# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_moa305
_database_code_depnum_ccdc_archive 'CCDC 2217648'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 Li2 N4 O2 S2'
_chemical_formula_sum            'C34 H34 Li2 N4 O2 S2'
_chemical_formula_weight         608.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.3632(16)
_cell_length_b                   7.4787(6)
_cell_length_c                   18.6220(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3114.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0966 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.9169. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19046
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3245
_reflns_number_total             4011
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.9115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N2-H2
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.51550(2) 0.67838(5) 0.74004(2) 0.02751(11) Uani 1 1 d . . . . .
O1 O 0.56153(5) 0.13272(13) 0.52133(5) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.53137(5) 0.47896(14) 0.62766(6) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.43637(5) 0.42636(15) 0.52958(6) 0.0223(2) Uani 1 1 d D . . . .
H2 H 0.4123(6) 0.386(2) 0.4952(8) 0.027 Uiso 1 1 d DR . . . .
C1 C 0.40135(6) 0.48302(17) 0.58394(7) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.42535(6) 0.55448(17) 0.64969(7) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.58748(6) 0.50664(17) 0.65804(7) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.48911(6) 0.55874(17) 0.66453(7) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.33734(6) 0.48316(19) 0.57860(8) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.319502 0.432075 0.537094 0.032 Uiso 1 1 calc R . . . .
C6 C 0.30069(6) 0.5532(2) 0.63029(8) 0.0321(3) Uani 1 1 d . . . . .
H6 H 0.258579 0.551559 0.623644 0.038 Uiso 1 1 calc R . . . .
C7 C 0.64119(6) 0.44044(19) 0.63029(8) 0.0278(3) Uani 1 1 d . . . . .
H7 H 0.641642 0.370220 0.587779 0.033 Uiso 1 1 calc R . . . .
C8 C 0.58784(6) 0.61134(19) 0.72057(8) 0.0263(3) Uani 1 1 d . . . . .
C9 C 0.38577(6) 0.62593(19) 0.70143(8) 0.0280(3) Uani 1 1 d . . . . .
H9 H 0.402063 0.675436 0.744146 0.034 Uiso 1 1 calc R . . . .
C10 C 0.32482(6) 0.6270(2) 0.69271(8) 0.0330(3) Uani 1 1 d . . . . .
H10 H 0.299559 0.676935 0.728478 0.040 Uiso 1 1 calc R . . . .
C11 C 0.69370(7) 0.4799(2) 0.66637(9) 0.0353(4) Uani 1 1 d . . . . .
H11 H 0.730622 0.436504 0.648134 0.042 Uiso 1 1 calc R . . . .
C12 C 0.64093(7) 0.6501(2) 0.75683(9) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.640915 0.720798 0.799212 0.042 Uiso 1 1 calc R . . . .
C13 C 0.56794(7) 0.0130(2) 0.58136(8) 0.0330(3) Uani 1 1 d . . . . .
H13A H 0.542310 -0.093764 0.575048 0.040 Uiso 1 1 calc R . . . .
H13B H 0.556591 0.073495 0.626642 0.040 Uiso 1 1 calc R . . . .
C14 C 0.59978(8) 0.0585(2) 0.46675(8) 0.0380(4) Uani 1 1 d . . . . .
H14A H 0.608885 0.148621 0.429362 0.046 Uiso 1 1 calc R . . . .
H14B H 0.580825 -0.046527 0.443784 0.046 Uiso 1 1 calc R . . . .
C15 C 0.69335(7) 0.5823(2) 0.72905(10) 0.0392(4) Uani 1 1 d . . . . .
H15 H 0.730007 0.605658 0.753048 0.047 Uiso 1 1 calc R . . . .
C16 C 0.63369(7) -0.0398(2) 0.58275(10) 0.0397(4) Uani 1 1 d . . . . .
H16A H 0.638339 -0.168891 0.593165 0.048 Uiso 1 1 calc R . . . .
H16B H 0.655813 0.029760 0.619341 0.048 Uiso 1 1 calc R . . . .
C17 C 0.65595(8) 0.0047(2) 0.50682(10) 0.0455(4) Uani 1 1 d . . . . .
H17A H 0.685165 0.104108 0.507934 0.055 Uiso 1 1 calc R . . . .
H17B H 0.674917 -0.100856 0.484218 0.055 Uiso 1 1 calc R . . . .
Li1 Li 0.52179(10) 0.3658(3) 0.53043(12) 0.0243(5) Uani 1 1 d . . . . .


_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
S1 C4 1.7681(13) . ?
S1 C8 1.7322(15) . ?
O1 C13 1.4394(18) . ?
O1 C14 1.4394(17) . ?
O1 Li1 1.964(2) . ?
N1 C3 1.3920(16) . ?
N1 C4 1.3117(16) . ?
N1 Li1 2.010(3) . ?
N2 C1 1.3481(16) . ?
N2 Li1 1.963(2) . ?
N2 Li1 2.131(3) 5_666 ?
C1 C2 1.4399(18) . ?
C1 C5 1.4349(19) . ?
C2 C4 1.4527(18) . ?
C2 C9 1.4134(18) . ?
C3 C7 1.3981(19) . ?
C3 C8 1.4032(19) . ?
C5 C6 1.368(2) . ?
C6 C10 1.395(2) . ?
C7 C11 1.385(2) . ?
C8 C12 1.396(2) . ?
C9 C10 1.373(2) . ?
C11 C15 1.396(2) . ?
C12 C15 1.378(2) . ?
C13 C16 1.523(2) . ?
C14 C17 1.516(3) . ?
C16 C17 1.535(3) . ?
Li1 Li1 2.502(5) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C4 89.93(6) . . ?
C13 O1 C14 104.45(11) . . ?
C13 O1 Li1 122.01(11) . . ?
C14 O1 Li1 132.21(11) . . ?
C3 N1 Li1 121.66(11) . . ?
C4 N1 C3 111.66(11) . . ?
C4 N1 Li1 125.88(11) . . ?
C1 N2 Li1 114.81(11) . 5_666 ?
C1 N2 Li1 129.18(11) . . ?
Li1 N2 Li1 75.23(11) . 5_666 ?
N2 C1 C2 122.59(12) . . ?
N2 C1 C5 121.86(12) . . ?
C5 C1 C2 115.50(11) . . ?
C1 C2 C4 122.40(11) . . ?
C9 C2 C1 119.12(12) . . ?
C9 C2 C4 118.47(12) . . ?
N1 C3 C7 124.85(12) . . ?
N1 C3 C8 115.18(12) . . ?
C7 C3 C8 119.96(12) . . ?
N1 C4 S1 113.95(10) . . ?
N1 C4 C2 126.70(12) . . ?
C2 C4 S1 119.34(9) . . ?
C6 C5 C1 123.30(13) . . ?
C5 C6 C10 120.39(13) . . ?
C11 C7 C3 118.27(14) . . ?
C3 C8 S1 109.26(10) . . ?
C12 C8 S1 129.26(12) . . ?
C12 C8 C3 121.47(14) . . ?
C10 C9 C2 122.91(13) . . ?
C9 C10 C6 118.71(13) . . ?
C7 C11 C15 121.19(15) . . ?
C15 C12 C8 117.73(15) . . ?
O1 C13 C16 105.71(12) . . ?
O1 C14 C17 104.32(13) . . ?
C12 C15 C11 121.37(14) . . ?
C13 C16 C17 103.96(13) . . ?
C14 C17 C16 104.02(13) . . ?
O1 Li1 N1 113.77(12) . . ?
O1 Li1 N2 113.79(11) . 5_666 ?
O1 Li1 Li1 148.11(17) . 5_666 ?
N1 Li1 N2 96.81(11) . 5_666 ?
N1 Li1 Li1 96.42(13) . 5_666 ?
N2 Li1 O1 130.11(13) . . ?
N2 Li1 N1 90.80(10) . . ?
N2 Li1 N2 104.77(11) . 5_666 ?
N2 Li1 Li1 49.35(9) 5_666 5_666 ?
N2 Li1 Li1 55.42(9) . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_moa382
_database_code_depnum_ccdc_archive 'CCDC 2217649'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 Cl2 Ho Li N4 O2 S2 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C39.50 H42 Cl2 Ho Li N4 O2 S2 Si'
_chemical_formula_weight         939.75
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.7223(5)
_cell_length_b                   39.088(2)
_cell_length_c                   11.8281(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.411(2)
_cell_angle_gamma                90
_cell_volume                     4029.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0873 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.8798. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34357
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.101
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5455
_reflns_number_total             7143
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+10.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C33 = O3-C44 = O3-C46 = O2-C35
 1.4 with sigma of 0.02
 C45-C44 = C34-C33 = C47-C45 = C36-C34 = C36-C35 = C47-C46
 1.45 with sigma of 0.02
 C38-C39 = C39-C40 = C40-C41 = C41-C42 = C42-C43 = C43-C38
 1.39 with sigma of 0.01
 C44-C35 = C33-C46
 2.35 with sigma of 0.04
 C38-C42 \\sim C38-C40 \\sim C43-C41 \\sim C39-C43 \\sim C40-C42 \\sim C39-C41
 with sigma of 0.04
 C37-C43 \\sim C37-C39
 with sigma of 0.04
3. Restrained planarity
 C37, C38, C39, C40, C41, C42, C43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C39) = Uiso(C40) = Uiso(C41) = Uiso(C42) = Uiso(C38) = Uiso(C43) =
Uiso(C37)
5. Rigid body (RIGU) restrains
 O2, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C38, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=1-FVAR(1)
 Sof(O2)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(1)
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) C39(0.5) H39(0.5)
 C40(0.5) H40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C44(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
7.c Idealised Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
7.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.21397(3) 0.65493(2) 0.62300(2) 0.02415(9) Uani 1 1 d . . . . .
Cl1 Cl -0.07575(17) 0.67188(4) 0.57967(13) 0.0368(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50133(17) 0.67410(4) 0.61565(13) 0.0379(4) Uani 1 1 d . . . . .
S1 S -0.00959(19) 0.65113(4) 0.25969(13) 0.0375(4) Uani 1 1 d . . . . .
S2 S 0.2570(2) 0.73089(4) 0.96192(13) 0.0365(4) Uani 1 1 d . . . . .
Si1 Si 0.2270(2) 0.58233(4) 0.71532(14) 0.0307(4) Uani 1 1 d . . . . .
O1 O -0.3313(5) 0.60118(10) 0.5307(4) 0.0406(11) Uani 1 1 d . . . . .
O2 O -0.279(3) 0.6306(5) 0.7965(18) 0.035(6) Uani 0.37(2) 1 d D U P A 1
O3 O -0.2215(15) 0.6274(3) 0.7906(11) 0.034(3) Uani 0.63(2) 1 d D U P A 2
N1 N 0.2082(5) 0.65429(12) 0.4137(4) 0.0262(10) Uani 1 1 d . . . . .
N2 N 0.1908(5) 0.59871(12) 0.5810(4) 0.0264(11) Uani 1 1 d . . . . .
N3 N 0.2065(5) 0.69666(11) 0.7769(4) 0.0246(11) Uani 1 1 d . . . . .
N4 N 0.2410(5) 0.62186(12) 0.7808(4) 0.0298(12) Uani 1 1 d . . . . .
C1 C 0.2473(6) 0.69237(15) 0.8849(5) 0.0283(14) Uani 1 1 d . . . . .
C2 C 0.2787(6) 0.66056(15) 0.9449(5) 0.0286(14) Uani 1 1 d . . . . .
C3 C 0.1408(7) 0.74449(15) 0.6432(5) 0.0324(15) Uani 1 1 d . . . . .
H3 H 0.125233 0.729772 0.579880 0.039 Uiso 1 1 calc R . . . .
C4 C 0.1539(6) 0.57982(14) 0.4860(5) 0.0259(13) Uani 1 1 d . . . . .
C5 C 0.1231(7) 0.77904(15) 0.6321(5) 0.0323(15) Uani 1 1 d . . . . .
H5 H 0.094903 0.788247 0.559812 0.039 Uiso 1 1 calc R . . . .
C6 C 0.2717(6) 0.62716(15) 0.8937(5) 0.0272(13) Uani 1 1 d . . . . .
C7 C 0.1830(6) 0.73110(14) 0.7511(5) 0.0257(13) Uani 1 1 d . . . . .
C8 C 0.2904(8) 0.71447(15) 0.3933(5) 0.0377(15) Uani 1 1 d . . . . .
H8 H 0.370022 0.712346 0.450117 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3004(7) 0.59916(16) 0.9683(5) 0.0360(16) Uani 1 1 d . . . . .
H9 H 0.295474 0.576700 0.937708 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1533(7) 0.54347(15) 0.4847(5) 0.0358(15) Uani 1 1 d . . . . .
H10 H 0.185173 0.531829 0.552168 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4084(8) 0.55706(17) 0.7229(6) 0.0468(18) Uani 1 1 d . . . . .
H11A H 0.489737 0.570033 0.687513 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.392480 0.535308 0.682944 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.438455 0.552561 0.802302 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.1955(7) 0.68685(14) 0.3656(5) 0.0280(14) Uani 1 1 d . . . . .
C13 C 0.1123(7) 0.63243(15) 0.3629(4) 0.0274(13) Uani 1 1 d . . . . .
C14 C 0.2050(7) 0.75358(15) 0.8412(5) 0.0302(14) Uani 1 1 d . . . . .
C15 C 0.1097(7) 0.59577(15) 0.3802(5) 0.0285(14) Uani 1 1 d . . . . .
C16 C 0.0784(7) 0.69016(15) 0.2814(5) 0.0295(14) Uani 1 1 d . . . . .
C17 C 0.1452(7) 0.80136(16) 0.7243(5) 0.0363(15) Uani 1 1 d . . . . .
H17 H 0.131310 0.825291 0.714340 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3164(7) 0.66310(16) 1.0621(5) 0.0330(15) Uani 1 1 d . . . . .
H18 H 0.323592 0.685141 1.095728 0.040 Uiso 1 1 calc R . . . .
C19 C 0.0601(7) 0.57531(15) 0.2874(5) 0.0370(16) Uani 1 1 d . . . . .
H19 H 0.026163 0.586095 0.218872 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1874(7) 0.78829(15) 0.8297(5) 0.0357(15) Uani 1 1 d . . . . .
H20 H 0.203770 0.803059 0.892882 0.043 Uiso 1 1 calc R . . . .
C21 C 0.1095(8) 0.52423(16) 0.3924(5) 0.0392(16) Uani 1 1 d . . . . .
H21 H 0.113511 0.499969 0.396083 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3346(7) 0.60265(16) 1.0814(5) 0.0367(16) Uani 1 1 d . . . . .
H22 H 0.352396 0.582902 1.126911 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2666(8) 0.74505(17) 0.3366(6) 0.0456(18) Uani 1 1 d . . . . .
H23 H 0.331985 0.763975 0.353352 0.055 Uiso 1 1 calc R . . . .
C24 C 0.0534(7) 0.72126(17) 0.2262(5) 0.0388(16) Uani 1 1 d . . . . .
H24 H -0.026976 0.723621 0.170004 0.047 Uiso 1 1 calc R . . . .
C25 C 0.0660(9) 0.55586(18) 0.7693(6) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.074845 0.554880 0.852115 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.071678 0.532657 0.738407 0.080 Uiso 1 1 calc GR . . . .
H25C H -0.032421 0.566238 0.745582 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.1468(9) 0.74836(17) 0.2545(6) 0.0479(19) Uani 1 1 d . . . . .
H26 H 0.130249 0.769758 0.217894 0.057 Uiso 1 1 calc R . . . .
C27 C -0.2623(8) 0.56830(17) 0.5237(6) 0.0482(18) Uani 1 1 d . . . . .
H27A H -0.266871 0.556123 0.596824 0.058 Uiso 1 1 calc R . . . .
H27B H -0.153559 0.570397 0.503863 0.058 Uiso 1 1 calc R . . . .
C28 C 0.0594(8) 0.54036(16) 0.2936(6) 0.0469(18) Uani 1 1 d . . . . .
H28 H 0.024636 0.527195 0.230015 0.056 Uiso 1 1 calc R . . . .
C29 C 0.3433(8) 0.63455(16) 1.1296(5) 0.0417(17) Uani 1 1 d . . . . .
H29 H 0.367395 0.637049 1.208261 0.050 Uiso 1 1 calc R . . . .
C30 C -0.4070(10) 0.60837(19) 0.4227(6) 0.061(2) Uani 1 1 d . . . . .
H30A H -0.512141 0.616936 0.433526 0.074 Uiso 1 1 calc R . . . .
H30B H -0.349603 0.626093 0.382169 0.074 Uiso 1 1 calc R . . . .
C31 C -0.3534(11) 0.5493(2) 0.4320(7) 0.073(3) Uani 1 1 d . . . . .
H31A H -0.286979 0.533535 0.390335 0.088 Uiso 1 1 calc R . . . .
H31B H -0.438171 0.536037 0.463921 0.088 Uiso 1 1 calc R . . . .
C32 C -0.4128(12) 0.5772(2) 0.3581(7) 0.085(3) Uani 1 1 d . . . . .
H32A H -0.349395 0.579396 0.290984 0.102 Uiso 1 1 calc R . . . .
H32B H -0.519801 0.572263 0.331791 0.102 Uiso 1 1 calc R . . . .
C33 C -0.275(6) 0.6597(6) 0.866(2) 0.095(13) Uani 0.37(2) 1 d D U P A 1
H33A H -0.378450 0.665036 0.892401 0.114 Uiso 0.37(2) 1 calc R . P A 1
H33B H -0.235730 0.679734 0.825416 0.114 Uiso 0.37(2) 1 calc R . P A 1
C34 C -0.174(4) 0.6512(5) 0.960(2) 0.064(10) Uani 0.37(2) 1 d D U P A 1
H34A H -0.206756 0.662725 1.029514 0.077 Uiso 0.37(2) 1 calc R . P A 1
H34B H -0.067877 0.658678 0.945504 0.077 Uiso 0.37(2) 1 calc R . P A 1
C35 C -0.271(4) 0.6041(7) 0.874(2) 0.058(7) Uani 0.37(2) 1 d D U P A 1
H35A H -0.224613 0.583731 0.838890 0.070 Uiso 0.37(2) 1 calc R . P A 1
H35B H -0.375280 0.597917 0.896089 0.070 Uiso 0.37(2) 1 calc R . P A 1
C36 C -0.178(5) 0.6137(5) 0.975(2) 0.071(10) Uani 0.37(2) 1 d D U P A 1
H36A H -0.074192 0.603562 0.974977 0.086 Uiso 0.37(2) 1 calc R . P A 1
H36B H -0.228385 0.607217 1.045244 0.086 Uiso 0.37(2) 1 calc R . P A 1
C44 C -0.143(2) 0.6527(5) 0.8564(10) 0.078(7) Uani 0.63(2) 1 d D U P A 2
H44A H -0.191319 0.675304 0.841670 0.093 Uiso 0.63(2) 1 calc R . P A 2
H44B H -0.034964 0.653929 0.835176 0.093 Uiso 0.63(2) 1 calc R . P A 2
C45 C -0.150(3) 0.6445(8) 0.9732(15) 0.149(15) Uani 0.63(2) 1 d D U P A 2
H45A H -0.056280 0.632267 1.000078 0.179 Uiso 0.63(2) 1 calc R . P A 2
H45B H -0.161178 0.665483 1.018918 0.179 Uiso 0.63(2) 1 calc R . P A 2
C46 C -0.328(2) 0.6128(7) 0.8642(14) 0.108(9) Uani 0.63(2) 1 d D U P A 2
H46A H -0.326798 0.587527 0.857387 0.130 Uiso 0.63(2) 1 calc R . P A 2
H46B H -0.432616 0.621051 0.844383 0.130 Uiso 0.63(2) 1 calc R . P A 2
C47 C -0.281(3) 0.6231(7) 0.9821(13) 0.121(10) Uani 0.63(2) 1 d D U P A 2
H47A H -0.365385 0.635773 1.017124 0.145 Uiso 0.63(2) 1 calc R . P A 2
H47B H -0.255664 0.602772 1.028895 0.145 Uiso 0.63(2) 1 calc R . P A 2
Li01 Li -0.2836(13) 0.6378(3) 0.6338(9) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.254(2) 0.4910(5) 1.0474(17) 0.091(2) Uiso 0.5 1 d D U P B -1
H37A H 0.200009 0.478678 0.985458 0.137 Uiso 0.5 1 calc R . P B -1
H37B H 0.202920 0.512999 1.059285 0.137 Uiso 0.5 1 calc R . P B -1
H37C H 0.251698 0.477353 1.116816 0.137 Uiso 0.5 1 calc R . P B -1
C38 C 0.4172(17) 0.4971(4) 1.0178(14) 0.091(2) Uiso 0.5 1 d D U P B -1
C39 C 0.4801(18) 0.4859(6) 0.9208(17) 0.091(2) Uiso 0.5 1 d D U P B -1
H39 H 0.421295 0.473144 0.865974 0.110 Uiso 0.5 1 calc R . P B -1
C40 C 0.6342(17) 0.4937(5) 0.9053(14) 0.091(2) Uiso 0.5 1 d D U P B -1
H40 H 0.681860 0.486637 0.838411 0.110 Uiso 0.5 1 calc R . P B -1
C41 C 0.718(2) 0.5121(6) 0.9890(15) 0.091(2) Uiso 0.5 1 d D U P B -1
H41 H 0.823486 0.516755 0.978462 0.110 Uiso 0.5 1 calc R . P B -1
C42 C 0.6530(18) 0.5235(5) 1.0851(14) 0.091(2) Uiso 0.5 1 d D U P B -1
H42 H 0.709706 0.536584 1.140051 0.110 Uiso 0.5 1 calc R . P B -1
C43 C 0.5020(19) 0.5151(6) 1.0988(17) 0.091(2) Uiso 0.5 1 d D U P B -1
H43 H 0.454621 0.521978 1.165994 0.110 Uiso 0.5 1 calc R . P B -1


_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
Ho1 Cl1 2.6416(15) . ?
Ho1 Cl2 2.6210(15) . ?
Ho1 Si1 3.0409(17) . ?
Ho1 N1 2.474(4) . ?
Ho1 N2 2.260(5) . ?
Ho1 N3 2.447(4) . ?
Ho1 N4 2.274(5) . ?
Cl1 Li01 2.359(11) . ?
Cl2 Li01 2.354(11) 1_655 ?
S1 C13 1.745(6) . ?
S1 C16 1.722(6) . ?
S2 C1 1.760(6) . ?
S2 C14 1.725(6) . ?
Si1 N2 1.729(5) . ?
Si1 N4 1.730(5) . ?
Si1 C11 1.865(7) . ?
Si1 C25 1.877(7) . ?
O1 C27 1.423(7) . ?
O1 C30 1.441(7) . ?
O1 Li01 1.916(11) . ?
O2 C33 1.406(17) . ?
O2 C35 1.385(18) . ?
O2 Li01 1.94(2) . ?
O3 C44 1.415(13) . ?
O3 C46 1.417(14) . ?
O3 Li01 1.953(16) . ?
N1 C12 1.397(7) . ?
N1 C13 1.322(7) . ?
N2 C4 1.372(7) . ?
N3 C1 1.323(7) . ?
N3 C7 1.393(7) . ?
N4 C6 1.366(7) . ?
C1 C2 1.452(8) . ?
C2 C6 1.439(8) . ?
C2 C18 1.415(7) . ?
C3 C5 1.365(8) . ?
C3 C7 1.414(8) . ?
C4 C10 1.421(8) . ?
C4 C15 1.436(8) . ?
C5 C17 1.404(8) . ?
C6 C9 1.422(8) . ?
C7 C14 1.388(8) . ?
C8 C12 1.391(8) . ?
C8 C23 1.382(8) . ?
C9 C22 1.365(8) . ?
C10 C21 1.367(8) . ?
C12 C16 1.402(8) . ?
C13 C15 1.448(8) . ?
C14 C20 1.372(8) . ?
C15 C19 1.411(8) . ?
C16 C24 1.393(8) . ?
C17 C20 1.383(8) . ?
C18 C29 1.386(8) . ?
C19 C28 1.368(8) . ?
C21 C28 1.383(9) . ?
C22 C29 1.372(8) . ?
C23 C26 1.402(9) . ?
C24 C26 1.370(9) . ?
C27 C31 1.512(10) . ?
C30 C32 1.438(10) . ?
C31 C32 1.479(10) . ?
C33 C34 1.426(19) . ?
C34 C36 1.474(18) . ?
C35 C36 1.460(18) . ?
C44 C45 1.423(16) . ?
C45 C47 1.421(17) . ?
C46 C47 1.491(15) . ?
C37 C38 1.50(2) . ?
C38 C39 1.365(9) . ?
C38 C43 1.378(9) . ?
C39 C40 1.399(10) . ?
C40 C41 1.404(10) . ?
C41 C42 1.367(10) . ?
C42 C43 1.373(10) . ?

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
Cl1 Ho1 Si1 108.94(5) . . ?
Cl2 Ho1 Cl1 146.12(5) . . ?
Cl2 Ho1 Si1 104.92(5) . . ?
N1 Ho1 Cl1 80.17(11) . . ?
N1 Ho1 Cl2 87.08(11) . . ?
N1 Ho1 Si1 110.41(11) . . ?
N2 Ho1 Cl1 97.18(12) . . ?
N2 Ho1 Cl2 110.35(13) . . ?
N2 Ho1 Si1 34.23(11) . . ?
N2 Ho1 N1 76.85(15) . . ?
N2 Ho1 N3 143.76(16) . . ?
N2 Ho1 N4 68.46(16) . . ?
N3 Ho1 Cl1 85.52(11) . . ?
N3 Ho1 Cl2 83.66(11) . . ?
N3 Ho1 Si1 110.90(11) . . ?
N3 Ho1 N1 138.67(15) . . ?
N4 Ho1 Cl1 111.52(13) . . ?
N4 Ho1 Cl2 97.10(13) . . ?
N4 Ho1 Si1 34.31(12) . . ?
N4 Ho1 N1 144.33(16) . . ?
N4 Ho1 N3 76.91(16) . . ?
Li01 Cl1 Ho1 123.1(3) . . ?
Li01 Cl2 Ho1 125.8(3) 1_655 . ?
C16 S1 C13 90.7(3) . . ?
C14 S2 C1 90.4(3) . . ?
N2 Si1 Ho1 47.32(15) . . ?
N2 Si1 N4 95.0(2) . . ?
N2 Si1 C11 111.2(3) . . ?
N2 Si1 C25 114.0(3) . . ?
N4 Si1 Ho1 47.80(16) . . ?
N4 Si1 C11 114.1(3) . . ?
N4 Si1 C25 112.3(3) . . ?
C11 Si1 Ho1 122.0(2) . . ?
C11 Si1 C25 109.7(3) . . ?
C25 Si1 Ho1 128.3(3) . . ?
C27 O1 C30 107.7(5) . . ?
C27 O1 Li01 129.1(5) . . ?
C30 O1 Li01 119.9(5) . . ?
C33 O2 Li01 117.7(17) . . ?
C35 O2 C33 102(2) . . ?
C35 O2 Li01 139.8(19) . . ?
C44 O3 C46 104.8(13) . . ?
C44 O3 Li01 118.9(10) . . ?
C46 O3 Li01 120.3(13) . . ?
C12 N1 Ho1 113.4(3) . . ?
C13 N1 Ho1 116.6(4) . . ?
C13 N1 C12 111.5(5) . . ?
Si1 N2 Ho1 98.5(2) . . ?
C4 N2 Ho1 136.0(4) . . ?
C4 N2 Si1 125.5(4) . . ?
C1 N3 Ho1 128.3(4) . . ?
C1 N3 C7 111.4(5) . . ?
C7 N3 Ho1 119.3(3) . . ?
Si1 N4 Ho1 97.9(2) . . ?
C6 N4 Ho1 136.5(4) . . ?
C6 N4 Si1 125.4(4) . . ?
N3 C1 S2 113.4(4) . . ?
N3 C1 C2 128.2(5) . . ?
C2 C1 S2 118.4(4) . . ?
C6 C2 C1 124.5(5) . . ?
C18 C2 C1 116.8(5) . . ?
C18 C2 C6 118.7(5) . . ?
C5 C3 C7 118.5(5) . . ?
N2 C4 C10 123.2(5) . . ?
N2 C4 C15 121.7(5) . . ?
C10 C4 C15 115.1(5) . . ?
C3 C5 C17 121.9(6) . . ?
N4 C6 C2 123.5(5) . . ?
N4 C6 C9 120.8(5) . . ?
C9 C6 C2 115.7(5) . . ?
N3 C7 C3 125.8(5) . . ?
C14 C7 N3 115.5(5) . . ?
C14 C7 C3 118.7(5) . . ?
C23 C8 C12 118.8(6) . . ?
C22 C9 C6 123.9(6) . . ?
C21 C10 C4 124.0(6) . . ?
N1 C12 C16 114.6(5) . . ?
C8 C12 N1 125.1(5) . . ?
C8 C12 C16 120.3(5) . . ?
N1 C13 S1 113.7(4) . . ?
N1 C13 C15 126.1(5) . . ?
C15 C13 S1 120.0(4) . . ?
C7 C14 S2 109.4(4) . . ?
C20 C14 S2 128.0(5) . . ?
C20 C14 C7 122.6(5) . . ?
C4 C15 C13 123.2(5) . . ?
C19 C15 C4 119.6(5) . . ?
C19 C15 C13 117.2(5) . . ?
C12 C16 S1 109.3(4) . . ?
C24 C16 S1 130.0(5) . . ?
C24 C16 C12 120.6(6) . . ?
C20 C17 C5 119.6(6) . . ?
C29 C18 C2 122.3(6) . . ?
C28 C19 C15 121.8(6) . . ?
C14 C20 C17 118.6(5) . . ?
C10 C21 C28 119.5(6) . . ?
C9 C22 C29 120.3(6) . . ?
C8 C23 C26 120.5(7) . . ?
C26 C24 C16 118.7(6) . . ?
C24 C26 C23 121.1(6) . . ?
O1 C27 C31 106.0(5) . . ?
C19 C28 C21 119.9(6) . . ?
C22 C29 C18 119.1(6) . . ?
C32 C30 O1 108.1(6) . . ?
C32 C31 C27 102.8(6) . . ?
C30 C32 C31 107.9(7) . . ?
O2 C33 C34 105.6(19) . . ?
C33 C34 C36 107.7(19) . . ?
O2 C35 C36 111(2) . . ?
C35 C36 C34 100.2(19) . . ?
O3 C44 C45 109.7(14) . . ?
C47 C45 C44 105.7(14) . . ?
O3 C46 C47 107.8(14) . . ?
C45 C47 C46 106.1(14) . . ?
Cl2 Li01 Cl1 104.7(4) 1_455 . ?
O1 Li01 Cl1 113.4(5) . . ?
O1 Li01 Cl2 104.0(5) . 1_455 ?
O1 Li01 O2 121.1(8) . . ?
O1 Li01 O3 119.5(7) . . ?
O2 Li01 Cl1 111.5(9) . . ?
O2 Li01 Cl2 99.3(8) . 1_455 ?
O3 Li01 Cl1 101.0(6) . . ?
C39 C38 C37 124.3(13) . . ?
C39 C38 C43 121.7(13) . . ?
C43 C38 C37 114.0(12) . . ?
C38 C39 C40 117.5(13) . . ?
C39 C40 C41 119.7(14) . . ?
C42 C41 C40 122.0(14) . . ?
C41 C42 C43 117.1(14) . . ?
C42 C43 C38 121.9(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa219
_database_code_depnum_ccdc_archive 'CCDC 2217650'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N4 S2 Si'
_chemical_formula_sum            'C28 H24 N4 S2 Si'
_chemical_formula_weight         508.72
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.4530(9)
_cell_length_b                   11.5979(5)
_cell_length_c                   19.0911(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.782(2)
_cell_angle_gamma                90
_cell_volume                     4991.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0627 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.8791. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.320
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4454
_reflns_number_total             5102
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+8.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.73552(3) 0.25195(5) 0.17047(4) 0.02404(16) Uani 1 1 d . . . . .
S2 S 0.66316(3) 0.81472(6) 0.46262(3) 0.02687(17) Uani 1 1 d . . . . .
Si1 Si 0.53683(3) 0.59244(5) 0.12946(4) 0.01696(16) Uani 1 1 d . . . . .
N1 N 0.62298(8) 0.29712(16) 0.10851(11) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.58311(8) 0.52268(17) 0.09286(11) 0.0175(4) Uani 1 1 d D . . . .
H2 H 0.5778(11) 0.4502(15) 0.0917(14) 0.021 Uiso 1 1 d DR . . . .
N3 N 0.60290(8) 0.83401(17) 0.31753(11) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.57898(9) 0.64593(18) 0.21963(11) 0.0201(4) Uani 1 1 d D . . . .
H4 H 0.5735(11) 0.7158(16) 0.2282(15) 0.024 Uiso 1 1 d DR . . . .
C1 C 0.67485(10) 0.34504(19) 0.12701(12) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.68558(9) 0.46690(19) 0.11603(12) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.64075(9) 0.55166(19) 0.10255(12) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.60118(10) 0.9417(2) 0.34929(13) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.64273(10) 0.6388(2) 0.35550(13) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.63313(10) 0.7594(2) 0.36917(13) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.62803(11) 0.1814(2) 0.12777(13) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.74242(10) 0.5016(2) 0.12313(13) 0.0206(5) Uani 1 1 d . . . . .
H8 H 0.772117 0.444659 0.130682 0.025 Uiso 1 1 calc R . . . .
C9 C 0.61644(10) 0.5865(2) 0.28280(13) 0.0202(5) Uani 1 1 d . . . . .
C10 C 0.65654(10) 0.6670(2) 0.10052(13) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.627490 0.725174 0.093067 0.025 Uiso 1 1 calc R . . . .
C11 C 0.62829(10) 0.4691(2) 0.27675(14) 0.0244(5) Uani 1 1 d . . . . .
H11 H 0.611710 0.432914 0.228402 0.029 Uiso 1 1 calc R . . . .
C12 C 0.63122(10) 0.9472(2) 0.42857(14) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.68637(11) 0.1403(2) 0.16221(13) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.49835(11) 0.7200(2) 0.07414(14) 0.0251(6) Uani 1 1 d . . . . .
H14A H 0.526761 0.767648 0.062327 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.481195 0.765167 0.103984 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.466697 0.694727 0.026776 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.71300(11) 0.6986(2) 0.10902(14) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.722314 0.777941 0.107740 0.029 Uiso 1 1 calc R . . . .
C16 C 0.75641(10) 0.6160(2) 0.11944(14) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.795088 0.637787 0.123955 0.030 Uiso 1 1 calc R . . . .
C17 C 0.67853(11) 0.5703(2) 0.41707(14) 0.0282(6) Uani 1 1 d . . . . .
H17 H 0.696367 0.604942 0.465772 0.034 Uiso 1 1 calc R . . . .
C18 C 0.69858(13) 0.0260(2) 0.18604(14) 0.0295(6) Uani 1 1 d . . . . .
H18 H 0.738205 -0.001394 0.208963 0.035 Uiso 1 1 calc R . . . .
C19 C 0.58075(12) 0.1065(2) 0.11630(15) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.540948 0.132432 0.092390 0.035 Uiso 1 1 calc R . . . .
C20 C 0.57315(11) 1.0393(2) 0.30960(15) 0.0286(6) Uani 1 1 d . . . . .
H20 H 0.552944 1.036781 0.255938 0.034 Uiso 1 1 calc R . . . .
C21 C 0.57488(11) 1.1403(2) 0.34886(16) 0.0327(6) Uani 1 1 d . . . . .
H21 H 0.555812 1.207520 0.322035 0.039 Uiso 1 1 calc R . . . .
C22 C 0.59302(14) -0.0062(2) 0.14039(16) 0.0351(7) Uani 1 1 d . . . . .
H22 H 0.561149 -0.057878 0.133148 0.042 Uiso 1 1 calc R . . . .
C23 C 0.63277(12) 1.0485(2) 0.46834(15) 0.0318(6) Uani 1 1 d . . . . .
H23 H 0.652792 1.051454 0.522020 0.038 Uiso 1 1 calc R . . . .
C24 C 0.60462(12) 1.1440(3) 0.42800(16) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.605322 1.213971 0.454230 0.043 Uiso 1 1 calc R . . . .
C25 C 0.66304(11) 0.4049(2) 0.33841(15) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.669529 0.325480 0.332247 0.035 Uiso 1 1 calc R . . . .
C26 C 0.48375(11) 0.4776(2) 0.12893(16) 0.0285(6) Uani 1 1 d . . . . .
H26A H 0.461006 0.453014 0.076536 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.456583 0.507506 0.151178 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.505646 0.411651 0.158812 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.65105(14) -0.0457(2) 0.17507(15) 0.0338(7) Uani 1 1 d . . . . .
H27 H 0.658029 -0.123614 0.191503 0.041 Uiso 1 1 calc R . . . .
C28 C 0.68872(12) 0.4554(2) 0.40962(16) 0.0332(6) Uani 1 1 d . . . . .
H28 H 0.712875 0.411361 0.452369 0.040 Uiso 1 1 calc R . . . .


_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
S1 C1 1.761(2) . ?
S1 C13 1.732(3) . ?
S2 C6 1.766(2) . ?
S2 C12 1.732(3) . ?
Si1 N2 1.7423(19) . ?
Si1 N4 1.742(2) . ?
Si1 C14 1.849(2) . ?
Si1 C26 1.857(3) . ?
N1 C1 1.302(3) . ?
N1 C7 1.384(3) . ?
N2 C3 1.390(3) . ?
N3 C4 1.396(3) . ?
N3 C6 1.305(3) . ?
N4 C9 1.383(3) . ?
C1 C2 1.467(3) . ?
C2 C3 1.420(3) . ?
C2 C8 1.402(3) . ?
C3 C10 1.397(3) . ?
C4 C12 1.405(3) . ?
C4 C20 1.387(4) . ?
C5 C6 1.459(3) . ?
C5 C9 1.420(3) . ?
C5 C17 1.408(3) . ?
C7 C13 1.403(3) . ?
C7 C19 1.394(3) . ?
C8 C16 1.379(3) . ?
C9 C11 1.407(3) . ?
C10 C15 1.376(3) . ?
C11 C25 1.374(3) . ?
C12 C23 1.391(4) . ?
C13 C18 1.396(3) . ?
C15 C16 1.386(3) . ?
C17 C28 1.373(4) . ?
C18 C27 1.377(4) . ?
C19 C22 1.379(4) . ?
C20 C21 1.382(4) . ?
C21 C24 1.401(4) . ?
C22 C27 1.391(4) . ?
C23 C24 1.373(4) . ?
C25 C28 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 S1 C1 89.27(11) . . ?
C12 S2 C6 89.55(12) . . ?
N2 Si1 N4 109.51(9) . . ?
N2 Si1 C14 114.10(11) . . ?
N2 Si1 C26 103.05(11) . . ?
N4 Si1 C14 104.78(10) . . ?
N4 Si1 C26 113.92(12) . . ?
C14 Si1 C26 111.75(12) . . ?
C1 N1 C7 111.37(19) . . ?
C3 N2 Si1 128.09(16) . . ?
C6 N3 C4 111.62(19) . . ?
C9 N4 Si1 128.52(17) . . ?
N1 C1 S1 114.86(17) . . ?
N1 C1 C2 125.6(2) . . ?
C2 C1 S1 119.55(16) . . ?
C3 C2 C1 121.63(19) . . ?
C8 C2 C1 119.2(2) . . ?
C8 C2 C3 119.1(2) . . ?
N2 C3 C2 121.9(2) . . ?
N2 C3 C10 120.3(2) . . ?
C10 C3 C2 117.7(2) . . ?
N3 C4 C12 114.7(2) . . ?
C20 C4 N3 125.8(2) . . ?
C20 C4 C12 119.5(2) . . ?
C9 C5 C6 122.8(2) . . ?
C17 C5 C6 118.9(2) . . ?
C17 C5 C9 118.3(2) . . ?
N3 C6 S2 114.52(18) . . ?
N3 C6 C5 125.7(2) . . ?
C5 C6 S2 119.74(18) . . ?
N1 C7 C13 115.1(2) . . ?
N1 C7 C19 125.4(2) . . ?
C19 C7 C13 119.5(2) . . ?
C16 C8 C2 121.8(2) . . ?
N4 C9 C5 122.4(2) . . ?
N4 C9 C11 119.9(2) . . ?
C11 C9 C5 117.6(2) . . ?
C15 C10 C3 121.9(2) . . ?
C25 C11 C9 122.2(2) . . ?
C4 C12 S2 109.60(19) . . ?
C23 C12 S2 129.1(2) . . ?
C23 C12 C4 121.3(2) . . ?
C7 C13 S1 109.41(18) . . ?
C18 C13 S1 128.8(2) . . ?
C18 C13 C7 121.7(2) . . ?
C10 C15 C16 120.6(2) . . ?
C8 C16 C15 118.8(2) . . ?
C28 C17 C5 122.7(2) . . ?
C27 C18 C13 117.5(2) . . ?
C22 C19 C7 118.6(3) . . ?
C21 C20 C4 119.4(2) . . ?
C20 C21 C24 120.3(3) . . ?
C19 C22 C27 121.4(3) . . ?
C24 C23 C12 118.3(2) . . ?
C23 C24 C21 121.2(3) . . ?
C11 C25 C28 120.4(3) . . ?
C18 C27 C22 121.3(2) . . ?
C17 C28 C25 118.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa391
_database_code_depnum_ccdc_archive 'CCDC 2217651'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54 Li2 N4 O4 S2 Si'
_chemical_formula_sum            'C44 H54 Li2 N4 O4 S2 Si'
_chemical_formula_weight         809.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.2687(5)
_cell_length_b                   23.7559(9)
_cell_length_c                   25.5065(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8645.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0930 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.9474. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.685
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13024
_reflns_number_total             16400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         16400
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+4.5490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(12)
 0.37(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C33_1) \\sim Ueq, Uanis(C43_1) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C10_1, C13_1, C32_1, C33_1, C43_1, C34_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H19C)=Sof(H19D)=Sof(H25C)=Sof(H25D)=Sof(C44)=Sof(H44A)=Sof(H44B)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(H25A)=Sof(H25B)=Sof(C45)=Sof(H45A)=Sof(H45B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C19(H19C,H19D), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B), C25(H25C,H25D), C25(H25A,H25B), C27(H27A,H27B),
  C31(H31A,H31B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B),
 C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C18(H18), C21(H21), C23(H23),
 C24(H24), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
  C43(H43), C1(H1), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C17(H17), C18(H18), C20(H20), C33(H33), C35(H35), C37(H37), C38(H38),
  C39(H39)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1_1 S 0.92707(11) 0.57614(6) 0.53924(6) 0.0371(4) Uani 1 1 d . . . . .
S2_1 S 1.06966(12) 0.58442(6) 0.95905(7) 0.0439(4) Uani 1 1 d . . . . .
Si1_1 Si 0.99467(9) 0.43083(8) 0.75273(6) 0.0332(4) Uani 1 1 d . . . . .
O1_1 O 0.7523(2) 0.42126(16) 0.66664(18) 0.0316(10) Uani 1 1 d . . . . .
O2_1 O 0.9464(3) 0.36133(19) 0.61501(18) 0.0437(11) Uani 1 1 d . . . . .
O3_1 O 1.0625(3) 0.37179(18) 0.89104(17) 0.0424(11) Uani 1 1 d . . . . .
O4_1 O 1.2498(2) 0.43069(16) 0.83016(17) 0.0299(9) Uani 1 1 d . . . . .
N1_1 N 0.8837(3) 0.48685(18) 0.59265(17) 0.0255(10) Uani 1 1 d . . . . .
N2_1 N 0.9777(3) 0.46512(19) 0.69415(18) 0.0261(10) Uani 1 1 d . . . . .
N3_1 N 1.1170(3) 0.49647(19) 0.90589(18) 0.0298(11) Uani 1 1 d . . . . .
N4_1 N 1.0168(3) 0.4696(2) 0.80786(19) 0.0302(11) Uani 1 1 d . . . . .
C1_1 C 1.1773(4) 0.4995(2) 0.9477(2) 0.0269(12) Uani 1 1 d . . . . .
C2_1 C 1.1628(4) 0.5451(2) 0.9820(2) 0.0353(14) Uani 1 1 d . . . . .
C3_1 C 0.8215(4) 0.4907(2) 0.5506(2) 0.0248(11) Uani 1 1 d . . . . .
C4_1 C 0.8335(4) 0.5368(2) 0.5170(2) 0.0289(13) Uani 1 1 d . . . . .
C5_1 C 1.0197(4) 0.5385(2) 0.62862(19) 0.0312(13) Uani 1 1 d . . . . .
C6_1 C 1.0348(4) 0.5063(2) 0.6765(2) 0.0317(13) Uani 1 1 d . . . . .
C7_1 C 1.0545(4) 0.5381(2) 0.9058(2) 0.0307(13) Uani 1 1 d . . . . .
C8_1 C 0.6843(5) 0.3764(2) 0.6691(2) 0.0322(14) Uani 1 1 d . . . . .
H8A_1 H 0.701495 0.349293 0.696992 0.039 Uiso 1 1 calc R . . . .
H8B_1 H 0.681957 0.356043 0.635273 0.039 Uiso 1 1 calc R . . . .
C9_1 C 0.9451(4) 0.5292(2) 0.5924(2) 0.0290(12) Uani 1 1 d . . . . .
C10_1 C 0.9620(4) 0.5129(3) 0.8239(2) 0.0404(15) Uani 1 1 d . U . . .
C11_1 C 0.7766(5) 0.5449(3) 0.4740(2) 0.0363(14) Uani 1 1 d . . . . .
H11_1 H 0.785867 0.576575 0.451926 0.044 Uiso 1 1 calc R . . . .
C12_1 C 0.7076(4) 0.5076(3) 0.4633(2) 0.0382(14) Uani 1 1 d . . . . .
H12_1 H 0.669076 0.512508 0.433280 0.046 Uiso 1 1 calc R . . . .
C13_1 C 0.9796(4) 0.5464(3) 0.8697(2) 0.0409(16) Uani 1 1 d . U . . .
C14_1 C 0.6932(4) 0.4614(3) 0.4972(2) 0.0322(13) Uani 1 1 d . . . . .
H14_1 H 0.643809 0.435665 0.490108 0.039 Uiso 1 1 calc R . . . .
C15_1 C 1.2876(5) 0.5151(3) 1.0364(3) 0.0457(17) Uani 1 1 d . . . . .
H15_1 H 1.325131 0.519680 1.066900 0.055 Uiso 1 1 calc R . . . .
C16_1 C 1.3137(5) 0.3844(3) 0.8227(3) 0.0396(16) Uani 1 1 d . . . . .
H16A_1 H 1.281159 0.352512 0.805582 0.048 Uiso 1 1 calc R . . . .
H16B_1 H 1.338410 0.371467 0.856893 0.048 Uiso 1 1 calc R . . . .
C17_1 C 0.5916(4) 0.4022(3) 0.6808(3) 0.0524(17) Uani 1 1 d . . . . .
H17A_1 H 0.552292 0.377057 0.702537 0.063 Uiso 1 1 calc R . . . .
H17B_1 H 0.557362 0.411852 0.648204 0.063 Uiso 1 1 calc R . . . .
C18_1 C 1.3032(5) 0.4691(3) 1.0027(3) 0.0375(15) Uani 1 1 d . . . . .
H18_1 H 1.351608 0.442933 1.010482 0.045 Uiso 1 1 calc R . . . .
C19_1 C 1.3923(4) 0.4053(3) 0.7885(3) 0.0497(15) Uani 1 1 d . . . . .
H19C_1 H 1.452093 0.406769 0.808221 0.060 Uiso 0.46(2) 1 calc R . P A 2
H19D_1 H 1.400494 0.380951 0.757351 0.060 Uiso 0.46(2) 1 calc R . P A 2
H19A_1 H 1.376363 0.402816 0.750845 0.060 Uiso 0.54(2) 1 calc R . P A 1
H19B_1 H 1.451353 0.384556 0.795243 0.060 Uiso 0.54(2) 1 calc R . P A 1
C20_1 C 1.0989(5) 0.3303(3) 0.9260(3) 0.0427(15) Uani 1 1 d . . . . .
H20A_1 H 1.120724 0.348007 0.958981 0.051 Uiso 1 1 calc R . . . .
H20B_1 H 1.151972 0.309994 0.909754 0.051 Uiso 1 1 calc R . . . .
C21_1 C 1.2189(5) 0.5528(3) 1.0255(3) 0.0472(17) Uani 1 1 d . . . . .
H21_1 H 1.209470 0.584445 1.047674 0.057 Uiso 1 1 calc R . . . .
C22_1 C 0.7082(5) 0.4727(3) 0.6827(3) 0.0423(16) Uani 1 1 d . . . . .
H22A_1 H 0.692492 0.496114 0.651799 0.051 Uiso 1 1 calc R . . . .
H22B_1 H 0.750114 0.494466 0.706014 0.051 Uiso 1 1 calc R . . . .
C23_1 C 0.7494(4) 0.4530(2) 0.5404(3) 0.0302(14) Uani 1 1 d . . . . .
H23_1 H 0.739067 0.421819 0.562886 0.036 Uiso 1 1 calc R . . . .
C24_1 C 1.1165(5) 0.5227(3) 0.7053(2) 0.057(2) Uani 1 1 d . . . . .
H24_1 H 1.129055 0.503219 0.737113 0.069 Uiso 1 1 calc R . . . .
C25_1 C 1.2963(5) 0.4819(3) 0.8152(3) 0.0455(17) Uani 1 1 d . . . . .
H25C_1 H 1.330767 0.498821 0.844979 0.055 Uiso 0.46(2) 1 calc R . P A 2
H25D_1 H 1.251723 0.509822 0.800775 0.055 Uiso 0.46(2) 1 calc R . P A 2
H25A_1 H 1.289103 0.510765 0.842896 0.055 Uiso 0.54(2) 1 calc R . P A 1
H25B_1 H 1.269362 0.496780 0.782216 0.055 Uiso 0.54(2) 1 calc R . P A 1
C26_1 C 1.0830(5) 0.5830(3) 0.6166(2) 0.059(2) Uani 1 1 d . . . . .
H26_1 H 1.071331 0.604608 0.585953 0.071 Uiso 1 1 calc R . . . .
C27_1 C 0.9111(5) 0.3275(4) 0.5739(3) 0.054(2) Uani 1 1 d . . . . .
H27A_1 H 0.884178 0.351379 0.545878 0.064 Uiso 1 1 calc R . . . .
H27B_1 H 0.861479 0.302084 0.587171 0.064 Uiso 1 1 calc R . . . .
C28_1 C 1.0939(5) 0.3784(3) 0.7489(3) 0.066(2) Uani 1 1 d . . . . .
H28A_1 H 1.079644 0.350101 0.722110 0.099 Uiso 1 1 calc GR . . . .
H28B_1 H 1.101468 0.359884 0.782975 0.099 Uiso 1 1 calc GR . . . .
H28C_1 H 1.151989 0.398010 0.739651 0.099 Uiso 1 1 calc GR . . . .
C29_1 C 1.2492(4) 0.4616(2) 0.9586(3) 0.0323(14) Uani 1 1 d . . . . .
H29_1 H 1.260814 0.430806 0.935697 0.039 Uiso 1 1 calc R . . . .
C30_1 C 1.1586(6) 0.5967(4) 0.6461(2) 0.082(3) Uani 1 1 d . . . . .
H30_1 H 1.197806 0.627523 0.636998 0.099 Uiso 1 1 calc R . . . .
C31_1 C 1.0777(5) 0.3247(5) 0.5751(4) 0.085(3) Uani 1 1 d . . . . .
H31A_1 H 1.112774 0.300348 0.599742 0.102 Uiso 1 1 calc R . . . .
H31B_1 H 1.120366 0.336571 0.546537 0.102 Uiso 1 1 calc R . . . .
C32_1 C 0.9168(5) 0.5923(3) 0.8805(2) 0.065(2) Uani 1 1 d . U . . .
H32_1 H 0.930096 0.615395 0.909995 0.077 Uiso 1 1 calc R . . . .
C33_1 C 0.8407(6) 0.6050(4) 0.8517(3) 0.089(3) Uani 1 1 d . U . . .
H33_1 H 0.802206 0.636269 0.860439 0.107 Uiso 1 1 calc R . . . .
C34_1 C 0.8805(6) 0.5292(4) 0.7951(3) 0.081(3) Uani 1 1 d . U . . .
H34_1 H 0.867923 0.509205 0.763617 0.097 Uiso 1 1 calc R . . . .
C35_1 C 1.1770(6) 0.5635(4) 0.6910(2) 0.079(3) Uani 1 1 d . . . . .
H35_1 H 1.232098 0.569979 0.711009 0.095 Uiso 1 1 calc R . . . .
C36_1 C 1.0182(6) 0.2905(3) 0.9367(4) 0.068(2) Uani 1 1 d . . . . .
H36A_1 H 1.016694 0.279122 0.973992 0.082 Uiso 1 1 calc R . . . .
H36B_1 H 1.022643 0.256435 0.914493 0.082 Uiso 1 1 calc R . . . .
C37_1 C 0.9321(5) 0.3255(4) 0.9224(4) 0.078(3) Uani 1 1 d . . . . .
H37A_1 H 0.898284 0.308565 0.892437 0.093 Uiso 1 1 calc R . . . .
H37B_1 H 0.888776 0.328396 0.952578 0.093 Uiso 1 1 calc R . . . .
C38_1 C 0.8878(5) 0.3848(3) 0.7626(3) 0.080(3) Uani 1 1 d . . . . .
H38A_1 H 0.832730 0.408540 0.768593 0.120 Uiso 1 1 calc GR . . . .
H38B_1 H 0.897647 0.360322 0.793108 0.120 Uiso 1 1 calc GR . . . .
H38C_1 H 0.877840 0.361570 0.731363 0.120 Uiso 1 1 calc GR . . . .
C39_1 C 0.6210(5) 0.4555(3) 0.7112(3) 0.0490(17) Uani 1 1 d . . . . .
H39A_1 H 0.572272 0.485071 0.709215 0.059 Uiso 1 1 calc R . . . .
H39B_1 H 0.634209 0.446863 0.748460 0.059 Uiso 1 1 calc R . . . .
C40_1 C 0.9929(5) 0.2937(3) 0.5530(3) 0.065(2) Uani 1 1 d . . . . .
H40A_1 H 0.993673 0.293734 0.514209 0.078 Uiso 1 1 calc R . . . .
H40B_1 H 0.990666 0.254379 0.565705 0.078 Uiso 1 1 calc R . . . .
C41_1 C 0.9685(5) 0.3799(3) 0.9087(3) 0.068(2) Uani 1 1 d . . . . .
H41A_1 H 0.930173 0.396977 0.880536 0.081 Uiso 1 1 calc R . . . .
H41B_1 H 0.967472 0.405148 0.939504 0.081 Uiso 1 1 calc R . . . .
C42_1 C 1.0413(5) 0.3702(4) 0.6003(4) 0.100(4) Uani 1 1 d . . . . .
H42A_1 H 1.045219 0.403522 0.577120 0.120 Uiso 1 1 calc R . . . .
H42B_1 H 1.078975 0.378080 0.632103 0.120 Uiso 1 1 calc R . . . .
C43_1 C 0.8196(7) 0.5706(4) 0.8084(3) 0.102(3) Uani 1 1 d . U . . .
H43_1 H 0.763683 0.576253 0.788890 0.122 Uiso 1 1 calc R . . . .
C44_1 C 1.3618(12) 0.4605(7) 0.7739(8) 0.053(5) Uani 0.46(2) 1 d . . P A 2
H44A_1 H 1.329361 0.459063 0.739652 0.064 Uiso 0.46(2) 1 calc R . P A 2
H44B_1 H 1.416379 0.485925 0.770729 0.064 Uiso 0.46(2) 1 calc R . P A 2
C45_1 C 1.3982(10) 0.4676(5) 0.8077(7) 0.055(5) Uani 0.54(2) 1 d . . P A 1
H45A_1 H 1.433553 0.470695 0.840958 0.066 Uiso 0.54(2) 1 calc R . P A 1
H45B_1 H 1.427746 0.492105 0.780957 0.066 Uiso 0.54(2) 1 calc R . P A 1
Li1_1 Li 0.8853(6) 0.4280(4) 0.6480(4) 0.026(2) Uani 1 1 d . . . . .
Li2_1 Li 1.1162(7) 0.4358(4) 0.8520(4) 0.029(2) Uani 1 1 d . . . . .
S1_2 S 0.44030(9) 0.82848(6) 0.95430(5) 0.0262(3) Uani 1 1 d . . . . .
S2_2 S 0.58389(9) 0.83209(6) 0.53358(5) 0.0284(3) Uani 1 1 d . . . . .
Si1_2 Si 0.49719(8) 0.68089(7) 0.74159(5) 0.0228(3) Uani 1 1 d . . . . .
O1_2 O 0.4444(3) 0.61186(18) 0.88164(16) 0.0367(10) Uani 1 1 d . . . . .
O2_2 O 0.2530(2) 0.67625(17) 0.82913(16) 0.0317(9) Uani 1 1 d . . . . .
O3_2 O 0.7503(2) 0.67327(17) 0.66451(17) 0.0328(10) Uani 1 1 d . . . . .
O4_2 O 0.5597(3) 0.61912(17) 0.60432(15) 0.0373(10) Uani 1 1 d . . . . .
N1_2 N 0.3915(3) 0.73949(18) 0.90226(15) 0.0211(9) Uani 1 1 d . . . . .
N2_2 N 0.4844(3) 0.71528(18) 0.80152(16) 0.0233(9) Uani 1 1 d . . . . .
N3_2 N 0.6248(3) 0.74393(18) 0.58869(16) 0.0222(9) Uani 1 1 d . . . . .
N4_2 N 0.5235(3) 0.72139(18) 0.68628(15) 0.0202(9) Uani 1 1 d . . . . .
C1_2 C 0.2537(3) 0.7085(2) 0.9547(2) 0.0242(12) Uani 1 1 d . . . . .
H1_2 H 0.241806 0.676757 0.932955 0.029 Uiso 1 1 calc R . . . .
C2_2 C 0.3278(3) 0.7450(2) 0.94376(19) 0.0218(11) Uani 1 1 d . . . . .
C3_2 C 0.6860(3) 0.7437(2) 0.54589(19) 0.0218(11) Uani 1 1 d . . . . .
C4_2 C 0.4417(4) 0.8493(2) 0.6151(2) 0.0316(11) Uani 1 1 d . . . . .
H4_2 H 0.457659 0.871213 0.585260 0.038 Uiso 1 1 calc R . . . .
C5_2 C 0.5342(3) 0.7861(2) 0.86668(19) 0.0235(11) Uani 1 1 d . . . . .
C6_2 C 0.4950(4) 0.8012(2) 0.62568(18) 0.0252(11) Uani 1 1 d . . . . .
C7_2 C 0.7542(3) 0.7029(2) 0.5354(2) 0.0265(13) Uani 1 1 d . . . . .
H7_2 H 0.762721 0.671738 0.558277 0.032 Uiso 1 1 calc R . . . .
C8_2 C 0.5460(4) 0.7529(2) 0.81922(18) 0.0223(10) Uani 1 1 d . . . . .
C9_2 C 0.6321(4) 0.7642(2) 0.7922(2) 0.0314(12) Uani 1 1 d . . . . .
H9_2 H 0.645106 0.743258 0.761308 0.038 Uiso 1 1 calc R . . . .
C10_2 C 0.6000(3) 0.8275(2) 0.87993(19) 0.0289(11) Uani 1 1 d . . . . .
H10_2 H 0.588651 0.850098 0.909966 0.035 Uiso 1 1 calc R . . . .
C11_2 C 0.8089(4) 0.7090(3) 0.4909(2) 0.0312(13) Uani 1 1 d . . . . .
H11_2 H 0.856047 0.681804 0.483668 0.037 Uiso 1 1 calc R . . . .
C12_2 C 0.4755(3) 0.7672(2) 0.67242(18) 0.0235(11) Uani 1 1 d . . . . .
C13_2 C 0.7966(4) 0.7537(3) 0.4567(2) 0.0352(13) Uani 1 1 d . . . . .
H13_2 H 0.834790 0.756392 0.426245 0.042 Uiso 1 1 calc R . . . .
C14_2 C 0.3436(4) 0.7914(2) 0.9763(2) 0.0237(11) Uani 1 1 d . . . . .
C15_2 C 0.3459(4) 0.8347(3) 0.6896(2) 0.0433(14) Uani 1 1 d . . . . .
H15_2 H 0.294587 0.845409 0.711099 0.052 Uiso 1 1 calc R . . . .
C16_2 C 0.6738(3) 0.7891(2) 0.5114(2) 0.0250(12) Uani 1 1 d . . . . .
C17_2 C 0.2145(4) 0.7652(2) 1.0301(2) 0.0319(13) Uani 1 1 d . . . . .
H17_2 H 0.175217 0.771410 1.059643 0.038 Uiso 1 1 calc R . . . .
C18_2 C 0.3974(4) 0.7878(2) 0.7026(2) 0.0364(13) Uani 1 1 d . . . . .
H18_2 H 0.380365 0.767724 0.733330 0.044 Uiso 1 1 calc R . . . .
C19_2 C 0.4658(5) 0.6320(3) 0.5869(3) 0.0483(16) Uani 1 1 d . . . . .
H19A_2 H 0.466838 0.655897 0.555076 0.058 Uiso 1 1 calc R . . . .
H19B_2 H 0.429749 0.651419 0.614657 0.058 Uiso 1 1 calc R . . . .
C20_2 C 0.7291(4) 0.7946(3) 0.4663(2) 0.0338(13) Uani 1 1 d . . . . .
H20_2 H 0.720727 0.825379 0.442953 0.041 Uiso 1 1 calc R . . . .
C21_2 C 0.5895(4) 0.6253(2) 0.7452(2) 0.0411(14) Uani 1 1 d . . . . .
H21A_2 H 0.596266 0.607333 0.710785 0.062 Uiso 1 1 calc GR . . . .
H21B_2 H 0.571420 0.596938 0.771198 0.062 Uiso 1 1 calc GR . . . .
H21C_2 H 0.649264 0.642380 0.755419 0.062 Uiso 1 1 calc GR . . . .
C22_2 C 0.3865(4) 0.6404(2) 0.7311(2) 0.0441(15) Uani 1 1 d . . . . .
H22A_2 H 0.334818 0.666644 0.724415 0.066 Uiso 1 1 calc GR . . . .
H22B_2 H 0.372499 0.618094 0.762462 0.066 Uiso 1 1 calc GR . . . .
H22C_2 H 0.393986 0.615266 0.700938 0.066 Uiso 1 1 calc GR . . . .
C23_2 C 0.2120(5) 0.7281(3) 0.8119(3) 0.0434(16) Uani 1 1 d . . . . .
H23A_2 H 0.250549 0.745283 0.783829 0.052 Uiso 1 1 calc R . . . .
H23B_2 H 0.207453 0.755072 0.841360 0.052 Uiso 1 1 calc R . . . .
C24_2 C 0.4895(6) 0.5449(3) 0.9432(4) 0.073(3) Uani 1 1 d . . . . .
H24A_2 H 0.492575 0.542739 0.981933 0.087 Uiso 1 1 calc R . . . .
H24B_2 H 0.481949 0.506449 0.928899 0.087 Uiso 1 1 calc R . . . .
C25_2 C 0.4104(5) 0.5825(3) 0.9259(3) 0.0502(19) Uani 1 1 d . . . . .
H25A_2 H 0.354599 0.559826 0.916515 0.060 Uiso 1 1 calc R . . . .
H25B_2 H 0.393032 0.609066 0.954144 0.060 Uiso 1 1 calc R . . . .
C26_2 C 0.5427(5) 0.6207(4) 0.8921(4) 0.090(3) Uani 1 1 d . . . . .
H26A_2 H 0.551969 0.655620 0.912564 0.108 Uiso 1 1 calc R . . . .
H26B_2 H 0.578042 0.623957 0.858786 0.108 Uiso 1 1 calc R . . . .
C27_2 C 0.5912(6) 0.5740(4) 0.5733(4) 0.066(2) Uani 1 1 d . . . . .
H27A_2 H 0.638966 0.551868 0.592433 0.079 Uiso 1 1 calc R . . . .
H27B_2 H 0.619619 0.588266 0.540440 0.079 Uiso 1 1 calc R . . . .
C28_2 C 0.4237(5) 0.5729(4) 0.5748(3) 0.062(2) Uani 1 1 d . . . . .
H28A_2 H 0.390919 0.557428 0.605823 0.075 Uiso 1 1 calc R . . . .
H28B_2 H 0.379275 0.574731 0.545040 0.075 Uiso 1 1 calc R . . . .
C29_2 C 0.5083(6) 0.5382(3) 0.5612(4) 0.074(2) Uani 1 1 d . . . . .
H29A_2 H 0.509674 0.503206 0.582267 0.089 Uiso 1 1 calc R . . . .
H29B_2 H 0.507500 0.527890 0.523540 0.089 Uiso 1 1 calc R . . . .
C30_2 C 0.1173(7) 0.7142(4) 0.7917(5) 0.119(5) Uani 1 1 d . . . . .
H30A_2 H 0.070134 0.739830 0.807273 0.142 Uiso 1 1 calc R . . . .
H30B_2 H 0.115562 0.718642 0.753133 0.142 Uiso 1 1 calc R . . . .
C31_2 C 0.9011(5) 0.6504(3) 0.6934(5) 0.101(4) Uani 1 1 d . . . . .
H31A_2 H 0.924134 0.627047 0.722872 0.122 Uiso 1 1 calc R . . B 1
H31B_2 H 0.950293 0.651818 0.666071 0.122 Uiso 1 1 calc R . . B 1
C32_2 C 0.5747(6) 0.5722(4) 0.9217(4) 0.087(3) Uani 1 1 d . . . . .
H32A_2 H 0.616939 0.584182 0.950381 0.105 Uiso 1 1 calc R . . . .
H32B_2 H 0.609140 0.545843 0.898590 0.105 Uiso 1 1 calc R . . . .
C33_2 C 0.1977(4) 0.7196(2) 0.9980(2) 0.0279(12) Uani 1 1 d . . . . .
H33_2 H 0.146655 0.695224 1.005736 0.034 Uiso 1 1 calc R . . . .
C34_2 C 0.4547(4) 0.7785(2) 0.90224(19) 0.0215(11) Uani 1 1 d . . . . .
C35_2 C 0.6964(4) 0.8030(2) 0.8078(2) 0.0370(12) Uani 1 1 d . . . . .
H35_2 H 0.753095 0.807051 0.788710 0.044 Uiso 1 1 calc R . . . .
C36_2 C 0.5678(3) 0.7862(2) 0.58805(19) 0.0208(10) Uani 1 1 d . . . . .
C37_2 C 0.3677(4) 0.8667(3) 0.6456(2) 0.0443(15) Uani 1 1 d . . . . .
H37_2 H 0.332638 0.899453 0.636898 0.053 Uiso 1 1 calc R . . . .
C38_2 C 0.2885(4) 0.8027(2) 1.0202(2) 0.0278(12) Uani 1 1 d . . . . .
H38_2 H 0.300457 0.834124 1.042199 0.033 Uiso 1 1 calc R . . . .
C39_2 C 0.6801(3) 0.8368(2) 0.8515(2) 0.0322(11) Uani 1 1 d . . . . .
H39_2 H 0.723224 0.865401 0.861338 0.039 Uiso 1 1 calc R . . . .
C40_2 C 0.1845(5) 0.6325(3) 0.8246(3) 0.0407(16) Uani 1 1 d . . . . .
H40A_2 H 0.172842 0.614721 0.859105 0.049 Uiso 1 1 calc R . . . .
H40B_2 H 0.205772 0.603201 0.799699 0.049 Uiso 1 1 calc R . . . .
C41_2 C 0.7979(5) 0.7242(3) 0.6793(3) 0.0428(16) Uani 1 1 d . . . . .
H41A_2 H 0.756139 0.748768 0.700214 0.051 Uiso 1 1 calc R . . C 1
H41B_2 H 0.819039 0.745116 0.647910 0.051 Uiso 1 1 calc R . . C 1
C42_2 C 0.8132(5) 0.6261(2) 0.6716(3) 0.0398(16) Uani 1 1 d . . . . .
H42A_2 H 0.825553 0.607254 0.637632 0.048 Uiso 1 1 calc R . . . .
H42B_2 H 0.785956 0.598293 0.696123 0.048 Uiso 1 1 calc R . . . .
C43_2 C 0.0984(5) 0.6607(3) 0.8049(5) 0.117(4) Uani 1 1 d . . . . .
H43A_2 H 0.074242 0.640203 0.773967 0.141 Uiso 1 1 calc R . . . .
H43B_2 H 0.049499 0.659991 0.832445 0.141 Uiso 1 1 calc R . . . .
C44_2 C 0.8792(7) 0.7054(4) 0.7111(5) 0.103(4) Uani 1 1 d . . . . .
H44A_2 H 0.933234 0.730922 0.705805 0.123 Uiso 1 1 calc R . . . .
H44B_2 H 0.862972 0.704940 0.748795 0.123 Uiso 1 1 calc R . . . .
Li1_2 Li 0.3895(6) 0.6809(4) 0.8460(3) 0.026(2) Uani 1 1 d . . . . .
Li2_2 Li 0.6179(7) 0.6840(4) 0.6430(4) 0.029(2) Uani 1 1 d . . . . .


_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
S1_1 C4_1 1.726(6) . ?
S1_1 C9_1 1.775(6) . ?
S2_1 C2_1 1.728(7) . ?
S2_1 C7_1 1.762(6) . ?
Si1_1 N2_1 1.719(5) . ?
Si1_1 N4_1 1.711(5) . ?
Si1_1 C28_1 1.888(6) . ?
Si1_1 C38_1 1.894(6) . ?
O1_1 C8_1 1.443(6) . ?
O1_1 C22_1 1.434(7) . ?
O1_1 Li1_1 1.963(10) . ?
O2_1 C27_1 1.414(8) . ?
O2_1 C42_1 1.421(9) . ?
O2_1 Li1_1 1.994(10) . ?
O3_1 C20_1 1.427(8) . ?
O3_1 C41_1 1.427(8) . ?
O3_1 Li2_1 1.972(11) . ?
O4_1 C16_1 1.440(7) . ?
O4_1 C25_1 1.438(7) . ?
O4_1 Li2_1 1.990(10) . ?
N1_1 C3_1 1.396(7) . ?
N1_1 C9_1 1.333(7) . ?
N1_1 Li1_1 1.986(10) . ?
N2_1 C6_1 1.351(7) . ?
N2_1 Li1_1 1.975(10) . ?
N3_1 C1_1 1.373(7) . ?
N3_1 C7_1 1.331(7) . ?
N3_1 Li2_1 1.992(11) . ?
N4_1 C10_1 1.355(7) . ?
N4_1 Li2_1 1.983(10) . ?
C1_1 C2_1 1.407(8) . ?
C1_1 C29_1 1.393(8) . ?
C2_1 C21_1 1.379(9) . ?
C3_1 C4_1 1.399(8) . ?
C3_1 C23_1 1.388(8) . ?
C4_1 C11_1 1.379(8) . ?
C5_1 C6_1 1.456(8) . ?
C5_1 C9_1 1.426(8) . ?
C5_1 C26_1 1.425(7) . ?
C6_1 C24_1 1.432(8) . ?
C7_1 C13_1 1.424(9) . ?
C8_1 C17_1 1.488(9) . ?
C10_1 C13_1 1.435(9) . ?
C10_1 C34_1 1.429(9) . ?
C11_1 C12_1 1.352(9) . ?
C12_1 C14_1 1.412(8) . ?
C13_1 C32_1 1.439(8) . ?
C14_1 C23_1 1.377(9) . ?
C15_1 C18_1 1.409(9) . ?
C15_1 C21_1 1.357(10) . ?
C16_1 C19_1 1.505(9) . ?
C17_1 C39_1 1.543(8) . ?
C18_1 C29_1 1.375(9) . ?
C19_1 C44_1 1.431(16) . ?
C19_1 C45_1 1.562(14) . ?
C20_1 C36_1 1.513(10) . ?
C22_1 C39_1 1.498(9) . ?
C24_1 C35_1 1.350(8) . ?
C25_1 C44_1 1.496(18) . ?
C25_1 C45_1 1.505(15) . ?
C26_1 C30_1 1.355(9) . ?
C27_1 C40_1 1.514(9) . ?
C30_1 C35_1 1.414(10) . ?
C31_1 C40_1 1.523(9) . ?
C31_1 C42_1 1.363(11) . ?
C32_1 C33_1 1.345(10) . ?
C33_1 C43_1 1.407(12) . ?
C34_1 C43_1 1.356(9) . ?
C36_1 C37_1 1.528(11) . ?
C37_1 C41_1 1.434(11) . ?
S1_2 C14_2 1.731(5) . ?
S1_2 C34_2 1.793(5) . ?
S2_2 C16_2 1.735(5) . ?
S2_2 C36_2 1.781(5) . ?
Si1_2 N2_2 1.743(4) . ?
Si1_2 N4_2 1.748(4) . ?
Si1_2 C21_2 1.868(6) . ?
Si1_2 C22_2 1.869(6) . ?
O1_2 C25_2 1.413(8) . ?
O1_2 C26_2 1.443(9) . ?
O1_2 Li1_2 2.033(10) . ?
O2_2 C23_2 1.434(8) . ?
O2_2 C40_2 1.431(7) . ?
O2_2 Li1_2 1.998(10) . ?
O3_2 C41_2 1.437(8) . ?
O3_2 C42_2 1.447(7) . ?
O3_2 Li2_2 1.984(10) . ?
O4_2 C19_2 1.445(8) . ?
O4_2 C27_2 1.407(8) . ?
O4_2 Li2_2 2.009(11) . ?
N1_2 C2_2 1.401(6) . ?
N1_2 C34_2 1.293(7) . ?
N1_2 Li1_2 2.000(10) . ?
N2_2 C8_2 1.332(6) . ?
N2_2 Li1_2 1.945(10) . ?
N3_2 C3_2 1.397(6) . ?
N3_2 C36_2 1.293(7) . ?
N3_2 Li2_2 1.989(9) . ?
N4_2 C12_2 1.334(6) . ?
N4_2 Li2_2 1.955(11) . ?
C1_2 C2_2 1.396(7) . ?
C1_2 C33_2 1.390(8) . ?
C2_2 C14_2 1.397(7) . ?
C3_2 C7_2 1.399(7) . ?
C3_2 C16_2 1.403(8) . ?
C4_2 C6_2 1.399(7) . ?
C4_2 C37_2 1.375(7) . ?
C5_2 C8_2 1.454(7) . ?
C5_2 C10_2 1.402(7) . ?
C5_2 C34_2 1.463(7) . ?
C6_2 C12_2 1.466(7) . ?
C6_2 C36_2 1.458(7) . ?
C7_2 C11_2 1.386(8) . ?
C8_2 C9_2 1.434(7) . ?
C9_2 C35_2 1.359(7) . ?
C10_2 C39_2 1.371(7) . ?
C11_2 C13_2 1.387(8) . ?
C12_2 C18_2 1.439(7) . ?
C13_2 C20_2 1.390(8) . ?
C14_2 C38_2 1.394(7) . ?
C15_2 C18_2 1.374(7) . ?
C15_2 C37_2 1.392(8) . ?
C16_2 C20_2 1.402(8) . ?
C17_2 C33_2 1.380(8) . ?
C17_2 C38_2 1.405(9) . ?
C19_2 C28_2 1.557(10) . ?
C23_2 C30_2 1.482(11) . ?
C24_2 C25_2 1.506(9) . ?
C24_2 C32_2 1.484(11) . ?
C26_2 C32_2 1.450(11) . ?
C27_2 C29_2 1.490(11) . ?
C28_2 C29_2 1.504(11) . ?
C30_2 C43_2 1.343(11) . ?
C31_2 C42_2 1.488(11) . ?
C31_2 C44_2 1.417(11) . ?
C35_2 C39_2 1.393(7) . ?
C40_2 C43_2 1.487(10) . ?
C41_2 C44_2 1.484(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4_1 S1_1 C9_1 91.3(3) . . ?
C2_1 S2_1 C7_1 91.0(3) . . ?
N2_1 Si1_1 C28_1 111.9(3) . . ?
N2_1 Si1_1 C38_1 106.1(3) . . ?
N4_1 Si1_1 N2_1 119.0(3) . . ?
N4_1 Si1_1 C28_1 105.1(3) . . ?
N4_1 Si1_1 C38_1 110.5(3) . . ?
C28_1 Si1_1 C38_1 103.2(4) . . ?
C8_1 O1_1 Li1_1 136.2(5) . . ?
C22_1 O1_1 C8_1 108.7(4) . . ?
C22_1 O1_1 Li1_1 115.1(5) . . ?
C27_1 O2_1 C42_1 103.2(6) . . ?
C27_1 O2_1 Li1_1 127.5(5) . . ?
C42_1 O2_1 Li1_1 114.2(5) . . ?
C20_1 O3_1 Li2_1 134.9(5) . . ?
C41_1 O3_1 C20_1 103.7(5) . . ?
C41_1 O3_1 Li2_1 114.9(5) . . ?
C16_1 O4_1 Li2_1 133.6(5) . . ?
C25_1 O4_1 C16_1 108.6(4) . . ?
C25_1 O4_1 Li2_1 117.7(5) . . ?
C3_1 N1_1 Li1_1 126.9(4) . . ?
C9_1 N1_1 C3_1 111.4(5) . . ?
C9_1 N1_1 Li1_1 121.8(5) . . ?
Si1_1 N2_1 Li1_1 113.6(4) . . ?
C6_1 N2_1 Si1_1 123.3(4) . . ?
C6_1 N2_1 Li1_1 121.8(5) . . ?
C1_1 N3_1 Li2_1 125.3(5) . . ?
C7_1 N3_1 C1_1 112.5(5) . . ?
C7_1 N3_1 Li2_1 122.2(5) . . ?
Si1_1 N4_1 Li2_1 112.3(4) . . ?
C10_1 N4_1 Si1_1 123.5(4) . . ?
C10_1 N4_1 Li2_1 123.3(5) . . ?
N3_1 C1_1 C2_1 115.6(5) . . ?
N3_1 C1_1 C29_1 125.6(5) . . ?
C29_1 C1_1 C2_1 118.8(6) . . ?
C1_1 C2_1 S2_1 108.6(5) . . ?
C21_1 C2_1 S2_1 130.3(5) . . ?
C21_1 C2_1 C1_1 121.2(6) . . ?
N1_1 C3_1 C4_1 116.3(5) . . ?
C23_1 C3_1 N1_1 125.0(5) . . ?
C23_1 C3_1 C4_1 118.7(5) . . ?
C3_1 C4_1 S1_1 108.5(4) . . ?
C11_1 C4_1 S1_1 129.9(5) . . ?
C11_1 C4_1 C3_1 121.6(6) . . ?
C9_1 C5_1 C6_1 124.9(5) . . ?
C26_1 C5_1 C6_1 118.4(5) . . ?
C26_1 C5_1 C9_1 116.7(5) . . ?
N2_1 C6_1 C5_1 124.8(5) . . ?
N2_1 C6_1 C24_1 121.0(5) . . ?
C24_1 C6_1 C5_1 114.2(5) . . ?
N3_1 C7_1 S2_1 112.4(5) . . ?
N3_1 C7_1 C13_1 127.4(6) . . ?
C13_1 C7_1 S2_1 120.2(4) . . ?
O1_1 C8_1 C17_1 107.6(4) . . ?
N1_1 C9_1 S1_1 112.5(4) . . ?
N1_1 C9_1 C5_1 127.2(5) . . ?
C5_1 C9_1 S1_1 120.4(4) . . ?
N4_1 C10_1 C13_1 124.5(5) . . ?
N4_1 C10_1 C34_1 121.3(6) . . ?
C34_1 C10_1 C13_1 114.3(6) . . ?
C12_1 C11_1 C4_1 119.9(6) . . ?
C11_1 C12_1 C14_1 119.4(6) . . ?
C7_1 C13_1 C10_1 125.5(5) . . ?
C7_1 C13_1 C32_1 116.7(6) . . ?
C10_1 C13_1 C32_1 117.8(6) . . ?
C23_1 C14_1 C12_1 121.1(6) . . ?
C21_1 C15_1 C18_1 120.1(6) . . ?
O4_1 C16_1 C19_1 107.3(5) . . ?
C8_1 C17_1 C39_1 101.3(5) . . ?
C29_1 C18_1 C15_1 120.8(6) . . ?
C16_1 C19_1 C45_1 99.9(7) . . ?
C44_1 C19_1 C16_1 103.0(8) . . ?
O3_1 C20_1 C36_1 105.5(6) . . ?
C15_1 C21_1 C2_1 119.7(6) . . ?
O1_1 C22_1 C39_1 105.7(5) . . ?
C14_1 C23_1 C3_1 119.3(6) . . ?
C35_1 C24_1 C6_1 125.2(6) . . ?
O4_1 C25_1 C44_1 100.8(8) . . ?
O4_1 C25_1 C45_1 106.8(7) . . ?
C30_1 C26_1 C5_1 124.3(6) . . ?
O2_1 C27_1 C40_1 106.7(5) . . ?
C18_1 C29_1 C1_1 119.4(6) . . ?
C26_1 C30_1 C35_1 117.6(6) . . ?
C42_1 C31_1 C40_1 104.8(6) . . ?
C33_1 C32_1 C13_1 124.7(7) . . ?
C32_1 C33_1 C43_1 118.1(6) . . ?
C43_1 C34_1 C10_1 126.1(7) . . ?
C24_1 C35_1 C30_1 120.1(7) . . ?
C20_1 C36_1 C37_1 103.2(5) . . ?
C41_1 C37_1 C36_1 104.9(6) . . ?
C22_1 C39_1 C17_1 101.8(5) . . ?
C27_1 C40_1 C31_1 103.1(5) . . ?
O3_1 C41_1 C37_1 107.2(6) . . ?
C31_1 C42_1 O2_1 111.7(7) . . ?
C34_1 C43_1 C33_1 118.8(7) . . ?
C19_1 C44_1 C25_1 108.6(12) . . ?
C25_1 C45_1 C19_1 101.6(9) . . ?
O1_1 Li1_1 O2_1 117.4(5) . . ?
O1_1 Li1_1 N1_1 102.6(5) . . ?
O1_1 Li1_1 N2_1 122.5(5) . . ?
N1_1 Li1_1 O2_1 105.3(5) . . ?
N2_1 Li1_1 O2_1 108.3(5) . . ?
N2_1 Li1_1 N1_1 96.7(4) . . ?
O3_1 Li2_1 O4_1 117.9(5) . . ?
O3_1 Li2_1 N3_1 102.3(5) . . ?
O3_1 Li2_1 N4_1 108.7(5) . . ?
O4_1 Li2_1 N3_1 103.4(5) . . ?
N4_1 Li2_1 O4_1 123.4(5) . . ?
N4_1 Li2_1 N3_1 95.9(4) . . ?
C14_2 S1_2 C34_2 89.7(2) . . ?
C16_2 S2_2 C36_2 89.4(2) . . ?
N2_2 Si1_2 N4_2 118.2(3) . . ?
N2_2 Si1_2 C21_2 111.2(2) . . ?
N2_2 Si1_2 C22_2 106.2(2) . . ?
N4_2 Si1_2 C21_2 106.1(2) . . ?
N4_2 Si1_2 C22_2 110.4(2) . . ?
C21_2 Si1_2 C22_2 103.8(3) . . ?
C25_2 O1_2 C26_2 105.0(5) . . ?
C25_2 O1_2 Li1_2 128.6(5) . . ?
C26_2 O1_2 Li1_2 109.9(5) . . ?
C23_2 O2_2 Li1_2 114.6(5) . . ?
C40_2 O2_2 C23_2 108.7(4) . . ?
C40_2 O2_2 Li1_2 136.3(5) . . ?
C41_2 O3_2 C42_2 109.1(4) . . ?
C41_2 O3_2 Li2_2 114.5(5) . . ?
C42_2 O3_2 Li2_2 136.4(5) . . ?
C19_2 O4_2 Li2_2 111.8(5) . . ?
C27_2 O4_2 C19_2 106.5(5) . . ?
C27_2 O4_2 Li2_2 136.8(5) . . ?
C2_2 N1_2 Li1_2 126.7(4) . . ?
C34_2 N1_2 C2_2 112.7(4) . . ?
C34_2 N1_2 Li1_2 120.5(4) . . ?
Si1_2 N2_2 Li1_2 112.8(3) . . ?
C8_2 N2_2 Si1_2 122.9(4) . . ?
C8_2 N2_2 Li1_2 122.9(4) . . ?
C3_2 N3_2 Li2_2 124.9(5) . . ?
C36_2 N3_2 C3_2 112.8(4) . . ?
C36_2 N3_2 Li2_2 122.2(5) . . ?
Si1_2 N4_2 Li2_2 110.7(3) . . ?
C12_2 N4_2 Si1_2 123.6(3) . . ?
C12_2 N4_2 Li2_2 125.1(4) . . ?
C33_2 C1_2 C2_2 118.4(5) . . ?
C1_2 C2_2 N1_2 125.7(5) . . ?
C1_2 C2_2 C14_2 119.6(5) . . ?
C14_2 C2_2 N1_2 114.7(5) . . ?
N3_2 C3_2 C7_2 125.9(5) . . ?
N3_2 C3_2 C16_2 114.2(5) . . ?
C7_2 C3_2 C16_2 119.9(5) . . ?
C37_2 C4_2 C6_2 123.7(5) . . ?
C8_2 C5_2 C34_2 122.6(4) . . ?
C10_2 C5_2 C8_2 120.2(4) . . ?
C10_2 C5_2 C34_2 117.1(4) . . ?
C4_2 C6_2 C12_2 120.2(5) . . ?
C4_2 C6_2 C36_2 117.3(5) . . ?
C36_2 C6_2 C12_2 122.4(4) . . ?
C11_2 C7_2 C3_2 118.5(5) . . ?
N2_2 C8_2 C5_2 124.7(5) . . ?
N2_2 C8_2 C9_2 121.9(4) . . ?
C9_2 C8_2 C5_2 113.4(4) . . ?
C35_2 C9_2 C8_2 124.3(5) . . ?
C39_2 C10_2 C5_2 123.0(5) . . ?
C7_2 C11_2 C13_2 121.6(5) . . ?
N4_2 C12_2 C6_2 124.6(4) . . ?
N4_2 C12_2 C18_2 122.2(5) . . ?
C18_2 C12_2 C6_2 113.2(5) . . ?
C11_2 C13_2 C20_2 120.8(5) . . ?
C2_2 C14_2 S1_2 109.8(4) . . ?
C38_2 C14_2 S1_2 127.7(4) . . ?
C38_2 C14_2 C2_2 122.6(5) . . ?
C18_2 C15_2 C37_2 121.2(5) . . ?
C3_2 C16_2 S2_2 109.8(4) . . ?
C20_2 C16_2 S2_2 129.0(5) . . ?
C20_2 C16_2 C3_2 121.1(5) . . ?
C33_2 C17_2 C38_2 121.5(5) . . ?
C15_2 C18_2 C12_2 124.1(5) . . ?
O4_2 C19_2 C28_2 103.2(5) . . ?
C13_2 C20_2 C16_2 118.0(5) . . ?
O2_2 C23_2 C30_2 106.7(6) . . ?
C32_2 C24_2 C25_2 104.3(5) . . ?
O1_2 C25_2 C24_2 105.6(6) . . ?
O1_2 C26_2 C32_2 106.7(7) . . ?
O4_2 C27_2 C29_2 107.4(6) . . ?
C29_2 C28_2 C19_2 103.3(6) . . ?
C27_2 C29_2 C28_2 106.0(6) . . ?
C43_2 C30_2 C23_2 107.9(8) . . ?
C44_2 C31_2 C42_2 106.9(7) . . ?
C26_2 C32_2 C24_2 106.4(6) . . ?
C17_2 C33_2 C1_2 121.4(5) . . ?
N1_2 C34_2 S1_2 113.2(4) . . ?
N1_2 C34_2 C5_2 129.0(5) . . ?
C5_2 C34_2 S1_2 117.8(4) . . ?
C9_2 C35_2 C39_2 120.9(5) . . ?
N3_2 C36_2 S2_2 113.8(4) . . ?
N3_2 C36_2 C6_2 129.0(5) . . ?
C6_2 C36_2 S2_2 117.1(4) . . ?
C4_2 C37_2 C15_2 117.5(5) . . ?
C14_2 C38_2 C17_2 116.5(5) . . ?
C10_2 C39_2 C35_2 117.9(5) . . ?
O2_2 C40_2 C43_2 105.3(5) . . ?
O3_2 C41_2 C44_2 105.0(6) . . ?
O3_2 C42_2 C31_2 105.6(5) . . ?
C30_2 C43_2 C40_2 110.2(7) . . ?
C31_2 C44_2 C41_2 106.0(8) . . ?
O2_2 Li1_2 O1_2 115.3(5) . . ?
O2_2 Li1_2 N1_2 101.9(5) . . ?
N1_2 Li1_2 O1_2 103.6(4) . . ?
N2_2 Li1_2 O1_2 109.4(5) . . ?
N2_2 Li1_2 O2_2 125.2(5) . . ?
N2_2 Li1_2 N1_2 96.7(4) . . ?
O3_2 Li2_2 O4_2 115.5(5) . . ?
O3_2 Li2_2 N3_2 103.7(5) . . ?
N3_2 Li2_2 O4_2 103.2(4) . . ?
N4_2 Li2_2 O3_2 123.9(5) . . ?
N4_2 Li2_2 O4_2 110.0(5) . . ?
N4_2 Li2_2 N3_2 95.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(12)
2 0.37(12)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa318
_database_code_depnum_ccdc_archive 'CCDC 2217652'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 La N8 S4 Si2, C16 H32 Li O4, 1(C7 H8)'
_chemical_formula_sum            'C79 H84 La Li N8 O4 S4 Si2'
_chemical_formula_weight         1539.81
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5473(11)
_cell_length_b                   21.5497(13)
_cell_length_c                   20.7855(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.833(2)
_cell_angle_gamma                90
_cell_volume                     7359.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1296 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.8908.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41488
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8613
_reflns_number_total             12080
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12080
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+2.2405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7S-C1S = C7T-C1T
 1.5 with sigma of 0.02
 C2S-C1S = C3S-C2S = C4S-C3S = C5S-C4S = C6S-C5S = C6S-C1S = C6T-C1T = C2T-C1T
 = C3T-C2T = C4T-C3T = C5T-C4T = C6T-C5T
 1.39 with sigma of 0.02
 C2S-C7S \\sim C6S-C2T \\sim C7T-C6T
 with sigma of 0.02
3. Restrained planarity
 C1S, C2S, C3S, C4S, C5S, C6S, C7S
 with sigma of 0.1
 C1T, C2T, C3T, C4T, C5T, C6T, C7T
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(C1S) = Uiso(C2S) = Uiso(C3S) = Uiso(C4S) = Uiso(C5S) = Uiso(C6S) =
Uiso(C7S) = Uiso(C1T) = Uiso(C2T) = Uiso(C6T) = Uiso(C7T) = Uiso(C3T) =
Uiso(C5T) = Uiso(C4T)
5. Others
 Sof(C1T)=Sof(C2T)=Sof(H2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=Sof(C5T)=
 Sof(H5T)=Sof(C6T)=Sof(H6T)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(H7TC)=1-FVAR(1)
 Sof(C1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=Sof(C5S)=
 Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C47(H47A,H47B), C50(H50A,H50B), C53(H53A,H53B), C54(H54A,
 H54B), C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C19(H19),
 C20(H20), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C49(H49), C51(H51), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
  C62(H62), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C2T(H2T),
 C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C52(H52A,H52B,
 H52C), C7S(H7SA,H7SB,H7SC), C7T(H7TA,H7TB,H7TC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.21639(2) 0.41480(2) 0.27453(2) 0.01827(8) Uani 1 1 d . . . . .
S1 S -0.02828(7) 0.42624(5) 0.08384(6) 0.0323(3) Uani 1 1 d . . . . .
S2 S 0.37013(7) 0.34334(5) 0.49315(6) 0.0351(3) Uani 1 1 d . . . . .
S3 S 0.12326(7) 0.25021(5) 0.43153(6) 0.0363(3) Uani 1 1 d . . . . .
S4 S 0.37080(8) 0.59396(6) 0.17690(7) 0.0426(3) Uani 1 1 d . . . . .
Si1 Si 0.14161(7) 0.54193(5) 0.33363(6) 0.0206(3) Uani 1 1 d . . . . .
Si2 Si 0.29661(8) 0.31238(6) 0.18104(7) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.08070(19) 0.40520(14) 0.18226(16) 0.0210(8) Uani 1 1 d . . . . .
N2 N 0.13862(19) 0.51441(14) 0.25593(16) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.32180(19) 0.39354(14) 0.38205(17) 0.0200(8) Uani 1 1 d . . . . .
N4 N 0.18522(19) 0.47804(14) 0.37324(16) 0.0201(8) Uani 1 1 d . . . . .
N5 N 0.14358(19) 0.32930(14) 0.34066(16) 0.0215(8) Uani 1 1 d . . . . .
N6 N 0.2708(2) 0.30355(15) 0.25792(17) 0.0254(9) Uani 1 1 d . . . . .
N7 N 0.3276(2) 0.50262(15) 0.24634(17) 0.0242(8) Uani 1 1 d . . . . .
N8 N 0.2780(2) 0.39024(15) 0.17436(17) 0.0244(8) Uani 1 1 d . . . . .
C1 C 0.1785(2) 0.45882(17) 0.4338(2) 0.0206(10) Uani 1 1 d . . . . .
C2 C 0.2268(2) 0.40882(17) 0.46516(19) 0.0208(9) Uani 1 1 d . . . . .
C3 C 0.2989(2) 0.38569(17) 0.4400(2) 0.0213(10) Uani 1 1 d . . . . .
C4 C 0.0695(2) 0.51641(18) 0.1457(2) 0.0220(10) Uani 1 1 d . . . . .
C5 C 0.0171(2) 0.39172(19) 0.3406(2) 0.0257(11) Uani 1 1 d . . . . .
H5 H 0.028695 0.416540 0.305095 0.031 Uiso 1 1 calc R . . . .
C6 C 0.0501(2) 0.45044(18) 0.14427(19) 0.0209(10) Uani 1 1 d . . . . .
C7 C -0.0514(3) 0.4022(2) 0.3706(2) 0.0331(12) Uani 1 1 d . . . . .
H7 H -0.087612 0.434567 0.355181 0.040 Uiso 1 1 calc R . . . .
C8 C 0.0691(2) 0.34368(19) 0.3638(2) 0.0235(10) Uani 1 1 d . . . . .
C9 C -0.0689(3) 0.3667(2) 0.4229(2) 0.0408(13) Uani 1 1 d . . . . .
H9 H -0.115705 0.375807 0.443538 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2074(3) 0.38416(19) 0.5237(2) 0.0304(11) Uani 1 1 d . . . . .
H10 H 0.238171 0.349972 0.542092 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3983(2) 0.36754(18) 0.3775(2) 0.0259(11) Uani 1 1 d . . . . .
C12 C 0.0408(3) 0.55211(19) 0.0908(2) 0.0294(11) Uani 1 1 d . . . . .
H12 H 0.016655 0.531302 0.053014 0.035 Uiso 1 1 calc R . . . .
C13 C 0.0344(2) 0.56565(18) 0.3448(2) 0.0264(11) Uani 1 1 d . . . . .
H13A H 0.012052 0.591715 0.308335 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.034868 0.589048 0.385296 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.000549 0.528516 0.346640 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.1210(3) 0.4844(2) 0.4726(2) 0.0282(11) Uani 1 1 d . . . . .
H14 H 0.093026 0.521138 0.457670 0.034 Uiso 1 1 calc R . . . .
C15 C -0.0192(3) 0.3186(2) 0.4450(2) 0.0434(13) Uani 1 1 d . . . . .
H15 H -0.031750 0.293888 0.480291 0.052 Uiso 1 1 calc R . . . .
C16 C 0.2930(2) 0.25923(18) 0.3024(2) 0.0259(11) Uani 1 1 d . . . . .
C17 C 0.0498(3) 0.3065(2) 0.4151(2) 0.0295(11) Uani 1 1 d . . . . .
C18 C 0.2795(3) 0.4938(2) 0.1284(2) 0.0286(11) Uani 1 1 d . . . . .
C19 C 0.1037(3) 0.4596(2) 0.5291(2) 0.0345(12) Uani 1 1 d . . . . .
H19 H 0.062615 0.477863 0.551179 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1457(3) 0.4071(2) 0.5558(2) 0.0371(12) Uani 1 1 d . . . . .
H20 H 0.132049 0.388312 0.594385 0.044 Uiso 1 1 calc R . . . .
C21 C 0.1085(2) 0.54639(18) 0.2023(2) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.2541(3) 0.24981(18) 0.3604(2) 0.0268(11) Uani 1 1 d . . . . .
C23 C 0.0610(3) 0.29125(18) 0.1944(2) 0.0280(11) Uani 1 1 d . . . . .
H23 H 0.101285 0.288551 0.230863 0.034 Uiso 1 1 calc R . . . .
C24 C 0.0430(2) 0.34808(18) 0.1639(2) 0.0212(10) Uani 1 1 d . . . . .
C25 C -0.0171(3) 0.35033(19) 0.1113(2) 0.0245(10) Uani 1 1 d . . . . .
C26 C 0.3540(3) 0.1710(2) 0.4006(3) 0.0459(14) Uani 1 1 d . . . . .
H26 H 0.375573 0.143368 0.433873 0.055 Uiso 1 1 calc R . . . .
C27 C 0.0196(3) 0.2392(2) 0.1707(2) 0.0338(12) Uani 1 1 d . . . . .
H27 H 0.031540 0.200255 0.191080 0.041 Uiso 1 1 calc R . . . .
C28 C 0.2653(3) 0.4282(2) 0.1224(2) 0.0330(12) Uani 1 1 d . . . . .
C29 C 0.1785(2) 0.28043(18) 0.3708(2) 0.0239(10) Uani 1 1 d . . . . .
C30 C -0.0400(3) 0.2427(2) 0.1170(2) 0.0342(12) Uani 1 1 d . . . . .
H30 H -0.067396 0.206076 0.101155 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4363(3) 0.5814(2) 0.3901(2) 0.0350(12) Uani 1 1 d . . . . .
H31 H 0.448302 0.576756 0.435701 0.042 Uiso 1 1 calc R . . . .
C32 C 0.2870(3) 0.20673(19) 0.4074(2) 0.0354(12) Uani 1 1 d . . . . .
H32 H 0.261530 0.202245 0.445703 0.042 Uiso 1 1 calc R . . . .
C33 C 0.4392(3) 0.37055(19) 0.3232(2) 0.0312(11) Uani 1 1 d . . . . .
H33 H 0.416478 0.392106 0.285483 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3909(2) 0.53665(19) 0.3548(2) 0.0269(11) Uani 1 1 d . . . . .
H34 H 0.371208 0.501671 0.376039 0.032 Uiso 1 1 calc R . . . .
C36 C -0.0593(3) 0.2986(2) 0.0870(2) 0.0332(12) Uani 1 1 d . . . . .
H36 H -0.100083 0.301426 0.050859 0.040 Uiso 1 1 calc R . . . .
C37 C 0.2059(3) 0.61203(18) 0.3575(2) 0.0309(11) Uani 1 1 d . . . . .
H37A H 0.220535 0.612339 0.404559 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.175216 0.649710 0.344200 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.255558 0.610569 0.336056 0.046 Uiso 1 1 calc GR . . . .
C38 C 0.4336(3) 0.3368(2) 0.4333(2) 0.0339(12) Uani 1 1 d . . . . .
C39 C 0.0819(3) 0.6456(2) 0.1448(2) 0.0328(12) Uani 1 1 d . . . . .
H39 H 0.085395 0.689635 0.145195 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3598(3) 0.2182(2) 0.2970(3) 0.0406(13) Uani 1 1 d . . . . .
H40 H 0.385471 0.220145 0.258496 0.049 Uiso 1 1 calc R . . . .
C41 C 0.2353(3) 0.4071(3) 0.0596(2) 0.0536(15) Uani 1 1 d . . . . .
H41 H 0.228623 0.363725 0.052779 0.064 Uiso 1 1 calc R . . . .
C42 C 0.4039(3) 0.2986(2) 0.1629(3) 0.0465(14) Uani 1 1 d . . . . .
H42A H 0.412131 0.319128 0.122116 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.413296 0.253935 0.159086 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.442217 0.315614 0.198103 0.070 Uiso 1 1 calc GR . . . .
C43 C 0.3741(2) 0.54306(18) 0.2883(2) 0.0255(11) Uani 1 1 d . . . . .
C44 C 0.3892(3) 0.1764(2) 0.3436(3) 0.0486(15) Uani 1 1 d . . . . .
H44 H 0.434164 0.150855 0.336755 0.058 Uiso 1 1 calc R . . . .
C45 C 0.5142(3) 0.3414(2) 0.3252(3) 0.0425(13) Uani 1 1 d . . . . .
H45 H 0.543474 0.343280 0.288565 0.051 Uiso 1 1 calc R . . . .
C46 C 0.0463(3) 0.6153(2) 0.0897(2) 0.0356(12) Uani 1 1 d . . . . .
H46 H 0.026139 0.638000 0.051986 0.043 Uiso 1 1 calc R . . . .
C48 C 0.3199(3) 0.5226(2) 0.1864(2) 0.0285(11) Uani 1 1 d . . . . .
C49 C 0.1119(3) 0.61270(19) 0.1984(2) 0.0291(11) Uani 1 1 d . . . . .
H49 H 0.136301 0.634912 0.235189 0.035 Uiso 1 1 calc R . . . .
C51 C 0.4648(3) 0.6330(2) 0.3602(3) 0.0412(13) Uani 1 1 d . . . . .
H51 H 0.496206 0.663119 0.385511 0.049 Uiso 1 1 calc R . . . .
C52 C 0.2362(3) 0.2576(2) 0.1241(2) 0.0541(16) Uani 1 1 d . . . . .
H52A H 0.238711 0.215812 0.142804 0.081 Uiso 1 1 calc GR . . . .
H52B H 0.258896 0.256926 0.082616 0.081 Uiso 1 1 calc GR . . . .
H52C H 0.179412 0.271409 0.116981 0.081 Uiso 1 1 calc GR . . . .
C55 C 0.4025(3) 0.5962(2) 0.2587(2) 0.0340(12) Uani 1 1 d . . . . .
C56 C 0.2153(4) 0.4462(3) 0.0081(3) 0.0637(18) Uani 1 1 d . . . . .
H56 H 0.194165 0.429689 -0.032854 0.076 Uiso 1 1 calc R . . . .
C57 C 0.5470(3) 0.3094(2) 0.3804(3) 0.0469(14) Uani 1 1 d . . . . .
H57 H 0.597490 0.288491 0.379986 0.056 Uiso 1 1 calc R . . . .
C58 C 0.5085(3) 0.3072(2) 0.4354(3) 0.0448(14) Uani 1 1 d . . . . .
H58 H 0.532153 0.286270 0.473267 0.054 Uiso 1 1 calc R . . . .
C59 C 0.2570(3) 0.5322(3) 0.0740(3) 0.0446(14) Uani 1 1 d . . . . .
H59 H 0.264076 0.575808 0.078810 0.054 Uiso 1 1 calc R . . . .
C61 C 0.4482(3) 0.6412(2) 0.2948(3) 0.0449(14) Uani 1 1 d . . . . .
H61 H 0.467392 0.676817 0.274358 0.054 Uiso 1 1 calc R . . . .
C62 C 0.2259(3) 0.5097(3) 0.0155(3) 0.0586(16) Uani 1 1 d . . . . .
H62 H 0.211559 0.536943 -0.019988 0.070 Uiso 1 1 calc R . . . .
O1 O 0.66956(19) 0.45964(15) 0.33637(17) 0.0443(9) Uani 1 1 d . . . . .
O2 O 0.6217(2) 0.46966(17) 0.18338(18) 0.0560(10) Uani 1 1 d . . . . .
O3 O 0.7507(2) 0.37034(16) 0.24283(18) 0.0540(10) Uani 1 1 d . . . . .
O4 O 0.7896(2) 0.51438(15) 0.24427(16) 0.0472(9) Uani 1 1 d . . . . .
C35 C 0.7658(3) 0.5755(2) 0.2626(3) 0.0506(15) Uani 1 1 d . . . . .
H35A H 0.759827 0.576935 0.309426 0.061 Uiso 1 1 calc R . . . .
H35B H 0.713302 0.587462 0.237796 0.061 Uiso 1 1 calc R . . . .
C47 C 0.8562(3) 0.5194(2) 0.2050(3) 0.0478(14) Uani 1 1 d . . . . .
H47A H 0.844601 0.494775 0.164717 0.057 Uiso 1 1 calc R . . . .
H47B H 0.907541 0.504173 0.229212 0.057 Uiso 1 1 calc R . . . .
C50 C 0.8320(3) 0.6183(2) 0.2474(3) 0.0445(14) Uani 1 1 d . . . . .
H50A H 0.875687 0.621074 0.284277 0.053 Uiso 1 1 calc R . . . .
H50B H 0.810590 0.660400 0.236754 0.053 Uiso 1 1 calc R . . . .
C53 C 0.6762(3) 0.4441(3) 0.4491(3) 0.0543(15) Uani 1 1 d . . . . .
H53A H 0.707784 0.464259 0.486783 0.065 Uiso 1 1 calc R . . . .
H53B H 0.662125 0.401376 0.461392 0.065 Uiso 1 1 calc R . . . .
C54 C 0.8235(3) 0.3501(2) 0.2193(3) 0.0552(16) Uani 1 1 d . . . . .
H54A H 0.868485 0.379548 0.232069 0.066 Uiso 1 1 calc R . . . .
H54B H 0.815599 0.346769 0.171452 0.066 Uiso 1 1 calc R . . . .
C60 C 0.8626(3) 0.5881(2) 0.1894(3) 0.0518(14) Uani 1 1 d . . . . .
H60A H 0.919567 0.600207 0.185614 0.062 Uiso 1 1 calc R . . . .
H60B H 0.827996 0.599015 0.148840 0.062 Uiso 1 1 calc R . . . .
C63 C 0.6087(3) 0.4998(3) 0.3586(3) 0.0608(17) Uani 1 1 d . . . . .
H63A H 0.556125 0.494911 0.330899 0.073 Uiso 1 1 calc R . . . .
H63B H 0.625933 0.543697 0.357131 0.073 Uiso 1 1 calc R . . . .
C64 C 0.7239(3) 0.4430(3) 0.3924(3) 0.0615(17) Uani 1 1 d . . . . .
H64A H 0.769612 0.472872 0.399008 0.074 Uiso 1 1 calc R . . . .
H64B H 0.746552 0.401024 0.386941 0.074 Uiso 1 1 calc R . . . .
C65 C 0.6007(3) 0.4806(3) 0.4271(3) 0.0531(15) Uani 1 1 d . . . . .
H65A H 0.596757 0.517442 0.454924 0.064 Uiso 1 1 calc R . . . .
H65B H 0.551499 0.454690 0.428643 0.064 Uiso 1 1 calc R . . . .
C66 C 0.5356(4) 0.4697(4) 0.1794(4) 0.088(2) Uani 1 1 d . . . . .
H66A H 0.516418 0.507955 0.199130 0.105 Uiso 1 1 calc R . . . .
H66B H 0.516682 0.433466 0.202847 0.105 Uiso 1 1 calc R . . . .
C67 C 0.5670(4) 0.4966(3) 0.0778(3) 0.091(3) Uani 1 1 d . . . . .
H67A H 0.556518 0.541666 0.072935 0.110 Uiso 1 1 calc R . . . .
H67B H 0.569537 0.478289 0.034436 0.110 Uiso 1 1 calc R . . . .
C68 C 0.6446(4) 0.4849(3) 0.1211(3) 0.076(2) Uani 1 1 d . . . . .
H68A H 0.675006 0.450183 0.104141 0.091 Uiso 1 1 calc R . . . .
H68B H 0.679401 0.522375 0.123886 0.091 Uiso 1 1 calc R . . . .
C69 C 0.5036(4) 0.4666(4) 0.1103(4) 0.095(2) Uani 1 1 d . . . . .
H69A H 0.495482 0.422987 0.095924 0.114 Uiso 1 1 calc R . . . .
H69B H 0.451334 0.489095 0.101744 0.114 Uiso 1 1 calc R . . . .
C70 C 0.7085(4) 0.3156(3) 0.2606(3) 0.074(2) Uani 1 1 d . . . . .
H70A H 0.657501 0.310091 0.231120 0.089 Uiso 1 1 calc R . . . .
H70B H 0.694510 0.319743 0.305426 0.089 Uiso 1 1 calc R . . . .
C71 C 0.8420(4) 0.2881(3) 0.2493(3) 0.074(2) Uani 1 1 d . . . . .
H71A H 0.872041 0.261874 0.221162 0.089 Uiso 1 1 calc R . . . .
H71B H 0.874801 0.292396 0.292144 0.089 Uiso 1 1 calc R . . . .
C72 C 0.7624(4) 0.2616(3) 0.2560(4) 0.092(2) Uani 1 1 d . . . . .
H72A H 0.764704 0.235714 0.295558 0.110 Uiso 1 1 calc R . . . .
H72B H 0.743037 0.235758 0.217945 0.110 Uiso 1 1 calc R . . . .
Li1 Li 0.7069(5) 0.4529(4) 0.2518(5) 0.048(2) Uani 1 1 d . . . . .
C1S C 0.3343(6) 0.7840(4) 0.4639(5) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
C2S C 0.2967(6) 0.7285(5) 0.4573(6) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
H2S H 0.308650 0.701217 0.423820 0.069 Uiso 0.572(4) 1 calc R . P A 1
C3S C 0.2395(6) 0.7100(5) 0.4993(4) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
H3S H 0.214687 0.670406 0.492921 0.069 Uiso 0.572(4) 1 calc R . P A 1
C4S C 0.2199(6) 0.7436(4) 0.5446(5) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
H4S H 0.181104 0.730069 0.571799 0.069 Uiso 0.572(4) 1 calc R . P A 1
C5S C 0.2593(6) 0.8037(4) 0.5536(5) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
H5S H 0.243052 0.832117 0.584567 0.069 Uiso 0.572(4) 1 calc R . P A 1
C6S C 0.3203(6) 0.8191(5) 0.5170(5) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
H6S H 0.353259 0.854434 0.528437 0.069 Uiso 0.572(4) 1 calc R . P A 1
C7S C 0.3946(7) 0.8036(5) 0.4207(6) 0.0573(9) Uiso 0.572(4) 1 d D . P A 1
H7SA H 0.406202 0.768738 0.392931 0.086 Uiso 0.572(4) 1 calc GR . P A 1
H7SB H 0.444857 0.816621 0.446890 0.086 Uiso 0.572(4) 1 calc GR . P A 1
H7SC H 0.372489 0.838307 0.393665 0.086 Uiso 0.572(4) 1 calc GR . P A 1
C1T C 0.3014(7) 0.7798(6) 0.5119(6) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
C2T C 0.2869(9) 0.7433(6) 0.4607(7) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
H2T H 0.241525 0.715963 0.456382 0.069 Uiso 0.428(4) 1 calc R . P A 2
C3T C 0.3372(7) 0.7457(6) 0.4151(6) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
H3T H 0.325245 0.720525 0.377636 0.069 Uiso 0.428(4) 1 calc R . P A 2
C4T C 0.4052(9) 0.7825(6) 0.4195(7) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
H4T H 0.440991 0.779725 0.387124 0.069 Uiso 0.428(4) 1 calc R . P A 2
C5T C 0.4228(8) 0.8240(6) 0.4706(6) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
H5T H 0.467218 0.852115 0.472924 0.069 Uiso 0.428(4) 1 calc R . P A 2
C6T C 0.3696(7) 0.8210(6) 0.5185(7) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
H6T H 0.379056 0.846740 0.555779 0.069 Uiso 0.428(4) 1 calc R . P A 2
C7T C 0.2479(8) 0.7780(6) 0.5663(7) 0.0573(9) Uiso 0.428(4) 1 d D . P A 2
H7TA H 0.199525 0.803703 0.554604 0.086 Uiso 0.428(4) 1 calc GR . P A 2
H7TB H 0.278417 0.793999 0.606098 0.086 Uiso 0.428(4) 1 calc GR . P A 2
H7TC H 0.231204 0.735110 0.573210 0.086 Uiso 0.428(4) 1 calc GR . P A 2


_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
La1 Si1 3.3027(11) . ?
La1 Si2 3.3202(12) . ?
La1 N1 2.782(3) . ?
La1 N2 2.509(3) . ?
La1 N3 2.705(3) . ?
La1 N4 2.566(3) . ?
La1 N5 2.670(3) . ?
La1 N6 2.598(3) . ?
La1 N7 2.751(3) . ?
La1 N8 2.482(3) . ?
S1 C6 1.773(4) . ?
S1 C25 1.735(4) . ?
S2 C3 1.769(4) . ?
S2 C38 1.726(5) . ?
S3 C17 1.721(4) . ?
S3 C29 1.767(4) . ?
S4 C48 1.777(4) . ?
S4 C55 1.719(5) . ?
Si1 N2 1.716(3) . ?
Si1 N4 1.718(3) . ?
Si1 C13 1.887(4) . ?
Si1 C37 1.880(4) . ?
Si2 N6 1.713(4) . ?
Si2 N8 1.708(3) . ?
Si2 C42 1.882(4) . ?
Si2 C52 1.875(5) . ?
N1 C6 1.317(5) . ?
N1 C24 1.412(5) . ?
N2 C21 1.355(5) . ?
N3 C3 1.316(5) . ?
N3 C11 1.398(5) . ?
N4 C1 1.343(5) . ?
N5 C8 1.410(5) . ?
N5 C29 1.323(5) . ?
N6 C16 1.349(5) . ?
N7 C43 1.397(5) . ?
N7 C48 1.309(5) . ?
N8 C28 1.352(5) . ?
C1 C2 1.449(5) . ?
C1 C14 1.429(5) . ?
C2 C3 1.448(5) . ?
C2 C10 1.399(6) . ?
C4 C6 1.457(5) . ?
C4 C12 1.410(5) . ?
C4 C21 1.428(6) . ?
C5 H5 0.9500 . ?
C5 C7 1.376(6) . ?
C5 C8 1.395(6) . ?
C7 H7 0.9500 . ?
C7 C9 1.388(6) . ?
C8 C17 1.401(6) . ?
C9 H9 0.9500 . ?
C9 C15 1.367(6) . ?
C10 H10 0.9500 . ?
C10 C20 1.376(6) . ?
C11 C33 1.384(6) . ?
C11 C38 1.403(6) . ?
C12 H12 0.9500 . ?
C12 C46 1.365(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C19 1.352(6) . ?
C15 H15 0.9500 . ?
C15 C17 1.388(6) . ?
C16 C22 1.447(6) . ?
C16 C40 1.430(6) . ?
C18 C28 1.436(6) . ?
C18 C48 1.447(6) . ?
C18 C59 1.414(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(6) . ?
C20 H20 0.9500 . ?
C21 C49 1.433(5) . ?
C22 C29 1.453(6) . ?
C22 C32 1.410(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(5) . ?
C23 C27 1.375(6) . ?
C24 C25 1.389(5) . ?
C25 C36 1.379(6) . ?
C26 H26 0.9500 . ?
C26 C32 1.370(6) . ?
C26 C44 1.386(7) . ?
C27 H27 0.9500 . ?
C27 C30 1.400(6) . ?
C28 C41 1.415(6) . ?
C30 H30 0.9500 . ?
C30 C36 1.377(6) . ?
C31 H31 0.9500 . ?
C31 C34 1.380(6) . ?
C31 C51 1.383(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C45 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C43 1.385(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C58 1.390(6) . ?
C39 H39 0.9500 . ?
C39 C46 1.388(6) . ?
C39 C49 1.364(6) . ?
C40 H40 0.9500 . ?
C40 C44 1.369(6) . ?
C41 H41 0.9500 . ?
C41 C56 1.372(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C55 1.407(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C57 1.392(7) . ?
C46 H46 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51 0.9500 . ?
C51 C61 1.367(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55 C61 1.393(6) . ?
C56 H56 0.9500 . ?
C56 C62 1.385(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C62 1.355(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
O1 C63 1.444(5) . ?
O1 C64 1.430(6) . ?
O1 Li1 1.938(9) . ?
O2 C66 1.417(6) . ?
O2 C68 1.430(6) . ?
O2 Li1 1.914(10) . ?
O3 C54 1.422(5) . ?
O3 C70 1.441(6) . ?
O3 Li1 1.938(9) . ?
O4 C35 1.440(5) . ?
O4 C47 1.451(5) . ?
O4 Li1 1.924(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C50 1.493(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C60 1.523(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C60 1.509(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C64 1.495(7) . ?
C53 C65 1.502(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C71 1.491(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.504(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C69 1.472(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.497(8) . ?
C67 C69 1.464(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C72 1.476(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.457(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C1S C2S 1.349(12) . ?
C1S C6S 1.380(11) . ?
C1S C7S 1.480(12) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.419(12) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.260(10) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.452(12) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.375(11) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1T C2T 1.322(14) . ?
C1T C6T 1.430(13) . ?
C1T C7T 1.516(14) . ?
C2T H2T 0.9500 . ?
C2T C3T 1.334(14) . ?
C3T H3T 0.9500 . ?
C3T C4T 1.372(14) . ?
C4T H4T 0.9500 . ?
C4T C5T 1.391(14) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.407(13) . ?
C6T H6T 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
Si1 La1 Si2 164.30(3) . . ?
N1 La1 Si1 90.61(7) . . ?
N1 La1 Si2 83.87(7) . . ?
N2 La1 Si1 30.64(8) . . ?
N2 La1 Si2 135.40(8) . . ?
N2 La1 N1 66.43(10) . . ?
N2 La1 N3 122.73(10) . . ?
N2 La1 N4 61.36(10) . . ?
N2 La1 N5 114.53(10) . . ?
N2 La1 N6 161.52(11) . . ?
N2 La1 N7 73.89(10) . . ?
N3 La1 Si1 93.81(7) . . ?
N3 La1 Si2 96.17(7) . . ?
N3 La1 N1 160.93(9) . . ?
N3 La1 N7 84.87(10) . . ?
N4 La1 Si1 30.93(7) . . ?
N4 La1 Si2 162.44(8) . . ?
N4 La1 N1 111.60(10) . . ?
N4 La1 N3 66.46(10) . . ?
N4 La1 N5 78.99(10) . . ?
N4 La1 N6 134.59(11) . . ?
N4 La1 N7 90.47(10) . . ?
N5 La1 Si1 99.73(7) . . ?
N5 La1 Si2 94.52(7) . . ?
N5 La1 N1 85.81(10) . . ?
N5 La1 N3 75.16(10) . . ?
N5 La1 N7 159.81(10) . . ?
N6 La1 Si1 164.99(8) . . ?
N6 La1 Si2 30.67(8) . . ?
N6 La1 N1 95.96(10) . . ?
N6 La1 N3 75.75(10) . . ?
N6 La1 N5 67.45(10) . . ?
N6 La1 N7 110.80(10) . . ?
N7 La1 Si1 78.37(7) . . ?
N7 La1 Si2 90.48(7) . . ?
N7 La1 N1 114.20(10) . . ?
N8 La1 Si1 134.30(8) . . ?
N8 La1 Si2 30.06(8) . . ?
N8 La1 N1 77.55(10) . . ?
N8 La1 N2 107.91(11) . . ?
N8 La1 N3 111.59(11) . . ?
N8 La1 N4 157.77(11) . . ?
N8 La1 N5 122.70(10) . . ?
N8 La1 N6 60.55(11) . . ?
N8 La1 N7 67.41(11) . . ?
C25 S1 C6 90.22(19) . . ?
C38 S2 C3 90.5(2) . . ?
C17 S3 C29 90.7(2) . . ?
C55 S4 C48 90.4(2) . . ?
N2 Si1 La1 48.18(11) . . ?
N2 Si1 N4 97.90(16) . . ?
N2 Si1 C13 106.70(18) . . ?
N2 Si1 C37 118.54(18) . . ?
N4 Si1 La1 50.13(11) . . ?
N4 Si1 C13 120.35(18) . . ?
N4 Si1 C37 108.98(18) . . ?
C13 Si1 La1 132.06(14) . . ?
C37 Si1 La1 122.62(14) . . ?
C37 Si1 C13 105.13(19) . . ?
N6 Si2 La1 50.69(11) . . ?
N6 Si2 C42 121.0(2) . . ?
N6 Si2 C52 110.2(2) . . ?
N8 Si2 La1 46.70(11) . . ?
N8 Si2 N6 97.04(17) . . ?
N8 Si2 C42 107.7(2) . . ?
N8 Si2 C52 119.3(2) . . ?
C42 Si2 La1 132.41(17) . . ?
C52 Si2 La1 124.62(17) . . ?
C52 Si2 C42 102.7(2) . . ?
C6 N1 La1 125.4(3) . . ?
C6 N1 C24 110.9(3) . . ?
C24 N1 La1 123.1(2) . . ?
Si1 N2 La1 101.18(14) . . ?
C21 N2 La1 134.0(3) . . ?
C21 N2 Si1 124.4(3) . . ?
C3 N3 La1 123.4(3) . . ?
C3 N3 C11 111.9(4) . . ?
C11 N3 La1 120.8(3) . . ?
Si1 N4 La1 98.94(15) . . ?
C1 N4 La1 129.3(2) . . ?
C1 N4 Si1 128.3(3) . . ?
C8 N5 La1 119.4(2) . . ?
C29 N5 La1 126.5(3) . . ?
C29 N5 C8 111.3(3) . . ?
Si2 N6 La1 98.64(15) . . ?
C16 N6 La1 129.2(3) . . ?
C16 N6 Si2 129.8(3) . . ?
C43 N7 La1 128.9(3) . . ?
C48 N7 La1 115.8(3) . . ?
C48 N7 C43 111.9(4) . . ?
Si2 N8 La1 103.24(16) . . ?
C28 N8 La1 120.1(3) . . ?
C28 N8 Si2 132.0(3) . . ?
N4 C1 C2 123.2(4) . . ?
N4 C1 C14 123.0(4) . . ?
C14 C1 C2 113.7(4) . . ?
C3 C2 C1 121.9(4) . . ?
C10 C2 C1 120.1(4) . . ?
C10 C2 C3 117.9(4) . . ?
N3 C3 S2 113.3(3) . . ?
N3 C3 C2 128.7(4) . . ?
C2 C3 S2 117.9(3) . . ?
C12 C4 C6 117.6(4) . . ?
C12 C4 C21 119.7(4) . . ?
C21 C4 C6 122.3(4) . . ?
C7 C5 H5 120.9 . . ?
C7 C5 C8 118.2(4) . . ?
C8 C5 H5 120.9 . . ?
N1 C6 S1 113.8(3) . . ?
N1 C6 C4 129.9(4) . . ?
C4 C6 S1 116.2(3) . . ?
C5 C7 H7 119.2 . . ?
C5 C7 C9 121.6(4) . . ?
C9 C7 H7 119.2 . . ?
C5 C8 N5 125.0(4) . . ?
C5 C8 C17 120.0(4) . . ?
C17 C8 N5 114.9(4) . . ?
C7 C9 H9 119.7 . . ?
C15 C9 C7 120.5(4) . . ?
C15 C9 H9 119.7 . . ?
C2 C10 H10 118.5 . . ?
C20 C10 C2 123.0(4) . . ?
C20 C10 H10 118.5 . . ?
N3 C11 C38 115.1(4) . . ?
C33 C11 N3 124.9(4) . . ?
C33 C11 C38 120.1(4) . . ?
C4 C12 H12 118.6 . . ?
C46 C12 C4 122.8(4) . . ?
C46 C12 H12 118.6 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14 117.9 . . ?
C19 C14 C1 124.1(4) . . ?
C19 C14 H14 117.9 . . ?
C9 C15 H15 120.4 . . ?
C9 C15 C17 119.2(5) . . ?
C17 C15 H15 120.4 . . ?
N6 C16 C22 123.9(4) . . ?
N6 C16 C40 122.2(4) . . ?
C40 C16 C22 113.8(4) . . ?
C8 C17 S3 109.5(3) . . ?
C15 C17 S3 130.1(4) . . ?
C15 C17 C8 120.4(4) . . ?
C28 C18 C48 123.2(4) . . ?
C59 C18 C28 118.8(5) . . ?
C59 C18 C48 117.9(4) . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C10 C20 C19 117.3(4) . . ?
C10 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
N2 C21 C4 122.3(4) . . ?
N2 C21 C49 122.7(4) . . ?
C4 C21 C49 115.0(4) . . ?
C16 C22 C29 122.5(4) . . ?
C32 C22 C16 119.7(4) . . ?
C32 C22 C29 117.7(4) . . ?
C24 C23 H23 120.5 . . ?
C27 C23 H23 120.5 . . ?
C27 C23 C24 118.9(4) . . ?
C23 C24 N1 125.4(4) . . ?
C25 C24 N1 115.7(4) . . ?
C25 C24 C23 118.9(4) . . ?
C24 C25 S1 109.3(3) . . ?
C36 C25 S1 127.7(4) . . ?
C36 C25 C24 123.0(4) . . ?
C32 C26 H26 121.1 . . ?
C32 C26 C44 117.9(5) . . ?
C44 C26 H26 121.1 . . ?
C23 C27 H27 119.5 . . ?
C23 C27 C30 121.0(4) . . ?
C30 C27 H27 119.5 . . ?
N8 C28 C18 121.2(4) . . ?
N8 C28 C41 123.1(5) . . ?
C41 C28 C18 115.6(4) . . ?
N5 C29 S3 113.5(3) . . ?
N5 C29 C22 128.7(4) . . ?
C22 C29 S3 117.8(3) . . ?
C27 C30 H30 119.6 . . ?
C36 C30 C27 120.8(4) . . ?
C36 C30 H30 119.6 . . ?
C34 C31 H31 119.4 . . ?
C34 C31 C51 121.1(5) . . ?
C51 C31 H31 119.4 . . ?
C22 C32 H32 118.3 . . ?
C26 C32 C22 123.4(5) . . ?
C26 C32 H32 118.3 . . ?
C11 C33 H33 120.7 . . ?
C11 C33 C45 118.5(4) . . ?
C45 C33 H33 120.7 . . ?
C31 C34 H34 120.2 . . ?
C31 C34 C43 119.5(4) . . ?
C43 C34 H34 120.2 . . ?
C25 C36 H36 121.3 . . ?
C30 C36 C25 117.4(4) . . ?
C30 C36 H36 121.3 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C38 S2 109.2(3) . . ?
C58 C38 S2 129.2(4) . . ?
C58 C38 C11 121.6(5) . . ?
C46 C39 H39 119.8 . . ?
C49 C39 H39 119.8 . . ?
C49 C39 C46 120.4(4) . . ?
C16 C40 H40 117.8 . . ?
C44 C40 C16 124.3(5) . . ?
C44 C40 H40 117.8 . . ?
C28 C41 H41 118.4 . . ?
C56 C41 C28 123.2(5) . . ?
C56 C41 H41 118.4 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C55 115.0(4) . . ?
C34 C43 N7 126.3(4) . . ?
C34 C43 C55 118.7(4) . . ?
C26 C44 H44 119.7 . . ?
C40 C44 C26 120.7(5) . . ?
C40 C44 H44 119.7 . . ?
C33 C45 H45 119.7 . . ?
C33 C45 C57 120.5(5) . . ?
C57 C45 H45 119.7 . . ?
C12 C46 C39 118.6(4) . . ?
C12 C46 H46 120.7 . . ?
C39 C46 H46 120.7 . . ?
N7 C48 S4 113.3(3) . . ?
N7 C48 C18 129.5(4) . . ?
C18 C48 S4 117.1(3) . . ?
C21 C49 H49 118.3 . . ?
C39 C49 C21 123.5(4) . . ?
C39 C49 H49 118.3 . . ?
C31 C51 H51 119.6 . . ?
C61 C51 C31 120.8(5) . . ?
C61 C51 H51 119.6 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C55 S4 109.4(3) . . ?
C61 C55 S4 129.4(4) . . ?
C61 C55 C43 121.3(5) . . ?
C41 C56 H56 119.8 . . ?
C41 C56 C62 120.3(6) . . ?
C62 C56 H56 119.8 . . ?
C45 C57 H57 119.0 . . ?
C58 C57 C45 122.0(4) . . ?
C58 C57 H57 119.0 . . ?
C38 C58 H58 121.4 . . ?
C57 C58 C38 117.3(5) . . ?
C57 C58 H58 121.4 . . ?
C18 C59 H59 118.5 . . ?
C62 C59 C18 123.0(5) . . ?
C62 C59 H59 118.5 . . ?
C51 C61 C55 118.6(5) . . ?
C51 C61 H61 120.7 . . ?
C55 C61 H61 120.7 . . ?
C56 C62 H62 120.6 . . ?
C59 C62 C56 118.9(5) . . ?
C59 C62 H62 120.6 . . ?
C63 O1 Li1 130.1(4) . . ?
C64 O1 C63 106.6(4) . . ?
C64 O1 Li1 118.8(4) . . ?
C66 O2 C68 108.7(5) . . ?
C66 O2 Li1 133.6(5) . . ?
C68 O2 Li1 117.7(4) . . ?
C54 O3 C70 107.1(4) . . ?
C54 O3 Li1 131.0(4) . . ?
C70 O3 Li1 121.9(4) . . ?
C35 O4 C47 109.4(4) . . ?
C35 O4 Li1 112.9(4) . . ?
C47 O4 Li1 133.7(4) . . ?
O4 C35 H35A 110.5 . . ?
O4 C35 H35B 110.5 . . ?
O4 C35 C50 106.1(4) . . ?
H35A C35 H35B 108.7 . . ?
C50 C35 H35A 110.5 . . ?
C50 C35 H35B 110.5 . . ?
O4 C47 H47A 110.6 . . ?
O4 C47 H47B 110.6 . . ?
O4 C47 C60 105.5(4) . . ?
H47A C47 H47B 108.8 . . ?
C60 C47 H47A 110.6 . . ?
C60 C47 H47B 110.6 . . ?
C35 C50 H50A 111.1 . . ?
C35 C50 H50B 111.1 . . ?
C35 C50 C60 103.1(4) . . ?
H50A C50 H50B 109.1 . . ?
C60 C50 H50A 111.1 . . ?
C60 C50 H50B 111.1 . . ?
H53A C53 H53B 108.8 . . ?
C64 C53 H53A 110.6 . . ?
C64 C53 H53B 110.6 . . ?
C64 C53 C65 105.5(5) . . ?
C65 C53 H53A 110.6 . . ?
C65 C53 H53B 110.6 . . ?
O3 C54 H54A 110.6 . . ?
O3 C54 H54B 110.6 . . ?
O3 C54 C71 105.7(4) . . ?
H54A C54 H54B 108.7 . . ?
C71 C54 H54A 110.6 . . ?
C71 C54 H54B 110.6 . . ?
C47 C60 H60A 111.3 . . ?
C47 C60 H60B 111.3 . . ?
C50 C60 C47 102.2(4) . . ?
C50 C60 H60A 111.3 . . ?
C50 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
O1 C63 H63A 110.5 . . ?
O1 C63 H63B 110.5 . . ?
O1 C63 C65 106.3(4) . . ?
H63A C63 H63B 108.7 . . ?
C65 C63 H63A 110.5 . . ?
C65 C63 H63B 110.5 . . ?
O1 C64 C53 107.3(4) . . ?
O1 C64 H64A 110.3 . . ?
O1 C64 H64B 110.3 . . ?
C53 C64 H64A 110.3 . . ?
C53 C64 H64B 110.3 . . ?
H64A C64 H64B 108.5 . . ?
C53 C65 C63 105.5(4) . . ?
C53 C65 H65A 110.6 . . ?
C53 C65 H65B 110.6 . . ?
C63 C65 H65A 110.6 . . ?
C63 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
O2 C66 H66A 110.2 . . ?
O2 C66 H66B 110.2 . . ?
O2 C66 C69 107.4(5) . . ?
H66A C66 H66B 108.5 . . ?
C69 C66 H66A 110.2 . . ?
C69 C66 H66B 110.2 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C69 C67 H67A 110.8 . . ?
C69 C67 H67B 110.8 . . ?
C69 C67 C68 105.0(6) . . ?
O2 C68 C67 106.4(5) . . ?
O2 C68 H68A 110.5 . . ?
O2 C68 H68B 110.5 . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.6 . . ?
C66 C69 H69A 111.0 . . ?
C66 C69 H69B 111.0 . . ?
C67 C69 C66 103.6(6) . . ?
C67 C69 H69A 111.0 . . ?
C67 C69 H69B 111.0 . . ?
H69A C69 H69B 109.0 . . ?
O3 C70 H70A 110.0 . . ?
O3 C70 H70B 110.0 . . ?
O3 C70 C72 108.3(5) . . ?
H70A C70 H70B 108.4 . . ?
C72 C70 H70A 110.0 . . ?
C72 C70 H70B 110.0 . . ?
C54 C71 H71A 110.9 . . ?
C54 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 C54 104.4(5) . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C70 C72 H72A 110.8 . . ?
C70 C72 H72B 110.8 . . ?
C71 C72 C70 104.9(5) . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.8 . . ?
O1 Li1 O3 108.6(4) . . ?
O2 Li1 O1 111.9(4) . . ?
O2 Li1 O3 110.7(5) . . ?
O2 Li1 O4 106.2(4) . . ?
O4 Li1 O1 109.2(5) . . ?
O4 Li1 O3 110.3(4) . . ?
C2S C1S C6S 116.6(10) . . ?
C2S C1S C7S 121.8(9) . . ?
C6S C1S C7S 121.3(9) . . ?
C1S C2S H2S 119.3 . . ?
C1S C2S C3S 121.3(10) . . ?
C3S C2S H2S 119.3 . . ?
C2S C3S H3S 118.4 . . ?
C4S C3S C2S 123.3(10) . . ?
C4S C3S H3S 118.4 . . ?
C3S C4S H4S 121.4 . . ?
C3S C4S C5S 117.2(10) . . ?
C5S C4S H4S 121.4 . . ?
C4S C5S H5S 120.3 . . ?
C6S C5S C4S 119.5(10) . . ?
C6S C5S H5S 120.3 . . ?
C1S C6S H6S 119.5 . . ?
C5S C6S C1S 121.0(10) . . ?
C5S C6S H6S 119.5 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2T C1T C6T 120.8(13) . . ?
C2T C1T C7T 121.3(12) . . ?
C6T C1T C7T 117.8(11) . . ?
C1T C2T H2T 120.6 . . ?
C1T C2T C3T 118.7(15) . . ?
C3T C2T H2T 120.6 . . ?
C2T C3T H3T 118.3 . . ?
C2T C3T C4T 123.4(15) . . ?
C4T C3T H3T 118.3 . . ?
C3T C4T H4T 119.4 . . ?
C3T C4T C5T 121.2(14) . . ?
C5T C4T H4T 119.4 . . ?
C4T C5T H5T 122.6 . . ?
C4T C5T C6T 114.8(13) . . ?
C6T C5T H5T 122.6 . . ?
C1T C6T H6T 119.6 . . ?
C5T C6T C1T 120.8(12) . . ?
C5T C6T H6T 119.6 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 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
La1 Si1 N2 C21 -173.4(4) . . . . ?
La1 Si1 N4 C1 -160.1(4) . . . . ?
La1 Si2 N6 C16 -163.6(4) . . . . ?
La1 Si2 N8 C28 -154.7(5) . . . . ?
La1 N1 C6 S1 172.19(15) . . . . ?
La1 N1 C6 C4 -9.5(6) . . . . ?
La1 N1 C24 C23 8.6(5) . . . . ?
La1 N1 C24 C25 -171.7(3) . . . . ?
La1 N2 C21 C4 41.2(6) . . . . ?
La1 N2 C21 C49 -140.0(3) . . . . ?
La1 N3 C3 S2 156.15(17) . . . . ?
La1 N3 C3 C2 -26.5(5) . . . . ?
La1 N3 C11 C33 24.1(5) . . . . ?
La1 N3 C11 C38 -156.1(3) . . . . ?
La1 N4 C1 C2 34.2(6) . . . . ?
La1 N4 C1 C14 -143.4(3) . . . . ?
La1 N5 C8 C5 19.4(5) . . . . ?
La1 N5 C8 C17 -159.0(3) . . . . ?
La1 N5 C29 S3 158.92(18) . . . . ?
La1 N5 C29 C22 -21.1(6) . . . . ?
La1 N6 C16 C22 34.4(6) . . . . ?
La1 N6 C16 C40 -143.5(3) . . . . ?
La1 N7 C43 C34 18.9(6) . . . . ?
La1 N7 C43 C55 -158.2(3) . . . . ?
La1 N7 C48 S4 161.79(17) . . . . ?
La1 N7 C48 C18 -21.0(5) . . . . ?
La1 N8 C28 C18 51.3(5) . . . . ?
La1 N8 C28 C41 -126.8(4) . . . . ?
S1 C25 C36 C30 -179.8(3) . . . . ?
S2 C38 C58 C57 -179.6(4) . . . . ?
S4 C55 C61 C51 178.9(4) . . . . ?
Si1 N2 C21 C4 -147.8(3) . . . . ?
Si1 N2 C21 C49 31.0(5) . . . . ?
Si1 N4 C1 C2 -171.4(3) . . . . ?
Si1 N4 C1 C14 10.9(6) . . . . ?
Si2 N6 C16 C22 -166.7(3) . . . . ?
Si2 N6 C16 C40 15.4(6) . . . . ?
Si2 N8 C28 C18 -157.4(3) . . . . ?
Si2 N8 C28 C41 24.5(7) . . . . ?
N1 C24 C25 S1 -0.8(5) . . . . ?
N1 C24 C25 C36 179.5(4) . . . . ?
N2 Si1 N4 La1 6.81(16) . . . . ?
N2 Si1 N4 C1 -153.3(4) . . . . ?
N2 C21 C49 C39 179.9(4) . . . . ?
N3 C11 C33 C45 -178.6(4) . . . . ?
N3 C11 C38 S2 -2.0(5) . . . . ?
N3 C11 C38 C58 178.2(4) . . . . ?
N4 Si1 N2 La1 -7.01(16) . . . . ?
N4 Si1 N2 C21 179.6(3) . . . . ?
N4 C1 C2 C3 15.1(6) . . . . ?
N4 C1 C2 C10 -169.1(4) . . . . ?
N4 C1 C14 C19 168.8(4) . . . . ?
N5 C8 C17 S3 -3.2(5) . . . . ?
N5 C8 C17 C15 175.8(4) . . . . ?
N6 Si2 N8 La1 -6.53(18) . . . . ?
N6 Si2 N8 C28 -161.2(4) . . . . ?
N6 C16 C22 C29 10.7(6) . . . . ?
N6 C16 C22 C32 -173.2(4) . . . . ?
N6 C16 C40 C44 173.8(5) . . . . ?
N7 C43 C55 S4 -0.7(5) . . . . ?
N7 C43 C55 C61 178.7(4) . . . . ?
N8 Si2 N6 La1 6.14(16) . . . . ?
N8 Si2 N6 C16 -157.4(4) . . . . ?
N8 C28 C41 C56 173.9(5) . . . . ?
C1 C2 C3 S2 160.5(3) . . . . ?
C1 C2 C3 N3 -16.8(6) . . . . ?
C1 C2 C10 C20 -3.2(6) . . . . ?
C1 C14 C19 C20 3.3(7) . . . . ?
C2 C1 C14 C19 -9.1(6) . . . . ?
C2 C10 C20 C19 -3.0(7) . . . . ?
C3 S2 C38 C11 0.9(3) . . . . ?
C3 S2 C38 C58 -179.3(5) . . . . ?
C3 N3 C11 C33 -177.5(4) . . . . ?
C3 N3 C11 C38 2.3(5) . . . . ?
C3 C2 C10 C20 172.7(4) . . . . ?
C4 C12 C46 C39 0.3(7) . . . . ?
C4 C21 C49 C39 -1.2(6) . . . . ?
C5 C7 C9 C15 -2.0(8) . . . . ?
C5 C8 C17 S3 178.4(3) . . . . ?
C5 C8 C17 C15 -2.6(7) . . . . ?
C6 S1 C25 C24 1.0(3) . . . . ?
C6 S1 C25 C36 -179.3(4) . . . . ?
C6 N1 C24 C23 -179.7(4) . . . . ?
C6 N1 C24 C25 0.0(5) . . . . ?
C6 C4 C12 C46 171.5(4) . . . . ?
C6 C4 C21 N2 8.0(6) . . . . ?
C6 C4 C21 C49 -170.9(4) . . . . ?
C7 C5 C8 N5 -176.4(4) . . . . ?
C7 C5 C8 C17 1.8(6) . . . . ?
C7 C9 C15 C17 1.1(8) . . . . ?
C8 N5 C29 S3 -1.7(4) . . . . ?
C8 N5 C29 C22 178.3(4) . . . . ?
C8 C5 C7 C9 0.5(7) . . . . ?
C9 C15 C17 S3 179.9(4) . . . . ?
C9 C15 C17 C8 1.2(7) . . . . ?
C10 C2 C3 S2 -15.4(5) . . . . ?
C10 C2 C3 N3 167.3(4) . . . . ?
C11 N3 C3 S2 -1.5(4) . . . . ?
C11 N3 C3 C2 175.9(4) . . . . ?
C11 C33 C45 C57 0.6(7) . . . . ?
C11 C38 C58 C57 0.3(7) . . . . ?
C12 C4 C6 S1 -15.7(5) . . . . ?
C12 C4 C6 N1 166.0(4) . . . . ?
C12 C4 C21 N2 -178.7(4) . . . . ?
C12 C4 C21 C49 2.4(6) . . . . ?
C13 Si1 N2 La1 -132.06(15) . . . . ?
C13 Si1 N2 C21 54.5(4) . . . . ?
C13 Si1 N4 La1 121.49(18) . . . . ?
C13 Si1 N4 C1 -38.7(4) . . . . ?
C14 C1 C2 C3 -167.0(4) . . . . ?
C14 C1 C2 C10 8.8(6) . . . . ?
C14 C19 C20 C10 3.1(7) . . . . ?
C16 C22 C29 S3 163.3(3) . . . . ?
C16 C22 C29 N5 -16.7(7) . . . . ?
C16 C22 C32 C26 -2.0(7) . . . . ?
C16 C40 C44 C26 0.5(8) . . . . ?
C17 S3 C29 N5 -0.1(3) . . . . ?
C17 S3 C29 C22 179.9(3) . . . . ?
C18 C28 C41 C56 -4.3(7) . . . . ?
C18 C59 C62 C56 0.1(8) . . . . ?
C21 C4 C6 S1 157.7(3) . . . . ?
C21 C4 C6 N1 -20.6(7) . . . . ?
C21 C4 C12 C46 -2.1(7) . . . . ?
C22 C16 C40 C44 -4.3(7) . . . . ?
C23 C24 C25 S1 179.0(3) . . . . ?
C23 C24 C25 C36 -0.8(6) . . . . ?
C23 C27 C30 C36 -0.8(7) . . . . ?
C24 N1 C6 S1 0.8(4) . . . . ?
C24 N1 C6 C4 179.1(4) . . . . ?
C24 C23 C27 C30 -0.1(7) . . . . ?
C24 C25 C36 C30 0.0(7) . . . . ?
C25 S1 C6 N1 -1.0(3) . . . . ?
C25 S1 C6 C4 -179.6(3) . . . . ?
C27 C23 C24 N1 -179.4(4) . . . . ?
C27 C23 C24 C25 0.9(6) . . . . ?
C27 C30 C36 C25 0.8(7) . . . . ?
C28 C18 C48 S4 153.8(3) . . . . ?
C28 C18 C48 N7 -23.3(7) . . . . ?
C28 C18 C59 C62 -3.0(7) . . . . ?
C28 C41 C56 C62 1.5(9) . . . . ?
C29 S3 C17 C8 1.8(3) . . . . ?
C29 S3 C17 C15 -177.0(5) . . . . ?
C29 N5 C8 C5 -178.4(4) . . . . ?
C29 N5 C8 C17 3.2(5) . . . . ?
C29 C22 C32 C26 174.3(4) . . . . ?
C31 C34 C43 N7 -178.5(4) . . . . ?
C31 C34 C43 C55 -1.5(6) . . . . ?
C31 C51 C61 C55 -0.5(7) . . . . ?
C32 C22 C29 S3 -12.9(5) . . . . ?
C32 C22 C29 N5 167.1(4) . . . . ?
C32 C26 C44 C40 2.8(8) . . . . ?
C33 C11 C38 S2 177.9(3) . . . . ?
C33 C11 C38 C58 -2.0(7) . . . . ?
C33 C45 C57 C58 -2.4(8) . . . . ?
C34 C31 C51 C61 0.3(7) . . . . ?
C34 C43 C55 S4 -178.0(3) . . . . ?
C34 C43 C55 C61 1.3(7) . . . . ?
C37 Si1 N2 La1 109.68(18) . . . . ?
C37 Si1 N2 C21 -63.7(4) . . . . ?
C37 Si1 N4 La1 -117.10(17) . . . . ?
C37 Si1 N4 C1 82.8(4) . . . . ?
C38 S2 C3 N3 0.4(3) . . . . ?
C38 S2 C3 C2 -177.3(3) . . . . ?
C38 C11 C33 C45 1.5(6) . . . . ?
C40 C16 C22 C29 -171.2(4) . . . . ?
C40 C16 C22 C32 4.9(6) . . . . ?
C41 C56 C62 C59 0.7(9) . . . . ?
C42 Si2 N6 La1 121.7(2) . . . . ?
C42 Si2 N6 C16 -41.9(4) . . . . ?
C42 Si2 N8 La1 -132.3(2) . . . . ?
C42 Si2 N8 C28 73.1(4) . . . . ?
C43 N7 C48 S4 0.4(4) . . . . ?
C43 N7 C48 C18 177.5(4) . . . . ?
C43 C55 C61 C51 -0.3(7) . . . . ?
C44 C26 C32 C22 -2.0(7) . . . . ?
C45 C57 C58 C38 1.9(8) . . . . ?
C46 C39 C49 C21 -0.6(7) . . . . ?
C48 S4 C55 C43 0.7(3) . . . . ?
C48 S4 C55 C61 -178.6(5) . . . . ?
C48 N7 C43 C34 177.3(4) . . . . ?
C48 N7 C43 C55 0.2(5) . . . . ?
C48 C18 C28 N8 10.1(6) . . . . ?
C48 C18 C28 C41 -171.7(4) . . . . ?
C48 C18 C59 C62 173.7(5) . . . . ?
C49 C39 C46 C12 1.1(7) . . . . ?
C51 C31 C34 C43 0.7(7) . . . . ?
C52 Si2 N6 La1 -118.7(2) . . . . ?
C52 Si2 N6 C16 77.7(4) . . . . ?
C52 Si2 N8 La1 111.5(2) . . . . ?
C52 Si2 N8 C28 -43.2(5) . . . . ?
C55 S4 C48 N7 -0.7(3) . . . . ?
C55 S4 C48 C18 -178.2(3) . . . . ?
C59 C18 C28 N8 -173.3(4) . . . . ?
C59 C18 C28 C41 4.9(6) . . . . ?
C59 C18 C48 S4 -22.8(5) . . . . ?
C59 C18 C48 N7 160.1(4) . . . . ?
O1 C63 C65 C53 18.1(6) . . . . ?
O2 C66 C69 C67 -28.6(8) . . . . ?
O3 C54 C71 C72 31.8(7) . . . . ?
O3 C70 C72 C71 12.2(8) . . . . ?
O4 C35 C50 C60 31.6(5) . . . . ?
O4 C47 C60 C50 29.0(5) . . . . ?
C35 O4 C47 C60 -10.1(5) . . . . ?
C35 C50 C60 C47 -36.6(5) . . . . ?
C47 O4 C35 C50 -13.4(5) . . . . ?
C54 O3 C70 C72 7.8(7) . . . . ?
C54 C71 C72 C70 -26.4(8) . . . . ?
C63 O1 C64 C53 29.1(6) . . . . ?
C64 O1 C63 C65 -29.3(6) . . . . ?
C64 C53 C65 C63 -0.7(6) . . . . ?
C65 C53 C64 O1 -17.1(6) . . . . ?
C66 O2 C68 C67 1.8(7) . . . . ?
C68 O2 C66 C69 16.8(8) . . . . ?
C68 C67 C69 C66 28.9(8) . . . . ?
C69 C67 C68 O2 -19.5(8) . . . . ?
C70 O3 C54 C71 -24.3(6) . . . . ?
Li1 O1 C63 C65 175.3(5) . . . . ?
Li1 O1 C64 C53 -172.2(4) . . . . ?
Li1 O2 C66 C69 -162.2(6) . . . . ?
Li1 O2 C68 C67 -179.1(5) . . . . ?
Li1 O3 C54 C71 156.3(5) . . . . ?
Li1 O3 C70 C72 -172.8(5) . . . . ?
Li1 O4 C35 C50 -174.1(4) . . . . ?
Li1 O4 C47 C60 144.9(5) . . . . ?
C1S C2S C3S C4S 0.3(13) . . . . ?
C2S C1S C6S C5S -12.2(14) . . . . ?
C2S C3S C4S C5S -0.5(14) . . . . ?
C3S C4S C5S C6S -5.7(15) . . . . ?
C4S C5S C6S C1S 12.4(16) . . . . ?
C6S C1S C2S C3S 6.0(12) . . . . ?
C7S C1S C2S C3S 179.5(9) . . . . ?
C7S C1S C6S C5S 174.2(10) . . . . ?
C1T C2T C3T C4T 2.4(15) . . . . ?
C2T C1T C6T C5T 0.2(19) . . . . ?
C2T C3T C4T C5T -5(2) . . . . ?
C3T C4T C5T C6T 5(2) . . . . ?
C4T C5T C6T C1T -3(2) . . . . ?
C6T C1T C2T C3T 0.0(15) . . . . ?
C7T C1T C2T C3T -178.3(11) . . . . ?
C7T C1T C6T C5T 178.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa381
_database_code_depnum_ccdc_archive 'CCDC 2217654'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H44 N8 Nd S4 Si2, C16 H32 Li O4, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H92 Li N8 Nd O6 S4 Si2'
_chemical_formula_weight         1597.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
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                   19.8134(8)
_cell_length_b                   22.6439(8)
_cell_length_c                   17.0123(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7632.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1051 before and 0.0686 after correction. The Ratio of minimum to maximum transmission is 0.9450. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.891
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6824
_reflns_number_total             9096
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+9.2445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C37
 2.35 with sigma of 0.04
 C42-C43 \\sim C43-C44 \\sim C44-C45
 with sigma of 0.02
 O4-C42 \\sim O4-C45
 with sigma of 0.02
 O4-C43 \\sim O4-C44
 with sigma of 0.04
 C43-C45 \\sim C42-C44
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O4, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H29C)=Sof(H29D)=Sof(H36C)=Sof(H36D)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(O4)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(H36A)=Sof(H36B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(O3)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29C,H29D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36C,H36D), C36(H36A,H36B),
 C38(H38A,H38B), C40(H40A,H40B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.500000 0.72241(2) 0.250000 0.01890(6) Uani 1 2 d S T P . .
S1 S 0.49339(4) 0.92720(3) 0.12275(5) 0.03626(18) Uani 1 1 d . . . . .
S2 S 0.54786(4) 0.56416(3) 0.46312(4) 0.03327(17) Uani 1 1 d . . . . .
Si1 Si 0.33808(4) 0.69857(3) 0.25633(4) 0.02380(16) Uani 1 1 d . . . . .
N1 N 0.52111(11) 0.65987(10) 0.38473(12) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.40658(11) 0.65585(10) 0.27931(13) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.49696(11) 0.81515(10) 0.15492(12) 0.0231(4) Uani 1 1 d . . . . .
N4 N 0.38242(11) 0.76297(10) 0.23779(12) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.56798(14) 0.67504(12) 0.44331(15) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.29402(14) 0.83347(14) 0.26806(16) 0.0294(6) Uani 1 1 d . . . . .
H2 H 0.263794 0.802037 0.279410 0.035 Uiso 1 1 calc R . . . .
C3 C 0.35981(14) 0.81891(12) 0.23888(14) 0.0240(6) Uani 1 1 d . . . . .
C4 C 0.41884(17) 0.47115(13) 0.30293(17) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.422791 0.429417 0.306329 0.043 Uiso 1 1 calc R . . . .
C5 C 0.40925(13) 0.59677(12) 0.29023(15) 0.0240(6) Uani 1 1 d . . . . .
C6 C 0.46315(15) 0.50749(13) 0.34245(16) 0.0298(6) Uani 1 1 d . . . . .
H6 H 0.497581 0.489942 0.373523 0.036 Uiso 1 1 calc R . . . .
C7 C 0.27230(16) 0.88992(14) 0.28048(18) 0.0355(7) Uani 1 1 d . . . . .
H7 H 0.228684 0.896608 0.301909 0.043 Uiso 1 1 calc R . . . .
C8 C 0.59562(15) 0.73088(13) 0.45619(16) 0.0303(6) Uani 1 1 d . . . . .
H8 H 0.581434 0.763624 0.425447 0.036 Uiso 1 1 calc R . . . .
C9 C 0.66568(16) 0.69039(15) 0.55938(17) 0.0374(7) Uani 1 1 d . . . . .
H9 H 0.699566 0.696157 0.598132 0.045 Uiso 1 1 calc R . . . .
C10 C 0.36336(15) 0.55744(13) 0.25241(17) 0.0300(6) Uani 1 1 d . . . . .
H10 H 0.327749 0.573714 0.221936 0.036 Uiso 1 1 calc R . . . .
C11 C 0.63854(16) 0.63473(15) 0.54849(17) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.652925 0.602231 0.579569 0.043 Uiso 1 1 calc R . . . .
C12 C 0.59342(15) 0.78430(14) 0.07123(16) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.588586 0.743744 0.084397 0.037 Uiso 1 1 calc R . . . .
C13 C 0.58944(15) 0.62772(13) 0.49054(15) 0.0292(6) Uani 1 1 d . . . . .
C14 C 0.27744(15) 0.69449(14) 0.34152(18) 0.0349(7) Uani 1 1 d . . . . .
H14A H 0.269467 0.653047 0.355279 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.234618 0.713086 0.326719 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.296690 0.715217 0.386842 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.39930(14) 0.86855(12) 0.21377(15) 0.0247(6) Uani 1 1 d . . . . .
C16 C 0.54975(14) 0.82658(13) 0.10234(15) 0.0260(6) Uani 1 1 d . . . . .
C17 C 0.28368(15) 0.67864(14) 0.16922(17) 0.0342(7) Uani 1 1 d . . . . .
H17A H 0.263380 0.714544 0.147409 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.247923 0.651539 0.186037 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.311488 0.659489 0.128972 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.45953(14) 0.56934(12) 0.33871(14) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.50599(13) 0.60323(12) 0.38753(14) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.36835(16) 0.49692(14) 0.25807(17) 0.0356(7) Uani 1 1 d . . . . .
H20 H 0.336920 0.472614 0.231012 0.043 Uiso 1 1 calc R . . . .
C21 C 0.37511(16) 0.92653(14) 0.22847(18) 0.0332(7) Uani 1 1 d . . . . .
H21 H 0.402908 0.959029 0.214386 0.040 Uiso 1 1 calc R . . . .
C22 C 0.55712(15) 0.88565(14) 0.08032(17) 0.0326(7) Uani 1 1 d . . . . .
C23 C 0.31353(17) 0.93783(14) 0.26201(18) 0.0386(7) Uani 1 1 d . . . . .
H23 H 0.299386 0.977153 0.272357 0.046 Uiso 1 1 calc R . . . .
C24 C 0.64400(16) 0.73812(15) 0.51432(17) 0.0356(7) Uani 1 1 d . . . . .
H24 H 0.662612 0.776156 0.523534 0.043 Uiso 1 1 calc R . . . .
C25 C 0.46121(14) 0.86316(12) 0.16933(15) 0.0245(6) Uani 1 1 d . . . . .
C26 C 0.64400(16) 0.80280(16) 0.02068(17) 0.0395(8) Uani 1 1 d . . . . .
H26 H 0.673875 0.774418 -0.001247 0.047 Uiso 1 1 calc R . . . .
C27 C 0.60873(17) 0.90455(17) 0.0311(2) 0.0447(8) Uani 1 1 d . . . . .
H27 H 0.614088 0.945129 0.018369 0.054 Uiso 1 1 calc R . . . .
C28 C 0.65197(17) 0.86229(17) 0.00133(19) 0.0467(9) Uani 1 1 d . . . . .
H28 H 0.687585 0.873840 -0.032756 0.056 Uiso 1 1 calc R . . . .
O1 O 0.44544(14) 0.73365(13) 0.68581(17) 0.0636(8) Uani 1 1 d . . . . .
O2 O 0.54993(16) 0.83144(13) 0.67774(18) 0.0687(8) Uani 1 1 d . . . . .
C29 C 0.6002(2) 0.8732(2) 0.7018(3) 0.0702(12) Uani 1 1 d . . . . .
H29C H 0.643757 0.865627 0.675105 0.084 Uiso 0.588(6) 1 calc R . . A 2
H29D H 0.607197 0.871947 0.759370 0.084 Uiso 0.588(6) 1 calc R . . A 2
H29A H 0.588495 0.889033 0.754297 0.084 Uiso 0.412(6) 1 calc R . . A 1
H29B H 0.644472 0.853194 0.705874 0.084 Uiso 0.412(6) 1 calc R . . A 1
C30 C 0.3783(2) 0.7169(2) 0.6960(3) 0.0798(15) Uani 1 1 d . . . . .
H30A H 0.348166 0.750763 0.684748 0.096 Uiso 1 1 calc R . . . .
H30B H 0.370693 0.704309 0.751009 0.096 Uiso 1 1 calc R . . . .
C31 C 0.3630(3) 0.6676(2) 0.6418(3) 0.0829(15) Uani 1 1 d . . . . .
H31A H 0.345004 0.633240 0.670982 0.099 Uiso 1 1 calc R . . . .
H31B H 0.329554 0.679842 0.601780 0.099 Uiso 1 1 calc R . . . .
C32 C 0.4280(3) 0.6531(3) 0.6048(4) 0.102(2) Uani 1 1 d . . . . .
H32A H 0.443214 0.613483 0.621944 0.122 Uiso 1 1 calc R . . . .
H32B H 0.423136 0.652732 0.546854 0.122 Uiso 1 1 calc R . . . .
C33 C 0.5240(3) 0.85238(19) 0.6035(3) 0.0702(12) Uani 1 1 d . . . . .
H33A H 0.476029 0.841071 0.597415 0.084 Uiso 1 1 calc R . . . .
H33B H 0.550034 0.835179 0.559424 0.084 Uiso 1 1 calc R . . . .
C34 C 0.4747(3) 0.6957(3) 0.6273(4) 0.098(2) Uani 1 1 d . . . . .
H34A H 0.488313 0.719383 0.581028 0.117 Uiso 1 1 calc R . . . .
H34B H 0.515476 0.676346 0.648900 0.117 Uiso 1 1 calc R . . . .
C36 C 0.5309(3) 0.9165(2) 0.6041(3) 0.0889(17) Uani 1 1 d . . . . .
H36C H 0.486017 0.935611 0.606126 0.107 Uiso 0.588(6) 1 calc R . . A 2
H36D H 0.554851 0.930209 0.556435 0.107 Uiso 0.588(6) 1 calc R . . A 2
H36A H 0.495075 0.935770 0.635518 0.107 Uiso 0.412(6) 1 calc R . . A 1
H36B H 0.531510 0.933234 0.550388 0.107 Uiso 0.412(6) 1 calc R . . A 1
C38 C 0.5712(4) 0.9310(4) 0.6770(5) 0.0469(18) Uani 0.588(6) 1 d . . . A 2
H38A H 0.607356 0.959757 0.665094 0.056 Uiso 0.588(6) 1 calc R . . A 2
H38B H 0.541743 0.947449 0.718600 0.056 Uiso 0.588(6) 1 calc R . . A 2
C40 C 0.6050(10) 0.9208(8) 0.6469(11) 0.112(7) Uani 0.412(6) 1 d . . . A 1
H40A H 0.642218 0.914619 0.608976 0.134 Uiso 0.412(6) 1 calc R . . A 1
H40B H 0.611224 0.959201 0.673787 0.134 Uiso 0.412(6) 1 calc R . . A 1
Li1 Li 0.500000 0.7842(4) 0.750000 0.059(2) Uani 1 2 d S T P . .
O3 O 0.2558(7) 0.6046(6) 0.5058(8) 0.142(5) Uiso 0.412(6) 1 d . . . A 1
C35 C 0.3020(7) 0.5391(6) 0.4764(7) 0.063(3) Uiso 0.412(6) 1 d D . . A 1
H35A H 0.308358 0.537934 0.418698 0.076 Uiso 0.412(6) 1 calc R . . A 1
H35B H 0.346751 0.537530 0.502239 0.076 Uiso 0.412(6) 1 calc R . . A 1
C37 C 0.2224(8) 0.5859(7) 0.5559(9) 0.092(4) Uiso 0.412(6) 1 d D . . A 1
H37A H 0.175807 0.600558 0.547809 0.110 Uiso 0.412(6) 1 calc R . . A 1
H37B H 0.238696 0.602766 0.606149 0.110 Uiso 0.412(6) 1 calc R . . A 1
C39 C 0.2194(7) 0.5248(6) 0.5643(7) 0.079(4) Uiso 0.412(6) 1 d . . . A 1
H39A H 0.172673 0.510292 0.557118 0.094 Uiso 0.412(6) 1 calc R . . A 1
H39B H 0.235599 0.512617 0.616981 0.094 Uiso 0.412(6) 1 calc R . . A 1
C41 C 0.2674(8) 0.5000(7) 0.4976(9) 0.099(5) Uiso 0.412(6) 1 d . . . A 1
H41A H 0.295406 0.467326 0.518471 0.119 Uiso 0.412(6) 1 calc R . . A 1
H41B H 0.240249 0.484701 0.453220 0.119 Uiso 0.412(6) 1 calc R . . A 1
O4 O 0.1917(3) 0.5475(3) 0.4575(3) 0.084(2) Uiso 0.588(6) 1 d D U . A 2
C42 C 0.1978(6) 0.5607(7) 0.5336(8) 0.127(4) Uiso 0.588(6) 1 d D U . A 2
H42A H 0.160788 0.543422 0.565152 0.152 Uiso 0.588(6) 1 calc R . . A 2
H42B H 0.199425 0.603923 0.542302 0.152 Uiso 0.588(6) 1 calc R . . A 2
C43 C 0.2738(6) 0.5279(6) 0.5539(7) 0.124(4) Uiso 0.588(6) 1 d D U . A 2
H43A H 0.292911 0.539189 0.605526 0.149 Uiso 0.588(6) 1 calc R . . A 2
H43B H 0.273461 0.484442 0.547442 0.149 Uiso 0.588(6) 1 calc R . . A 2
C44 C 0.3064(8) 0.5620(8) 0.4821(8) 0.167(8) Uiso 0.588(6) 1 d D U . A 2
H44A H 0.353710 0.550807 0.470510 0.201 Uiso 0.588(6) 1 calc R . . A 2
H44B H 0.300862 0.605462 0.483970 0.201 Uiso 0.588(6) 1 calc R . . A 2
C45 C 0.2495(4) 0.5274(4) 0.4281(5) 0.076(2) Uiso 0.588(6) 1 d D U . A 2
H45A H 0.254050 0.537630 0.371770 0.091 Uiso 0.588(6) 1 calc R . . A 2
H45B H 0.253093 0.483991 0.434213 0.091 Uiso 0.588(6) 1 calc R . . A 2


_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
Nd1 Si1 3.2550(7) . ?
Nd1 Si1 3.2550(7) 3_655 ?
Nd1 N1 2.726(2) . ?
Nd1 N1 2.726(2) 3_655 ?
Nd1 N2 2.438(2) 3_655 ?
Nd1 N2 2.438(2) . ?
Nd1 N3 2.652(2) . ?
Nd1 N3 2.651(2) 3_655 ?
Nd1 N4 2.513(2) . ?
Nd1 N4 2.513(2) 3_655 ?
S1 C22 1.732(3) . ?
S1 C25 1.771(3) . ?
S2 C13 1.723(3) . ?
S2 C19 1.768(3) . ?
Si1 N2 1.712(2) . ?
Si1 N4 1.732(2) . ?
Si1 C14 1.885(3) . ?
Si1 C17 1.887(3) . ?
N1 C1 1.405(3) . ?
N1 C19 1.318(4) . ?
N2 C5 1.352(3) . ?
N3 C16 1.400(3) . ?
N3 C25 1.321(3) . ?
N4 C3 1.344(3) . ?
C1 C8 1.395(4) . ?
C1 C13 1.405(4) . ?
C2 C3 1.433(4) . ?
C2 C7 1.365(4) . ?
C3 C15 1.435(4) . ?
C4 C6 1.378(4) . ?
C4 C20 1.387(4) . ?
C5 C10 1.426(4) . ?
C5 C18 1.435(4) . ?
C6 C18 1.404(4) . ?
C7 C23 1.394(5) . ?
C8 C24 1.387(4) . ?
C9 C11 1.383(4) . ?
C9 C24 1.393(4) . ?
C10 C20 1.377(4) . ?
C11 C13 1.394(4) . ?
C12 C16 1.395(4) . ?
C12 C26 1.386(4) . ?
C15 C21 1.420(4) . ?
C15 C25 1.446(4) . ?
C16 C22 1.397(4) . ?
C18 C19 1.458(4) . ?
C21 C23 1.371(4) . ?
C22 C27 1.389(4) . ?
C26 C28 1.396(5) . ?
C27 C28 1.381(5) . ?
O1 C30 1.394(5) . ?
O1 C34 1.437(5) . ?
O1 Li1 1.916(6) . ?
O2 C29 1.434(5) . ?
O2 C33 1.443(5) . ?
O2 Li1 1.906(6) . ?
C29 C38 1.488(10) . ?
C29 C40 1.428(16) . ?
C30 C31 1.479(6) . ?
C31 C32 1.470(6) . ?
C32 C34 1.392(7) . ?
C33 C36 1.458(6) . ?
C36 C38 1.511(10) . ?
C36 C40 1.641(18) . ?
O3 C35 1.813(19) . ?
O3 C37 1.160(17) . ?
C35 C41 1.177(17) . ?
C37 C39 1.394(19) . ?
C39 C41 1.583(19) . ?
O4 C42 1.335(12) . ?
O4 C45 1.329(9) . ?
C42 C43 1.714(14) . ?
C43 C44 1.584(15) . ?
C44 C45 1.654(14) . ?

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
Si1 Nd1 Si1 160.91(3) 3_655 . ?
N1 Nd1 Si1 92.13(5) 3_655 3_655 ?
N1 Nd1 Si1 77.91(5) 3_655 . ?
N1 Nd1 Si1 92.13(5) . . ?
N1 Nd1 Si1 77.91(5) . 3_655 ?
N1 Nd1 N1 117.42(10) 3_655 . ?
N2 Nd1 Si1 130.73(6) . 3_655 ?
N2 Nd1 Si1 130.73(6) 3_655 . ?
N2 Nd1 Si1 30.97(5) 3_655 3_655 ?
N2 Nd1 Si1 30.97(5) . . ?
N2 Nd1 N1 74.60(7) 3_655 . ?
N2 Nd1 N1 67.89(7) . . ?
N2 Nd1 N1 74.60(7) . 3_655 ?
N2 Nd1 N1 67.89(7) 3_655 3_655 ?
N2 Nd1 N2 103.66(11) 3_655 . ?
N2 Nd1 N3 126.65(7) . . ?
N2 Nd1 N3 112.46(7) . 3_655 ?
N2 Nd1 N3 112.46(7) 3_655 . ?
N2 Nd1 N3 126.65(7) 3_655 3_655 ?
N2 Nd1 N4 155.90(7) . 3_655 ?
N2 Nd1 N4 62.55(7) 3_655 3_655 ?
N2 Nd1 N4 62.55(7) . . ?
N2 Nd1 N4 155.90(7) 3_655 . ?
N3 Nd1 Si1 97.42(5) . . ?
N3 Nd1 Si1 97.68(5) . 3_655 ?
N3 Nd1 Si1 97.67(5) 3_655 . ?
N3 Nd1 Si1 97.42(5) 3_655 3_655 ?
N3 Nd1 N1 158.08(7) 3_655 3_655 ?
N3 Nd1 N1 83.97(7) 3_655 . ?
N3 Nd1 N1 158.08(7) . . ?
N3 Nd1 N1 83.97(7) . 3_655 ?
N3 Nd1 N3 75.25(9) 3_655 . ?
N4 Nd1 Si1 31.75(5) 3_655 3_655 ?
N4 Nd1 Si1 166.32(5) 3_655 . ?
N4 Nd1 Si1 31.74(5) . . ?
N4 Nd1 Si1 166.32(5) . 3_655 ?
N4 Nd1 N1 113.68(7) 3_655 3_655 ?
N4 Nd1 N1 113.67(7) . . ?
N4 Nd1 N1 88.75(7) . 3_655 ?
N4 Nd1 N1 88.75(7) 3_655 . ?
N4 Nd1 N3 77.40(7) . 3_655 ?
N4 Nd1 N3 77.41(7) 3_655 . ?
N4 Nd1 N3 68.84(7) 3_655 3_655 ?
N4 Nd1 N3 68.83(7) . . ?
N4 Nd1 N4 137.11(10) 3_655 . ?
C22 S1 C25 90.24(14) . . ?
C13 S2 C19 90.19(13) . . ?
N2 Si1 Nd1 47.15(8) . . ?
N2 Si1 N4 96.62(11) . . ?
N2 Si1 C14 107.59(13) . . ?
N2 Si1 C17 119.80(13) . . ?
N4 Si1 Nd1 49.78(8) . . ?
N4 Si1 C14 120.32(13) . . ?
N4 Si1 C17 110.37(12) . . ?
C14 Si1 Nd1 131.45(10) . . ?
C14 Si1 C17 103.18(14) . . ?
C17 Si1 Nd1 125.21(10) . . ?
C1 N1 Nd1 124.80(17) . . ?
C19 N1 Nd1 120.06(16) . . ?
C19 N1 C1 111.3(2) . . ?
Si1 N2 Nd1 101.88(10) . . ?
C5 N2 Nd1 127.59(17) . . ?
C5 N2 Si1 128.45(19) . . ?
C16 N3 Nd1 121.27(17) . . ?
C25 N3 Nd1 123.44(17) . . ?
C25 N3 C16 111.5(2) . . ?
Si1 N4 Nd1 98.48(10) . . ?
C3 N4 Nd1 130.74(18) . . ?
C3 N4 Si1 128.48(19) . . ?
N1 C1 C13 114.8(2) . . ?
C8 C1 N1 126.3(2) . . ?
C8 C1 C13 118.8(3) . . ?
C7 C2 C3 123.8(3) . . ?
N4 C3 C2 121.7(3) . . ?
N4 C3 C15 123.6(2) . . ?
C2 C3 C15 114.8(3) . . ?
C6 C4 C20 118.5(3) . . ?
N2 C5 C10 122.1(2) . . ?
N2 C5 C18 122.3(2) . . ?
C10 C5 C18 115.6(2) . . ?
C4 C6 C18 122.7(3) . . ?
C2 C7 C23 120.6(3) . . ?
C24 C8 C1 119.4(3) . . ?
C11 C9 C24 120.9(3) . . ?
C20 C10 C5 123.0(3) . . ?
C9 C11 C13 118.0(3) . . ?
C26 C12 C16 118.5(3) . . ?
C1 C13 S2 109.7(2) . . ?
C11 C13 S2 128.3(2) . . ?
C11 C13 C1 121.9(3) . . ?
C3 C15 C25 123.5(2) . . ?
C21 C15 C3 119.2(3) . . ?
C21 C15 C25 117.2(3) . . ?
C12 C16 N3 125.4(3) . . ?
C12 C16 C22 119.4(3) . . ?
C22 C16 N3 115.2(3) . . ?
C5 C18 C19 122.5(2) . . ?
C6 C18 C5 119.6(2) . . ?
C6 C18 C19 117.8(2) . . ?
N1 C19 S2 114.0(2) . . ?
N1 C19 C18 129.4(2) . . ?
C18 C19 S2 116.6(2) . . ?
C10 C20 C4 120.6(3) . . ?
C23 C21 C15 123.1(3) . . ?
C16 C22 S1 109.4(2) . . ?
C27 C22 S1 128.3(3) . . ?
C27 C22 C16 122.2(3) . . ?
C21 C23 C7 118.0(3) . . ?
C8 C24 C9 120.9(3) . . ?
N3 C25 S1 113.4(2) . . ?
N3 C25 C15 128.4(2) . . ?
C15 C25 S1 118.1(2) . . ?
C12 C26 C28 121.3(3) . . ?
C28 C27 C22 117.7(3) . . ?
C27 C28 C26 120.8(3) . . ?
C30 O1 C34 108.0(3) . . ?
C30 O1 Li1 129.1(3) . . ?
C34 O1 Li1 121.6(3) . . ?
C29 O2 C33 106.3(3) . . ?
C29 O2 Li1 123.2(3) . . ?
C33 O2 Li1 124.3(3) . . ?
O2 C29 C38 103.3(4) . . ?
C40 C29 O2 111.0(7) . . ?
O1 C30 C31 108.8(4) . . ?
C32 C31 C30 104.9(4) . . ?
C34 C32 C31 108.0(4) . . ?
O2 C33 C36 106.7(4) . . ?
C32 C34 O1 109.7(4) . . ?
C33 C36 C38 105.8(5) . . ?
C33 C36 C40 98.4(7) . . ?
C29 C38 C36 104.2(6) . . ?
C29 C40 C36 100.7(10) . . ?
O1 Li1 O1 106.6(5) . 3_656 ?
O2 Li1 O1 114.21(12) . 3_656 ?
O2 Li1 O1 114.20(12) 3_656 . ?
O2 Li1 O1 105.10(13) 3_656 3_656 ?
O2 Li1 O1 105.10(13) . . ?
O2 Li1 O2 111.7(5) 3_656 . ?
C37 O3 C35 101.1(12) . . ?
C41 C35 O3 103.7(12) . . ?
O3 C37 C39 117.5(15) . . ?
C37 C39 C41 104.7(12) . . ?
C35 C41 C39 107.7(13) . . ?
C45 O4 C42 111.4(8) . . ?
O4 C42 C43 100.2(9) . . ?
C44 C43 C42 89.5(9) . . ?
C43 C44 C45 85.3(8) . . ?
O4 C45 C44 102.5(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa340
_database_code_depnum_ccdc_archive 'CCDC 2217655'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H84 K La N8 O5 S4 Si2'
_chemical_formula_sum            'C76 H84 K La N8 O5 S4 Si2'
_chemical_formula_weight         1551.94
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0298(9)
_cell_length_b                   17.5784(11)
_cell_length_c                   26.4091(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.461(2)
_cell_angle_gamma                90
_cell_volume                     7394.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0937 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.9354. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99343
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.606
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16942
_reflns_number_total             20204
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         20204
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+3.3827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C82 = C71-C70 = C84-C83 = C72-C71 = C72-C69 = C84-C81
 1.5 with sigma of 0.02
 C73-C74 \\sim C74-C75 \\sim C75-C76
 with sigma of 0.02
 O2-C73 \\sim O2-C76
 with sigma of 0.02
 O2-C74 \\sim O2-C75
 with sigma of 0.04
 C74-C76 \\sim C73-C75
 with sigma of 0.04
 C77-C78 \\sim C78-C79 \\sim C79-C80
 with sigma of 0.02
 O1-C77 \\sim O1-C80
 with sigma of 0.02
 O1-C78 \\sim O1-C79
 with sigma of 0.04
 C78-C80 \\sim C77-C79
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O1 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O2, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C77, C78, C79, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C81, C82, C83, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80B)=Sof(H80A)=1-FVAR(1)
 Sof(O2)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(1)
 Sof(O7)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=1-FVAR(2)
 Sof(O6)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
 C80(H80B,H80A), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C18(H18),
 C19(H19), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C34(H34), C36(H36), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44),
 C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C53(H53), C55(H55), C56(H56),
  C58(H58)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.75566(2) 0.65523(2) 0.68876(2) 0.01426(3) Uani 1 1 d . . . . .
K1 K 0.29594(3) 0.77111(3) 0.54002(2) 0.03751(11) Uani 1 1 d . . . . .
S1 S 0.60878(3) 0.50800(3) 0.53430(2) 0.02399(9) Uani 1 1 d . . . . .
S2 S 0.88282(3) 0.82474(3) 0.84123(2) 0.02953(11) Uani 1 1 d . . . . .
S3 S 0.87710(3) 0.49288(3) 0.83984(2) 0.03076(11) Uani 1 1 d . . . . .
S4 S 0.64459(3) 0.83251(3) 0.53553(2) 0.03052(11) Uani 1 1 d . . . . .
Si1 Si 0.94572(3) 0.63705(3) 0.64976(2) 0.01818(9) Uani 1 1 d . . . . .
Si2 Si 0.56830(3) 0.67194(3) 0.73162(2) 0.01925(10) Uani 1 1 d . . . . .
O1 O 0.3631(9) 0.9073(8) 0.5704(6) 0.063(4) Uani 0.391(10) 1 d D U P A 2
O2 O 0.3742(7) 0.8969(6) 0.5789(4) 0.068(2) Uani 0.609(10) 1 d D U P A 1
O3 O 0.26183(13) 0.74615(11) 0.63696(7) 0.0618(5) Uani 1 1 d . . . . .
O4 O 0.14513(11) 0.83602(11) 0.50536(7) 0.0553(5) Uani 1 1 d . . . . .
O5 O 0.21495(12) 0.64508(10) 0.50744(7) 0.0521(5) Uani 1 1 d . . . . .
O6 O 0.3374(8) 0.8075(8) 0.4470(6) 0.078(3) Uani 0.497(17) 1 d . U P A 1
O7 O 0.3349(9) 0.8008(7) 0.4431(5) 0.086(4) Uani 0.503(17) 1 d . U P A 2
N1 N 0.69116(9) 0.54989(8) 0.62000(5) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.84706(9) 0.63021(8) 0.61691(5) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.81435(9) 0.76605(8) 0.75659(5) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.91511(9) 0.65574(8) 0.70877(5) 0.0184(3) Uani 1 1 d . . . . .
N5 N 0.79631(9) 0.54322(8) 0.75611(5) 0.0200(3) Uani 1 1 d . . . . .
N6 N 0.66562(9) 0.65255(8) 0.76247(5) 0.0195(3) Uani 1 1 d . . . . .
N7 N 0.71144(9) 0.76609(8) 0.61785(5) 0.0197(3) Uani 1 1 d . . . . .
N8 N 0.59729(9) 0.67679(8) 0.67107(5) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.98613(12) 0.68553(11) 0.84588(7) 0.0256(4) Uani 1 1 d . . . . .
H1 H 0.969164 0.712085 0.874337 0.031 Uiso 1 1 calc R . . . .
C2 C 0.62933(11) 0.49856(10) 0.63160(7) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.72445(12) 0.61350(11) 0.48982(7) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.670437 0.597561 0.475168 0.029 Uiso 1 1 calc R . . . .
C4 C 0.61672(12) 0.47485(11) 0.68049(7) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.651696 0.492966 0.709405 0.032 Uiso 1 1 calc R . . . .
C5 C 0.45021(12) 0.66250(11) 0.52910(8) 0.0281(4) Uani 1 1 d . . . . .
H5 H 0.417614 0.657700 0.496914 0.034 Uiso 1 1 calc R . . . .
C6 C 1.05576(13) 0.63973(12) 0.85305(8) 0.0321(4) Uani 1 1 d . . . . .
H6 H 1.086133 0.634157 0.885863 0.039 Uiso 1 1 calc R . . . .
C7 C 0.49158(12) 0.59830(12) 0.74973(8) 0.0320(4) Uani 1 1 d . . . . .
H7A H 0.504106 0.549189 0.734732 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.434352 0.613867 0.736956 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.496356 0.593545 0.786914 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.87499(11) 0.75421(10) 0.79339(6) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.57732(11) 0.47053(10) 0.58952(7) 0.0219(4) Uani 1 1 d . . . . .
C10 C 1.08094(12) 0.60149(12) 0.81097(8) 0.0323(4) Uani 1 1 d . . . . .
H10 H 1.130068 0.570863 0.814943 0.039 Uiso 1 1 calc R . . . .
C11 C 0.93877(11) 0.69475(10) 0.79798(6) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.42458(12) 0.62789(12) 0.57231(8) 0.0295(4) Uani 1 1 d . . . . .
H12 H 0.373908 0.599397 0.569508 0.035 Uiso 1 1 calc R . . . .
C13 C 0.96099(10) 0.65309(10) 0.75467(7) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.68878(10) 0.56016(9) 0.57037(6) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.74586(11) 0.60378(10) 0.54281(6) 0.0189(3) Uani 1 1 d . . . . .
C16 C 1.01578(11) 0.71703(11) 0.63276(7) 0.0265(4) Uani 1 1 d . . . . .
H16A H 0.981470 0.761747 0.622485 0.040 Uiso 1 1 calc GR . . . .
H16B H 1.046591 0.701135 0.604531 0.040 Uiso 1 1 calc GR . . . .
H16C H 1.055709 0.729788 0.662409 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.76438(11) 0.61191(10) 0.83439(7) 0.0216(4) Uani 1 1 d . . . . .
C18 C 1.03550(12) 0.60771(11) 0.76402(7) 0.0267(4) Uani 1 1 d . . . . .
H18 H 1.054254 0.580643 0.736294 0.032 Uiso 1 1 calc R . . . .
C19 C 0.87654(13) 0.91458(12) 0.62776(8) 0.0327(4) Uani 1 1 d . . . . .
H19 H 0.924712 0.930866 0.649286 0.039 Uiso 1 1 calc R . . . .
C20 C 0.82536(11) 0.63131(10) 0.56639(6) 0.0185(3) Uani 1 1 d . . . . .
C21 C 0.69088(11) 0.65228(10) 0.81269(7) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.47160(11) 0.63451(11) 0.61873(7) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.451450 0.611184 0.647440 0.031 Uiso 1 1 calc R . . . .
C23 C 0.79901(12) 0.87257(11) 0.80942(7) 0.0268(4) Uani 1 1 d . . . . .
C24 C 0.52350(12) 0.70363(11) 0.53402(7) 0.0247(4) Uani 1 1 d . . . . .
H24 H 0.540815 0.727752 0.504750 0.030 Uiso 1 1 calc R . . . .
C25 C 0.70358(12) 0.86245(11) 0.73241(8) 0.0289(4) Uani 1 1 d . . . . .
H25 H 0.683380 0.836713 0.701839 0.035 Uiso 1 1 calc R . . . .
C26 C 0.83533(12) 0.84948(11) 0.64010(8) 0.0272(4) Uani 1 1 d . . . . .
H26 H 0.855479 0.820361 0.669238 0.033 Uiso 1 1 calc R . . . .
C27 C 0.51188(12) 0.42040(11) 0.59525(8) 0.0285(4) Uani 1 1 d . . . . .
H27 H 0.476569 0.402260 0.566477 0.034 Uiso 1 1 calc R . . . .
C28 C 0.76157(14) 0.93999(13) 0.82276(9) 0.0385(5) Uani 1 1 d . . . . .
H28 H 0.780896 0.965767 0.853473 0.046 Uiso 1 1 calc R . . . .
C29 C 0.66703(14) 0.92990(13) 0.74551(9) 0.0380(5) Uani 1 1 d . . . . .
H29 H 0.621500 0.950422 0.723592 0.046 Uiso 1 1 calc R . . . .
C30 C 0.80651(11) 0.55672(10) 0.80546(7) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.77039(11) 0.83283(10) 0.76469(7) 0.0219(4) Uani 1 1 d . . . . .
C32 C 0.76319(11) 0.82716(10) 0.60881(7) 0.0217(4) Uani 1 1 d . . . . .
C33 C 1.00886(12) 0.54896(11) 0.63969(8) 0.0284(4) Uani 1 1 d . . . . .
H33A H 0.985822 0.505801 0.657059 0.043 Uiso 1 1 calc GR . . . .
H33B H 1.067441 0.557143 0.653631 0.043 Uiso 1 1 calc GR . . . .
H33C H 1.006123 0.538132 0.603136 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.79279(13) 0.62115(12) 0.88674(7) 0.0287(4) Uani 1 1 d . . . . .
H34 H 0.842909 0.596068 0.900234 0.034 Uiso 1 1 calc R . . . .
C35 C 0.51536(13) 0.76407(12) 0.74430(9) 0.0351(5) Uani 1 1 d . . . . .
H35A H 0.557524 0.804498 0.749663 0.053 Uiso 1 1 calc GR . . . .
H35B H 0.486244 0.758875 0.774824 0.053 Uiso 1 1 calc GR . . . .
H35C H 0.474654 0.776960 0.715055 0.053 Uiso 1 1 calc GR . . . .
C36 C 0.55205(13) 0.42428(12) 0.68603(8) 0.0317(4) Uani 1 1 d . . . . .
H36 H 0.543206 0.407332 0.719169 0.038 Uiso 1 1 calc R . . . .
C37 C 0.84149(11) 0.47957(10) 0.74338(7) 0.0228(4) Uani 1 1 d . . . . .
C38 C 0.77796(13) 0.64485(12) 0.45855(7) 0.0300(4) Uani 1 1 d . . . . .
H38 H 0.761437 0.650986 0.423094 0.036 Uiso 1 1 calc R . . . .
C39 C 0.85754(13) 0.66749(13) 0.48042(7) 0.0332(5) Uani 1 1 d . . . . .
H39 H 0.896369 0.687867 0.459381 0.040 Uiso 1 1 calc R . . . .
C40 C 0.69579(15) 0.96829(13) 0.79026(9) 0.0420(5) Uani 1 1 d . . . . .
H40 H 0.669670 1.014522 0.798411 0.050 Uiso 1 1 calc R . . . .
C41 C 0.54969(11) 0.67488(10) 0.62612(7) 0.0195(3) Uani 1 1 d . . . . .
C42 C 0.64588(11) 0.76218(10) 0.58329(6) 0.0201(3) Uani 1 1 d . . . . .
C43 C 0.77996(14) 0.93486(12) 0.55256(8) 0.0351(5) Uani 1 1 d . . . . .
H43 H 0.761995 0.962869 0.522540 0.042 Uiso 1 1 calc R . . . .
C44 C 0.83917(13) 0.44797(11) 0.69490(8) 0.0299(4) Uani 1 1 d . . . . .
H44 H 0.808012 0.471768 0.666505 0.036 Uiso 1 1 calc R . . . .
C45 C 0.93540(13) 0.37851(12) 0.77775(9) 0.0358(5) Uani 1 1 d . . . . .
H45 H 0.969074 0.355891 0.805642 0.043 Uiso 1 1 calc R . . . .
C46 C 0.84937(13) 0.95699(12) 0.58461(9) 0.0358(5) Uani 1 1 d . . . . .
H46 H 0.879003 1.001691 0.577178 0.043 Uiso 1 1 calc R . . . .
C47 C 0.57404(11) 0.71128(10) 0.58116(6) 0.0197(3) Uani 1 1 d . . . . .
C48 C 0.10627(16) 0.55633(16) 0.50168(10) 0.0513(6) Uani 1 1 d . . . . .
H48A H 0.056359 0.581381 0.513143 0.062 Uiso 1 1 calc R . . . .
H48B H 0.099274 0.500493 0.503678 0.062 Uiso 1 1 calc R . . . .
C49 C 0.88026(13) 0.66070(12) 0.53172(7) 0.0293(4) Uani 1 1 d . . . . .
H49 H 0.935133 0.676213 0.545072 0.035 Uiso 1 1 calc R . . . .
C50 C 0.64721(13) 0.69339(12) 0.84843(7) 0.0302(4) Uani 1 1 d . . . . .
H50 H 0.595675 0.717452 0.836459 0.036 Uiso 1 1 calc R . . . .
C51 C 0.67622(14) 0.69962(14) 0.89901(8) 0.0368(5) Uani 1 1 d . . . . .
H51 H 0.644961 0.728084 0.920954 0.044 Uiso 1 1 calc R . . . .
C52 C 0.73694(12) 0.87030(11) 0.56544(7) 0.0266(4) Uani 1 1 d . . . . .
C53 C 0.49970(13) 0.39774(12) 0.64400(8) 0.0321(4) Uani 1 1 d . . . . .
H53 H 0.455231 0.363768 0.648917 0.039 Uiso 1 1 calc R . . . .
C54 C 0.88957(12) 0.44475(11) 0.78436(8) 0.0273(4) Uani 1 1 d . . . . .
C55 C 0.88298(14) 0.38129(12) 0.68868(9) 0.0368(5) Uani 1 1 d . . . . .
H55 H 0.880546 0.358718 0.655867 0.044 Uiso 1 1 calc R . . . .
C56 C 0.93053(14) 0.34684(12) 0.72979(10) 0.0395(5) Uani 1 1 d . . . . .
H56 H 0.959907 0.301028 0.724704 0.047 Uiso 1 1 calc R . . . .
C57 C 0.11862(17) 0.58043(16) 0.44840(10) 0.0534(7) Uani 1 1 d . . . . .
H57A H 0.069193 0.609029 0.432604 0.064 Uiso 1 1 calc R . . . .
H57B H 0.127505 0.535621 0.426944 0.064 Uiso 1 1 calc R . . . .
C58 C 0.75104(15) 0.66478(13) 0.91880(8) 0.0361(5) Uani 1 1 d . . . . .
H58 H 0.772511 0.671106 0.953559 0.043 Uiso 1 1 calc R . . . .
C59 C 0.06749(16) 0.79677(15) 0.49293(9) 0.0453(6) Uani 1 1 d . . . . .
H59A H 0.063294 0.752808 0.515940 0.054 Uiso 1 1 calc R . . . .
H59B H 0.062417 0.778229 0.457315 0.054 Uiso 1 1 calc R . . . .
C60 C 0.2484(2) 0.7054(2) 0.72032(10) 0.0646(8) Uani 1 1 d . . . . .
H60A H 0.190070 0.697871 0.728231 0.077 Uiso 1 1 calc R . . . .
H60B H 0.286927 0.676711 0.745350 0.077 Uiso 1 1 calc R . . . .
C61 C 0.25784(18) 0.68021(16) 0.66693(10) 0.0525(7) Uani 1 1 d . . . . .
H61A H 0.309700 0.649779 0.666409 0.063 Uiso 1 1 calc R . . . .
H61B H 0.209333 0.648464 0.653466 0.063 Uiso 1 1 calc R . . . .
C62 C 0.13101(18) 0.90190(18) 0.53402(12) 0.0626(8) Uani 1 1 d . . . . .
H62A H 0.147271 0.947833 0.515784 0.075 Uiso 1 1 calc R . . . .
H62B H 0.165496 0.899788 0.567527 0.075 Uiso 1 1 calc R . . . .
C63 C 0.18491(18) 0.58153(16) 0.53325(11) 0.0542(7) Uani 1 1 d . . . . .
H63A H 0.172815 0.596172 0.567880 0.065 Uiso 1 1 calc R . . . .
H63B H 0.227060 0.540132 0.536228 0.065 Uiso 1 1 calc R . . . .
C64 C 0.19564(17) 0.63048(15) 0.45429(11) 0.0508(6) Uani 1 1 d . . . . .
H64A H 0.243220 0.604438 0.440765 0.061 Uiso 1 1 calc R . . . .
H64B H 0.184433 0.678757 0.435441 0.061 Uiso 1 1 calc R . . . .
C65 C 0.27063(18) 0.7880(2) 0.72106(13) 0.0719(10) Uani 1 1 d . . . . .
H65A H 0.331351 0.795885 0.731217 0.086 Uiso 1 1 calc R . . . .
H65B H 0.238069 0.816891 0.744304 0.086 Uiso 1 1 calc R . . . .
C66 C 0.00050(18) 0.85442(17) 0.49980(12) 0.0587(7) Uani 1 1 d . . . . .
H66A H -0.050142 0.829830 0.510655 0.070 Uiso 1 1 calc R . . . .
H66B H -0.015438 0.883153 0.467942 0.070 Uiso 1 1 calc R . . . .
C67 C 0.2463(2) 0.80982(18) 0.66651(14) 0.0770(10) Uani 1 1 d . . . . .
H67A H 0.186154 0.823870 0.661020 0.092 Uiso 1 1 calc R . . . .
H67B H 0.280041 0.853774 0.657197 0.092 Uiso 1 1 calc R . . . .
C68 C 0.04223(18) 0.90567(18) 0.54120(12) 0.0630(8) Uani 1 1 d . . . . .
H68A H 0.020875 0.958406 0.537058 0.076 Uiso 1 1 calc R . . . .
H68B H 0.032569 0.886875 0.575393 0.076 Uiso 1 1 calc R . . . .
C69 C 0.2952(8) 0.8611(9) 0.4182(5) 0.112(6) Uani 0.503(17) 1 d D U P A 2
H69A H 0.316421 0.909092 0.434551 0.135 Uiso 0.503(17) 1 calc R . P A 2
H69B H 0.234213 0.858031 0.420792 0.135 Uiso 0.503(17) 1 calc R . P A 2
C70 C 0.3715(12) 0.7621(7) 0.4058(5) 0.135(7) Uani 0.503(17) 1 d D U P A 2
H70A H 0.334847 0.719579 0.392648 0.162 Uiso 0.503(17) 1 calc R . P A 2
H70B H 0.426101 0.740663 0.420380 0.162 Uiso 0.503(17) 1 calc R . P A 2
C71 C 0.3844(8) 0.8139(9) 0.3643(5) 0.087(4) Uani 0.503(17) 1 d D U P A 2
H71A H 0.383713 0.787096 0.331274 0.105 Uiso 0.503(17) 1 calc R . P A 2
H71B H 0.437076 0.843378 0.371278 0.105 Uiso 0.503(17) 1 calc R . P A 2
C72 C 0.3090(11) 0.8619(13) 0.3665(5) 0.170(9) Uani 0.503(17) 1 d D U P A 2
H72A H 0.319101 0.914398 0.354962 0.204 Uiso 0.503(17) 1 calc R . P A 2
H72B H 0.260149 0.840491 0.344843 0.204 Uiso 0.503(17) 1 calc R . P A 2
C73 C 0.3698(7) 0.9747(5) 0.5712(6) 0.134(5) Uani 0.609(10) 1 d D U P A 1
H73A H 0.325014 0.996248 0.589808 0.161 Uiso 0.609(10) 1 calc R . P A 1
H73B H 0.355081 0.985238 0.534424 0.161 Uiso 0.609(10) 1 calc R . P A 1
C74 C 0.4479(7) 1.0101(5) 0.5884(6) 0.172(6) Uani 0.609(10) 1 d D U P A 1
H74A H 0.439317 1.059297 0.605331 0.207 Uiso 0.609(10) 1 calc R . P A 1
H74B H 0.482000 1.018623 0.559873 0.207 Uiso 0.609(10) 1 calc R . P A 1
C75 C 0.4878(9) 0.9531(6) 0.6252(5) 0.177(6) Uani 0.609(10) 1 d D U P A 1
H75A H 0.548340 0.948072 0.621460 0.213 Uiso 0.609(10) 1 calc R . P A 1
H75B H 0.481738 0.968672 0.660584 0.213 Uiso 0.609(10) 1 calc R . P A 1
C76 C 0.4456(4) 0.8831(5) 0.6135(4) 0.093(3) Uani 0.609(10) 1 d D U P A 1
H76A H 0.483495 0.847224 0.598385 0.112 Uiso 0.609(10) 1 calc R . P A 1
H76B H 0.428906 0.859982 0.645026 0.112 Uiso 0.609(10) 1 calc R . P A 1
C77 C 0.3522(7) 0.9750(7) 0.5939(6) 0.080(4) Uani 0.391(10) 1 d D U P A 2
H77A H 0.298395 0.975461 0.609073 0.096 Uiso 0.391(10) 1 calc R . P A 2
H77B H 0.352305 1.017627 0.569474 0.096 Uiso 0.391(10) 1 calc R . P A 2
C78 C 0.4212(7) 0.9807(13) 0.6324(7) 0.157(8) Uani 0.391(10) 1 d D U P A 2
H78A H 0.407783 0.956875 0.664478 0.189 Uiso 0.391(10) 1 calc R . P A 2
H78B H 0.436600 1.034567 0.639168 0.189 Uiso 0.391(10) 1 calc R . P A 2
C79 C 0.4900(8) 0.9394(14) 0.6114(8) 0.164(9) Uani 0.391(10) 1 d D U P A 2
H79A H 0.531496 0.975347 0.599889 0.197 Uiso 0.391(10) 1 calc R . P A 2
H79B H 0.519072 0.904767 0.637235 0.197 Uiso 0.391(10) 1 calc R . P A 2
C80 C 0.4487(6) 0.8970(9) 0.5690(7) 0.118(6) Uani 0.391(10) 1 d D U P A 2
H80B H 0.465750 0.916203 0.536468 0.142 Uiso 0.391(10) 1 calc R . P A 2
H80A H 0.463337 0.842358 0.572244 0.142 Uiso 0.391(10) 1 calc R . P A 2
C81 C 0.3177(13) 0.8726(8) 0.4287(7) 0.130(6) Uani 0.497(17) 1 d D U P A 1
H81A H 0.351227 0.912107 0.448437 0.156 Uiso 0.497(17) 1 calc R . P A 1
H81B H 0.257621 0.882640 0.431363 0.156 Uiso 0.497(17) 1 calc R . P A 1
C82 C 0.3998(13) 0.7835(14) 0.4143(5) 0.218(12) Uani 0.497(17) 1 d D U P A 1
H82A H 0.417326 0.730111 0.420794 0.261 Uiso 0.497(17) 1 calc R . P A 1
H82B H 0.449793 0.816970 0.417988 0.261 Uiso 0.497(17) 1 calc R . P A 1
C83 C 0.3491(13) 0.7928(10) 0.3626(6) 0.136(7) Uani 0.497(17) 1 d D U P A 1
H83A H 0.297299 0.761690 0.358317 0.163 Uiso 0.497(17) 1 calc R . P A 1
H83B H 0.382375 0.785372 0.333599 0.163 Uiso 0.497(17) 1 calc R . P A 1
C84 C 0.3337(13) 0.8762(9) 0.3746(6) 0.140(7) Uani 0.497(17) 1 d D U P A 1
H84A H 0.383459 0.907839 0.370235 0.168 Uiso 0.497(17) 1 calc R . P A 1
H84B H 0.284455 0.896577 0.352754 0.168 Uiso 0.497(17) 1 calc R . P A 1


_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
La1 Si1 3.3394(5) . ?
La1 Si2 3.3395(5) . ?
La1 N1 2.7154(14) . ?
La1 N2 2.5625(14) . ?
La1 N3 2.7403(14) . ?
La1 N4 2.5512(14) . ?
La1 N5 2.6841(14) . ?
La1 N6 2.5509(14) . ?
La1 N7 2.7400(15) . ?
La1 N8 2.5573(14) . ?
K1 O1 2.709(16) . ?
K1 O2 2.689(13) . ?
K1 O3 2.7132(18) . ?
K1 O4 2.7360(19) . ?
K1 O5 2.6614(17) . ?
K1 O6 2.694(13) . ?
K1 O7 2.750(13) . ?
K1 C5 3.163(2) . ?
K1 C12 3.305(2) . ?
S1 C9 1.7263(19) . ?
S1 C14 1.7658(17) . ?
S2 C8 1.7643(18) . ?
S2 C23 1.721(2) . ?
S3 C30 1.7700(17) . ?
S3 C54 1.723(2) . ?
S4 C42 1.7646(18) . ?
S4 C52 1.730(2) . ?
Si1 N2 1.7204(15) . ?
Si1 N4 1.7174(15) . ?
Si1 C16 1.8849(19) . ?
Si1 C33 1.8851(19) . ?
Si2 N6 1.7111(15) . ?
Si2 N8 1.7169(15) . ?
Si2 C7 1.884(2) . ?
Si2 C35 1.876(2) . ?
O1 C77 1.362(14) . ?
O1 C80 1.388(15) . ?
O2 C73 1.383(12) . ?
O2 C76 1.403(12) . ?
O3 C61 1.409(3) . ?
O3 C67 1.403(4) . ?
O4 C59 1.429(3) . ?
O4 C62 1.416(3) . ?
O5 C63 1.421(3) . ?
O5 C64 1.426(3) . ?
O6 C81 1.27(2) . ?
O6 C82 1.456(18) . ?
O7 C69 1.368(16) . ?
O7 C70 1.382(13) . ?
N1 C2 1.399(2) . ?
N1 C14 1.319(2) . ?
N2 C20 1.340(2) . ?
N3 C8 1.312(2) . ?
N3 C31 1.398(2) . ?
N4 C13 1.346(2) . ?
N5 C30 1.317(2) . ?
N5 C37 1.394(2) . ?
N6 C21 1.342(2) . ?
N7 C32 1.394(2) . ?
N7 C42 1.314(2) . ?
N8 C41 1.337(2) . ?
C1 C6 1.372(3) . ?
C1 C11 1.410(2) . ?
C2 C4 1.393(3) . ?
C2 C9 1.402(2) . ?
C3 C15 1.413(2) . ?
C3 C38 1.371(3) . ?
C4 C36 1.386(3) . ?
C5 C12 1.395(3) . ?
C5 C24 1.373(3) . ?
C6 C10 1.397(3) . ?
C8 C11 1.458(2) . ?
C9 C27 1.391(2) . ?
C10 C18 1.370(3) . ?
C11 C13 1.436(2) . ?
C12 C22 1.370(3) . ?
C13 C18 1.434(2) . ?
C14 C15 1.451(2) . ?
C15 C20 1.438(2) . ?
C17 C21 1.438(3) . ?
C17 C30 1.448(3) . ?
C17 C34 1.415(2) . ?
C19 C26 1.379(3) . ?
C19 C46 1.390(3) . ?
C20 C49 1.436(2) . ?
C21 C50 1.432(3) . ?
C22 C41 1.433(2) . ?
C23 C28 1.392(3) . ?
C23 C31 1.404(3) . ?
C24 C47 1.413(2) . ?
C25 C29 1.384(3) . ?
C25 C31 1.393(3) . ?
C26 C32 1.400(3) . ?
C27 C53 1.382(3) . ?
C28 C40 1.376(3) . ?
C29 C40 1.394(3) . ?
C32 C52 1.398(3) . ?
C34 C58 1.371(3) . ?
C36 C53 1.394(3) . ?
C37 C44 1.392(3) . ?
C37 C54 1.397(3) . ?
C38 C39 1.398(3) . ?
C39 C49 1.368(3) . ?
C41 C47 1.441(2) . ?
C42 C47 1.454(2) . ?
C43 C46 1.376(3) . ?
C43 C52 1.390(3) . ?
C44 C55 1.386(3) . ?
C45 C54 1.398(3) . ?
C45 C56 1.378(3) . ?
C48 C57 1.504(4) . ?
C48 C63 1.498(3) . ?
C50 C51 1.368(3) . ?
C51 C58 1.395(3) . ?
C55 C56 1.393(3) . ?
C57 C64 1.510(4) . ?
C59 C66 1.502(4) . ?
C60 C61 1.501(4) . ?
C60 C65 1.494(5) . ?
C62 C68 1.458(4) . ?
C65 C67 1.499(5) . ?
C66 C68 1.513(4) . ?
C69 C72 1.407(12) . ?
C70 C71 1.457(12) . ?
C71 C72 1.482(12) . ?
C73 C74 1.427(10) . ?
C74 C75 1.490(12) . ?
C75 C76 1.421(11) . ?
C77 C78 1.419(14) . ?
C78 C79 1.480(15) . ?
C79 C80 1.443(14) . ?
C81 C84 1.481(14) . ?
C82 C83 1.516(17) . ?
C83 C84 1.526(16) . ?

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
Si1 La1 Si2 178.121(12) . . ?
N1 La1 Si1 91.17(3) . . ?
N1 La1 Si2 89.85(3) . . ?
N1 La1 N3 177.23(4) . . ?
N1 La1 N7 88.75(4) . . ?
N2 La1 Si1 30.42(3) . . ?
N2 La1 Si2 151.29(3) . . ?
N2 La1 N1 66.06(4) . . ?
N2 La1 N3 115.04(4) . . ?
N2 La1 N5 104.38(4) . . ?
N2 La1 N7 75.02(4) . . ?
N3 La1 Si1 90.66(3) . . ?
N3 La1 Si2 88.37(3) . . ?
N4 La1 Si1 30.31(3) . . ?
N4 La1 Si2 147.97(3) . . ?
N4 La1 N1 115.99(4) . . ?
N4 La1 N2 60.73(4) . . ?
N4 La1 N3 66.41(4) . . ?
N4 La1 N5 72.69(4) . . ?
N4 La1 N7 108.37(4) . . ?
N4 La1 N8 171.18(5) . . ?
N5 La1 Si1 88.41(3) . . ?
N5 La1 Si2 90.02(3) . . ?
N5 La1 N1 89.35(5) . . ?
N5 La1 N3 92.77(4) . . ?
N5 La1 N7 178.09(4) . . ?
N6 La1 Si1 147.97(3) . . ?
N6 La1 Si2 30.16(3) . . ?
N6 La1 N1 106.99(4) . . ?
N6 La1 N2 169.01(5) . . ?
N6 La1 N3 72.33(4) . . ?
N6 La1 N4 118.79(5) . . ?
N6 La1 N5 66.21(4) . . ?
N6 La1 N7 114.18(4) . . ?
N6 La1 N8 60.46(5) . . ?
N7 La1 Si1 91.84(3) . . ?
N7 La1 Si2 89.76(3) . . ?
N7 La1 N3 89.12(4) . . ?
N8 La1 Si1 151.55(3) . . ?
N8 La1 Si2 30.32(3) . . ?
N8 La1 N1 71.54(4) . . ?
N8 La1 N2 121.92(5) . . ?
N8 La1 N3 105.95(4) . . ?
N8 La1 N5 113.06(5) . . ?
N8 La1 N7 66.08(4) . . ?
O1 K1 O3 88.8(4) . . ?
O1 K1 O4 92.2(3) . . ?
O1 K1 O7 89.1(5) . . ?
O1 K1 C5 105.8(3) . . ?
O1 K1 C12 112.4(3) . . ?
O2 K1 O3 84.7(3) . . ?
O2 K1 O4 98.1(2) . . ?
O2 K1 O6 90.1(4) . . ?
O2 K1 C5 101.3(2) . . ?
O2 K1 C12 106.1(2) . . ?
O3 K1 O4 96.83(6) . . ?
O3 K1 O7 177.8(4) . . ?
O3 K1 C5 103.36(6) . . ?
O3 K1 C12 79.60(5) . . ?
O4 K1 O7 83.9(3) . . ?
O4 K1 C5 153.08(5) . . ?
O4 K1 C12 154.98(6) . . ?
O5 K1 O1 174.0(3) . . ?
O5 K1 O2 176.2(3) . . ?
O5 K1 O3 91.58(7) . . ?
O5 K1 O4 81.86(6) . . ?
O5 K1 O6 93.7(3) . . ?
O5 K1 O7 90.6(3) . . ?
O5 K1 C5 79.98(6) . . ?
O5 K1 C12 73.55(5) . . ?
O6 K1 O3 174.7(3) . . ?
O6 K1 O4 84.0(3) . . ?
O6 K1 C5 77.6(3) . . ?
O6 K1 C12 101.9(3) . . ?
O7 K1 C5 76.6(2) . . ?
O7 K1 C12 100.6(2) . . ?
C5 K1 C12 24.79(5) . . ?
C9 S1 C14 90.33(8) . . ?
C23 S2 C8 90.29(9) . . ?
C54 S3 C30 90.21(9) . . ?
C52 S4 C42 90.12(9) . . ?
N2 Si1 La1 48.96(5) . . ?
N2 Si1 C16 118.07(8) . . ?
N2 Si1 C33 110.43(8) . . ?
N4 Si1 La1 48.55(5) . . ?
N4 Si1 N2 97.51(7) . . ?
N4 Si1 C16 108.20(8) . . ?
N4 Si1 C33 119.86(8) . . ?
C16 Si1 La1 126.21(6) . . ?
C16 Si1 C33 103.61(9) . . ?
C33 Si1 La1 130.17(7) . . ?
N6 Si2 La1 48.50(5) . . ?
N6 Si2 N8 97.22(7) . . ?
N6 Si2 C7 109.18(9) . . ?
N6 Si2 C35 119.57(9) . . ?
N8 Si2 La1 48.75(5) . . ?
N8 Si2 C7 121.56(8) . . ?
N8 Si2 C35 107.38(9) . . ?
C7 Si2 La1 131.56(7) . . ?
C35 Si2 La1 125.35(7) . . ?
C35 Si2 C7 103.09(10) . . ?
C77 O1 K1 147.1(11) . . ?
C77 O1 C80 107.8(13) . . ?
C80 O1 K1 103.7(7) . . ?
C73 O2 K1 137.9(8) . . ?
C73 O2 C76 107.0(10) . . ?
C76 O2 K1 114.7(6) . . ?
C61 O3 K1 133.61(16) . . ?
C67 O3 K1 117.59(17) . . ?
C67 O3 C61 108.8(2) . . ?
C59 O4 K1 126.13(15) . . ?
C62 O4 K1 110.53(16) . . ?
C62 O4 C59 109.29(19) . . ?
C63 O5 K1 132.75(15) . . ?
C63 O5 C64 106.44(19) . . ?
C64 O5 K1 120.79(15) . . ?
C81 O6 K1 119.1(11) . . ?
C81 O6 C82 101.1(13) . . ?
C82 O6 K1 136.8(9) . . ?
C69 O7 K1 117.0(7) . . ?
C69 O7 C70 104.4(11) . . ?
C70 O7 K1 136.9(8) . . ?
C2 N1 La1 121.27(10) . . ?
C14 N1 La1 122.50(11) . . ?
C14 N1 C2 111.33(14) . . ?
Si1 N2 La1 100.62(6) . . ?
C20 N2 La1 128.94(11) . . ?
C20 N2 Si1 128.45(12) . . ?
C8 N3 La1 122.89(11) . . ?
C8 N3 C31 111.35(15) . . ?
C31 N3 La1 123.72(11) . . ?
Si1 N4 La1 101.14(6) . . ?
C13 N4 La1 128.29(11) . . ?
C13 N4 Si1 128.87(12) . . ?
C30 N5 La1 121.17(11) . . ?
C30 N5 C37 111.91(15) . . ?
C37 N5 La1 121.52(11) . . ?
Si2 N6 La1 101.34(6) . . ?
C21 N6 La1 128.34(11) . . ?
C21 N6 Si2 128.95(13) . . ?
C32 N7 La1 123.49(11) . . ?
C42 N7 La1 124.24(11) . . ?
C42 N7 C32 111.49(15) . . ?
Si2 N8 La1 100.93(6) . . ?
C41 N8 La1 127.87(11) . . ?
C41 N8 Si2 129.67(12) . . ?
C6 C1 C11 122.61(18) . . ?
N1 C2 C9 115.20(15) . . ?
C4 C2 N1 125.17(16) . . ?
C4 C2 C9 119.63(16) . . ?
C38 C3 C15 123.11(17) . . ?
C36 C4 C2 118.57(17) . . ?
C12 C5 K1 83.30(12) . . ?
C24 C5 K1 110.05(12) . . ?
C24 C5 C12 118.67(17) . . ?
C1 C6 C10 118.43(18) . . ?
N3 C8 S2 113.97(13) . . ?
N3 C8 C11 129.03(16) . . ?
C11 C8 S2 116.85(12) . . ?
C2 C9 S1 109.35(13) . . ?
C27 C9 S1 128.98(15) . . ?
C27 C9 C2 121.66(17) . . ?
C18 C10 C6 120.66(18) . . ?
C1 C11 C8 117.32(16) . . ?
C1 C11 C13 119.95(16) . . ?
C13 C11 C8 122.26(15) . . ?
C5 C12 K1 71.91(11) . . ?
C22 C12 K1 115.51(14) . . ?
C22 C12 C5 120.79(18) . . ?
N4 C13 C11 122.69(15) . . ?
N4 C13 C18 122.30(16) . . ?
C18 C13 C11 115.00(15) . . ?
N1 C14 S1 113.76(12) . . ?
N1 C14 C15 128.43(15) . . ?
C15 C14 S1 117.67(12) . . ?
C3 C15 C14 117.66(16) . . ?
C3 C15 C20 119.53(16) . . ?
C20 C15 C14 122.60(15) . . ?
C21 C17 C30 122.02(16) . . ?
C34 C17 C21 119.45(17) . . ?
C34 C17 C30 118.31(17) . . ?
C10 C18 C13 123.22(18) . . ?
C26 C19 C46 121.65(19) . . ?
N2 C20 C15 122.98(15) . . ?
N2 C20 C49 122.06(16) . . ?
C49 C20 C15 114.95(16) . . ?
N6 C21 C17 122.54(16) . . ?
N6 C21 C50 122.26(17) . . ?
C50 C21 C17 115.19(16) . . ?
C12 C22 C41 123.24(18) . . ?
C28 C23 S2 128.87(16) . . ?
C28 C23 C31 121.82(18) . . ?
C31 C23 S2 109.31(14) . . ?
C5 C24 C47 122.21(18) . . ?
C29 C25 C31 119.05(19) . . ?
C19 C26 C32 118.63(18) . . ?
C53 C27 C9 118.10(17) . . ?
C40 C28 C23 118.2(2) . . ?
C25 C29 C40 121.2(2) . . ?
N5 C30 S3 113.24(13) . . ?
N5 C30 C17 129.02(16) . . ?
C17 C30 S3 117.60(13) . . ?
N3 C31 C23 115.08(16) . . ?
C25 C31 N3 125.91(17) . . ?
C25 C31 C23 119.00(17) . . ?
N7 C32 C26 125.65(16) . . ?
N7 C32 C52 115.34(16) . . ?
C52 C32 C26 118.96(17) . . ?
C58 C34 C17 122.79(19) . . ?
C4 C36 C53 121.39(19) . . ?
N5 C37 C54 114.89(17) . . ?
C44 C37 N5 125.53(17) . . ?
C44 C37 C54 119.53(17) . . ?
C3 C38 C39 117.97(17) . . ?
C49 C39 C38 120.90(18) . . ?
C28 C40 C29 120.8(2) . . ?
N8 C41 C22 122.39(17) . . ?
N8 C41 C47 122.68(16) . . ?
C22 C41 C47 114.91(16) . . ?
N7 C42 S4 113.82(13) . . ?
N7 C42 C47 128.82(16) . . ?
C47 C42 S4 117.26(13) . . ?
C46 C43 C52 118.00(19) . . ?
C55 C44 C37 119.01(19) . . ?
C56 C45 C54 118.37(19) . . ?
C43 C46 C19 120.64(19) . . ?
C24 C47 C41 120.14(16) . . ?
C24 C47 C42 117.74(16) . . ?
C41 C47 C42 121.88(15) . . ?
C63 C48 C57 104.3(2) . . ?
C39 C49 C20 123.29(18) . . ?
C51 C50 C21 123.1(2) . . ?
C50 C51 C58 120.9(2) . . ?
C32 C52 S4 109.20(14) . . ?
C43 C52 S4 128.64(16) . . ?
C43 C52 C32 122.09(18) . . ?
C27 C53 C36 120.64(18) . . ?
C37 C54 S3 109.70(14) . . ?
C37 C54 C45 121.31(19) . . ?
C45 C54 S3 128.91(16) . . ?
C44 C55 C56 121.0(2) . . ?
C45 C56 C55 120.68(19) . . ?
C48 C57 C64 105.1(2) . . ?
C34 C58 C51 118.23(19) . . ?
O4 C59 C66 105.2(2) . . ?
C65 C60 C61 104.5(2) . . ?
O3 C61 C60 107.5(2) . . ?
O4 C62 C68 108.9(2) . . ?
O5 C63 C48 106.0(2) . . ?
O5 C64 C57 106.9(2) . . ?
C60 C65 C67 101.6(2) . . ?
C59 C66 C68 103.0(2) . . ?
O3 C67 C65 106.7(3) . . ?
C62 C68 C66 103.7(2) . . ?
O7 C69 C72 111.2(10) . . ?
O7 C70 C71 109.8(10) . . ?
C70 C71 C72 98.1(11) . . ?
C69 C72 C71 104.4(10) . . ?
O2 C73 C74 110.8(8) . . ?
C73 C74 C75 102.2(8) . . ?
C76 C75 C74 106.4(7) . . ?
O2 C76 C75 109.0(7) . . ?
O1 C77 C78 104.9(11) . . ?
C77 C78 C79 104.6(9) . . ?
C80 C79 C78 104.3(9) . . ?
O1 C80 C79 106.3(10) . . ?
O6 C81 C84 110.1(12) . . ?
O6 C82 C83 99.7(14) . . ?
C82 C83 C84 90.0(15) . . ?
C81 C84 C83 102.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa351
_database_code_depnum_ccdc_archive 'CCDC 2217656'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 Gd N8 S4 Si2, C24 H48 K O6, C4 H8 O'
_chemical_formula_sum            'C84 H100 Gd K N8 O7 S4 Si2'
_chemical_formula_weight         1714.48
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3738(3)
_cell_length_b                   18.5982(4)
_cell_length_c                   18.9764(5)
_cell_angle_alpha                90.2130(10)
_cell_angle_beta                 91.5590(10)
_cell_angle_gamma                108.2600(10)
_cell_volume                     4145.26(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0667 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.9422. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50322
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14685
_reflns_number_total             18167
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         18167
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+1.9206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C85 = O5-C64 = O5-C79 = O6-C88
 1.45 with sigma of 0.02
 C82-C64 = C86-C85 = C87-C86 = C88-C87 = C82-C78 = C79-C78
 1.5 with sigma of 0.02
 O7-C80 = O7A-C80A = O7-C75 = O7A-C75A
 1.45 with sigma of 0.02
 C84-C80 = C84A-C80A = C84-C83 = C83-C75 = C84A-C83A = C83A-C75A
 1.5 with sigma of 0.02
 C79-C82 = C88-C86 = C64-C78 = C85-C87 = C82-C79
 2.35 with sigma of 0.02
 O6-C86 \\sim O6-C87
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O6 \\sim C85 \\sim C86 \\sim C87 \\sim C88: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O7) = Uanis(O7A)
4. Rigid body (RIGU) restrains
 O6, C85, C86, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C64, C78, C79, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C75, C80, C83, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7A, C75A, C80A, C83A, C84A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O6)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=
 Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=1-FVAR(1)
 Sof(O5)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C82)=Sof(H82A)=Sof(H82B)=FVAR(1)
 Sof(H58C)=Sof(H58D)=Sof(C74)=Sof(H74A)=Sof(H74B)=1-FVAR(2)
 Sof(H58A)=Sof(H58B)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(2)
 Sof(O7A)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=1-FVAR(3)
 Sof(O7)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C58(H58C,H58D), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,
 H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
  C70(H70A,H70B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B),
 C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
  C88(H88A,H88B), C89(H89A,H89B), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,
 H3SB), C4S(H4SA,H4SB), C75A(H75C,H75D), C80A(H80C,H80D), C83A(H83C,H83D),
 C84A(H84C,H84D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41),
 C44(H44), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
  C57(H57)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C43(H43A,H43B,H43C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.47787(2) 0.74265(2) 0.77698(2) 0.01917(5) Uani 1 1 d . . . . .
S1 S 0.46197(10) 0.71283(6) 1.04167(5) 0.0450(3) Uani 1 1 d . . . . .
S2 S 0.48738(10) 0.64336(6) 0.52050(5) 0.0413(3) Uani 1 1 d . . . . .
S3 S 0.48522(9) 0.50179(5) 0.89957(5) 0.0372(2) Uani 1 1 d . . . . .
S4 S 0.44802(12) 1.01469(6) 0.75550(7) 0.0523(3) Uani 1 1 d . . . . .
Si1 Si 0.74281(8) 0.83453(5) 0.76737(5) 0.0260(2) Uani 1 1 d . . . . .
Si2 Si 0.21241(8) 0.68768(5) 0.73592(5) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.4593(3) 0.75356(16) 0.91118(15) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.6681(2) 0.78365(15) 0.83597(15) 0.0255(6) Uani 1 1 d . . . . .
N3 N 0.4643(2) 0.66595(15) 0.65334(15) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.6348(2) 0.80534(15) 0.70479(15) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.4967(2) 0.61679(15) 0.82020(15) 0.0235(6) Uani 1 1 d . . . . .
N6 N 0.2879(2) 0.65423(15) 0.79824(15) 0.0241(6) Uani 1 1 d . . . . .
N7 N 0.4904(3) 0.89069(16) 0.78774(15) 0.0270(7) Uani 1 1 d . . . . .
N8 N 0.3235(2) 0.76469(15) 0.71353(15) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.2719(3) 0.7943(2) 0.5947(2) 0.0326(9) Uani 1 1 d . . . . .
H1 H 0.218633 0.745113 0.588468 0.039 Uiso 1 1 calc R . . . .
C2 C 0.1437(3) 0.6007(2) 0.8843(2) 0.0339(9) Uani 1 1 d . . . . .
H2 H 0.090607 0.618668 0.858704 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3245(3) 0.57626(19) 0.89383(19) 0.0279(8) Uani 1 1 d . . . . .
C4 C 0.3309(3) 0.81401(19) 0.66053(19) 0.0266(8) Uani 1 1 d . . . . .
C5 C 0.4167(3) 0.58792(19) 0.64005(19) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.6306(3) 0.71744(19) 0.94741(19) 0.0300(9) Uani 1 1 d . . . . .
C7 C 0.1120(4) 0.5656(2) 0.9471(2) 0.0437(11) Uani 1 1 d . . . . .
H7 H 0.039349 0.561958 0.964735 0.052 Uiso 1 1 calc R . . . .
C8 C 0.7041(3) 0.75101(19) 0.89098(19) 0.0287(8) Uani 1 1 d . . . . .
C9 C 0.2874(3) 0.5397(2) 0.9580(2) 0.0356(9) Uani 1 1 d . . . . .
H9 H 0.335989 0.517312 0.982973 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8150(4) 0.7444(2) 0.8967(2) 0.0421(10) Uani 1 1 d . . . . .
H10 H 0.869886 0.771361 0.864267 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6340(3) 0.82909(18) 0.63759(18) 0.0242(7) Uani 1 1 d . . . . .
C12 C 0.8479(4) 0.7012(3) 0.9464(2) 0.0499(12) Uani 1 1 d . . . . .
H12 H 0.922311 0.696790 0.946283 0.060 Uiso 1 1 calc R . . . .
C13 C 0.6203(4) 0.8831(2) 0.4981(2) 0.0387(10) Uani 1 1 d . . . . .
H13 H 0.612549 0.902272 0.452573 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5215(3) 0.72904(19) 0.95697(18) 0.0308(9) Uani 1 1 d . . . . .
C15 C 0.5997(3) 0.5323(2) 0.8459(2) 0.0326(9) Uani 1 1 d . . . . .
C16 C 0.2527(3) 0.61149(19) 0.85562(19) 0.0275(8) Uani 1 1 d . . . . .
C17 C 0.7714(4) 0.6639(2) 0.9971(2) 0.0504(13) Uani 1 1 d . . . . .
H17 H 0.792123 0.632212 1.030489 0.060 Uiso 1 1 calc R . . . .
C18 C 0.4170(3) 0.9399(2) 0.6099(2) 0.0356(9) Uani 1 1 d . . . . .
H18 H 0.466645 0.990293 0.615218 0.043 Uiso 1 1 calc R . . . .
C19 C 0.7061(3) 0.90028(19) 0.6145(2) 0.0296(8) Uani 1 1 d . . . . .
H19 H 0.761589 0.930999 0.646799 0.036 Uiso 1 1 calc R . . . .
C20 C 0.4323(3) 0.57384(18) 0.86766(18) 0.0260(8) Uani 1 1 d . . . . .
C21 C 0.6708(3) 0.6247(2) 0.7552(2) 0.0329(9) Uani 1 1 d . . . . .
H21 H 0.663726 0.664635 0.726318 0.040 Uiso 1 1 calc R . . . .
C22 C 0.1462(3) 0.6124(2) 0.6673(2) 0.0403(10) Uani 1 1 d . . . . .
H22A H 0.206055 0.603706 0.638984 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.093733 0.628988 0.636697 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.104299 0.565344 0.690546 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.5540(3) 0.8118(2) 0.51691(19) 0.0319(9) Uani 1 1 d . . . . .
H23 H 0.501546 0.781336 0.482931 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7982(3) 0.9382(2) 0.7906(2) 0.0376(9) Uani 1 1 d . . . . .
H24A H 0.735652 0.959935 0.787542 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.857109 0.964043 0.757648 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.830854 0.944687 0.838738 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.3621(3) 0.5332(2) 0.6882(2) 0.0316(8) Uani 1 1 d . . . . .
H25 H 0.353918 0.547334 0.735447 0.038 Uiso 1 1 calc R . . . .
C26 C 0.1847(4) 0.5350(2) 0.9857(2) 0.0470(11) Uani 1 1 d . . . . .
H26 H 0.163253 0.511695 1.029829 0.056 Uiso 1 1 calc R . . . .
C27 C 0.2840(3) 0.7911(2) 0.9077(2) 0.0354(9) Uani 1 1 d . . . . .
H27 H 0.294113 0.807891 0.860372 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5886(3) 0.9290(2) 0.9048(2) 0.0356(9) Uani 1 1 d . . . . .
H28 H 0.603139 0.882138 0.910972 0.043 Uiso 1 1 calc R . . . .
C29 C 0.7617(4) 0.5970(2) 0.7483(2) 0.0410(10) Uani 1 1 d . . . . .
H29 H 0.817564 0.618270 0.714356 0.049 Uiso 1 1 calc R . . . .
C30 C 0.5899(3) 0.59292(19) 0.80544(19) 0.0272(8) Uani 1 1 d . . . . .
C31 C 0.4009(3) 0.89136(19) 0.6679(2) 0.0285(8) Uani 1 1 d . . . . .
C32 C 0.5294(3) 0.94158(19) 0.8450(2) 0.0309(8) Uani 1 1 d . . . . .
C33 C 0.2890(4) 0.8439(2) 0.5394(2) 0.0407(10) Uani 1 1 d . . . . .
H33 H 0.249003 0.827682 0.495843 0.049 Uiso 1 1 calc R . . . .
C34 C 0.5017(3) 0.7019(2) 0.59537(18) 0.0273(8) Uani 1 1 d . . . . .
C35 C 0.1906(4) 0.7943(2) 0.9443(2) 0.0467(11) Uani 1 1 d . . . . .
H35 H 0.135865 0.813276 0.921676 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6990(4) 0.9264(2) 0.5478(2) 0.0365(9) Uani 1 1 d . . . . .
H36 H 0.748461 0.974619 0.535182 0.044 Uiso 1 1 calc R . . . .
C37 C 0.7721(4) 0.5380(2) 0.7908(3) 0.0478(12) Uani 1 1 d . . . . .
H37 H 0.836071 0.520658 0.786158 0.057 Uiso 1 1 calc R . . . .
C38 C 0.6916(4) 0.5050(2) 0.8389(2) 0.0432(11) Uani 1 1 d . . . . .
H38 H 0.698329 0.464272 0.866887 0.052 Uiso 1 1 calc R . . . .
C39 C 0.3629(3) 0.7629(2) 0.9415(2) 0.0323(9) Uani 1 1 d . . . . .
C40 C 0.5610(3) 0.78243(19) 0.58409(18) 0.0253(8) Uani 1 1 d . . . . .
C41 C 0.6666(4) 0.6733(2) 0.9981(2) 0.0416(11) Uani 1 1 d . . . . .
H41 H 0.616013 0.649525 1.033971 0.050 Uiso 1 1 calc R . . . .
C42 C 0.4219(3) 0.5653(2) 0.5704(2) 0.0347(9) Uani 1 1 d . . . . .
C43 C 0.0905(3) 0.7215(2) 0.7609(2) 0.0423(10) Uani 1 1 d . . . . .
H43A H 0.110639 0.751616 0.804582 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.022924 0.677720 0.768193 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.074284 0.752641 0.723104 0.063 Uiso 1 1 calc GR . . . .
C44 C 0.3631(4) 0.9166(2) 0.5460(2) 0.0419(10) Uani 1 1 d . . . . .
H44 H 0.376443 0.949896 0.507093 0.050 Uiso 1 1 calc R . . . .
C45 C 0.4498(3) 0.92235(19) 0.7363(2) 0.0289(8) Uani 1 1 d . . . . .
C46 C 0.3478(4) 0.7404(2) 1.0120(2) 0.0413(10) Uani 1 1 d . . . . .
C47 C 0.8715(3) 0.8132(2) 0.7338(2) 0.0392(10) Uani 1 1 d . . . . .
H47A H 0.857791 0.758362 0.733932 0.059 Uiso 1 1 calc GR . . . .
H47B H 0.937897 0.838231 0.764305 0.059 Uiso 1 1 calc GR . . . .
H47C H 0.885673 0.831881 0.685590 0.059 Uiso 1 1 calc GR . . . .
C48 C 0.1752(4) 0.7701(3) 1.0139(3) 0.0536(13) Uani 1 1 d . . . . .
H48 H 0.109544 0.772215 1.037609 0.064 Uiso 1 1 calc R . . . .
C49 C 0.3283(4) 0.4366(2) 0.5978(2) 0.0460(11) Uani 1 1 d . . . . .
H49 H 0.298986 0.384645 0.584289 0.055 Uiso 1 1 calc R . . . .
C50 C 0.3198(3) 0.4580(2) 0.6670(2) 0.0385(10) Uani 1 1 d . . . . .
H50 H 0.284453 0.420528 0.700246 0.046 Uiso 1 1 calc R . . . .
C51 C 0.5129(4) 1.0120(2) 0.8362(2) 0.0420(10) Uani 1 1 d . . . . .
C52 C 0.6256(4) 0.9862(2) 0.9551(2) 0.0474(11) Uani 1 1 d . . . . .
H52 H 0.665663 0.978102 0.996145 0.057 Uiso 1 1 calc R . . . .
C53 C 0.2530(4) 0.7433(3) 1.0489(2) 0.0543(13) Uani 1 1 d . . . . .
H53 H 0.242754 0.727277 1.096383 0.065 Uiso 1 1 calc R . . . .
C54 C 0.6056(4) 1.0552(2) 0.9469(2) 0.0530(13) Uani 1 1 d . . . . .
H54 H 0.630597 1.092991 0.982788 0.064 Uiso 1 1 calc R . . . .
C55 C 0.3786(4) 0.4894(2) 0.5486(2) 0.0487(12) Uani 1 1 d . . . . .
H55 H 0.383891 0.474939 0.501037 0.058 Uiso 1 1 calc R . . . .
C57 C 0.5504(4) 1.0695(2) 0.8877(3) 0.0549(13) Uani 1 1 d . . . . .
H57 H 0.537911 1.116950 0.881593 0.066 Uiso 1 1 calc R . . . .
K02 K 1.11834(9) 1.21063(6) 0.70021(5) 0.0496(3) Uani 1 1 d . . . . .
O1 O 1.0924(3) 1.33757(16) 0.75343(16) 0.0496(8) Uani 1 1 d . . . . .
O2 O 1.3454(3) 1.2734(2) 0.7176(2) 0.0790(12) Uani 1 1 d . . . . .
O3 O 1.1206(3) 1.24527(19) 0.55926(18) 0.0598(9) Uani 1 1 d . . . . .
O4 O 1.1192(4) 1.0762(2) 0.6515(2) 0.0970(16) Uani 1 1 d . . . . .
O5 O 0.8927(7) 1.1811(5) 0.6856(6) 0.079(3) Uani 0.552(10) 1 d D U P A 1
O6 O 0.8870(8) 1.1447(6) 0.7144(4) 0.053(2) Uani 0.448(10) 1 d D U P A 2
O7 O 1.1317(15) 1.1492(15) 0.8305(14) 0.079(4) Uani 0.557(19) 1 d D U P A 1
C56 C 1.1279(4) 1.3609(3) 0.8241(2) 0.0536(12) Uani 1 1 d . . . . .
H56A H 1.196230 1.406269 0.824983 0.064 Uiso 1 1 calc R . . . .
H56B H 1.146194 1.319898 0.850084 0.064 Uiso 1 1 calc R . . . .
C58 C 1.1372(5) 0.9572(3) 0.6641(3) 0.0735(17) Uani 1 1 d . . . . .
H58C H 1.106578 0.908419 0.688556 0.088 Uiso 0.453(16) 1 calc R . P B 2
H58D H 1.218043 0.964927 0.653803 0.088 Uiso 0.453(16) 1 calc R . P B 2
H58A H 1.190910 0.928006 0.657937 0.088 Uiso 0.547(16) 1 calc R . P B 1
H58B H 1.086511 0.935426 0.703294 0.088 Uiso 0.547(16) 1 calc R . P B 1
C59 C 1.1828(5) 1.2893(3) 0.4468(3) 0.0716(16) Uani 1 1 d . . . . .
H59A H 1.239525 1.339923 0.454251 0.086 Uiso 1 1 calc R . . . .
H59B H 1.192721 1.269258 0.399857 0.086 Uiso 1 1 calc R . . . .
C60 C 1.0697(5) 0.9574(3) 0.5971(3) 0.0672(15) Uani 1 1 d . . . . .
H60A H 1.108878 0.945911 0.555823 0.081 Uiso 1 1 calc R . . . .
H60B H 0.992842 0.919725 0.598929 0.081 Uiso 1 1 calc R . . . .
C61 C 1.1912(5) 1.2362(3) 0.5041(3) 0.0652(15) Uani 1 1 d . . . . .
H61A H 1.165157 1.183278 0.486192 0.078 Uiso 1 1 calc R . . . .
H61B H 1.271025 1.248213 0.521712 0.078 Uiso 1 1 calc R . . . .
C62 C 1.0625(5) 1.0354(3) 0.5936(3) 0.0744(17) Uani 1 1 d . . . . .
H62A H 1.097266 1.059858 0.549918 0.089 Uiso 1 1 calc R . . . .
H62B H 0.981789 1.033804 0.592926 0.089 Uiso 1 1 calc R . . . .
C63 C 1.0319(5) 1.3780(3) 0.8556(3) 0.0724(16) Uani 1 1 d . . . . .
H63A H 1.058653 1.417018 0.893357 0.087 Uiso 1 1 calc R . . . .
H63B H 0.978010 1.332016 0.875674 0.087 Uiso 1 1 calc R . . . .
C64 C 0.7998(12) 1.1194(9) 0.6578(8) 0.070(4) Uani 0.552(10) 1 d D U P A 1
H64A H 0.779069 1.075082 0.689137 0.084 Uiso 0.552(10) 1 calc R . P A 1
H64B H 0.812666 1.103953 0.609544 0.084 Uiso 0.552(10) 1 calc R . P A 1
C65 C 0.9767(5) 1.4071(3) 0.7950(3) 0.0790(19) Uani 1 1 d . . . . .
H65A H 0.996703 1.462970 0.797446 0.095 Uiso 1 1 calc R . . . .
H65B H 0.892764 1.384755 0.795220 0.095 Uiso 1 1 calc R . . . .
C66 C 1.0246(5) 1.3821(3) 0.7297(3) 0.0660(15) Uani 1 1 d . . . . .
H66A H 0.962040 1.351958 0.697734 0.079 Uiso 1 1 calc R . . . .
H66B H 1.071296 1.426693 0.703850 0.079 Uiso 1 1 calc R . . . .
C67 C 1.4054(6) 1.2510(5) 0.6635(3) 0.102(2) Uani 1 1 d . . . . .
H67A H 1.356259 1.203829 0.640358 0.122 Uiso 1 1 calc R . . . .
H67B H 1.427016 1.290900 0.627451 0.122 Uiso 1 1 calc R . . . .
C68 C 1.0654(6) 1.2916(4) 0.4548(4) 0.109(3) Uani 1 1 d . . . . .
H68A H 1.060001 1.341856 0.441482 0.131 Uiso 1 1 calc R . . . .
H68B H 1.011053 1.252415 0.424602 0.131 Uiso 1 1 calc R . . . .
C69 C 1.4988(7) 1.2395(6) 0.6916(4) 0.144(4) Uani 1 1 d . . . . .
H69A H 1.562472 1.254953 0.658653 0.173 Uiso 1 1 calc R . . . .
H69B H 1.484093 1.185566 0.703417 0.173 Uiso 1 1 calc R . . . .
C70 C 1.4325(6) 1.3194(4) 0.7642(3) 0.097(2) Uani 1 1 d . . . . .
H70A H 1.405829 1.315971 0.813162 0.116 Uiso 1 1 calc R . . . .
H70B H 1.455079 1.373037 0.749718 0.116 Uiso 1 1 calc R . . . .
C72 C 1.0407(6) 1.2770(5) 0.5300(4) 0.124(3) Uani 1 1 d . . . . .
H72A H 1.045876 1.324833 0.554936 0.149 Uiso 1 1 calc R . . . .
H72B H 0.962670 1.241576 0.534797 0.149 Uiso 1 1 calc R . . . .
C74 C 1.1271(14) 1.0158(8) 0.7050(7) 0.062(5) Uani 0.453(16) 1 d . . P B 2
H74A H 1.194339 1.035733 0.737150 0.075 Uiso 0.453(16) 1 calc R . P B 2
H74B H 1.057796 0.999128 0.733279 0.075 Uiso 0.453(16) 1 calc R . P B 2
C75 C 1.2126(17) 1.1497(13) 0.8858(10) 0.139(8) Uani 0.557(19) 1 d D U P A 1
H75A H 1.256610 1.202596 0.898700 0.167 Uiso 0.557(19) 1 calc R . P A 1
H75B H 1.266445 1.123957 0.869420 0.167 Uiso 0.557(19) 1 calc R . P A 1
C77 C 1.5261(7) 1.2899(6) 0.7590(4) 0.150(4) Uani 1 1 d . . . . .
H77A H 1.531769 1.259675 0.800938 0.180 Uiso 1 1 calc R . . . .
H77B H 1.598688 1.331462 0.754694 0.180 Uiso 1 1 calc R . . . .
C78 C 0.7369(10) 1.1951(7) 0.7357(5) 0.075(3) Uani 0.552(10) 1 d D U P A 1
H78A H 0.728074 1.245983 0.739897 0.090 Uiso 0.552(10) 1 calc R . P A 1
H78B H 0.685319 1.160383 0.768661 0.090 Uiso 0.552(10) 1 calc R . P A 1
C79 C 0.8384(10) 1.1974(10) 0.7468(7) 0.117(6) Uani 0.552(10) 1 d D U P A 1
H79A H 0.840665 1.160535 0.783885 0.140 Uiso 0.552(10) 1 calc R . P A 1
H79B H 0.882250 1.248471 0.765029 0.140 Uiso 0.552(10) 1 calc R . P A 1
C80 C 1.0303(15) 1.1354(10) 0.8710(9) 0.110(5) Uani 0.557(19) 1 d D U P A 1
H80A H 1.019662 1.184490 0.883261 0.133 Uiso 0.557(19) 1 calc R . P A 1
H80B H 0.963553 1.106014 0.841699 0.133 Uiso 0.557(19) 1 calc R . P A 1
C82 C 0.7146(9) 1.1646(7) 0.6592(5) 0.079(4) Uani 0.552(10) 1 d D U P A 1
H82A H 0.635145 1.131562 0.651115 0.095 Uiso 0.552(10) 1 calc R . P A 1
H82B H 0.732734 1.205959 0.624513 0.095 Uiso 0.552(10) 1 calc R . P A 1
C83 C 1.1551(19) 1.1118(12) 0.9460(9) 0.128(7) Uani 0.557(19) 1 d D U P A 1
H83A H 1.173807 1.064406 0.953864 0.154 Uiso 0.557(19) 1 calc R . P A 1
H83B H 1.180120 1.144538 0.988469 0.154 Uiso 0.557(19) 1 calc R . P A 1
C84 C 1.0354(18) 1.0950(12) 0.9343(9) 0.149(8) Uani 0.557(19) 1 d D U P A 1
H84A H 1.000298 1.113604 0.973794 0.179 Uiso 0.557(19) 1 calc R . P A 1
H84B H 0.997386 1.039909 0.927591 0.179 Uiso 0.557(19) 1 calc R . P A 1
C85 C 0.8310(11) 1.1150(10) 0.6504(9) 0.045(3) Uani 0.448(10) 1 d D U P A 2
H85A H 0.848222 1.068979 0.635119 0.054 Uiso 0.448(10) 1 calc R . P A 2
H85B H 0.848259 1.152873 0.612373 0.054 Uiso 0.448(10) 1 calc R . P A 2
C86 C 0.7093(8) 1.0974(6) 0.6750(5) 0.046(3) Uani 0.448(10) 1 d D U P A 2
H86A H 0.662216 1.115642 0.640895 0.055 Uiso 0.448(10) 1 calc R . P A 2
H86B H 0.673683 1.042308 0.681631 0.055 Uiso 0.448(10) 1 calc R . P A 2
C87 C 0.7239(9) 1.1396(8) 0.7438(6) 0.063(3) Uani 0.448(10) 1 d D U P A 2
H87A H 0.704207 1.186684 0.735968 0.076 Uiso 0.448(10) 1 calc R . P A 2
H87B H 0.668742 1.108385 0.777035 0.076 Uiso 0.448(10) 1 calc R . P A 2
C88 C 0.8237(11) 1.1575(8) 0.7731(6) 0.069(4) Uani 0.448(10) 1 d D U P A 2
H88A H 0.826684 1.124082 0.813088 0.083 Uiso 0.448(10) 1 calc R . P A 2
H88B H 0.850447 1.210967 0.789274 0.083 Uiso 0.448(10) 1 calc R . P A 2
C89 C 1.2011(11) 1.0414(5) 0.6776(6) 0.053(3) Uani 0.547(16) 1 d . . P B 1
H89A H 1.219058 1.052348 0.728461 0.064 Uiso 0.547(16) 1 calc R . P B 1
H89B H 1.272419 1.058200 0.651163 0.064 Uiso 0.547(16) 1 calc R . P B 1
O1S O 0.2371(8) 0.6442(3) 0.3798(5) 0.172(3) Uani 1 1 d . . . . .
C1S C 0.2548(10) 0.5767(6) 0.3674(5) 0.155(4) Uani 1 1 d . . . . .
H1SA H 0.252461 0.566715 0.316046 0.185 Uiso 1 1 calc R . . . .
H1SB H 0.330680 0.578195 0.386650 0.185 Uiso 1 1 calc R . . . .
C2S C 0.1935(10) 0.6393(8) 0.4465(8) 0.185(7) Uani 1 1 d . . . . .
H2SA H 0.140787 0.669602 0.450176 0.222 Uiso 1 1 calc R . . . .
H2SB H 0.255324 0.657441 0.482718 0.222 Uiso 1 1 calc R . . . .
C3S C 0.1317(10) 0.5570(8) 0.4551(5) 0.190(6) Uani 1 1 d . . . . .
H3SA H 0.150109 0.539227 0.501664 0.228 Uiso 1 1 calc R . . . .
H3SB H 0.048359 0.546657 0.450281 0.228 Uiso 1 1 calc R . . . .
C4S C 0.1728(9) 0.5210(5) 0.3987(6) 0.138(3) Uani 1 1 d . . . . .
H4SA H 0.204507 0.482088 0.417678 0.165 Uiso 1 1 calc R . . . .
H4SB H 0.110208 0.496494 0.364439 0.165 Uiso 1 1 calc R . . . .
O7A O 1.1317(18) 1.1655(18) 0.8357(18) 0.079(4) Uani 0.443(19) 1 d D U P A 2
C75A C 1.2437(17) 1.1731(9) 0.8633(9) 0.072(4) Uani 0.443(19) 1 d D U P A 2
H75C H 1.277173 1.223157 0.886752 0.087 Uiso 0.443(19) 1 calc R . P A 2
H75D H 1.293809 1.168736 0.824811 0.087 Uiso 0.443(19) 1 calc R . P A 2
C80A C 1.057(2) 1.0947(18) 0.8610(18) 0.188(19) Uani 0.443(19) 1 d D U P A 2
H80C H 1.034140 1.057290 0.821748 0.226 Uiso 0.443(19) 1 calc R . P A 2
H80D H 0.987206 1.102462 0.879395 0.226 Uiso 0.443(19) 1 calc R . P A 2
C83A C 1.233(2) 1.1119(12) 0.9146(15) 0.130(9) Uani 0.443(19) 1 d D U P A 2
H83C H 1.279855 1.080329 0.900424 0.156 Uiso 0.443(19) 1 calc R . P A 2
H83D H 1.259832 1.133886 0.961851 0.156 Uiso 0.443(19) 1 calc R . P A 2
C84A C 1.116(2) 1.0661(15) 0.9170(16) 0.169(15) Uani 0.443(19) 1 d D U P A 2
H84C H 1.084023 1.071178 0.963481 0.202 Uiso 0.443(19) 1 calc R . P A 2
H84D H 1.107584 1.012085 0.908458 0.202 Uiso 0.443(19) 1 calc R . P A 2


_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
Gd1 Si1 3.1976(10) . ?
Gd1 Si2 3.1926(10) . ?
Gd1 N1 2.576(3) . ?
Gd1 N2 2.470(3) . ?
Gd1 N3 2.715(3) . ?
Gd1 N4 2.397(3) . ?
Gd1 N5 2.560(3) . ?
Gd1 N6 2.455(3) . ?
Gd1 N7 2.715(3) . ?
Gd1 N8 2.374(3) . ?
S1 C14 1.774(4) . ?
S1 C46 1.729(5) . ?
S2 C34 1.758(3) . ?
S2 C42 1.725(4) . ?
S3 C15 1.715(4) . ?
S3 C20 1.768(3) . ?
S4 C45 1.761(3) . ?
S4 C51 1.717(4) . ?
Si1 N2 1.724(3) . ?
Si1 N4 1.716(3) . ?
Si1 C24 1.879(4) . ?
Si1 C47 1.884(4) . ?
Si2 N6 1.723(3) . ?
Si2 N8 1.710(3) . ?
Si2 C22 1.880(4) . ?
Si2 C43 1.878(4) . ?
N1 C14 1.320(5) . ?
N1 C39 1.397(5) . ?
N2 C8 1.343(4) . ?
N3 C5 1.404(4) . ?
N3 C34 1.308(5) . ?
N4 C11 1.352(4) . ?
N5 C20 1.315(4) . ?
N5 C30 1.394(4) . ?
N6 C16 1.350(4) . ?
N7 C32 1.410(4) . ?
N7 C45 1.310(4) . ?
N8 C4 1.349(4) . ?
C1 C4 1.417(5) . ?
C1 C33 1.375(5) . ?
C2 C7 1.366(5) . ?
C2 C16 1.423(5) . ?
C3 C9 1.413(5) . ?
C3 C16 1.442(5) . ?
C3 C20 1.449(5) . ?
C4 C31 1.432(5) . ?
C5 C25 1.392(5) . ?
C5 C42 1.394(5) . ?
C6 C8 1.438(5) . ?
C6 C14 1.448(6) . ?
C6 C41 1.418(5) . ?
C7 C26 1.400(6) . ?
C8 C10 1.417(5) . ?
C9 C26 1.366(6) . ?
C10 C12 1.375(5) . ?
C11 C19 1.424(5) . ?
C11 C40 1.433(5) . ?
C12 C17 1.394(7) . ?
C13 C23 1.377(5) . ?
C13 C36 1.391(6) . ?
C15 C30 1.402(5) . ?
C15 C38 1.393(5) . ?
C17 C41 1.363(6) . ?
C18 C31 1.404(5) . ?
C18 C44 1.368(6) . ?
C19 C36 1.368(5) . ?
C21 C29 1.385(5) . ?
C21 C30 1.394(5) . ?
C23 C40 1.400(5) . ?
C25 C50 1.385(5) . ?
C27 C35 1.381(6) . ?
C27 C39 1.389(5) . ?
C28 C32 1.394(5) . ?
C28 C52 1.383(5) . ?
C29 C37 1.400(6) . ?
C31 C45 1.454(5) . ?
C32 C51 1.399(5) . ?
C33 C44 1.379(6) . ?
C34 C40 1.466(5) . ?
C35 C48 1.397(6) . ?
C37 C38 1.369(6) . ?
C39 C46 1.402(5) . ?
C42 C55 1.402(5) . ?
C46 C53 1.397(6) . ?
C48 C53 1.372(7) . ?
C49 C50 1.387(6) . ?
C49 C55 1.371(6) . ?
C51 C57 1.403(5) . ?
C52 C54 1.390(6) . ?
C54 C57 1.368(7) . ?
K02 O1 2.678(3) . ?
K02 O2 2.694(4) . ?
K02 O3 2.752(4) . ?
K02 O4 2.665(4) . ?
K02 O5 2.678(8) . ?
K02 O6 2.760(10) . ?
K02 O7 2.75(2) . ?
K02 O7A 2.72(3) . ?
O1 C56 1.422(5) . ?
O1 C66 1.418(5) . ?
O2 C67 1.418(6) . ?
O2 C70 1.429(6) . ?
O3 C61 1.424(6) . ?
O3 C72 1.404(7) . ?
O4 C62 1.376(6) . ?
O4 C74 1.540(14) . ?
O4 C89 1.443(10) . ?
O5 C64 1.432(14) . ?
O5 C79 1.436(12) . ?
O6 C85 1.404(14) . ?
O6 C88 1.439(13) . ?
O7 C75 1.427(16) . ?
O7 C80 1.443(18) . ?
C56 C63 1.466(7) . ?
C58 C60 1.502(7) . ?
C58 C74 1.375(12) . ?
C58 C89 1.534(11) . ?
C59 C61 1.495(7) . ?
C59 C68 1.479(8) . ?
C60 C62 1.482(7) . ?
C63 C65 1.508(8) . ?
C64 C82 1.540(13) . ?
C65 C66 1.522(8) . ?
C67 C69 1.336(9) . ?
C68 C72 1.477(10) . ?
C69 C77 1.548(10) . ?
C70 C77 1.434(9) . ?
C75 C83 1.430(15) . ?
C78 C79 1.254(13) . ?
C78 C82 1.543(11) . ?
C80 C84 1.430(15) . ?
C83 C84 1.426(16) . ?
C85 C86 1.523(13) . ?
C86 C87 1.498(11) . ?
C87 C88 1.283(13) . ?
O1S C1S 1.360(10) . ?
O1S C2S 1.382(13) . ?
C1S C4S 1.354(11) . ?
C2S C3S 1.493(15) . ?
C3S C4S 1.445(13) . ?
O7A C75A 1.433(17) . ?
O7A C80A 1.445(19) . ?
C75A C83A 1.477(15) . ?
C80A C84A 1.464(17) . ?
C83A C84A 1.435(17) . ?

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
Si2 Gd1 Si1 158.64(3) . . ?
N1 Gd1 Si1 98.38(7) . . ?
N1 Gd1 Si2 97.47(7) . . ?
N1 Gd1 N3 154.36(9) . . ?
N1 Gd1 N7 80.16(9) . . ?
N2 Gd1 Si1 32.28(7) . . ?
N2 Gd1 Si2 167.17(7) . . ?
N2 Gd1 N1 69.72(10) . . ?
N2 Gd1 N3 115.14(9) . . ?
N2 Gd1 N5 78.13(9) . . ?
N2 Gd1 N7 84.91(9) . . ?
N3 Gd1 Si1 95.17(7) . . ?
N3 Gd1 Si2 76.05(6) . . ?
N3 Gd1 N7 124.57(9) . . ?
N4 Gd1 Si1 31.83(7) . . ?
N4 Gd1 Si2 128.50(7) . . ?
N4 Gd1 N1 129.06(9) . . ?
N4 Gd1 N2 63.63(10) . . ?
N4 Gd1 N3 69.54(9) . . ?
N4 Gd1 N5 110.14(9) . . ?
N4 Gd1 N6 154.12(9) . . ?
N4 Gd1 N7 76.60(9) . . ?
N5 Gd1 Si1 98.32(7) . . ?
N5 Gd1 Si2 98.95(6) . . ?
N5 Gd1 N1 77.85(9) . . ?
N5 Gd1 N3 78.72(9) . . ?
N5 Gd1 N7 155.81(9) . . ?
N6 Gd1 Si1 168.54(6) . . ?
N6 Gd1 Si2 32.28(6) . . ?
N6 Gd1 N1 76.79(9) . . ?
N6 Gd1 N2 138.05(9) . . ?
N6 Gd1 N3 85.73(9) . . ?
N6 Gd1 N5 70.60(9) . . ?
N6 Gd1 N7 113.83(9) . . ?
N7 Gd1 Si1 75.00(7) . . ?
N7 Gd1 Si2 93.76(6) . . ?
N8 Gd1 Si1 127.63(7) . . ?
N8 Gd1 Si2 31.64(7) . . ?
N8 Gd1 N1 111.80(10) . . ?
N8 Gd1 N2 153.35(9) . . ?
N8 Gd1 N3 75.65(9) . . ?
N8 Gd1 N4 101.49(10) . . ?
N8 Gd1 N5 128.52(9) . . ?
N8 Gd1 N6 63.67(9) . . ?
N8 Gd1 N7 69.64(9) . . ?
C46 S1 C14 90.24(19) . . ?
C42 S2 C34 89.80(18) . . ?
C15 S3 C20 90.36(18) . . ?
C51 S4 C45 90.14(18) . . ?
N2 Si1 Gd1 49.94(9) . . ?
N2 Si1 C24 110.68(17) . . ?
N2 Si1 C47 120.37(16) . . ?
N4 Si1 Gd1 47.42(10) . . ?
N4 Si1 N2 96.49(14) . . ?
N4 Si1 C24 118.02(16) . . ?
N4 Si1 C47 108.50(17) . . ?
C24 Si1 Gd1 120.81(14) . . ?
C24 Si1 C47 103.61(19) . . ?
C47 Si1 Gd1 135.30(13) . . ?
N6 Si2 Gd1 49.57(10) . . ?
N6 Si2 C22 110.26(16) . . ?
N6 Si2 C43 121.32(17) . . ?
N8 Si2 Gd1 46.76(9) . . ?
N8 Si2 N6 95.88(14) . . ?
N8 Si2 C22 119.10(18) . . ?
N8 Si2 C43 108.25(17) . . ?
C22 Si2 Gd1 123.24(14) . . ?
C43 Si2 Gd1 133.42(14) . . ?
C43 Si2 C22 103.08(19) . . ?
C14 N1 Gd1 122.3(2) . . ?
C14 N1 C39 112.1(3) . . ?
C39 N1 Gd1 122.8(2) . . ?
Si1 N2 Gd1 97.78(12) . . ?
C8 N2 Gd1 127.4(2) . . ?
C8 N2 Si1 130.2(3) . . ?
C5 N3 Gd1 128.4(2) . . ?
C34 N3 Gd1 120.7(2) . . ?
C34 N3 C5 110.8(3) . . ?
Si1 N4 Gd1 100.76(13) . . ?
C11 N4 Gd1 129.3(2) . . ?
C11 N4 Si1 127.8(2) . . ?
C20 N5 Gd1 124.7(2) . . ?
C20 N5 C30 111.5(3) . . ?
C30 N5 Gd1 122.8(2) . . ?
Si2 N6 Gd1 98.15(12) . . ?
C16 N6 Gd1 128.1(2) . . ?
C16 N6 Si2 130.7(3) . . ?
C32 N7 Gd1 129.2(2) . . ?
C45 N7 Gd1 119.8(2) . . ?
C45 N7 C32 110.9(3) . . ?
Si2 N8 Gd1 101.60(12) . . ?
C4 N8 Gd1 126.5(2) . . ?
C4 N8 Si2 129.8(2) . . ?
C33 C1 C4 122.3(4) . . ?
C7 C2 C16 123.1(4) . . ?
C9 C3 C16 119.4(4) . . ?
C9 C3 C20 118.0(3) . . ?
C16 C3 C20 122.6(3) . . ?
N8 C4 C1 123.7(3) . . ?
N8 C4 C31 121.0(3) . . ?
C1 C4 C31 115.3(3) . . ?
C25 C5 N3 126.6(3) . . ?
C25 C5 C42 118.4(3) . . ?
C42 C5 N3 115.0(3) . . ?
C8 C6 C14 122.8(3) . . ?
C41 C6 C8 119.6(4) . . ?
C41 C6 C14 117.5(4) . . ?
C2 C7 C26 121.1(4) . . ?
N2 C8 C6 122.0(3) . . ?
N2 C8 C10 123.0(4) . . ?
C10 C8 C6 114.9(3) . . ?
C26 C9 C3 123.0(4) . . ?
C12 C10 C8 123.8(4) . . ?
N4 C11 C19 123.2(3) . . ?
N4 C11 C40 121.4(3) . . ?
C19 C11 C40 115.4(3) . . ?
C10 C12 C17 119.7(4) . . ?
C23 C13 C36 118.1(4) . . ?
N1 C14 S1 113.2(3) . . ?
N1 C14 C6 128.8(3) . . ?
C6 C14 S1 118.0(3) . . ?
C30 C15 S3 109.5(3) . . ?
C38 C15 S3 129.5(3) . . ?
C38 C15 C30 121.0(4) . . ?
N6 C16 C2 122.3(3) . . ?
N6 C16 C3 122.3(3) . . ?
C2 C16 C3 115.3(3) . . ?
C41 C17 C12 119.2(4) . . ?
C44 C18 C31 121.9(4) . . ?
C36 C19 C11 122.9(4) . . ?
N5 C20 S3 113.5(3) . . ?
N5 C20 C3 128.9(3) . . ?
C3 C20 S3 117.6(3) . . ?
C29 C21 C30 118.9(4) . . ?
C13 C23 C40 122.6(4) . . ?
C50 C25 C5 119.7(4) . . ?
C9 C26 C7 118.0(4) . . ?
C35 C27 C39 118.6(4) . . ?
C52 C28 C32 118.5(4) . . ?
C21 C29 C37 120.6(4) . . ?
N5 C30 C15 115.0(3) . . ?
C21 C30 N5 125.2(3) . . ?
C21 C30 C15 119.8(3) . . ?
C4 C31 C45 120.8(3) . . ?
C18 C31 C4 120.2(3) . . ?
C18 C31 C45 118.9(3) . . ?
C28 C32 N7 125.6(3) . . ?
C28 C32 C51 119.5(3) . . ?
C51 C32 N7 114.7(3) . . ?
C1 C33 C44 121.3(4) . . ?
N3 C34 S2 114.7(3) . . ?
N3 C34 C40 130.2(3) . . ?
C40 C34 S2 115.0(3) . . ?
C27 C35 C48 121.2(5) . . ?
C19 C36 C13 120.9(4) . . ?
C38 C37 C29 121.1(4) . . ?
C37 C38 C15 118.6(4) . . ?
N1 C39 C46 114.8(4) . . ?
C27 C39 N1 125.6(4) . . ?
C27 C39 C46 119.7(4) . . ?
C11 C40 C34 121.6(3) . . ?
C23 C40 C11 119.7(3) . . ?
C23 C40 C34 118.4(3) . . ?
C17 C41 C6 122.2(4) . . ?
C5 C42 S2 109.7(3) . . ?
C5 C42 C55 122.1(4) . . ?
C55 C42 S2 128.2(3) . . ?
C18 C44 C33 118.6(4) . . ?
N7 C45 S4 114.3(3) . . ?
N7 C45 C31 129.8(3) . . ?
C31 C45 S4 115.8(3) . . ?
C39 C46 S1 109.6(3) . . ?
C53 C46 S1 128.7(4) . . ?
C53 C46 C39 121.7(4) . . ?
C53 C48 C35 121.3(4) . . ?
C55 C49 C50 120.8(4) . . ?
C25 C50 C49 120.9(4) . . ?
C32 C51 S4 109.8(3) . . ?
C32 C51 C57 121.4(4) . . ?
C57 C51 S4 128.8(4) . . ?
C28 C52 C54 121.6(4) . . ?
C48 C53 C46 117.6(4) . . ?
C57 C54 C52 120.8(4) . . ?
C49 C55 C42 118.1(4) . . ?
C54 C57 C51 118.2(4) . . ?
O1 K02 O2 88.86(11) . . ?
O1 K02 O3 98.96(10) . . ?
O1 K02 O6 87.1(2) . . ?
O1 K02 O7 93.8(6) . . ?
O1 K02 O7A 87.2(8) . . ?
O2 K02 O3 93.21(12) . . ?
O2 K02 O6 167.3(2) . . ?
O2 K02 O7 84.6(4) . . ?
O2 K02 O7A 83.7(5) . . ?
O3 K02 O6 99.28(19) . . ?
O4 K02 O1 173.30(14) . . ?
O4 K02 O2 97.34(14) . . ?
O4 K02 O3 83.27(12) . . ?
O4 K02 O5 95.3(2) . . ?
O4 K02 O6 86.3(2) . . ?
O4 K02 O7 84.3(6) . . ?
O4 K02 O7A 90.9(8) . . ?
O5 K02 O1 78.67(19) . . ?
O5 K02 O2 166.9(2) . . ?
O5 K02 O3 84.8(3) . . ?
O5 K02 O7 100.2(5) . . ?
O7 K02 O3 167.0(6) . . ?
O7A K02 O3 173.1(7) . . ?
O7A K02 O6 84.1(5) . . ?
C56 O1 K02 120.6(3) . . ?
C66 O1 K02 131.0(3) . . ?
C66 O1 C56 106.8(4) . . ?
C67 O2 K02 112.0(4) . . ?
C67 O2 C70 104.5(5) . . ?
C70 O2 K02 143.4(4) . . ?
C61 O3 K02 131.6(3) . . ?
C72 O3 K02 120.6(4) . . ?
C72 O3 C61 107.8(5) . . ?
C62 O4 K02 129.5(3) . . ?
C62 O4 C74 104.5(6) . . ?
C62 O4 C89 108.3(5) . . ?
C74 O4 K02 118.5(5) . . ?
C89 O4 K02 121.3(4) . . ?
C64 O5 K02 135.4(7) . . ?
C64 O5 C79 98.1(9) . . ?
C79 O5 K02 115.0(7) . . ?
C85 O6 K02 112.4(8) . . ?
C85 O6 C88 120.5(10) . . ?
C88 O6 K02 124.7(7) . . ?
C75 O7 K02 140.7(12) . . ?
C75 O7 C80 100(2) . . ?
C80 O7 K02 114.3(13) . . ?
O1 C56 C63 105.9(4) . . ?
C60 C58 C89 103.4(5) . . ?
C74 C58 C60 106.1(6) . . ?
C68 C59 C61 101.5(5) . . ?
C62 C60 C58 104.2(4) . . ?
O3 C61 C59 107.2(4) . . ?
O4 C62 C60 109.1(5) . . ?
C56 C63 C65 104.1(5) . . ?
O5 C64 C82 93.8(10) . . ?
C63 C65 C66 104.3(4) . . ?
O1 C66 C65 106.6(4) . . ?
C69 C67 O2 109.1(6) . . ?
C72 C68 C59 105.5(5) . . ?
C67 C69 C77 104.3(7) . . ?
O2 C70 C77 105.4(5) . . ?
O3 C72 C68 108.2(6) . . ?
C58 C74 O4 104.4(9) . . ?
O7 C75 C83 109.9(17) . . ?
C70 C77 C69 104.8(6) . . ?
C79 C78 C82 101.9(9) . . ?
C78 C79 O5 114.0(10) . . ?
C84 C80 O7 112.5(17) . . ?
C64 C82 C78 99.1(8) . . ?
C84 C83 C75 109.1(15) . . ?
C83 C84 C80 101.8(15) . . ?
O6 C85 C86 97.7(10) . . ?
C87 C86 C85 103.2(8) . . ?
C88 C87 C86 115.8(9) . . ?
C87 C88 O6 99.6(9) . . ?
O4 C89 C58 101.5(7) . . ?
C1S O1S C2S 105.8(8) . . ?
C4S C1S O1S 109.1(10) . . ?
O1S C2S C3S 104.4(7) . . ?
C4S C3S C2S 103.8(9) . . ?
C1S C4S C3S 106.2(9) . . ?
C75A O7A K02 116.1(16) . . ?
C75A O7A C80A 107(2) . . ?
C80A O7A K02 122(2) . . ?
O7A C75A C83A 107.2(17) . . ?
O7A C80A C84A 110(2) . . ?
C84A C83A C75A 109.4(16) . . ?
C83A C84A C80A 105.2(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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. 
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#######################################################################

data_moa376
_database_code_depnum_ccdc_archive 'CCDC 2217653'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H44 N8 S4 Si2 Y, C16 H32 Li O4, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H92 Li N8 O6 S4 Si2 Y'
_chemical_formula_weight         1541.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
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                   19.5493(7)
_cell_length_b                   22.5030(7)
_cell_length_c                   17.3269(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7622.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1080 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.9396. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            136604
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.706
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5167
_reflns_number_total             7246
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+8.9254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C43 \\sim C43-C44 \\sim C44-C45
 with sigma of 0.02
 O4-C42 \\sim O4-C45
 with sigma of 0.02
 O4-C43 \\sim O4-C44
 with sigma of 0.04
 C43-C45 \\sim C42-C44
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O4, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H29C)=Sof(H29D)=Sof(H36C)=Sof(H36D)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(O4)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(H36A)=Sof(H36B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(O3)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29C,H29D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36C,H36D), C36(H36A,H36B),
 C38(H38A,H38B), C40(H40A,H40B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.500000 0.72051(2) 0.250000 0.02054(11) Uani 1 2 d S T P . .
S1 S 0.49506(4) 0.92154(3) 0.12177(5) 0.0384(2) Uani 1 1 d . . . . .
S2 S 0.54997(4) 0.56851(3) 0.46724(5) 0.0355(2) Uani 1 1 d . . . . .
Si1 Si 0.34062(4) 0.69334(3) 0.25472(5) 0.02542(19) Uani 1 1 d . . . . .
N1 N 0.52533(12) 0.66205(10) 0.38339(13) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.41195(12) 0.65273(10) 0.27836(14) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.49986(12) 0.80975(10) 0.15817(13) 0.0233(5) Uani 1 1 d . . . . .
N4 N 0.38495(12) 0.75857(10) 0.23802(13) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.57016(14) 0.67932(13) 0.44273(17) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.29508(15) 0.82922(14) 0.26911(18) 0.0319(7) Uani 1 1 d . . . . .
H2 H 0.264651 0.797657 0.281222 0.038 Uiso 1 1 calc R . . . .
C3 C 0.36134(14) 0.81446(12) 0.23952(16) 0.0246(6) Uani 1 1 d . . . . .
C4 C 0.42621(18) 0.46852(14) 0.31110(19) 0.0383(8) Uani 1 1 d . . . . .
H4 H 0.431056 0.426698 0.316243 0.046 Uiso 1 1 calc R . . . .
C5 C 0.41469(14) 0.59367(12) 0.29224(16) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.47081(16) 0.50621(13) 0.34776(18) 0.0321(7) Uani 1 1 d . . . . .
H6 H 0.506354 0.489759 0.378446 0.038 Uiso 1 1 calc R . . . .
C7 C 0.27328(17) 0.88594(14) 0.28085(19) 0.0373(8) Uani 1 1 d . . . . .
H7 H 0.229366 0.892723 0.302626 0.045 Uiso 1 1 calc R . . . .
C8 C 0.59862(16) 0.73591(14) 0.45300(18) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.585763 0.767818 0.420162 0.038 Uiso 1 1 calc R . . . .
C9 C 0.66564(17) 0.69853(15) 0.56020(19) 0.0389(8) Uani 1 1 d . . . . .
H9 H 0.698241 0.705666 0.599792 0.047 Uiso 1 1 calc R . . . .
C10 C 0.36802(16) 0.55277(13) 0.25814(18) 0.0316(7) Uani 1 1 d . . . . .
H10 H 0.331196 0.568011 0.228338 0.038 Uiso 1 1 calc R . . . .
C11 C 0.63818(17) 0.64255(15) 0.55093(19) 0.0381(8) Uani 1 1 d . . . . .
H11 H 0.651739 0.610714 0.583523 0.046 Uiso 1 1 calc R . . . .
C12 C 0.59609(16) 0.77713(15) 0.07516(18) 0.0338(7) Uani 1 1 d . . . . .
H12 H 0.591256 0.736575 0.089388 0.041 Uiso 1 1 calc R . . . .
C13 C 0.59021(16) 0.63373(13) 0.49285(17) 0.0309(7) Uani 1 1 d . . . . .
C14 C 0.27743(16) 0.68731(14) 0.33647(19) 0.0366(8) Uani 1 1 d . . . . .
H14A H 0.270836 0.645389 0.349853 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.233615 0.704587 0.320593 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.294970 0.708828 0.381489 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.40113(15) 0.86480(13) 0.21447(17) 0.0266(6) Uani 1 1 d . . . . .
C16 C 0.55266(15) 0.81984(13) 0.10496(17) 0.0286(7) Uani 1 1 d . . . . .
C17 C 0.28717(16) 0.67187(15) 0.16832(19) 0.0373(8) Uani 1 1 d . . . . .
H17A H 0.267106 0.707646 0.145346 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.250554 0.644925 0.184671 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.316117 0.651904 0.130113 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.46571(15) 0.56839(12) 0.34144(16) 0.0254(6) Uani 1 1 d . . . . .
C19 C 0.51066(14) 0.60504(13) 0.38861(16) 0.0261(6) Uani 1 1 d . . . . .
C20 C 0.37389(17) 0.49217(14) 0.26641(19) 0.0377(8) Uani 1 1 d . . . . .
H20 H 0.342181 0.466527 0.241569 0.045 Uiso 1 1 calc R . . . .
C21 C 0.37625(17) 0.92295(14) 0.22812(19) 0.0347(8) Uani 1 1 d . . . . .
H21 H 0.403947 0.955738 0.213394 0.042 Uiso 1 1 calc R . . . .
C22 C 0.55942(16) 0.87942(14) 0.08137(19) 0.0358(8) Uani 1 1 d . . . . .
C23 C 0.31432(17) 0.93405(14) 0.26145(19) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.299678 0.973607 0.271119 0.047 Uiso 1 1 calc R . . . .
C24 C 0.64554(16) 0.74475(15) 0.51140(19) 0.0375(8) Uani 1 1 d . . . . .
H24 H 0.664630 0.783178 0.518566 0.045 Uiso 1 1 calc R . . . .
C25 C 0.46358(15) 0.85848(12) 0.17083(17) 0.0258(6) Uani 1 1 d . . . . .
C26 C 0.64696(17) 0.79468(17) 0.02398(19) 0.0434(9) Uani 1 1 d . . . . .
H26 H 0.676998 0.765744 0.002881 0.052 Uiso 1 1 calc R . . . .
C27 C 0.61105(18) 0.89684(18) 0.0309(2) 0.0487(9) Uani 1 1 d . . . . .
H27 H 0.615985 0.937250 0.015996 0.058 Uiso 1 1 calc R . . . .
C28 C 0.65454(19) 0.85413(19) 0.0032(2) 0.0513(10) Uani 1 1 d . . . . .
H28 H 0.690475 0.865236 -0.030800 0.062 Uiso 1 1 calc R . . . .
O1 O 0.44518(14) 0.74056(13) 0.68581(18) 0.0663(8) Uani 1 1 d . . . . .
O2 O 0.54964(16) 0.83928(14) 0.6787(2) 0.0810(10) Uani 1 1 d . . . . .
C29 C 0.5991(2) 0.8829(2) 0.7019(3) 0.0809(15) Uani 1 1 d . . . . .
H29C H 0.644457 0.875053 0.678643 0.097 Uiso 0.453(5) 1 calc R . . A 2
H29D H 0.603682 0.884647 0.758759 0.097 Uiso 0.453(5) 1 calc R . . A 2
H29A H 0.582434 0.904133 0.748301 0.097 Uiso 0.547(5) 1 calc R . . A 1
H29B H 0.642684 0.863033 0.715258 0.097 Uiso 0.547(5) 1 calc R . . A 1
C30 C 0.3771(2) 0.7230(2) 0.6962(3) 0.0878(17) Uani 1 1 d . . . . .
H30A H 0.345798 0.755213 0.680061 0.105 Uiso 1 1 calc R . . . .
H30B H 0.368467 0.713892 0.751209 0.105 Uiso 1 1 calc R . . . .
C31 C 0.3656(3) 0.6701(2) 0.6491(4) 0.105(2) Uani 1 1 d . . . . .
H31A H 0.352399 0.636116 0.682137 0.126 Uiso 1 1 calc R . . . .
H31B H 0.328421 0.677404 0.611459 0.126 Uiso 1 1 calc R . . . .
C32 C 0.4293(2) 0.6572(2) 0.6088(4) 0.0943(18) Uani 1 1 d . . . . .
H32A H 0.447236 0.617900 0.624712 0.113 Uiso 1 1 calc R . . . .
H32B H 0.421754 0.656740 0.552330 0.113 Uiso 1 1 calc R . . . .
C33 C 0.5236(3) 0.8566(2) 0.6038(3) 0.0813(15) Uani 1 1 d . . . . .
H33A H 0.548456 0.835491 0.562280 0.098 Uiso 1 1 calc R . . . .
H33B H 0.474330 0.847175 0.599624 0.098 Uiso 1 1 calc R . . . .
C34 C 0.4759(3) 0.7025(3) 0.6289(4) 0.099(2) Uani 1 1 d . . . . .
H34A H 0.488061 0.725935 0.582572 0.119 Uiso 1 1 calc R . . . .
H34B H 0.518324 0.684698 0.649960 0.119 Uiso 1 1 calc R . . . .
C36 C 0.5345(4) 0.9198(2) 0.5979(3) 0.109(2) Uani 1 1 d . . . . .
H36C H 0.490354 0.940854 0.591887 0.130 Uiso 0.453(5) 1 calc R . . A 2
H36D H 0.563910 0.929160 0.553027 0.130 Uiso 0.453(5) 1 calc R . . A 2
H36A H 0.498921 0.942585 0.625769 0.130 Uiso 0.547(5) 1 calc R . . A 1
H36B H 0.536563 0.933121 0.543506 0.130 Uiso 0.547(5) 1 calc R . . A 1
C38 C 0.5686(5) 0.9374(4) 0.6711(6) 0.049(2) Uani 0.453(5) 1 d . . . A 2
H38A H 0.604294 0.967698 0.661228 0.059 Uiso 0.453(5) 1 calc R . . A 2
H38B H 0.534901 0.954026 0.707944 0.059 Uiso 0.453(5) 1 calc R . . A 2
C40 C 0.6104(6) 0.9243(5) 0.6412(6) 0.091(3) Uani 0.547(5) 1 d . . . A 1
H40A H 0.648122 0.911798 0.606781 0.110 Uiso 0.547(5) 1 calc R . . A 1
H40B H 0.619556 0.964823 0.661051 0.110 Uiso 0.547(5) 1 calc R . . A 1
Li1 Li 0.500000 0.7905(5) 0.750000 0.067(3) Uani 1 2 d S T P . .
O3 O 0.2651(4) 0.6064(3) 0.5083(4) 0.106(3) Uiso 0.547(5) 1 d . . . A 1
C35 C 0.3085(7) 0.5600(6) 0.4877(8) 0.103(4) Uiso 0.547(5) 1 d . . . A 1
H35A H 0.349662 0.560206 0.521056 0.123 Uiso 0.547(5) 1 calc R . . A 1
H35B H 0.323370 0.564617 0.433442 0.123 Uiso 0.547(5) 1 calc R . . A 1
C37 C 0.2194(5) 0.5869(4) 0.5577(6) 0.079(3) Uiso 0.547(5) 1 d . . . A 1
H37A H 0.173139 0.598403 0.539936 0.095 Uiso 0.547(5) 1 calc R . . A 1
H37B H 0.227328 0.605728 0.608574 0.095 Uiso 0.547(5) 1 calc R . . A 1
C39 C 0.2226(6) 0.5203(5) 0.5665(7) 0.092(3) Uiso 0.547(5) 1 d . . . A 1
H39A H 0.176342 0.502588 0.563029 0.110 Uiso 0.547(5) 1 calc R . . A 1
H39B H 0.243295 0.509196 0.616598 0.110 Uiso 0.547(5) 1 calc R . . A 1
C41 C 0.2684(5) 0.4996(5) 0.4980(6) 0.087(3) Uiso 0.547(5) 1 d . . . A 1
H41A H 0.241280 0.489080 0.451669 0.105 Uiso 0.547(5) 1 calc R . . A 1
H41B H 0.298830 0.466261 0.512224 0.105 Uiso 0.547(5) 1 calc R . . A 1
O4 O 0.1887(4) 0.5397(3) 0.4664(5) 0.091(3) Uiso 0.453(5) 1 d D U . A 2
C42 C 0.2027(8) 0.5501(9) 0.5416(10) 0.126(6) Uiso 0.453(5) 1 d D U . A 2
H42A H 0.170461 0.527828 0.574925 0.151 Uiso 0.453(5) 1 calc R . . A 2
H42B H 0.198174 0.592973 0.553260 0.151 Uiso 0.453(5) 1 calc R . . A 2
C43 C 0.2767(7) 0.5292(8) 0.5562(8) 0.127(5) Uiso 0.453(5) 1 d D U . A 2
H43A H 0.300833 0.554930 0.593709 0.152 Uiso 0.453(5) 1 calc R . . A 2
H43B H 0.278649 0.487336 0.573746 0.152 Uiso 0.453(5) 1 calc R . . A 2
C44 C 0.3038(7) 0.5364(7) 0.4768(7) 0.082(4) Uiso 0.453(5) 1 d D U . A 2
H44A H 0.319765 0.577553 0.467869 0.098 Uiso 0.453(5) 1 calc R . . A 2
H44B H 0.341980 0.508545 0.466919 0.098 Uiso 0.453(5) 1 calc R . . A 2
C45 C 0.2469(5) 0.5230(5) 0.4299(6) 0.077(3) Uiso 0.453(5) 1 d D U . A 2
H45A H 0.250858 0.544137 0.380057 0.093 Uiso 0.453(5) 1 calc R . . A 2
H45B H 0.245585 0.479742 0.419328 0.093 Uiso 0.453(5) 1 calc R . . A 2


_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
Y1 N1 2.705(2) . ?
Y1 N1 2.705(2) 3_655 ?
Y1 N2 2.352(2) . ?
Y1 N2 2.352(2) 3_655 ?
Y1 N3 2.562(2) 3_655 ?
Y1 N3 2.562(2) . ?
Y1 N4 2.416(2) . ?
Y1 N4 2.416(2) 3_655 ?
S1 C22 1.724(3) . ?
S1 C25 1.765(3) . ?
S2 C13 1.723(3) . ?
S2 C19 1.767(3) . ?
Si1 N2 1.717(2) . ?
Si1 N4 1.729(2) . ?
Si1 C14 1.884(3) . ?
Si1 C17 1.888(3) . ?
N1 C1 1.406(4) . ?
N1 C19 1.318(4) . ?
N2 C5 1.352(4) . ?
N3 C16 1.402(4) . ?
N3 C25 1.324(4) . ?
N4 C3 1.340(4) . ?
C1 C8 1.401(4) . ?
C1 C13 1.400(4) . ?
C2 C3 1.432(4) . ?
C2 C7 1.361(4) . ?
C3 C15 1.441(4) . ?
C4 C6 1.372(4) . ?
C4 C20 1.389(5) . ?
C5 C10 1.424(4) . ?
C5 C18 1.430(4) . ?
C6 C18 1.407(4) . ?
C7 C23 1.389(5) . ?
C8 C24 1.380(4) . ?
C9 C11 1.379(5) . ?
C9 C24 1.397(5) . ?
C10 C20 1.376(4) . ?
C11 C13 1.390(4) . ?
C12 C16 1.383(4) . ?
C12 C26 1.390(4) . ?
C15 C21 1.416(4) . ?
C15 C25 1.443(4) . ?
C16 C22 1.408(4) . ?
C18 C19 1.456(4) . ?
C21 C23 1.364(5) . ?
C22 C27 1.392(5) . ?
C26 C28 1.393(5) . ?
C27 C28 1.370(5) . ?
O1 C30 1.399(5) . ?
O1 C34 1.437(5) . ?
O1 Li1 1.910(7) . ?
O2 C29 1.436(5) . ?
O2 C33 1.446(6) . ?
O2 Li1 1.917(7) . ?
C29 C38 1.464(10) . ?
C29 C40 1.422(11) . ?
C30 C31 1.460(7) . ?
C31 C32 1.456(6) . ?
C32 C34 1.411(6) . ?
C33 C36 1.440(6) . ?
C36 C38 1.488(11) . ?
C36 C40 1.666(12) . ?
O3 C35 1.392(14) . ?
O3 C37 1.315(11) . ?
C35 C41 1.579(16) . ?
C37 C39 1.506(14) . ?
C39 C41 1.559(14) . ?
O4 C42 1.351(14) . ?
O4 C45 1.356(11) . ?
C42 C43 1.544(16) . ?
C43 C44 1.483(15) . ?
C44 C45 1.409(14) . ?

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 Y1 N1 121.80(10) . 3_655 ?
N2 Y1 N1 68.90(8) . . ?
N2 Y1 N1 68.90(8) 3_655 3_655 ?
N2 Y1 N1 74.28(8) . 3_655 ?
N2 Y1 N1 74.28(8) 3_655 . ?
N2 Y1 N2 99.13(11) 3_655 . ?
N2 Y1 N3 112.29(8) 3_655 . ?
N2 Y1 N3 112.29(8) . 3_655 ?
N2 Y1 N3 129.59(8) 3_655 3_655 ?
N2 Y1 N3 129.59(8) . . ?
N2 Y1 N4 64.30(8) 3_655 3_655 ?
N2 Y1 N4 153.31(8) 3_655 . ?
N2 Y1 N4 64.31(8) . . ?
N2 Y1 N4 153.31(8) . 3_655 ?
N3 Y1 N1 81.40(7) 3_655 . ?
N3 Y1 N1 155.78(7) . . ?
N3 Y1 N1 81.40(7) . 3_655 ?
N3 Y1 N1 155.78(7) 3_655 3_655 ?
N3 Y1 N3 76.78(10) . 3_655 ?
N4 Y1 N1 114.60(7) 3_655 3_655 ?
N4 Y1 N1 114.60(7) . . ?
N4 Y1 N1 85.90(7) . 3_655 ?
N4 Y1 N1 85.90(7) 3_655 . ?
N4 Y1 N3 70.60(7) . . ?
N4 Y1 N3 77.08(8) 3_655 . ?
N4 Y1 N3 77.08(8) . 3_655 ?
N4 Y1 N3 70.60(7) 3_655 3_655 ?
N4 Y1 N4 138.47(11) . 3_655 ?
C22 S1 C25 90.47(15) . . ?
C13 S2 C19 90.05(14) . . ?
N2 Si1 N4 94.86(11) . . ?
N2 Si1 C14 108.35(13) . . ?
N2 Si1 C17 120.16(14) . . ?
N4 Si1 C14 121.03(13) . . ?
N4 Si1 C17 111.22(13) . . ?
C14 Si1 C17 102.40(15) . . ?
C1 N1 Y1 127.20(18) . . ?
C19 N1 Y1 119.49(18) . . ?
C19 N1 C1 110.8(2) . . ?
Si1 N2 Y1 101.50(11) . . ?
C5 N2 Y1 130.23(18) . . ?
C5 N2 Si1 126.7(2) . . ?
C16 N3 Y1 122.30(18) . . ?
C25 N3 Y1 123.14(18) . . ?
C25 N3 C16 111.7(2) . . ?
Si1 N4 Y1 98.70(10) . . ?
C3 N4 Y1 130.69(18) . . ?
C3 N4 Si1 128.4(2) . . ?
C8 C1 N1 126.3(3) . . ?
C13 C1 N1 115.2(3) . . ?
C13 C1 C8 118.4(3) . . ?
C7 C2 C3 123.7(3) . . ?
N4 C3 C2 122.4(3) . . ?
N4 C3 C15 123.1(3) . . ?
C2 C3 C15 114.4(3) . . ?
C6 C4 C20 119.3(3) . . ?
N2 C5 C10 122.4(3) . . ?
N2 C5 C18 121.7(3) . . ?
C10 C5 C18 115.9(3) . . ?
C4 C6 C18 122.2(3) . . ?
C2 C7 C23 120.9(3) . . ?
C24 C8 C1 119.2(3) . . ?
C11 C9 C24 120.0(3) . . ?
C20 C10 C5 122.9(3) . . ?
C9 C11 C13 118.5(3) . . ?
C16 C12 C26 118.7(3) . . ?
C1 C13 S2 109.7(2) . . ?
C11 C13 S2 128.0(2) . . ?
C11 C13 C1 122.2(3) . . ?
C3 C15 C25 122.5(3) . . ?
C21 C15 C3 119.4(3) . . ?
C21 C15 C25 118.0(3) . . ?
N3 C16 C22 114.5(3) . . ?
C12 C16 N3 125.8(3) . . ?
C12 C16 C22 119.7(3) . . ?
C5 C18 C19 122.0(2) . . ?
C6 C18 C5 119.4(3) . . ?
C6 C18 C19 118.5(3) . . ?
N1 C19 S2 114.3(2) . . ?
N1 C19 C18 130.1(3) . . ?
C18 C19 S2 115.6(2) . . ?
C10 C20 C4 120.0(3) . . ?
C23 C21 C15 123.0(3) . . ?
C16 C22 S1 109.7(2) . . ?
C27 C22 S1 129.0(3) . . ?
C27 C22 C16 121.2(3) . . ?
C21 C23 C7 118.2(3) . . ?
C8 C24 C9 121.6(3) . . ?
N3 C25 S1 113.5(2) . . ?
N3 C25 C15 128.4(3) . . ?
C15 C25 S1 117.9(2) . . ?
C12 C26 C28 120.9(3) . . ?
C28 C27 C22 118.2(3) . . ?
C27 C28 C26 121.1(3) . . ?
C30 O1 C34 108.5(3) . . ?
C30 O1 Li1 128.7(3) . . ?
C34 O1 Li1 121.0(3) . . ?
C29 O2 C33 107.6(4) . . ?
C29 O2 Li1 123.5(4) . . ?
C33 O2 Li1 123.7(3) . . ?
O2 C29 C38 101.3(5) . . ?
C40 C29 O2 110.2(6) . . ?
O1 C30 C31 107.8(4) . . ?
C32 C31 C30 107.4(4) . . ?
C34 C32 C31 106.8(4) . . ?
C36 C33 O2 106.2(4) . . ?
C32 C34 O1 109.3(4) . . ?
C33 C36 C38 105.6(5) . . ?
C33 C36 C40 99.2(6) . . ?
C29 C38 C36 105.6(6) . . ?
C29 C40 C36 98.9(7) . . ?
O1 Li1 O1 108.0(5) . 3_656 ?
O1 Li1 O2 115.36(12) . 3_656 ?
O1 Li1 O2 104.21(14) 3_656 3_656 ?
O1 Li1 O2 104.22(14) . . ?
O1 Li1 O2 115.36(12) 3_656 . ?
O2 Li1 O2 110.1(6) 3_656 . ?
C37 O3 C35 109.2(9) . . ?
O3 C35 C41 108.3(10) . . ?
O3 C37 C39 111.8(9) . . ?
C37 C39 C41 104.1(8) . . ?
C39 C41 C35 96.5(9) . . ?
C42 O4 C45 109.1(11) . . ?
O4 C42 C43 107.2(11) . . ?
C44 C43 C42 98.6(10) . . ?
C45 C44 C43 103.3(10) . . ?
O4 C45 C44 109.5(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
