948 0.793989 0.073 Uiso 1 1 calc R U . . .
H32C H 0.508311 0.167658 0.792425 0.073 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Ba1 N1 2.774(3) . ?
Ba1 N3 2.834(3) . ?
Ba1 N2 2.850(3) . ?
Ba1 N1 2.892(3) 3_666 ?
Ba1 Li1 3.340(7) . ?
Ba1 Si4 3.5089(12) . ?
Ba1 Si2 3.5132(11) 3_666 ?
Ba1 Si1 3.5184(11) 3_666 ?
Ba1 Si5 3.5974(12) . ?
Ba1 Si1 3.6715(11) . ?
Ba1 Si2 3.7017(11) . ?
Ba1 Ba1 4.4988(6) 3_666 ?
Ba1 H4 2.85(6) . ?
Ba1 H5 2.99(6) . ?
Li1 N2 1.993(8) . ?
Li1 N3 2.001(8) . ?
Li1 Si6 2.701(7) . ?
Li1 Si3 2.982(7) . ?
Li1 Si4 3.011(7) . ?
Li1 Si5 3.144(7) . ?
Li1 H26 1.98(5) . ?
N1 Si1 1.684(3) . ?
N1 Si2 1.685(3) . ?
N2 Si3 1.692(3) . ?
N2 Si4 1.698(3) . ?
N3 Si6 1.692(3) . ?
N3 Si5 1.692(3) . ?
Si1 C2 1.871(4) . ?
Si1 C1 1.872(4) . ?
Si1 H1 1.484(19) . ?
Si2 C4 1.861(5) . ?
Si2 C3 1.877(5) . ?
Si2 H2 1.50(6) . ?
Si3 C5 1.853(5) . ?
Si3 C6 1.865(5) . ?
Si3 H3 1.46(5) . ?
Si4 C8 1.863(5) . ?
Si4 C7 1.865(5) . ?
Si4 H4 1.48(5) . ?
Si5 C10 1.874(5) . ?
Si5 C9 1.878(5) . ?
Si5 H5 1.45(6) . ?
Si6 C11 1.859(5) . ?
Si6 C12 1.862(6) . ?
Si6 H6 1.48(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Ba2 N21 2.803(3) . ?
Ba2 N22 2.827(3) . ?
Ba2 N21 2.839(3) 3_667 ?
Ba2 N23 2.914(3) . ?
Ba2 Li2 3.344(7) . ?
Ba2 Si23 3.4913(11) . ?
Ba2 Si22 3.4928(12) 3_667 ?
Ba2 Si21 3.5148(11) 3_667 ?
Ba2 Si25 3.5512(12) . ?
Ba2 Si21 3.6591(11) . ?
Ba2 Si22 3.6659(12) . ?
Ba2 Ba2 4.5272(7) 3_667 ?
Ba2 H23 2.80(6) . ?
Ba2 H25 2.89(6) . ?
Li2 N22 1.999(8) . ?
Li2 N23 2.014(7) . ?
Li2 Si24 2.684(7) . ?
Li2 Si26 2.952(7) . ?
Li2 Si25 3.107(7) . ?
Li2 H3 2.00(5) . ?
N21 Si21 1.682(3) . ?
N21 Si22 1.682(3) . ?
N22 Si23 1.693(3) . ?
N22 Si24 1.698(3) . ?
N23 Si26 1.684(3) . ?
N23 Si25 1.695(3) . ?
Si21 C22 1.859(5) . ?
Si21 C21 1.868(5) . ?
Si21 H21 1.509(19) . ?
Si22 C23 1.861(4) . ?
Si22 C24 1.865(4) . ?
Si22 H22 1.56(5) . ?
Si23 C25 1.867(5) . ?
Si23 C26 1.873(5) . ?
Si23 H23 1.48(6) . ?
Si24 C27 1.861(6) . ?
Si24 C28 1.873(5) . ?
Si24 H24 1.49(6) . ?
Si25 C30 1.855(5) . ?
Si25 C29 1.856(6) . ?
Si25 H25 1.50(5) . ?
Si26 C32 1.862(5) . ?
Si26 C31 1.866(5) . ?
Si26 H26 1.39(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
N1 Ba1 N3 114.39(9) . . ?
N1 Ba1 N2 148.60(9) . . ?
N3 Ba1 N2 73.15(9) . . ?
N1 Ba1 N1 74.89(10) . 3_666 ?
N3 Ba1 N1 155.86(9) . 3_666 ?
N2 Ba1 N1 111.25(9) . 3_666 ?
N1 Ba1 Li1 142.67(15) . . ?
N3 Ba1 Li1 36.67(14) . . ?
N2 Ba1 Li1 36.49(14) . . ?
N1 Ba1 Li1 142.01(14) 3_666 . ?
N1 Ba1 Si4 160.50(7) . . ?
N3 Ba1 Si4 84.33(7) . . ?
N2 Ba1 Si4 28.65(7) . . ?
N1 Ba1 Si4 90.13(7) 3_666 . ?
Li1 Ba1 Si4 52.09(13) . . ?
N1 Ba1 Si2 87.03(7) . 3_666 ?
N3 Ba1 Si2 127.45(7) . 3_666 ?
N2 Ba1 Si2 113.21(7) . 3_666 ?
N1 Ba1 Si2 28.44(6) 3_666 3_666 ?
Li1 Ba1 Si2 127.89(13) . 3_666 ?
Si4 Ba1 Si2 85.35(3) . 3_666 ?
N1 Ba1 Si1 86.38(7) . 3_666 ?
N3 Ba1 Si1 159.08(7) . 3_666 ?
N2 Ba1 Si1 87.83(7) . 3_666 ?
N1 Ba1 Si1 28.36(6) 3_666 3_666 ?
Li1 Ba1 Si1 123.69(12) . 3_666 ?
Si4 Ba1 Si1 74.76(3) . 3_666 ?
Si2 Ba1 Si1 52.34(2) 3_666 3_666 ?
N1 Ba1 Si5 90.76(7) . . ?
N3 Ba1 Si5 27.36(7) . . ?
N2 Ba1 Si5 85.87(7) . . ?
N1 Ba1 Si5 162.87(7) 3_666 . ?
Li1 Ba1 Si5 53.75(13) . . ?
Si4 Ba1 Si5 105.80(3) . . ?
Si2 Ba1 Si5 144.37(3) 3_666 . ?
Si1 Ba1 Si5 162.92(3) 3_666 . ?
N1 Ba1 Si1 25.79(7) . . ?
N3 Ba1 Si1 97.79(7) . . ?
N2 Ba1 Si1 165.19(7) . . ?
N1 Ba1 Si1 81.88(6) 3_666 . ?
Li1 Ba1 Si1 133.63(13) . . ?
Si4 Ba1 Si1 165.00(3) . . ?
Si2 Ba1 Si1 81.58(3) 3_666 . ?
Si1 Ba1 Si1 102.56(2) 3_666 . ?
Si5 Ba1 Si1 81.18(3) . . ?
N1 Ba1 Si2 25.35(6) . . ?
N3 Ba1 Si2 116.44(7) . . ?
N2 Ba1 Si2 123.28(7) . . ?
N1 Ba1 Si2 81.84(6) 3_666 . ?
Li1 Ba1 Si2 128.95(13) . . ?
Si4 Ba1 Si2 141.73(3) . . ?
Si2 Ba1 Si2 102.90(2) 3_666 . ?
Si1 Ba1 Si2 81.09(2) 3_666 . ?
Si5 Ba1 Si2 89.14(3) . . ?
Si1 Ba1 Si2 49.74(2) . . ?
N1 Ba1 Ba1 38.36(6) . 3_666 ?
N3 Ba1 Ba1 147.27(6) . 3_666 ?
N2 Ba1 Ba1 139.40(6) . 3_666 ?
N1 Ba1 Ba1 36.53(6) 3_666 3_666 ?
Li1 Ba1 Ba1 175.47(12) . 3_666 ?
Si4 Ba1 Ba1 125.64(2) . 3_666 ?
Si2 Ba1 Ba1 53.328(18) 3_666 3_666 ?
Si1 Ba1 Ba1 52.803(18) 3_666 3_666 ?
Si5 Ba1 Ba1 128.50(2) . 3_666 ?
Si1 Ba1 Ba1 49.760(18) . 3_666 ?
Si2 Ba1 Ba1 49.572(17) . 3_666 ?
N1 Ba1 H4 147.8(11) . . ?
N3 Ba1 H4 93.4(11) . . ?
N2 Ba1 H4 52.9(11) . . ?
N1 Ba1 H4 73.3(11) 3_666 . ?
Li1 Ba1 H4 69.5(11) . . ?
Si4 Ba1 H4 24.2(11) . . ?
Si2 Ba1 H4 62.3(11) 3_666 . ?
Si1 Ba1 H4 67.6(11) 3_666 . ?
Si5 Ba1 H4 119.6(11) . . ?
Si1 Ba1 H4 141.0(11) . . ?
Si2 Ba1 H4 148.3(11) . . ?
Ba1 Ba1 H4 109.7(11) 3_666 . ?
N1 Ba1 H5 73.0(10) . . ?
N3 Ba1 H5 50.4(11) . . ?
N2 Ba1 H5 93.7(10) . . ?
N1 Ba1 H5 147.4(10) 3_666 . ?
Li1 Ba1 H5 69.7(10) . . ?
Si4 Ba1 H5 119.7(10) . . ?
Si2 Ba1 H5 151.6(10) 3_666 . ?
Si1 Ba1 H5 142.2(11) 3_666 . ?
Si5 Ba1 H5 23.2(11) . . ?
Si1 Ba1 H5 71.6(10) . . ?
Si2 Ba1 H5 66.6(10) . . ?
Ba1 Ba1 H5 111.1(10) 3_666 . ?
H4 Ba1 H5 139.2(15) . . ?
N2 Li1 N3 116.0(3) . . ?
N2 Li1 Si6 131.9(3) . . ?
N3 Li1 Si6 38.68(16) . . ?
N2 Li1 Si3 32.71(15) . . ?
N3 Li1 Si3 128.7(3) . . ?
Si6 Li1 Si3 161.9(3) . . ?
N2 Li1 Si4 32.21(15) . . ?
N3 Li1 Si4 116.1(3) . . ?
Si6 Li1 Si4 109.8(2) . . ?
Si3 Li1 Si4 60.51(14) . . ?
N2 Li1 Si5 117.2(3) . . ?
N3 Li1 Si5 28.80(15) . . ?
Si6 Li1 Si5 61.84(15) . . ?
Si3 Li1 Si5 112.4(2) . . ?
Si4 Li1 Si5 134.1(2) . . ?
N2 Li1 Ba1 58.26(18) . . ?
N3 Li1 Ba1 57.76(18) . . ?
Si6 Li1 Ba1 82.91(17) . . ?
Si3 Li1 Ba1 79.20(16) . . ?
Si4 Li1 Ba1 66.84(14) . . ?
Si5 Li1 Ba1 67.31(13) . . ?
N2 Li1 H26 102.7(17) . . ?
N3 Li1 H26 139.6(17) . . ?
Si6 Li1 H26 118.4(17) . . ?
Si3 Li1 H26 79.5(16) . . ?
Si4 Li1 H26 102.7(17) . . ?
Si5 Li1 H26 121.2(17) . . ?
Ba1 Li1 H26 158.7(17) . . ?
Si1 N1 Si2 134.1(2) . . ?
Si1 N1 Ba1 108.41(14) . . ?
Si2 N1 Ba1 109.83(14) . . ?
Si1 N1 Ba1 96.96(13) . 3_666 ?
Si2 N1 Ba1 96.73(13) . 3_666 ?
Ba1 N1 Ba1 105.11(10) . 3_666 ?
Si3 N2 Si4 125.9(2) . . ?
Si3 N2 Li1 107.7(3) . . ?
Si4 N2 Li1 109.0(3) . . ?
Si3 N2 Ba1 123.54(16) . . ?
Si4 N2 Ba1 97.74(13) . . ?
Li1 N2 Ba1 85.3(2) . . ?
Si6 N3 Si5 126.93(19) . . ?
Si6 N3 Li1 93.7(3) . . ?
Si5 N3 Li1 116.5(3) . . ?
Si6 N3 Ba1 123.80(16) . . ?
Si5 N3 Ba1 102.32(14) . . ?
Li1 N3 Ba1 85.6(2) . . ?
N1 Si1 C2 118.59(19) . . ?
N1 Si1 C1 111.73(18) . . ?
C2 Si1 C1 106.8(2) . . ?
N1 Si1 Ba1 54.68(11) . 3_666 ?
C2 Si1 Ba1 137.18(16) . 3_666 ?
C1 Si1 Ba1 114.62(14) . 3_666 ?
N1 Si1 Ba1 45.79(11) . . ?
C2 Si1 Ba1 131.76(16) . . ?
C1 Si1 Ba1 66.00(14) . . ?
Ba1 Si1 Ba1 77.44(2) 3_666 . ?
N1 Si1 H1 120(2) . . ?
C2 Si1 H1 106(2) . . ?
C1 Si1 H1 89(2) . . ?
Ba1 Si1 H1 66(2) 3_666 . ?
Ba1 Si1 H1 121(2) . . ?
N1 Si2 C4 118.10(19) . . ?
N1 Si2 C3 111.01(18) . . ?
C4 Si2 C3 108.4(2) . . ?
N1 Si2 Ba1 54.84(11) . 3_666 ?
C4 Si2 Ba1 130.48(18) . 3_666 ?
C3 Si2 Ba1 119.82(15) . 3_666 ?
N1 Si2 Ba1 44.82(11) . . ?
C4 Si2 Ba1 136.96(17) . . ?
C3 Si2 Ba1 66.27(14) . . ?
Ba1 Si2 Ba1 77.10(2) 3_666 . ?
N1 Si2 H2 108(2) . . ?
C4 Si2 H2 105(2) . . ?
C3 Si2 H2 105(2) . . ?
Ba1 Si2 H2 53(2) 3_666 . ?
Ba1 Si2 H2 118(2) . . ?
N2 Si3 C5 117.0(2) . . ?
N2 Si3 C6 111.3(2) . . ?
C5 Si3 C6 108.0(3) . . ?
N2 Si3 Li1 39.55(17) . . ?
C5 Si3 Li1 154.4(2) . . ?
C6 Si3 Li1 80.6(2) . . ?
N2 Si3 H3 114(2) . . ?
C5 Si3 H3 103(2) . . ?
C6 Si3 H3 103(2) . . ?
Li1 Si3 H3 98(2) . . ?
N2 Si4 C8 117.7(2) . . ?
N2 Si4 C7 114.7(2) . . ?
C8 Si4 C7 105.3(3) . . ?
N2 Si4 Li1 38.74(18) . . ?
C8 Si4 Li1 150.9(2) . . ?
C7 Si4 Li1 81.2(2) . . ?
N2 Si4 Ba1 53.61(11) . . ?
C8 Si4 Ba1 125.31(18) . . ?
C7 Si4 Ba1 128.03(18) . . ?
Li1 Si4 Ba1 61.07(13) . . ?
N2 Si4 H4 106(2) . . ?
C8 Si4 H4 106(2) . . ?
C7 Si4 H4 107(2) . . ?
Li1 Si4 H4 99(2) . . ?
Ba1 Si4 H4 52(2) . . ?
N3 Si5 C10 116.8(2) . . ?
N3 Si5 C9 114.7(2) . . ?
C10 Si5 C9 105.8(3) . . ?
N3 Si5 Li1 34.72(17) . . ?
C10 Si5 Li1 148.5(2) . . ?
C9 Si5 Li1 86.0(3) . . ?
N3 Si5 Ba1 50.32(11) . . ?
C10 Si5 Ba1 119.63(18) . . ?
C9 Si5 Ba1 134.1(2) . . ?
Li1 Si5 Ba1 58.95(12) . . ?
N3 Si5 H5 104(2) . . ?
C10 Si5 H5 106(2) . . ?
C9 Si5 H5 109(2) . . ?
Li1 Si5 H5 97(2) . . ?
Ba1 Si5 H5 54(2) . . ?
N3 Si6 C11 116.4(2) . . ?
N3 Si6 C12 113.7(2) . . ?
C11 Si6 C12 108.6(3) . . ?
N3 Si6 Li1 47.66(19) . . ?
C11 Si6 Li1 122.6(3) . . ?
C12 Si6 Li1 128.6(3) . . ?
N3 Si6 H6 108(2) . . ?
C11 Si6 H6 103(2) . . ?
C12 Si6 H6 106(2) . . ?
Li1 Si6 H6 60(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si5 C9 H9A 109.5 . . ?
Si5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N21 Ba2 N22 149.11(9) . . ?
N21 Ba2 N21 73.29(10) . 3_667 ?
N22 Ba2 N21 115.16(9) . 3_667 ?
N21 Ba2 N23 109.11(9) . . ?
N22 Ba2 N23 73.34(9) . . ?
N21 Ba2 N23 160.26(9) 3_667 . ?
N21 Ba2 Li2 137.38(14) . . ?
N22 Ba2 Li2 36.61(14) . . ?
N21 Ba2 Li2 148.59(14) 3_667 . ?
N23 Ba2 Li2 36.73(13) . . ?
N21 Ba2 Si23 160.20(7) . . ?
N22 Ba2 Si23 28.70(7) . . ?
N21 Ba2 Si23 92.34(7) 3_667 . ?
N23 Ba2 Si23 89.06(7) . . ?
Li2 Ba2 Si23 56.30(13) . . ?
N21 Ba2 Si22 84.64(7) . 3_667 ?
N22 Ba2 Si22 91.83(7) . 3_667 ?
N21 Ba2 Si22 28.49(7) 3_667 3_667 ?
N23 Ba2 Si22 165.02(6) . 3_667 ?
Li2 Ba2 Si22 128.43(12) . 3_667 ?
Si23 Ba2 Si22 76.56(3) . 3_667 ?
N21 Ba2 Si21 84.54(7) . 3_667 ?
N22 Ba2 Si21 117.36(7) . 3_667 ?
N21 Ba2 Si21 28.21(6) 3_667 3_667 ?
N23 Ba2 Si21 132.25(7) . 3_667 ?
Li2 Ba2 Si21 135.27(13) . 3_667 ?
Si23 Ba2 Si21 88.95(3) . 3_667 ?
Si22 Ba2 Si21 52.84(3) 3_667 3_667 ?
N21 Ba2 Si25 85.25(7) . . ?
N22 Ba2 Si25 85.95(7) . . ?
N21 Ba2 Si25 157.93(6) 3_667 . ?
N23 Ba2 Si25 28.27(6) . . ?
Li2 Ba2 Si25 53.46(13) . . ?
Si23 Ba2 Si25 109.73(3) . . ?
Si22 Ba2 Si25 156.29(3) 3_667 . ?
Si21 Ba2 Si25 146.82(3) 3_667 . ?
N21 Ba2 Si21 26.12(7) . . ?
N22 Ba2 Si21 123.08(7) . . ?
N21 Ba2 Si21 81.39(6) 3_667 . ?
N23 Ba2 Si21 109.59(7) . . ?
Li2 Ba2 Si21 122.92(13) . . ?
Si23 Ba2 Si21 140.37(3) . . ?
Si22 Ba2 Si21 80.03(3) 3_667 . ?
Si21 Ba2 Si21 101.77(2) 3_667 . ?
Si25 Ba2 Si21 81.47(3) . . ?
N21 Ba2 Si22 26.03(7) . . ?
N22 Ba2 Si22 162.76(7) . . ?
N21 Ba2 Si22 80.97(7) 3_667 . ?
N23 Ba2 Si22 93.38(6) . . ?
Li2 Ba2 Si22 129.16(12) . . ?
Si23 Ba2 Si22 166.58(3) . . ?
Si22 Ba2 Si22 101.59(2) 3_667 . ?
Si21 Ba2 Si22 79.65(3) 3_667 . ?
Si25 Ba2 Si22 77.41(3) . . ?
Si21 Ba2 Si22 50.39(3) . . ?
N21 Ba2 Ba2 36.91(6) . 3_667 ?
N22 Ba2 Ba2 142.94(6) . 3_667 ?
N21 Ba2 Ba2 36.38(6) 3_667 3_667 ?
N23 Ba2 Ba2 142.47(6) . 3_667 ?
Li2 Ba2 Ba2 172.24(12) . 3_667 ?
Si23 Ba2 Ba2 127.46(2) . 3_667 ?
Si22 Ba2 Ba2 52.49(2) 3_667 3_667 ?
Si21 Ba2 Ba2 52.304(18) 3_667 3_667 ?
Si25 Ba2 Ba2 122.00(2) . 3_667 ?
Si21 Ba2 Ba2 49.469(18) . 3_667 ?
Si22 Ba2 Ba2 49.096(19) . 3_667 ?
N21 Ba2 H23 148.1(11) . . ?
N22 Ba2 H23 52.8(11) . . ?
N21 Ba2 H23 75.0(11) 3_667 . ?
N23 Ba2 H23 99.7(11) . . ?
Li2 Ba2 H23 74.5(11) . . ?
Si23 Ba2 H23 24.2(11) . . ?
Si22 Ba2 H23 68.6(11) 3_667 . ?
Si21 Ba2 H23 65.7(11) 3_667 . ?
Si25 Ba2 H23 125.9(11) . . ?
Si21 Ba2 H23 147.7(11) . . ?
Si22 Ba2 H23 142.7(11) . . ?
Ba2 Ba2 H23 111.3(11) 3_667 . ?
N21 Ba2 H25 64.4(11) . . ?
N22 Ba2 H25 98.4(11) . . ?
N21 Ba2 H25 137.0(11) 3_667 . ?
N23 Ba2 H25 52.6(11) . . ?
Li2 Ba2 H25 73.0(11) . . ?
Si23 Ba2 H25 126.3(11) . . ?
Si22 Ba2 H25 134.4(11) 3_667 . ?
Si21 Ba2 H25 144.1(11) 3_667 . ?
Si25 Ba2 H25 24.3(11) . . ?
Si21 Ba2 H25 57.2(11) . . ?
Si22 Ba2 H25 64.5(11) . . ?
Ba2 Ba2 H25 101.0(11) 3_667 . ?
H23 Ba2 H25 147.5(15) . . ?
N22 Li2 N23 117.4(3) . . ?
N22 Li2 Si24 39.19(16) . . ?
N23 Li2 Si24 137.6(3) . . ?
N22 Li2 Si26 125.7(3) . . ?
N23 Li2 Si26 33.35(14) . . ?
Si24 Li2 Si26 163.5(3) . . ?
N22 Li2 Si25 116.5(3) . . ?
N23 Li2 Si25 30.04(15) . . ?
Si24 Li2 Si25 115.8(2) . . ?
Si26 Li2 Si25 61.00(14) . . ?
N22 Li2 Ba2 57.50(18) . . ?
N23 Li2 Ba2 59.96(18) . . ?
Si24 Li2 Ba2 86.48(18) . . ?
Si26 Li2 Ba2 77.45(15) . . ?
Si25 Li2 Ba2 66.69(13) . . ?
N22 Li2 H3 110.0(16) . . ?
N23 Li2 H3 123.9(16) . . ?
Si24 Li2 H3 98.2(16) . . ?
Si26 Li2 H3 94.2(16) . . ?
Si25 Li2 H3 133.5(16) . . ?
Ba2 Li2 H3 150.5(16) . . ?
Si21 N21 Si22 135.95(19) . . ?
Si21 N21 Ba2 106.65(15) . . ?
Si22 N21 Ba2 106.95(14) . . ?
Si21 N21 Ba2 98.84(13) . 3_667 ?
Si22 N21 Ba2 97.90(14) . 3_667 ?
Ba2 N21 Ba2 106.71(10) . 3_667 ?
Si23 N22 Si24 122.46(19) . . ?
Si23 N22 Li2 121.7(3) . . ?
Si24 N22 Li2 92.7(2) . . ?
Si23 N22 Ba2 97.99(14) . . ?
Si24 N22 Ba2 131.86(16) . . ?
Li2 N22 Ba2 85.9(2) . . ?
Si26 N23 Si25 131.2(2) . . ?
Si26 N23 Li2 105.6(3) . . ?
Si25 N23 Li2 113.5(3) . . ?
Si26 N23 Ba2 115.81(15) . . ?
Si25 N23 Ba2 97.23(13) . . ?
Li2 N23 Ba2 83.3(2) . . ?
N21 Si21 C22 118.5(2) . . ?
N21 Si21 C21 112.64(19) . . ?
C22 Si21 C21 106.9(2) . . ?
N21 Si21 Ba2 52.95(11) . 3_667 ?
C22 Si21 Ba2 133.93(18) . 3_667 ?
C21 Si21 Ba2 117.98(15) . 3_667 ?
N21 Si21 Ba2 47.22(11) . . ?
C22 Si21 Ba2 133.31(17) . . ?
C21 Si21 Ba2 65.43(15) . . ?
Ba2 Si21 Ba2 78.23(2) 3_667 . ?
N21 Si21 H21 113(2) . . ?
C22 Si21 H21 105(2) . . ?
C21 Si21 H21 98(2) . . ?
Ba2 Si21 H21 60(2) 3_667 . ?
Ba2 Si21 H21 121(2) . . ?
N21 Si22 C23 113.66(19) . . ?
N21 Si22 C24 117.7(2) . . ?
C23 Si22 C24 106.9(2) . . ?
N21 Si22 Ba2 53.61(11) . 3_667 ?
C23 Si22 Ba2 118.19(15) . 3_667 ?
C24 Si22 Ba2 133.51(17) . 3_667 ?
N21 Si22 Ba2 47.01(10) . . ?
C23 Si22 Ba2 66.66(15) . . ?
C24 Si22 Ba2 133.01(18) . . ?
Ba2 Si22 Ba2 78.41(2) 3_667 . ?
N21 Si22 H22 114(2) . . ?
C23 Si22 H22 94(2) . . ?
C24 Si22 H22 107(2) . . ?
Ba2 Si22 H22 61(2) 3_667 . ?
Ba2 Si22 H22 119(2) . . ?
N22 Si23 C25 116.7(2) . . ?
N22 Si23 C26 115.0(2) . . ?
C25 Si23 C26 106.8(3) . . ?
N22 Si23 Ba2 53.31(11) . . ?
C25 Si23 Ba2 121.37(18) . . ?
C26 Si23 Ba2 130.56(19) . . ?
N22 Si23 H23 104(2) . . ?
C25 Si23 H23 107(2) . . ?
C26 Si23 H23 107(2) . . ?
Ba2 Si23 H23 51(2) . . ?
N22 Si24 C27 115.5(2) . . ?
N22 Si24 C28 115.8(2) . . ?
C27 Si24 C28 107.5(3) . . ?
N22 Si24 Li2 48.07(18) . . ?
C27 Si24 Li2 138.8(3) . . ?
C28 Si24 Li2 113.5(2) . . ?
N22 Si24 H24 109(2) . . ?
C27 Si24 H24 106(2) . . ?
C28 Si24 H24 102(2) . . ?
Li2 Si24 H24 62(2) . . ?
N23 Si25 C30 118.5(2) . . ?
N23 Si25 C29 115.4(2) . . ?
C30 Si25 C29 105.9(3) . . ?
N23 Si25 Li2 36.47(17) . . ?
C30 Si25 Li2 148.9(2) . . ?
C29 Si25 Li2 82.5(2) . . ?
N23 Si25 Ba2 54.50(11) . . ?
C30 Si25 Ba2 128.8(2) . . ?
C29 Si25 Ba2 123.0(2) . . ?
Li2 Si25 Ba2 59.85(13) . . ?
N23 Si25 H25 107(2) . . ?
C30 Si25 H25 104(2) . . ?
C29 Si25 H25 105(2) . . ?
Li2 Si25 H25 102(2) . . ?
Ba2 Si25 H25 52(2) . . ?
N23 Si26 C32 120.2(2) . . ?
N23 Si26 C31 110.4(2) . . ?
C32 Si26 C31 106.9(3) . . ?
N23 Si26 Li2 41.08(17) . . ?
C32 Si26 Li2 158.5(2) . . ?
C31 Si26 Li2 92.3(2) . . ?
N23 Si26 H26 108(2) . . ?
C32 Si26 H26 106(2) . . ?
C31 Si26 H26 103(2) . . ?
Li2 Si26 H26 78(2) . . ?
Si21 C21 H21A 109.5 . . ?
Si21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si21 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si21 C22 H22A 109.5 . . ?
Si21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si22 C23 H23A 109.5 . . ?
Si22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si22 C24 H24A 109.5 . . ?
Si22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si23 C25 H25A 109.5 . . ?
Si23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si23 C26 H26A 109.5 . . ?
Si23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si24 C27 H27A 109.5 . . ?
Si24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si24 C28 H28A 109.5 . . ?
Si24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si25 C29 H29A 109.5 . . ?
Si25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si25 C30 H30A 109.5 . . ?
Si25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si26 C31 H31A 109.5 . . ?
Si26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si26 C32 H32A 109.5 . . ?
Si26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Si2 N1 Si1 C2 -23.2(4) . . . . ?
Ba1 N1 Si1 C2 121.9(2) . . . . ?
Ba1 N1 Si1 C2 -129.62(19) 3_666 . . . ?
Si2 N1 Si1 C1 -148.1(3) . . . . ?
Ba1 N1 Si1 C1 -3.0(2) . . . . ?
Ba1 N1 Si1 C1 105.50(17) 3_666 . . . ?
Si2 N1 Si1 Ba1 106.4(3) . . . 3_666 ?
Ba1 N1 Si1 Ba1 -108.50(14) . . . 3_666 ?
Si2 N1 Si1 Ba1 -145.1(3) . . . . ?
Ba1 N1 Si1 Ba1 108.50(14) 3_666 . . . ?
Si1 N1 Si2 C4 15.1(4) . . . . ?
Ba1 N1 Si2 C4 -129.6(2) . . . . ?
Ba1 N1 Si2 C4 121.6(2) 3_666 . . . ?
Si1 N1 Si2 C3 141.1(3) . . . . ?
Ba1 N1 Si2 C3 -3.6(2) . . . . ?
Ba1 N1 Si2 C3 -112.40(18) 3_666 . . . ?
Si1 N1 Si2 Ba1 -106.5(3) . . . 3_666 ?
Ba1 N1 Si2 Ba1 108.75(15) . . . 3_666 ?
Si1 N1 Si2 Ba1 144.7(3) . . . . ?
Ba1 N1 Si2 Ba1 -108.75(15) 3_666 . . . ?
Si4 N2 Si3 C5 62.5(3) . . . . ?
Li1 N2 Si3 C5 -166.6(3) . . . . ?
Ba1 N2 Si3 C5 -70.4(3) . . . . ?
Si4 N2 Si3 C6 -172.7(3) . . . . ?
Li1 N2 Si3 C6 -41.7(3) . . . . ?
Ba1 N2 Si3 C6 54.5(3) . . . . ?
Si4 N2 Si3 Li1 -130.9(4) . . . . ?
Ba1 N2 Si3 Li1 96.2(3) . . . . ?
Si3 N2 Si4 C8 -26.9(3) . . . . ?
Li1 N2 Si4 C8 -157.3(3) . . . . ?
Ba1 N2 Si4 C8 115.1(2) . . . . ?
Si3 N2 Si4 C7 97.8(3) . . . . ?
Li1 N2 Si4 C7 -32.6(3) . . . . ?
Ba1 N2 Si4 C7 -120.2(2) . . . . ?
Si3 N2 Si4 Li1 130.4(4) . . . . ?
Ba1 N2 Si4 Li1 -87.6(2) . . . . ?
Si3 N2 Si4 Ba1 -141.9(3) . . . . ?
Li1 N2 Si4 Ba1 87.6(2) . . . . ?
Si6 N3 Si5 C10 -43.7(3) . . . . ?
Li1 N3 Si5 C10 -161.4(3) . . . . ?
Ba1 N3 Si5 C10 107.5(2) . . . . ?
Si6 N3 Si5 C9 80.9(3) . . . . ?
Li1 N3 Si5 C9 -36.7(4) . . . . ?
Ba1 N3 Si5 C9 -127.9(2) . . . . ?
Si6 N3 Si5 Li1 117.6(4) . . . . ?
Ba1 N3 Si5 Li1 -91.2(3) . . . . ?
Si6 N3 Si5 Ba1 -151.2(3) . . . . ?
Li1 N3 Si5 Ba1 91.2(3) . . . . ?
Si5 N3 Si6 C11 -16.2(4) . . . . ?
Li1 N3 Si6 C11 111.1(3) . . . . ?
Ba1 N3 Si6 C11 -161.7(3) . . . . ?
Si5 N3 Si6 C12 111.2(3) . . . . ?
Li1 N3 Si6 C12 -121.5(3) . . . . ?
Ba1 N3 Si6 C12 -34.4(3) . . . . ?
Si5 N3 Si6 Li1 -127.4(4) . . . . ?
Ba1 N3 Si6 Li1 87.1(3) . . . . ?
Si22 N21 Si21 C22 -14.2(4) . . . . ?
Ba2 N21 Si21 C22 124.1(2) . . . . ?
Ba2 N21 Si21 C22 -125.4(2) 3_667 . . . ?
Si22 N21 Si21 C21 -140.1(3) . . . . ?
Ba2 N21 Si21 C21 -1.7(2) . . . . ?
Ba2 N21 Si21 C21 108.79(19) 3_667 . . . ?
Si22 N21 Si21 Ba2 111.2(3) . . . 3_667 ?
Ba2 N21 Si21 Ba2 -110.51(15) . . . 3_667 ?
Si22 N21 Si21 Ba2 -138.3(3) . . . . ?
Ba2 N21 Si21 Ba2 110.51(15) 3_667 . . . ?
Si21 N21 Si22 C23 140.0(3) . . . . ?
Ba2 N21 Si22 C23 1.7(2) . . . . ?
Ba2 N21 Si22 C23 -108.54(18) 3_667 . . . ?
Si21 N21 Si22 C24 13.9(4) . . . . ?
Ba2 N21 Si22 C24 -124.4(2) . . . . ?
Ba2 N21 Si22 C24 125.4(2) 3_667 . . . ?
Si21 N21 Si22 Ba2 -111.5(3) . . . 3_667 ?
Ba2 N21 Si22 Ba2 110.23(14) . . . 3_667 ?
Si21 N21 Si22 Ba2 138.3(3) . . . . ?
Ba2 N21 Si22 Ba2 -110.23(14) 3_667 . . . ?
Si24 N22 Si23 C25 42.0(3) . . . . ?
Li2 N22 Si23 C25 159.3(3) . . . . ?
Ba2 N22 Si23 C25 -110.6(2) . . . . ?
Si24 N22 Si23 C26 -84.2(3) . . . . ?
Li2 N22 Si23 C26 33.1(4) . . . . ?
Ba2 N22 Si23 C26 123.2(2) . . . . ?
Si24 N22 Si23 Ba2 152.6(3) . . . . ?
Li2 N22 Si23 Ba2 -90.1(3) . . . . ?
Si23 N22 Si24 C27 -95.4(3) . . . . ?
Li2 N22 Si24 C27 133.8(3) . . . . ?
Ba2 N22 Si24 C27 46.9(4) . . . . ?
Si23 N22 Si24 C28 31.5(3) . . . . ?
Li2 N22 Si24 C28 -99.3(3) . . . . ?
Ba2 N22 Si24 C28 173.8(2) . . . . ?
Si23 N22 Si24 Li2 130.8(3) . . . . ?
Ba2 N22 Si24 Li2 -86.9(3) . . . . ?
Si26 N23 Si25 C30 14.7(4) . . . . ?
Li2 N23 Si25 C30 154.9(3) . . . . ?
Ba2 N23 Si25 C30 -119.3(2) . . . . ?
Si26 N23 Si25 C29 -112.3(3) . . . . ?
Li2 N23 Si25 C29 28.0(4) . . . . ?
Ba2 N23 Si25 C29 113.8(3) . . . . ?
Si26 N23 Si25 Li2 -140.2(4) . . . . ?
Ba2 N23 Si25 Li2 85.8(3) . . . . ?
Si26 N23 Si25 Ba2 133.9(3) . . . . ?
Li2 N23 Si25 Ba2 -85.8(3) . . . . ?
Si25 N23 Si26 C32 -23.7(4) . . . . ?
Li2 N23 Si26 C32 -166.2(3) . . . . ?
Ba2 N23 Si26 C32 103.8(3) . . . . ?
Si25 N23 Si26 C31 -148.8(3) . . . . ?
Li2 N23 Si26 C31 68.7(3) . . . . ?
Ba2 N23 Si26 C31 -21.3(3) . . . . ?
Si25 N23 Si26 Li2 142.5(4) . . . . ?
Ba2 N23 Si26 Li2 -90.0(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HRYS379B                                               #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_ELC112
_database_code_depnum_ccdc_archive 'CCDC 1896017'
loop_
_audit_author_name
_audit_author_address
'Vincent Dorcet'
;Universite de Rennes
France
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H83 Ca Li N4 O2'
_chemical_formula_sum            'C59 H83 Ca Li N4 O2'
_chemical_formula_weight         927.31
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.991(2)
_cell_length_b                   25.818(3)
_cell_length_c                   15.859(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.450(5)
_cell_angle_gamma                90
_cell_volume                     5571.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.42
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2016
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.969

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0439
_diffrn_reflns_av_uneti/neti     0.0295
_diffrn_reflns_number            83760
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             12758
_reflns_number_gt                10218
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+3.8795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12758
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.055

#...............................................................................
# .RES SHELXL file: ELC112.res
# .HKL SHELXL file: ELC112.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Ca1 Ca 0.76435(3) 0.60588(2) 0.65478(2) 0.03333(11) Uani 1 1 d . . . . .
C1 C 0.50943(16) 0.61868(9) 0.55202(14) 0.0439(5) Uani 1 1 d . . . . .
H1 H 0.519836 0.583683 0.537930 0.053 Uiso 1 1 calc R U . . .
C2 C 0.45973(19) 0.65146(10) 0.48740(16) 0.0548(6) Uani 1 1 d . . . . .
H2 H 0.435623 0.638301 0.430475 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4446(2) 0.70293(11) 0.50417(19) 0.0645(7) Uani 1 1 d . . . . .
H3 H 0.411738 0.725408 0.459287 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4784(2) 0.72091(10) 0.58795(18) 0.0602(6) Uani 1 1 d . . . . .
H4 H 0.468389 0.756162 0.600788 0.072 Uiso 1 1 calc R U . . .
C5 C 0.52619(16) 0.68851(9) 0.65286(16) 0.0471(5) Uani 1 1 d . . . . .
H5 H 0.547445 0.702049 0.709856 0.057 Uiso 1 1 calc R U . . .
C6 C 0.54514(14) 0.63574(8) 0.63835(13) 0.0386(4) Uani 1 1 d . . . . .
C7 C 0.60396(14) 0.60552(8) 0.70801(13) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.651003 0.624279 0.749696 0.047 Uiso 1 1 calc R U . . .
C8 C 0.60040(13) 0.55038(8) 0.72240(12) 0.0363(4) Uani 1 1 d . . . . .
C9 C 0.53550(14) 0.51478(8) 0.66994(14) 0.0407(4) Uani 1 1 d . . . . .
H9 H 0.490597 0.526965 0.619373 0.049 Uiso 1 1 calc R U . . .
C10 C 0.53599(16) 0.46272(9) 0.69065(15) 0.0469(5) Uani 1 1 d . . . . .
H10 H 0.490579 0.440174 0.654444 0.056 Uiso 1 1 calc R U . . .
C11 C 0.60077(18) 0.44259(9) 0.76260(16) 0.0520(5) Uani 1 1 d . . . . .
H11 H 0.601161 0.406671 0.775702 0.062 Uiso 1 1 calc R U . . .
C12 C 0.66526(18) 0.47664(10) 0.81510(15) 0.0515(5) Uani 1 1 d . . . . .
H12 H 0.710126 0.463805 0.865161 0.062 Uiso 1 1 calc R U . . .
C13 C 0.66532(15) 0.52864(9) 0.79589(14) 0.0440(5) Uani 1 1 d . . . . .
H13 H 0.710537 0.550731 0.833277 0.053 Uiso 1 1 calc R U . . .
C21 C 0.68968(17) 0.65117(8) 0.39557(14) 0.0460(5) Uani 1 1 d . . . . .
H21 H 0.626251 0.659102 0.404003 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6975(2) 0.63054(10) 0.31711(16) 0.0592(6) Uani 1 1 d . . . . .
H22 H 0.639961 0.624369 0.272898 0.071 Uiso 1 1 calc R U . . .
C23 C 0.7896(2) 0.61875(10) 0.30258(17) 0.0619(7) Uani 1 1 d . . . . .
H23 H 0.795270 0.604684 0.248607 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8724(2) 0.62778(9) 0.36762(17) 0.0549(6) Uani 1 1 d . . . . .
H24 H 0.935397 0.620011 0.358041 0.066 Uiso 1 1 calc R U . . .
C25 C 0.86482(17) 0.64806(8) 0.44678(15) 0.0437(5) Uani 1 1 d . . . . .
H25 H 0.922937 0.653455 0.490705 0.052 Uiso 1 1 calc R U . . .
C26 C 0.77282(15) 0.66092(7) 0.46388(13) 0.0375(4) Uani 1 1 d . . . . .
C27 C 0.75703(14) 0.68083(7) 0.54521(13) 0.0368(4) Uani 1 1 d . . . . .
H27 H 0.696326 0.671499 0.558156 0.044 Uiso 1 1 calc R U . . .
C28 C 0.82056(14) 0.71273(7) 0.60894(13) 0.0365(4) Uani 1 1 d . . . . .
C29 C 0.91818(15) 0.72821(8) 0.60949(14) 0.0416(4) Uani 1 1 d . . . . .
H29 H 0.947170 0.716888 0.564155 0.050 Uiso 1 1 calc R U . . .
C30 C 0.97209(17) 0.75941(9) 0.67449(17) 0.0517(6) Uani 1 1 d . . . . .
H30 H 1.037151 0.768903 0.672570 0.062 Uiso 1 1 calc R U . . .
C31 C 0.9339(2) 0.77710(10) 0.74207(16) 0.0575(6) Uani 1 1 d . . . . .
H31 H 0.971937 0.798141 0.786594 0.069 Uiso 1 1 calc R U . . .
C32 C 0.83815(19) 0.76324(10) 0.74307(15) 0.0529(6) Uani 1 1 d . . . . .
H32 H 0.809933 0.775503 0.788310 0.063 Uiso 1 1 calc R U . . .
C33 C 0.78388(16) 0.73208(8) 0.67959(13) 0.0424(4) Uani 1 1 d . . . . .
H33 H 0.719035 0.722986 0.682809 0.051 Uiso 1 1 calc R U . . .
C41 C 0.97580(15) 0.59290(8) 0.66845(16) 0.0457(5) Uani 1 1 d . . . . .
H41 H 0.959118 0.627394 0.649871 0.055 Uiso 1 1 calc R U . . .
C42 C 1.01764(17) 0.56133(10) 0.61646(18) 0.0557(6) Uani 1 1 d . . . . .
H42 H 1.027028 0.574248 0.562878 0.067 Uiso 1 1 calc R U . . .
C43 C 1.04606(17) 0.51119(10) 0.64129(19) 0.0570(6) Uani 1 1 d . . . . .
H43 H 1.074551 0.489283 0.605683 0.068 Uiso 1 1 calc R U . . .
C44 C 1.03138(19) 0.49436(9) 0.71957(19) 0.0598(7) Uani 1 1 d . . . . .
H44 H 1.051940 0.460388 0.738548 0.072 Uiso 1 1 calc R U . . .
C45 C 0.98793(19) 0.52489(9) 0.77173(16) 0.0535(6) Uani 1 1 d . . . . .
H45 H 0.978779 0.511111 0.824832 0.064 Uiso 1 1 calc R U . . .
C46 C 0.95654(14) 0.57634(7) 0.74816(14) 0.0397(4) Uani 1 1 d . . . . .
C47 C 0.90696(15) 0.61152(7) 0.79387(13) 0.0385(4) Uani 1 1 d . . . . .
H47 H 0.883827 0.642273 0.762899 0.046 Uiso 1 1 calc R U . . .
C48 C 0.88622(14) 0.60817(8) 0.87888(13) 0.0406(4) Uani 1 1 d . . . . .
C49 C 0.85313(19) 0.65332(10) 0.91303(15) 0.0538(6) Uani 1 1 d . . . . .
H49 H 0.845033 0.683972 0.878969 0.065 Uiso 1 1 calc R U . . .
C50 C 0.8319(2) 0.65506(13) 0.99375(18) 0.0709(8) Uani 1 1 d . . . . .
H50 H 0.809473 0.686398 1.013931 0.085 Uiso 1 1 calc R U . . .
C51 C 0.8434(2) 0.61101(16) 1.04554(18) 0.0803(10) Uani 1 1 d . . . . .
H51 H 0.829593 0.611826 1.101420 0.096 Uiso 1 1 calc R U . . .
C52 C 0.8752(2) 0.56613(15) 1.01378(19) 0.0729(9) Uani 1 1 d . . . . .
H52 H 0.883509 0.535821 1.048688 0.088 Uiso 1 1 calc R U . . .
C53 C 0.89540(17) 0.56396(10) 0.93266(17) 0.0556(6) Uani 1 1 d . . . . .
H53 H 0.915868 0.532095 0.912607 0.067 Uiso 1 1 calc R U . . .
O61 O 0.74696(10) 0.53044(5) 0.57473(9) 0.0394(3) Uani 1 1 d . . . . .
C62 C 0.7339(3) 0.52221(10) 0.48359(15) 0.0705(8) Uani 1 1 d . . . . .
H62A H 0.784711 0.541213 0.461724 0.085 Uiso 1 1 calc R U . A 1
H62B H 0.668407 0.534623 0.452076 0.085 Uiso 1 1 calc R U . A 1
C63 C 0.7431(2) 0.46487(10) 0.47038(16) 0.0572(6) Uani 0.594(4) 1 d . . P B 1
H63A H 0.677520 0.448386 0.454198 0.069 Uiso 0.594(4) 1 calc R U P B 1
H63B H 0.778506 0.457913 0.424279 0.069 Uiso 0.594(4) 1 calc R U P B 1
C64 C 0.7991(3) 0.44540(16) 0.5544(3) 0.0521(8) Uani 0.594(4) 1 d . . P B 1
H64A H 0.870756 0.448297 0.559200 0.063 Uiso 0.594(4) 1 calc R U P B 1
H64B H 0.782533 0.408823 0.563158 0.063 Uiso 0.594(4) 1 calc R U P B 1
C65 C 0.7661(2) 0.48094(9) 0.61903(15) 0.0523(6) Uani 0.594(4) 1 d . . P B 1
H65A H 0.705978 0.467370 0.633957 0.063 Uiso 0.594(4) 1 calc R U P B 1
H65B H 0.818372 0.484339 0.672847 0.063 Uiso 0.594(4) 1 calc R U P B 1
C63B C 0.7431(2) 0.46487(10) 0.47038(16) 0.0572(6) Uani 0.406(4) 1 d . . P B 2
H63C H 0.808797 0.455798 0.461396 0.069 Uiso 0.406(4) 1 calc R U P B 2
H63D H 0.691980 0.452278 0.420511 0.069 Uiso 0.406(4) 1 calc R U P B 2
C64B C 0.7278(5) 0.4427(2) 0.5576(4) 0.0521(8) Uani 0.406(4) 1 d . . P B 2
H64C H 0.657130 0.436812 0.554668 0.063 Uiso 0.406(4) 1 calc R U P B 2
H64D H 0.763503 0.409539 0.572042 0.063 Uiso 0.406(4) 1 calc R U P B 2
C65B C 0.7661(2) 0.48094(9) 0.61903(15) 0.0523(6) Uani 0.406(4) 1 d . . P B 2
H65C H 0.837676 0.475856 0.641555 0.063 Uiso 0.406(4) 1 calc R U P B 2
H65D H 0.733814 0.479442 0.668260 0.063 Uiso 0.406(4) 1 calc R U P B 2
Li1 Li 0.3225(2) 0.62619(13) 0.8921(2) 0.0373(7) Uani 1 1 d . . . . .
N1 N 0.34047(13) 0.54894(7) 0.85303(12) 0.0458(4) Uani 1 1 d . . . . .
N2 N 0.47411(12) 0.62488(7) 0.95647(11) 0.0399(4) Uani 1 1 d . . . . .
N3 N 0.26643(16) 0.68539(9) 0.80200(13) 0.0570(5) Uani 1 1 d . . . . .
N4 N 0.21432(15) 0.64456(8) 0.95817(13) 0.0517(5) Uani 1 1 d . . . . .
C71 C 0.3250(3) 0.54692(13) 0.75939(17) 0.0772(9) Uani 1 1 d . . . . .
H71A H 0.367502 0.572398 0.740416 0.116 Uiso 1 1 calc R U . . .
H71B H 0.256097 0.554823 0.732633 0.116 Uiso 1 1 calc R U . . .
H71C H 0.340899 0.512169 0.741869 0.116 Uiso 1 1 calc R U . . .
C72 C 0.2790(3) 0.50900(12) 0.8804(2) 0.0775(8) Uani 1 1 d . . . . .
H72A H 0.209752 0.515554 0.852997 0.116 Uiso 1 1 calc R U . . .
H72B H 0.288450 0.510046 0.943596 0.116 Uiso 1 1 calc R U . . .
H72C H 0.297854 0.474800 0.862911 0.116 Uiso 1 1 calc R U . . .
C73 C 0.44315(19) 0.53717(10) 0.8963(2) 0.0626(7) Uani 1 1 d . . . . .
H73A H 0.444190 0.520401 0.952689 0.075 Uiso 1 1 calc R U . . .
H73B H 0.469360 0.511937 0.860437 0.075 Uiso 1 1 calc R U . . .
C74 C 0.50822(19) 0.58212(12) 0.9117(2) 0.0667(7) Uani 1 1 d . . . . .
H74A H 0.573315 0.570912 0.946145 0.080 Uiso 1 1 calc R U . . .
H74B H 0.517275 0.594791 0.855170 0.080 Uiso 1 1 calc R U . . .
C75 C 0.5322(2) 0.67058(14) 0.9484(3) 0.0941(12) Uani 1 1 d . . . . .
H75A H 0.600345 0.665052 0.980118 0.141 Uiso 1 1 calc R U . . .
H75B H 0.505071 0.700646 0.972507 0.141 Uiso 1 1 calc R U . . .
H75C H 0.530177 0.676812 0.887033 0.141 Uiso 1 1 calc R U . . .
C76 C 0.4875(2) 0.61437(14) 1.04861(17) 0.0760(9) Uani 1 1 d . . . . .
H76A H 0.445359 0.585360 1.056703 0.114 Uiso 1 1 calc R U . . .
H76B H 0.469787 0.645195 1.077670 0.114 Uiso 1 1 calc R U . . .
H76C H 0.556384 0.605476 1.073510 0.114 Uiso 1 1 calc R U . . .
C77 C 0.2345(4) 0.67128(18) 0.7114(2) 0.139(2) Uani 1 1 d . . . . .
H77A H 0.209580 0.702073 0.677130 0.208 Uiso 1 1 calc R U . . .
H77B H 0.182203 0.645283 0.704425 0.208 Uiso 1 1 calc R U . . .
H77C H 0.290122 0.656929 0.691224 0.208 Uiso 1 1 calc R U . . .
C78 C 0.3319(3) 0.72928(13) 0.8076(3) 0.1051(13) Uani 1 1 d . . . . .
H78A H 0.387825 0.719855 0.783351 0.158 Uiso 1 1 calc R U . . .
H78B H 0.355672 0.739323 0.868498 0.158 Uiso 1 1 calc R U . . .
H78C H 0.296475 0.758383 0.774864 0.158 Uiso 1 1 calc R U . . .
C79 C 0.1693(5) 0.6931(3) 0.8241(4) 0.0676(12) Uani 0.534(4) 1 d . . P C 1
H79A H 0.125522 0.663453 0.802673 0.081 Uiso 0.534(4) 1 calc R U P C 1
H79B H 0.137800 0.725033 0.796139 0.081 Uiso 0.534(4) 1 calc R U P C 1
C80 C 0.1856(4) 0.6975(2) 0.9227(4) 0.0625(11) Uani 0.534(4) 1 d . . P C 1
H80A H 0.238287 0.722772 0.946020 0.075 Uiso 0.534(4) 1 calc R U P C 1
H80B H 0.124519 0.708953 0.938617 0.075 Uiso 0.534(4) 1 calc R U P C 1
C79B C 0.2024(5) 0.7154(3) 0.8534(5) 0.0676(12) Uani 0.466(4) 1 d . . P C 2
H79C H 0.245340 0.735887 0.900017 0.081 Uiso 0.466(4) 1 calc R U P C 2
H79D H 0.158621 0.739750 0.814117 0.081 Uiso 0.466(4) 1 calc R U P C 2
C80B C 0.1420(5) 0.6788(3) 0.8921(5) 0.0625(11) Uani 0.466(4) 1 d . . P C 2
H80C H 0.100932 0.656983 0.846361 0.075 Uiso 0.466(4) 1 calc R U P C 2
H80D H 0.098200 0.698207 0.921706 0.075 Uiso 0.466(4) 1 calc R U P C 2
C81 C 0.1415(2) 0.60378(14) 0.9585(2) 0.0753(9) Uani 1 1 d . . . . .
H81A H 0.172615 0.575063 0.995261 0.113 Uiso 1 1 calc R U . . .
H81B H 0.115909 0.591243 0.899236 0.113 Uiso 1 1 calc R U . . .
H81C H 0.087462 0.617763 0.981278 0.113 Uiso 1 1 calc R U . . .
C82 C 0.2508(2) 0.65983(12) 1.0481(2) 0.0698(8) Uani 1 1 d . . . . .
H82A H 0.196050 0.672394 1.071435 0.105 Uiso 1 1 calc R U . . .
H82B H 0.299587 0.687454 1.051574 0.105 Uiso 1 1 calc R U . . .
H82C H 0.281342 0.629930 1.082000 0.105 Uiso 1 1 calc R U . . .
C91 C 0.8460(3) 0.29917(14) 0.5176(2) 0.0784(8) Uani 1 1 d . . . . .
H91A H 0.774798 0.304732 0.505981 0.118 Uiso 1 1 calc R U . . .
H91B H 0.859669 0.268729 0.485390 0.118 Uiso 1 1 calc R U . . .
H91C H 0.877392 0.329695 0.499059 0.118 Uiso 1 1 calc R U . . .
C92 C 0.8857(3) 0.29057(12) 0.6126(2) 0.0746(8) Uani 1 1 d . . . . .
H92A H 0.852419 0.260526 0.632023 0.090 Uiso 1 1 calc R U . . .
H92B H 0.956907 0.283015 0.624202 0.090 Uiso 1 1 calc R U . . .
O93 O 0.86983(14) 0.33496(7) 0.65809(12) 0.0619(5) Uani 1 1 d . . . . .
C94 C 0.9112(2) 0.33250(11) 0.74806(18) 0.0650(7) Uani 1 1 d . . . . .
H94A H 0.983262 0.327910 0.758681 0.078 Uiso 1 1 calc R U . . .
H94B H 0.883728 0.302535 0.773431 0.078 Uiso 1 1 calc R U . . .
C95 C 0.8886(3) 0.38111(14) 0.7893(2) 0.0823(9) Uani 1 1 d . . . . .
H95A H 0.909889 0.410845 0.759911 0.123 Uiso 1 1 calc R U . . .
H95B H 0.923384 0.381256 0.850591 0.123 Uiso 1 1 calc R U . . .
H95C H 0.817680 0.383341 0.784791 0.123 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               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
Ca1 O61 2.3066(14) . ?
Ca1 C7 2.575(2) . ?
Ca1 C27 2.5869(19) . ?
Ca1 C47 2.612(2) . ?
Ca1 C46 2.8553(19) . ?
Ca1 C41 2.935(2) . ?
Ca1 C28 3.0040(19) . ?
Ca1 C8 3.0997(19) . ?
Ca1 C6 3.1140(19) . ?
C1 C2 1.385(3) . ?
C1 C6 1.414(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(3) . ?
C7 C8 1.444(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.416(3) . ?
C8 C9 1.418(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C21 C22 1.381(3) . ?
C21 C26 1.415(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.452(3) . ?
C27 C28 1.439(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.421(3) . ?
C28 C33 1.427(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C41 C42 1.383(3) . ?
C41 C46 1.418(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.422(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.437(3) . ?
C47 C48 1.446(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.408(3) . ?
C48 C53 1.413(3) . ?
C49 C50 1.380(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
O61 C62 1.430(3) . ?
O61 C65B 1.453(3) . ?
O61 C65 1.453(3) . ?
C62 C63B 1.505(4) . ?
C62 C63 1.505(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.468(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.525(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C63B C64B 1.558(7) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.404(6) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
Li1 N4 2.086(4) . ?
Li1 N3 2.115(4) . ?
Li1 N1 2.121(4) . ?
Li1 N2 2.129(4) . ?
Li1 C74 2.787(4) . ?
N1 C71 1.451(3) . ?
N1 C72 1.472(4) . ?
N1 C73 1.473(3) . ?
N2 C74 1.452(3) . ?
N2 C76 1.455(3) . ?
N2 C75 1.455(3) . ?
N3 C78 1.446(4) . ?
N3 C77 1.449(4) . ?
N3 C79 1.493(7) . ?
N3 C79B 1.552(8) . ?
N4 C82 1.453(3) . ?
N4 C81 1.465(4) . ?
N4 C80 1.497(6) . ?
N4 C80B 1.552(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.460(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.532(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C79B C80B 1.492(12) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C91 C92 1.496(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O93 1.399(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O93 C94 1.411(3) . ?
C94 C95 1.483(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

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
O61 Ca1 C7 100.89(6) . . ?
O61 Ca1 C27 106.22(6) . . ?
C7 Ca1 C27 108.76(6) . . ?
O61 Ca1 C47 118.30(6) . . ?
C7 Ca1 C47 106.03(7) . . ?
C27 Ca1 C47 115.39(6) . . ?
O61 Ca1 C46 91.49(6) . . ?
C7 Ca1 C46 128.06(7) . . ?
C27 Ca1 C46 115.69(6) . . ?
C47 Ca1 C46 30.06(6) . . ?
O61 Ca1 C41 85.40(6) . . ?
C7 Ca1 C41 156.32(7) . . ?
C27 Ca1 C41 90.96(6) . . ?
C47 Ca1 C41 52.05(7) . . ?
C46 Ca1 C41 28.32(6) . . ?
O61 Ca1 C28 129.96(5) . . ?
C7 Ca1 C28 112.32(6) . . ?
C27 Ca1 C28 28.61(6) . . ?
C47 Ca1 C28 87.80(6) . . ?
C46 Ca1 C28 95.90(6) . . ?
C41 Ca1 C28 78.85(6) . . ?
O61 Ca1 C8 78.95(5) . . ?
C7 Ca1 C8 27.55(6) . . ?
C27 Ca1 C8 131.40(6) . . ?
C47 Ca1 C8 102.42(6) . . ?
C46 Ca1 C8 112.37(6) . . ?
C41 Ca1 C8 137.39(6) . . ?
C28 Ca1 C8 139.88(5) . . ?
O61 Ca1 C6 100.79(5) . . ?
C7 Ca1 C6 27.35(6) . . ?
C27 Ca1 C6 82.77(6) . . ?
C47 Ca1 C6 126.94(6) . . ?
C46 Ca1 C6 154.15(6) . . ?
C41 Ca1 C6 172.19(6) . . ?
C28 Ca1 C6 93.47(5) . . ?
C8 Ca1 C6 49.44(5) . . ?
C2 C1 C6 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 114.8(2) . . ?
C1 C6 C7 125.63(19) . . ?
C5 C6 C7 119.37(19) . . ?
C1 C6 Ca1 97.07(12) . . ?
C5 C6 Ca1 116.25(13) . . ?
C7 C6 Ca1 55.04(10) . . ?
C6 C7 C8 128.26(18) . . ?
C6 C7 Ca1 97.61(12) . . ?
C8 C7 Ca1 96.90(12) . . ?
C6 C7 H7 115.9 . . ?
C8 C7 H7 115.9 . . ?
Ca1 C7 H7 73.2 . . ?
C13 C8 C9 115.24(19) . . ?
C13 C8 C7 118.79(18) . . ?
C9 C8 C7 125.96(19) . . ?
C13 C8 Ca1 94.78(12) . . ?
C9 C8 Ca1 121.41(13) . . ?
C7 C8 Ca1 55.55(10) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 122.4(2) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C22 C21 C26 122.3(2) . . ?
C22 C21 H21 118.8 . . ?
C26 C21 H21 118.8 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 121.8(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 115.71(19) . . ?
C25 C26 C27 125.89(19) . . ?
C21 C26 C27 118.35(18) . . ?
C28 C27 C26 129.01(17) . . ?
C28 C27 Ca1 92.00(11) . . ?
C26 C27 Ca1 109.96(12) . . ?
C28 C27 H27 115.5 . . ?
C26 C27 H27 115.5 . . ?
Ca1 C27 H27 64.1 . . ?
C29 C28 C33 114.67(19) . . ?
C29 C28 C27 126.93(18) . . ?
C33 C28 C27 118.40(18) . . ?
C29 C28 Ca1 124.20(12) . . ?
C33 C28 Ca1 88.24(12) . . ?
C27 C28 Ca1 59.39(10) . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 118.1(2) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 122.9(2) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C42 C41 C46 123.3(2) . . ?
C42 C41 Ca1 125.64(17) . . ?
C46 C41 Ca1 72.73(11) . . ?
C42 C41 H41 118.4 . . ?
C46 C41 H41 118.4 . . ?
Ca1 C41 H41 72.5 . . ?
C41 C42 C43 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 117.3(2) . . ?
C44 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
C43 C44 C45 122.6(2) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C44 C45 C46 121.9(2) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 113.9(2) . . ?
C41 C46 C47 118.24(18) . . ?
C45 C46 C47 127.9(2) . . ?
C41 C46 Ca1 78.96(12) . . ?
C45 C46 Ca1 125.59(14) . . ?
C47 C46 Ca1 65.55(10) . . ?
C46 C47 C48 131.11(18) . . ?
C46 C47 Ca1 84.39(11) . . ?
C48 C47 Ca1 120.30(13) . . ?
C46 C47 H47 114.4 . . ?
C48 C47 H47 114.4 . . ?
Ca1 C47 H47 60.6 . . ?
C49 C48 C53 115.4(2) . . ?
C49 C48 C47 117.66(18) . . ?
C53 C48 C47 127.0(2) . . ?
C50 C49 C48 123.0(2) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 118.3(3) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
C51 C52 C53 121.9(3) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C48 121.3(3) . . ?
C52 C53 H53 119.3 . . ?
C48 C53 H53 119.3 . . ?
C62 O61 C65B 108.88(17) . . ?
C62 O61 C65 108.88(17) . . ?
C62 O61 Ca1 130.85(13) . . ?
C65B O61 Ca1 119.52(12) . . ?
C65 O61 Ca1 119.52(12) . . ?
O61 C62 C63B 106.98(19) . . ?
O61 C62 C63 106.98(19) . . ?
O61 C62 H62A 110.3 . . ?
C63 C62 H62A 110.3 . . ?
O61 C62 H62B 110.3 . . ?
C63 C62 H62B 110.3 . . ?
H62A C62 H62B 108.6 . . ?
C64 C63 C62 104.8(2) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C63 C64 C65 102.9(3) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
O61 C65 C64 104.8(2) . . ?
O61 C65 H65A 110.8 . . ?
C64 C65 H65A 110.8 . . ?
O61 C65 H65B 110.8 . . ?
C64 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
C62 C63B C64B 101.8(3) . . ?
C62 C63B H63C 111.4 . . ?
C64B C63B H63C 111.4 . . ?
C62 C63B H63D 111.4 . . ?
C64B C63B H63D 111.4 . . ?
H63C C63B H63D 109.3 . . ?
C65B C64B C63B 104.3(4) . . ?
C65B C64B H64C 110.9 . . ?
C63B C64B H64C 110.9 . . ?
C65B C64B H64D 110.9 . . ?
C63B C64B H64D 110.9 . . ?
H64C C64B H64D 108.9 . . ?
C64B C65B O61 106.6(3) . . ?
C64B C65B H65C 110.4 . . ?
O61 C65B H65C 110.4 . . ?
C64B C65B H65D 110.4 . . ?
O61 C65B H65D 110.4 . . ?
H65C C65B H65D 108.6 . . ?
N4 Li1 N3 88.65(15) . . ?
N4 Li1 N1 120.65(18) . . ?
N3 Li1 N1 122.17(17) . . ?
N4 Li1 N2 121.43(17) . . ?
N3 Li1 N2 120.46(18) . . ?
N1 Li1 N2 87.30(14) . . ?
N4 Li1 C74 143.48(17) . . ?
N3 Li1 C74 124.06(17) . . ?
N1 Li1 C74 58.53(11) . . ?
N2 Li1 C74 30.82(9) . . ?
C71 N1 C72 108.6(2) . . ?
C71 N1 C73 111.5(2) . . ?
C72 N1 C73 106.9(2) . . ?
C71 N1 Li1 109.48(19) . . ?
C72 N1 Li1 117.10(19) . . ?
C73 N1 Li1 103.10(16) . . ?
C74 N2 C76 111.7(2) . . ?
C74 N2 C75 108.6(2) . . ?
C76 N2 C75 107.2(3) . . ?
C74 N2 Li1 100.47(16) . . ?
C76 N2 Li1 111.43(19) . . ?
C75 N2 Li1 117.3(2) . . ?
C78 N3 C77 107.6(3) . . ?
C78 N3 C79 118.6(4) . . ?
C77 N3 C79 100.3(4) . . ?
C78 N3 C79B 90.6(4) . . ?
C77 N3 C79B 124.4(4) . . ?
C78 N3 Li1 113.2(2) . . ?
C77 N3 Li1 118.0(2) . . ?
C79 N3 Li1 98.8(3) . . ?
C79B N3 Li1 100.1(3) . . ?
C82 N4 C81 106.1(2) . . ?
C82 N4 C80 97.1(3) . . ?
C81 N4 C80 122.1(3) . . ?
C82 N4 C80B 122.2(3) . . ?
C81 N4 C80B 93.9(4) . . ?
C82 N4 Li1 115.10(18) . . ?
C81 N4 Li1 115.12(19) . . ?
C80 N4 Li1 100.5(3) . . ?
C80B N4 Li1 103.1(3) . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N1 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N1 114.6(2) . . ?
C74 C73 H73A 108.6 . . ?
N1 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
N1 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
N2 C74 C73 115.0(2) . . ?
N2 C74 Li1 48.71(12) . . ?
C73 C74 Li1 77.12(15) . . ?
N2 C74 H74A 108.5 . . ?
C73 C74 H74A 108.5 . . ?
Li1 C74 H74A 153.5 . . ?
N2 C74 H74B 108.5 . . ?
C73 C74 H74B 108.5 . . ?
Li1 C74 H74B 94.4 . . ?
H74A C74 H74B 107.5 . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N2 C76 H76A 109.5 . . ?
N2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N3 C77 H77A 109.5 . . ?
N3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N3 C78 H78A 109.5 . . ?
N3 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N3 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N3 C79 C80 108.8(5) . . ?
N3 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
N3 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
N4 C80 C79 106.2(5) . . ?
N4 C80 H80A 110.5 . . ?
C79 C80 H80A 110.5 . . ?
N4 C80 H80B 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C80B C79B N3 110.5(6) . . ?
C80B C79B H79C 109.5 . . ?
N3 C79B H79C 109.5 . . ?
C80B C79B H79D 109.5 . . ?
N3 C79B H79D 109.5 . . ?
H79C C79B H79D 108.1 . . ?
C79B C80B N4 107.2(5) . . ?
C79B C80B H80C 110.3 . . ?
N4 C80B H80C 110.3 . . ?
C79B C80B H80D 110.3 . . ?
N4 C80B H80D 110.3 . . ?
H80C C80B H80D 108.5 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N4 C82 H82A 109.5 . . ?
N4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O93 C92 C91 109.4(2) . . ?
O93 C92 H92A 109.8 . . ?
C91 C92 H92A 109.8 . . ?
O93 C92 H92B 109.8 . . ?
C91 C92 H92B 109.8 . . ?
H92A C92 H92B 108.2 . . ?
C92 O93 C94 114.1(2) . . ?
O93 C94 C95 109.2(2) . . ?
O93 C94 H94A 109.8 . . ?
C95 C94 H94A 109.8 . . ?
O93 C94 H94B 109.8 . . ?
C95 C94 H94B 109.8 . . ?
H94A C94 H94B 108.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
C6 C1 C2 C3 1.4(4) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 C7 -175.0(2) . . . . ?
C2 C1 C6 Ca1 -123.4(2) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 174.1(2) . . . . ?
C4 C5 C6 Ca1 111.2(2) . . . . ?
C1 C6 C7 C8 -33.5(3) . . . . ?
C5 C6 C7 C8 151.9(2) . . . . ?
Ca1 C6 C7 C8 -105.0(2) . . . . ?
C1 C6 C7 Ca1 71.6(2) . . . . ?
C5 C6 C7 Ca1 -103.05(17) . . . . ?
C6 C7 C8 C13 -179.79(19) . . . . ?
Ca1 C7 C8 C13 74.84(17) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
Ca1 C7 C8 C9 -106.45(18) . . . . ?
C6 C7 C8 Ca1 105.4(2) . . . . ?
C13 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C10 -178.13(19) . . . . ?
Ca1 C8 C9 C10 113.9(2) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C7 C8 C13 C12 178.7(2) . . . . ?
Ca1 C8 C13 C12 -128.26(19) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C24 C25 C26 C27 178.1(2) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
C22 C21 C26 C27 -177.7(2) . . . . ?
C25 C26 C27 C28 30.8(3) . . . . ?
C21 C26 C27 C28 -151.9(2) . . . . ?
C25 C26 C27 Ca1 -79.2(2) . . . . ?
C21 C26 C27 Ca1 98.07(17) . . . . ?
C26 C27 C28 C29 -6.0(3) . . . . ?
Ca1 C27 C28 C29 111.86(18) . . . . ?
C26 C27 C28 C33 173.23(19) . . . . ?
Ca1 C27 C28 C33 -68.87(16) . . . . ?
C26 C27 C28 Ca1 -117.9(2) . . . . ?
C33 C28 C29 C30 0.3(3) . . . . ?
C27 C28 C29 C30 179.64(19) . . . . ?
Ca1 C28 C29 C30 -105.4(2) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C28 -0.9(3) . . . . ?
C29 C28 C33 C32 0.1(3) . . . . ?
C27 C28 C33 C32 -179.24(19) . . . . ?
Ca1 C28 C33 C32 127.33(19) . . . . ?
C46 C41 C42 C43 -1.8(4) . . . . ?
Ca1 C41 C42 C43 -93.8(3) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 1.6(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C42 C41 C46 C45 2.5(3) . . . . ?
Ca1 C41 C46 C45 124.20(17) . . . . ?
C42 C41 C46 C47 -176.0(2) . . . . ?
Ca1 C41 C46 C47 -54.30(16) . . . . ?
C42 C41 C46 Ca1 -121.7(2) . . . . ?
C44 C45 C46 C41 -1.2(3) . . . . ?
C44 C45 C46 C47 177.2(2) . . . . ?
C44 C45 C46 Ca1 92.2(3) . . . . ?
C41 C46 C47 C48 -172.9(2) . . . . ?
C45 C46 C47 C48 8.8(4) . . . . ?
Ca1 C46 C47 C48 126.0(2) . . . . ?
C41 C46 C47 Ca1 61.12(17) . . . . ?
C45 C46 C47 Ca1 -117.1(2) . . . . ?
C46 C47 C48 C49 167.8(2) . . . . ?
Ca1 C47 C48 C49 -81.1(2) . . . . ?
C46 C47 C48 C53 -12.3(4) . . . . ?
Ca1 C47 C48 C53 98.8(2) . . . . ?
C53 C48 C49 C50 0.7(3) . . . . ?
C47 C48 C49 C50 -179.3(2) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C50 C51 C52 C53 -0.2(5) . . . . ?
C51 C52 C53 C48 1.3(4) . . . . ?
C49 C48 C53 C52 -1.5(3) . . . . ?
C47 C48 C53 C52 178.5(2) . . . . ?
C65B O61 C62 C63B 1.3(3) . . . . ?
Ca1 O61 C62 C63B 171.13(16) . . . . ?
C65 O61 C62 C63 1.3(3) . . . . ?
Ca1 O61 C62 C63 171.13(16) . . . . ?
O61 C62 C63 C64 -22.2(4) . . . . ?
C62 C63 C64 C65 32.9(4) . . . . ?
C62 O61 C65 C64 19.2(3) . . . . ?
Ca1 O61 C65 C64 -152.0(2) . . . . ?
C63 C64 C65 O61 -32.4(3) . . . . ?
O61 C62 C63B C64B 17.9(4) . . . . ?
C62 C63B C64B C65B -31.5(4) . . . . ?
C63B C64B C65B O61 33.3(4) . . . . ?
C62 O61 C65B C64B -22.6(4) . . . . ?
Ca1 O61 C65B C64B 166.2(3) . . . . ?
C71 N1 C73 C74 89.0(3) . . . . ?
C72 N1 C73 C74 -152.4(3) . . . . ?
Li1 N1 C73 C74 -28.4(3) . . . . ?
C76 N2 C74 C73 75.8(3) . . . . ?
C75 N2 C74 C73 -166.2(3) . . . . ?
Li1 N2 C74 C73 -42.5(3) . . . . ?
C76 N2 C74 Li1 118.2(2) . . . . ?
C75 N2 C74 Li1 -123.7(2) . . . . ?
N1 C73 C74 N2 52.5(4) . . . . ?
N1 C73 C74 Li1 21.2(2) . . . . ?
C78 N3 C79 C80 -74.9(6) . . . . ?
C77 N3 C79 C80 168.4(5) . . . . ?
Li1 N3 C79 C80 47.7(5) . . . . ?
C82 N4 C80 C79 165.6(4) . . . . ?
C81 N4 C80 C79 -80.4(5) . . . . ?
Li1 N4 C80 C79 48.3(5) . . . . ?
N3 C79 C80 N4 -70.5(6) . . . . ?
C78 N3 C79B C80B -159.7(6) . . . . ?
C77 N3 C79B C80B 88.3(6) . . . . ?
Li1 N3 C79B C80B -46.0(6) . . . . ?
N3 C79B C80B N4 63.5(7) . . . . ?
C82 N4 C80B C79B 88.0(6) . . . . ?
C81 N4 C80B C79B -160.3(5) . . . . ?
Li1 N4 C80B C79B -43.4(6) . . . . ?
C91 C92 O93 C94 -175.5(3) . . . . ?
C92 O93 C94 C95 -179.2(3) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR ELC112                                               #
#----------------------------------------------------------------------------#
