# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2_Li
_database_code_depnum_ccdc_archive 'CCDC 2144902'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;University of Marburg
Germany
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_2_Li                
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.99 Note  
RESPONSE: The whole molecule shows a 
          positional disorder.
;
# end Validation Reply Form
_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Li N3 O S'
_chemical_formula_sum            'C24 H28 Li N3 O S'
_chemical_formula_weight         413.49

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'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.0549(17)
_cell_length_b                   13.985(4)
_cell_length_c                   16.726(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.829(8)
_cell_angle_gamma                90
_cell_volume                     2283.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.71


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0300
0.00 -1.00 0.00 0.0520
1.00 1.00 0.00 0.0910
-1.00 -1.00 0.00 0.1000
-1.00 1.00 -1.00 0.1060
1.00 -1.00 1.00 0.1040
-1.00 -1.00 1.00 0.0800
1.00 1.00 -1.00 0.1040
-1.00 0.00 0.00 0.1050
1.00 0.00 0.00 0.1190
0.00 0.00 1.00 0.0350
0.00 0.00 -1.00 0.1010
-1.00 0.00 -1.00 0.1180
1.00 0.00 1.00 0.1100
0.00 -1.00 -1.00 0.0580

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            43630
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         25.720
_diffrn_reflns_theta_full        25.720
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4347
_reflns_number_gt                4036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms Li1
were constrained to the same value with EADP keyword.
The atomic displacement parameters of atoms N1, N2, C1, C2, C3, C4, C5, C6, C7, 
C8, C9, C10, C11, C12, C13 of the residue ATI and S1 of the residue BRDG and C14, 
C15, C16, C17, C18 and C19 of the residue PH and N3, C20, C21, C22, C23, C24 
of the residue PY and Li1 were restraint with RIGU keyword in ShelXL input 
('enhanced rigid bond' restraint for all bonds in the connectivity list. 
Standard values of 0.005 for both parameters s1 and s2 were used).
The displacement parameters of atoms N1, N2,
C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13 of the residue ATI 
and S1 ofthe residue BRDG and C14, C15, C16, C17, C18 and C19 of the residue PH 
and N3, C20, C21, C22, C23, C24 of the residue PY and Li1 were restrained to the 
same value with similarity restraint SIMU.
The distances between atoms C5 and S1, O1 and S1, O1 and Li1, C1 and C2, C2 and C3,
C3 and C4, C4 and C5, C5 and C6, C6 and C7 were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+1.8586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     544
_refine_ls_number_restraints     1217
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.9460(9) 0.6581(4) 0.7456(4) 0.0266(8) Uani 0.8141(14) 1 d . U P A 1
N2_1 N 0.9078(8) 0.8147(3) 0.6697(5) 0.0228(8) Uani 0.8141(14) 1 d . U P A 1
C1_1 C 0.8206(4) 0.67281(19) 0.7162(2) 0.0204(6) Uani 0.8141(14) 1 d . U P A 1
C2_1 C 0.7949(5) 0.7708(2) 0.6751(3) 0.0207(7) Uani 0.8141(14) 1 d . U P A 1
C3_1 C 0.6606(3) 0.81238(19) 0.64772(19) 0.0240(6) Uani 0.8141(14) 1 d . U P A
1
H3_1 H 0.662130 0.876655 0.629566 0.029 Uiso 0.8141(14) 1 calc R U P A 1
C4_1 C 0.5307(3) 0.7779(2) 0.64250(15) 0.0236(5) Uani 0.8141(14) 1 d . U P A 1
H4_1 H 0.458930 0.822395 0.622980 0.028 Uiso 0.8141(14) 1 calc R U P A 1
C5_1 C 0.4886(2) 0.6878(2) 0.66147(15) 0.0213(5) Uani 0.8141(14) 1 d D U P A 1
C6_1 C 0.5733(2) 0.6115(2) 0.69376(13) 0.0245(5) Uani 0.8141(14) 1 d . U P A 1
H6_1 H 0.526727 0.554195 0.700759 0.029 Uiso 0.8141(14) 1 calc R U P A 1
C7_1 C 0.7142(2) 0.6059(2) 0.71721(15) 0.0240(5) Uani 0.8141(14) 1 d . U P A 1
H7_1 H 0.746917 0.544986 0.738312 0.029 Uiso 0.8141(14) 1 calc R U P A 1
C8_1 C 0.9834(7) 0.5651(6) 0.7889(3) 0.0374(9) Uani 0.8141(14) 1 d . U P A 1
H8_1 H 0.924724 0.511707 0.760227 0.045 Uiso 0.8141(14) 1 calc R U P A 1
C9_1 C 0.9692(10) 0.5772(5) 0.8779(4) 0.0475(13) Uani 0.8141(14) 1 d . U P A 1
H9A_1 H 0.873572 0.591355 0.877442 0.071 Uiso 0.8141(14) 1 calc R U P A 1
H9B_1 H 1.027663 0.629979 0.904182 0.071 Uiso 0.8141(14) 1 calc R U P A 1
H9C_1 H 0.997287 0.518027 0.908645 0.071 Uiso 0.8141(14) 1 calc R U P A 1
C10_1 C 1.1375(3) 0.5455(3) 0.7952(2) 0.0602(9) Uani 0.8141(14) 1 d . U P A 1
H10A_1 H 1.153238 0.540363 0.739806 0.090 Uiso 0.8141(14) 1 calc R U P A 1
H10B_1 H 1.164244 0.485623 0.825162 0.090 Uiso 0.8141(14) 1 calc R U P A 1
H10C_1 H 1.192214 0.598251 0.824740 0.090 Uiso 0.8141(14) 1 calc R U P A 1
C11_1 C 0.8986(3) 0.9103(3) 0.6290(2) 0.0263(7) Uani 0.8141(14) 1 d . U P A 1
H11_1 H 0.831650 0.951029 0.649223 0.032 Uiso 0.8141(14) 1 calc R U P A 1
C12_1 C 1.0407(3) 0.9564(4) 0.6535(2) 0.0328(8) Uani 0.8141(14) 1 d . U P A 1
H12A_1 H 1.106001 0.917619 0.632493 0.049 Uiso 0.8141(14) 1 calc R U P A 1
H12B_1 H 1.070305 0.960276 0.713666 0.049 Uiso 0.8141(14) 1 calc R U P A 1
H12C_1 H 1.036588 1.020887 0.630090 0.049 Uiso 0.8141(14) 1 calc R U P A 1
C13_1 C 0.8530(3) 0.9020(3) 0.5349(2) 0.0333(8) Uani 0.8141(14) 1 d . U P A 1
H13A_1 H 0.849949 0.965826 0.510316 0.050 Uiso 0.8141(14) 1 calc R U P A 1
H13B_1 H 0.761759 0.872952 0.519419 0.050 Uiso 0.8141(14) 1 calc R U P A 1
H13C_1 H 0.918217 0.861981 0.514892 0.050 Uiso 0.8141(14) 1 calc R U P A 1
N1_11 N 0.950(4) 0.644(2) 0.753(2) 0.0272(14) Uani 0.1859(14) 1 d . U P A 2
N2_11 N 0.916(4) 0.8304(18) 0.669(2) 0.0231(14) Uani 0.1859(14) 1 d . U P A 2
C1_11 C 0.8078(19) 0.6975(12) 0.7088(12) 0.0223(12) Uani 0.1859(14) 1 d . U P A
2
C2_11 C 0.803(3) 0.7923(13) 0.6749(17) 0.0218(12) Uani 0.1859(14) 1 d . U P A 2
C3_11 C 0.6764(14) 0.8466(10) 0.6459(9) 0.0236(14) Uani 0.1859(14) 1 d . U P A
2
H3_11 H 0.690450 0.909183 0.627386 0.028 Uiso 0.1859(14) 1 calc R U P A 2
C4_11 C 0.5410(11) 0.8252(9) 0.6400(7) 0.0246(14) Uani 0.1859(14) 1 d . U P A 2
H4_11 H 0.479487 0.876019 0.619867 0.030 Uiso 0.1859(14) 1 calc R U P A 2
C5_11 C 0.4786(6) 0.7427(11) 0.6583(6) 0.0230(14) Uani 0.1859(14) 1 d D U P A 2
C6_11 C 0.5416(13) 0.6613(11) 0.6899(7) 0.0218(12) Uani 0.1859(14) 1 d . U P A
2
H6_11 H 0.481632 0.610747 0.695932 0.026 Uiso 0.1859(14) 1 calc R U P A 2
C7_11 C 0.6792(12) 0.6397(9) 0.7149(7) 0.0229(13) Uani 0.1859(14) 1 d . U P A 2
H7_11 H 0.698352 0.578776 0.740193 0.027 Uiso 0.1859(14) 1 calc R U P A 2
C8_11 C 0.998(3) 0.566(3) 0.8042(16) 0.0350(16) Uani 0.1859(14) 1 d . U P A 2
H8_11 H 1.087411 0.598332 0.827381 0.042 Uiso 0.1859(14) 1 calc R U P A 2
C9_11 C 0.966(4) 0.561(2) 0.888(2) 0.039(3) Uani 0.1859(14) 1 d . U P A 2
H9A_11 H 0.871578 0.582089 0.884073 0.059 Uiso 0.1859(14) 1 calc R U P A 2
H9B_11 H 1.029278 0.601851 0.926920 0.059 Uiso 0.1859(14) 1 calc R U P A 2
H9C_11 H 0.975898 0.494487 0.908077 0.059 Uiso 0.1859(14) 1 calc R U P A 2
C10_11 C 1.0583(13) 0.5091(10) 0.7397(9) 0.049(2) Uani 0.1859(14) 1 d . U P A 2
H10A_11 H 0.984855 0.494950 0.690970 0.073 Uiso 0.1859(14) 1 calc R U P A 2
H10B_11 H 1.098750 0.449084 0.764464 0.073 Uiso 0.1859(14) 1 calc R U P A 2
H10C_11 H 1.128889 0.547689 0.723546 0.073 Uiso 0.1859(14) 1 calc R U P A 2
C11_11 C 0.9338(17) 0.9212(14) 0.6407(12) 0.0258(15) Uani 0.1859(14) 1 d . U P
A 2
H11_11 H 0.870521 0.966113 0.659871 0.031 Uiso 0.1859(14) 1 calc R U P A 2
C12_11 C 1.077(2) 0.9525(18) 0.6750(12) 0.035(3) Uani 0.1859(14) 1 d . U P A 2
H12A_11 H 1.139663 0.906745 0.659196 0.053 Uiso 0.1859(14) 1 calc R U P A 2
H12B_11 H 1.094432 0.955527 0.735120 0.053 Uiso 0.1859(14) 1 calc R U P A 2
H12C_11 H 1.090291 1.015853 0.653259 0.053 Uiso 0.1859(14) 1 calc R U P A 2
C13_11 C 0.8938(18) 0.9170(16) 0.5474(13) 0.037(3) Uani 0.1859(14) 1 d . U P A
2
H13A_11 H 0.951808 0.870317 0.528085 0.055 Uiso 0.1859(14) 1 calc R U P A 2
H13B_11 H 0.906180 0.980150 0.524929 0.055 Uiso 0.1859(14) 1 calc R U P A 2
H13C_11 H 0.797636 0.897691 0.528989 0.055 Uiso 0.1859(14) 1 calc R U P A 2
O1_2 O 0.24407(17) 0.74367(15) 0.68117(11) 0.0313(4) Uani 0.8141(14) 1 d D . P
A 1
S1_2 S 0.31151(5) 0.66447(4) 0.64347(3) 0.02403(17) Uani 0.8141(14) 1 d D U P A
1
O1_12 O 0.2371(8) 0.6912(5) 0.6825(5) 0.0265(15) Uani 0.1859(14) 1 d D U P A 2
S1_12 S 0.2987(2) 0.75774(18) 0.63010(15) 0.0273(7) Uani 0.1859(14) 1 d D U P A
2
C14_3 C 0.2614(5) 0.6865(2) 0.5346(2) 0.0239(6) Uani 0.8141(14) 1 d D U P A 1
C15_3 C 0.2863(3) 0.6169(2) 0.48137(15) 0.0329(6) Uani 0.8141(14) 1 d D U P A 1
H15_3 H 0.333155 0.559854 0.502376 0.040 Uiso 0.8141(14) 1 calc R U P A 1
C16_3 C 0.2425(3) 0.6308(2) 0.39710(17) 0.0396(6) Uani 0.8141(14) 1 d D U P A 1
H16_3 H 0.258859 0.583199 0.360121 0.047 Uiso 0.8141(14) 1 calc R U P A 1
C17_3 C 0.1751(3) 0.7139(2) 0.36704(15) 0.0390(6) Uani 0.8141(14) 1 d D U P A 1
H17_3 H 0.144606 0.723348 0.309303 0.047 Uiso 0.8141(14) 1 calc R U P A 1
C18_3 C 0.1518(3) 0.7833(2) 0.42057(15) 0.0425(6) Uani 0.8141(14) 1 d D U P A 1
H18_3 H 0.107159 0.841046 0.399445 0.051 Uiso 0.8141(14) 1 calc R U P A 1
C19_3 C 0.1931(2) 0.76968(18) 0.50506(15) 0.0333(5) Uani 0.8141(14) 1 d D U P A
1
H19_3 H 0.174714 0.816750 0.541932 0.040 Uiso 0.8141(14) 1 calc R U P A 1
C14_13 C 0.258(3) 0.7070(11) 0.5293(10) 0.0287(14) Uani 0.1859(14) 1 d D U P A
2
C15_13 C 0.2878(16) 0.6145(11) 0.5103(7) 0.0298(14) Uani 0.1859(14) 1 d D U P A
2
H15_13 H 0.323815 0.569871 0.552767 0.036 Uiso 0.1859(14) 1 calc R U P A 2
C16_13 C 0.2645(11) 0.5882(9) 0.4285(6) 0.0320(14) Uani 0.1859(14) 1 d D U P A
2
H16_13 H 0.285065 0.525393 0.413432 0.038 Uiso 0.1859(14) 1 calc R U P A 2
C17_13 C 0.2105(14) 0.6555(9) 0.3692(7) 0.0335(14) Uani 0.1859(14) 1 d D U P A
2
H17_13 H 0.191021 0.635976 0.313151 0.040 Uiso 0.1859(14) 1 calc R U P A 2
C18_13 C 0.1831(16) 0.7492(9) 0.3856(7) 0.0371(13) Uani 0.1859(14) 1 d D U P A
2
H18_13 H 0.147066 0.793825 0.343203 0.044 Uiso 0.1859(14) 1 calc R U P A 2
C19_13 C 0.2114(12) 0.7736(9) 0.4680(7) 0.0346(12) Uani 0.1859(14) 1 d D U P A
2
H19_13 H 0.198671 0.837898 0.482859 0.042 Uiso 0.1859(14) 1 calc R U P A 2
N3_4 N 0.1791(7) 0.8185(3) 0.8415(4) 0.0327(8) Uani 0.8141(14) 1 d . U P A 1
C20_4 C 0.3118(5) 0.8403(2) 0.8627(3) 0.0343(8) Uani 0.8141(14) 1 d . U P A 1
H20_4 H 0.362815 0.836768 0.821740 0.041 Uiso 0.8141(14) 1 calc R U P A 1
C21_4 C 0.3800(8) 0.8684(3) 0.9427(4) 0.0357(9) Uani 0.8141(14) 1 d . U P A 1
H21_4 H 0.474553 0.884336 0.954571 0.043 Uiso 0.8141(14) 1 calc R U P A 1
C22_4 C 0.3115(3) 0.8727(4) 1.0020(3) 0.0312(8) Uani 0.8141(14) 1 d . U P A 1
H22_4 H 0.357249 0.889587 1.056695 0.037 Uiso 0.8141(14) 1 calc R U P A 1
C23_4 C 0.1718(4) 0.8519(4) 0.9823(3) 0.0300(8) Uani 0.8141(14) 1 d . U P A 1
H23_4 H 0.120284 0.856650 1.022961 0.036 Uiso 0.8141(14) 1 calc R U P A 1
C24_4 C 0.1090(10) 0.8242(7) 0.9026(3) 0.0309(9) Uani 0.8141(14) 1 d . U P A 1
H24_4 H 0.014317 0.808634 0.889744 0.037 Uiso 0.8141(14) 1 calc R U P A 1
N3_14 N 0.180(3) 0.7966(15) 0.844(2) 0.0320(14) Uani 0.1859(14) 1 d . U P A 2
C20_14 C 0.318(3) 0.8133(13) 0.8688(15) 0.0328(15) Uani 0.1859(14) 1 d . U P A
2
H20_14 H 0.372395 0.796795 0.831558 0.039 Uiso 0.1859(14) 1 calc R U P A 2
C21_14 C 0.378(4) 0.8493(18) 0.938(2) 0.0332(14) Uani 0.1859(14) 1 d . U P A 2
H21_14 H 0.473138 0.864418 0.952320 0.040 Uiso 0.1859(14) 1 calc R U P A 2
C22_14 C 0.276(2) 0.8666(18) 0.9981(14) 0.0312(14) Uani 0.1859(14) 1 d . U P A
2
H22_14 H 0.308441 0.888873 1.052958 0.037 Uiso 0.1859(14) 1 calc R U P A 2
C23_14 C 0.147(2) 0.849(2) 0.9680(16) 0.0306(14) Uani 0.1859(14) 1 d . U P A 2
H23_14 H 0.082400 0.853356 1.000811 0.037 Uiso 0.1859(14) 1 calc R U P A 2
C24_14 C 0.110(5) 0.824(3) 0.8900(18) 0.0316(14) Uani 0.1859(14) 1 d . U P A 2
H24_14 H 0.014914 0.827820 0.865687 0.038 Uiso 0.1859(14) 1 calc R U P A 2
Li1_5 Li 0.0875(5) 0.7553(7) 0.7309(5) 0.0285(13) Uani 0.8141(14) 1 d D U P A 1
Li1_15 Li 0.079(2) 0.742(4) 0.718(3) 0.0285(13) Uani 0.1859(14) 1 d D U 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
N1_1 C1_1 1.256(9) . ?
N1_1 C8_1 1.492(8) . ?
N1_1 Li1_5 2.025(11) 1_655 ?
N2_1 C2_1 1.313(7) . ?
N2_1 C11_1 1.493(6) . ?
N2_1 Li1_5 2.029(10) 1_655 ?
C1_1 C7_1 1.425(4) . ?
C1_1 C2_1 1.527(4) . ?
C2_1 C3_1 1.441(6) . ?
C3_1 C4_1 1.376(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.390(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.391(4) . ?
C5_1 S1_2 1.764(2) . ?
C6_1 C7_1 1.378(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.537(9) . ?
C8_1 C10_1 1.551(8) . ?
C8_1 H8_1 1.0000 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 C12_1 1.531(4) . ?
C11_1 C13_1 1.535(5) . ?
C11_1 H11_1 1.0000 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
N1_11 C8_11 1.40(4) . ?
N1_11 C1_11 1.62(4) . ?
N1_11 Li1_15 2.06(6) 1_655 ?
N2_11 C2_11 1.28(3) . ?
N2_11 C11_11 1.38(3) . ?
N2_11 Li1_15 2.06(5) 1_655 ?
C1_11 C2_11 1.44(2) . ?
C1_11 C7_11 1.55(2) . ?
C1_11 Li1_15 2.76(3) 1_655 ?
C2_11 C3_11 1.46(3) . ?
C2_11 Li1_15 2.78(4) 1_655 ?
C3_11 C4_11 1.374(17) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.382(17) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.348(17) . ?
C5_11 S1_12 1.769(5) . ?
C6_11 C7_11 1.380(17) . ?
C6_11 H6_11 0.9500 . ?
C7_11 H7_11 0.9500 . ?
C8_11 C9_11 1.52(4) . ?
C8_11 C10_11 1.58(4) . ?
C8_11 H8_11 1.0000 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C11_11 C12_11 1.48(2) . ?
C11_11 C13_11 1.52(3) . ?
C11_11 H11_11 1.0000 . ?
C12_11 H12A_11 0.9800 . ?
C12_11 H12B_11 0.9800 . ?
C12_11 H12C_11 0.9800 . ?
C13_11 H13A_11 0.9800 . ?
C13_11 H13B_11 0.9800 . ?
C13_11 H13C_11 0.9800 . ?
O1_2 S1_2 1.5129(18) . ?
O1_2 Li1_5 1.955(4) . ?
S1_2 C14_3 1.796(3) . ?
O1_12 S1_12 1.509(4) . ?
O1_12 Li1_15 1.955(6) . ?
S1_12 C14_13 1.784(19) . ?
S1_12 Li1_15 2.94(3) . ?
C14_3 C19_3 1.381(3) . ?
C14_3 C15_3 1.383(3) . ?
C15_3 C16_3 1.386(3) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.378(3) . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.378(3) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.388(3) . ?
C18_3 H18_3 0.9500 . ?
C19_3 H19_3 0.9500 . ?
C14_13 C15_13 1.381(4) . ?
C14_13 C19_13 1.382(4) . ?
C15_13 C16_13 1.383(4) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.381(4) . ?
C16_13 H16_13 0.9500 . ?
C17_13 C18_13 1.380(4) . ?
C17_13 H17_13 0.9500 . ?
C18_13 C19_13 1.381(4) . ?
C18_13 H18_13 0.9500 . ?
C19_13 H19_13 0.9500 . ?
N3_4 C20_4 1.331(7) . ?
N3_4 C24_4 1.376(10) . ?
N3_4 Li1_5 2.059(8) . ?
C20_4 C21_4 1.406(8) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.338(9) . ?
C21_4 H21_4 0.9500 . ?
C22_4 C23_4 1.395(5) . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.387(7) . ?
C23_4 H23_4 0.9500 . ?
C24_4 H24_4 0.9500 . ?
N3_14 C24_14 1.21(5) . ?
N3_14 C20_14 1.37(3) . ?
N3_14 Li1_15 2.26(5) . ?
C20_14 C21_14 1.27(4) . ?
C20_14 H20_14 0.9500 . ?
C21_14 C22_14 1.63(4) . ?
C21_14 H21_14 0.9500 . ?
C22_14 C23_14 1.29(2) . ?
C22_14 H22_14 0.9500 . ?
C23_14 C24_14 1.31(3) . ?
C23_14 H23_14 0.9500 . ?
C24_14 H24_14 0.9500 . ?

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
C1_1 N1_1 C8_1 116.5(6) . . ?
C1_1 N1_1 Li1_5 120.7(4) . 1_655 ?
C8_1 N1_1 Li1_5 122.8(6) . 1_655 ?
C2_1 N2_1 C11_1 119.3(5) . . ?
C2_1 N2_1 Li1_5 117.0(5) . 1_655 ?
C11_1 N2_1 Li1_5 123.2(5) . 1_655 ?
N1_1 C1_1 C7_1 125.1(3) . . ?
N1_1 C1_1 C2_1 111.7(4) . . ?
C7_1 C1_1 C2_1 123.2(3) . . ?
N2_1 C2_1 C3_1 123.3(4) . . ?
N2_1 C2_1 C1_1 113.3(4) . . ?
C3_1 C2_1 C1_1 123.4(3) . . ?
C4_1 C3_1 C2_1 133.0(3) . . ?
C4_1 C3_1 H3_1 113.5 . . ?
C2_1 C3_1 H3_1 113.5 . . ?
C3_1 C4_1 C5_1 129.8(2) . . ?
C3_1 C4_1 H4_1 115.1 . . ?
C5_1 C4_1 H4_1 115.1 . . ?
C4_1 C5_1 C6_1 126.3(2) . . ?
C4_1 C5_1 S1_2 118.6(2) . . ?
C6_1 C5_1 S1_2 115.11(18) . . ?
C7_1 C6_1 C5_1 130.3(2) . . ?
C7_1 C6_1 H6_1 114.8 . . ?
C5_1 C6_1 H6_1 114.8 . . ?
C6_1 C7_1 C1_1 133.0(3) . . ?
C6_1 C7_1 H7_1 113.5 . . ?
C1_1 C7_1 H7_1 113.5 . . ?
N1_1 C8_1 C9_1 107.6(6) . . ?
N1_1 C8_1 C10_1 108.6(6) . . ?
C9_1 C8_1 C10_1 106.0(5) . . ?
N1_1 C8_1 H8_1 111.5 . . ?
C9_1 C8_1 H8_1 111.5 . . ?
C10_1 C8_1 H8_1 111.5 . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
N2_1 C11_1 C12_1 107.6(4) . . ?
N2_1 C11_1 C13_1 111.8(4) . . ?
C12_1 C11_1 C13_1 109.7(3) . . ?
N2_1 C11_1 H11_1 109.2 . . ?
C12_1 C11_1 H11_1 109.2 . . ?
C13_1 C11_1 H11_1 109.2 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C8_11 N1_11 C1_11 141(3) . . ?
C8_11 N1_11 Li1_15 123(3) . 1_655 ?
C1_11 N1_11 Li1_15 96.4(19) . 1_655 ?
C2_11 N2_11 C11_11 127(3) . . ?
C2_11 N2_11 Li1_15 111(2) . 1_655 ?
C11_11 N2_11 Li1_15 122(2) . 1_655 ?
C2_11 C1_11 C7_11 123.9(16) . . ?
C2_11 C1_11 N1_11 123(2) . . ?
C7_11 C1_11 N1_11 112.8(17) . . ?
C2_11 C1_11 Li1_15 75.7(18) . 1_655 ?
C7_11 C1_11 Li1_15 160.3(15) . 1_655 ?
N1_11 C1_11 Li1_15 47.9(18) . 1_655 ?
N2_11 C2_11 C1_11 118(2) . . ?
N2_11 C2_11 C3_11 118.4(19) . . ?
C1_11 C2_11 C3_11 123.5(19) . . ?
N2_11 C2_11 Li1_15 43.9(19) . 1_655 ?
C1_11 C2_11 Li1_15 74.2(17) . 1_655 ?
C3_11 C2_11 Li1_15 162.2(17) . 1_655 ?
C4_11 C3_11 C2_11 132.8(14) . . ?
C4_11 C3_11 H3_11 113.6 . . ?
C2_11 C3_11 H3_11 113.6 . . ?
C3_11 C4_11 C5_11 131.4(11) . . ?
C3_11 C4_11 H4_11 114.3 . . ?
C5_11 C4_11 H4_11 114.3 . . ?
C6_11 C5_11 C4_11 126.6(8) . . ?
C6_11 C5_11 S1_12 124.0(10) . . ?
C4_11 C5_11 S1_12 109.3(9) . . ?
C5_11 C6_11 C7_11 130.3(11) . . ?
C5_11 C6_11 H6_11 114.8 . . ?
C7_11 C6_11 H6_11 114.8 . . ?
C6_11 C7_11 C1_11 131.1(12) . . ?
C6_11 C7_11 H7_11 114.4 . . ?
C1_11 C7_11 H7_11 114.4 . . ?
N1_11 C8_11 C9_11 119(3) . . ?
N1_11 C8_11 C10_11 96(2) . . ?
C9_11 C8_11 C10_11 144(3) . . ?
N1_11 C8_11 H8_11 91.9 . . ?
C9_11 C8_11 H8_11 91.9 . . ?
C10_11 C8_11 H8_11 91.9 . . ?
C8_11 C9_11 H9A_11 109.5 . . ?
C8_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C8_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C8_11 C10_11 H10A_11 109.5 . . ?
C8_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C8_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
N2_11 C11_11 C12_11 110(2) . . ?
N2_11 C11_11 C13_11 106.9(19) . . ?
C12_11 C11_11 C13_11 113.8(15) . . ?
N2_11 C11_11 H11_11 108.8 . . ?
C12_11 C11_11 H11_11 108.8 . . ?
C13_11 C11_11 H11_11 108.8 . . ?
C11_11 C12_11 H12A_11 109.5 . . ?
C11_11 C12_11 H12B_11 109.5 . . ?
H12A_11 C12_11 H12B_11 109.5 . . ?
C11_11 C12_11 H12C_11 109.5 . . ?
H12A_11 C12_11 H12C_11 109.5 . . ?
H12B_11 C12_11 H12C_11 109.5 . . ?
C11_11 C13_11 H13A_11 109.5 . . ?
C11_11 C13_11 H13B_11 109.5 . . ?
H13A_11 C13_11 H13B_11 109.5 . . ?
C11_11 C13_11 H13C_11 109.5 . . ?
H13A_11 C13_11 H13C_11 109.5 . . ?
H13B_11 C13_11 H13C_11 109.5 . . ?
S1_2 O1_2 Li1_5 136.4(3) . . ?
O1_2 S1_2 C5_1 109.16(12) . . ?
O1_2 S1_2 C14_3 104.58(13) . . ?
C5_1 S1_2 C14_3 99.7(2) . . ?
S1_12 O1_12 Li1_15 115.3(17) . . ?
O1_12 S1_12 C5_11 107.9(6) . . ?
O1_12 S1_12 C14_13 105.6(8) . . ?
C5_11 S1_12 C14_13 101.2(10) . . ?
O1_12 S1_12 Li1_15 37.0(11) . . ?
C5_11 S1_12 Li1_15 134.6(10) . . ?
C14_13 S1_12 Li1_15 114.1(13) . . ?
C19_3 C14_3 C15_3 120.9(3) . . ?
C19_3 C14_3 S1_2 120.2(2) . . ?
C15_3 C14_3 S1_2 118.8(2) . . ?
C14_3 C15_3 C16_3 119.6(3) . . ?
C14_3 C15_3 H15_3 120.2 . . ?
C16_3 C15_3 H15_3 120.2 . . ?
C17_3 C16_3 C15_3 119.9(3) . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C18_3 120.1(2) . . ?
C16_3 C17_3 H17_3 119.9 . . ?
C18_3 C17_3 H17_3 119.9 . . ?
C17_3 C18_3 C19_3 120.6(2) . . ?
C17_3 C18_3 H18_3 119.7 . . ?
C19_3 C18_3 H18_3 119.7 . . ?
C14_3 C19_3 C18_3 118.9(3) . . ?
C14_3 C19_3 H19_3 120.6 . . ?
C18_3 C19_3 H19_3 120.6 . . ?
C15_13 C14_13 C19_13 120.9(16) . . ?
C15_13 C14_13 S1_12 125.2(11) . . ?
C19_13 C14_13 S1_12 113.2(11) . . ?
C14_13 C15_13 C16_13 118.9(15) . . ?
C14_13 C15_13 H15_13 120.6 . . ?
C16_13 C15_13 H15_13 120.6 . . ?
C17_13 C16_13 C15_13 118.3(12) . . ?
C17_13 C16_13 H16_13 120.8 . . ?
C15_13 C16_13 H16_13 120.8 . . ?
C18_13 C17_13 C16_13 124.5(12) . . ?
C18_13 C17_13 H17_13 117.8 . . ?
C16_13 C17_13 H17_13 117.8 . . ?
C17_13 C18_13 C19_13 115.5(12) . . ?
C17_13 C18_13 H18_13 122.2 . . ?
C19_13 C18_13 H18_13 122.2 . . ?
C18_13 C19_13 C14_13 121.8(13) . . ?
C18_13 C19_13 H19_13 119.1 . . ?
C14_13 C19_13 H19_13 119.1 . . ?
C20_4 N3_4 C24_4 116.6(6) . . ?
C20_4 N3_4 Li1_5 122.9(5) . . ?
C24_4 N3_4 Li1_5 119.6(6) . . ?
N3_4 C20_4 C21_4 123.2(5) . . ?
N3_4 C20_4 H20_4 118.4 . . ?
C21_4 C20_4 H20_4 118.4 . . ?
C22_4 C21_4 C20_4 119.9(5) . . ?
C22_4 C21_4 H21_4 120.1 . . ?
C20_4 C21_4 H21_4 120.1 . . ?
C21_4 C22_4 C23_4 118.9(4) . . ?
C21_4 C22_4 H22_4 120.5 . . ?
C23_4 C22_4 H22_4 120.5 . . ?
C24_4 C23_4 C22_4 119.1(6) . . ?
C24_4 C23_4 H23_4 120.4 . . ?
C22_4 C23_4 H23_4 120.4 . . ?
N3_4 C24_4 C23_4 122.3(8) . . ?
N3_4 C24_4 H24_4 118.9 . . ?
C23_4 C24_4 H24_4 118.9 . . ?
C24_14 N3_14 C20_14 117(3) . . ?
C24_14 N3_14 Li1_15 120(3) . . ?
C20_14 N3_14 Li1_15 122(2) . . ?
C21_14 C20_14 N3_14 125(3) . . ?
C21_14 C20_14 H20_14 117.7 . . ?
N3_14 C20_14 H20_14 117.7 . . ?
C20_14 C21_14 C22_14 113(2) . . ?
C20_14 C21_14 H21_14 123.6 . . ?
C22_14 C21_14 H21_14 123.6 . . ?
C23_14 C22_14 C21_14 117(2) . . ?
C23_14 C22_14 H22_14 121.6 . . ?
C21_14 C22_14 H22_14 121.6 . . ?
C22_14 C23_14 C24_14 117(3) . . ?
C22_14 C23_14 H23_14 121.4 . . ?
C24_14 C23_14 H23_14 121.4 . . ?
N3_14 C24_14 C23_14 130(4) . . ?
N3_14 C24_14 H24_14 115.2 . . ?
C23_14 C24_14 H24_14 115.2 . . ?
O1_2 Li1_5 N1_1 131.1(4) . 1_455 ?
O1_2 Li1_5 N2_1 122.0(5) . 1_455 ?
N1_1 Li1_5 N2_1 76.7(3) 1_455 1_455 ?
O1_2 Li1_5 N3_4 100.6(3) . . ?
N1_1 Li1_5 N3_4 110.8(5) 1_455 . ?
N2_1 Li1_5 N3_4 115.5(4) 1_455 . ?
O1_12 Li1_15 N3_14 100.8(16) . . ?
N2_11 Li1_15 N3_14 107.8(18) 1_455 . ?
N1_11 Li1_15 N3_14 97(2) 1_455 . ?
O1_12 Li1_15 S1_12 27.7(7) . . ?
N2_11 Li1_15 S1_12 112(2) 1_455 . ?
N1_11 Li1_15 S1_12 142(2) 1_455 . ?
N3_14 Li1_15 S1_12 102.6(14) . . ?
C1_11 Li1_15 S1_12 147.2(16) 1_455 . ?
C2_11 Li1_15 S1_12 132(2) 1_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8_1 N1_1 C1_1 C7_1 -3.7(9) . . . . ?
Li1_5 N1_1 C1_1 C7_1 174.5(3) 1_655 . . . ?
C8_1 N1_1 C1_1 C2_1 178.8(5) . . . . ?
Li1_5 N1_1 C1_1 C2_1 -2.9(8) 1_655 . . . ?
C11_1 N2_1 C2_1 C3_1 -3.6(8) . . . . ?
Li1_5 N2_1 C2_1 C3_1 168.7(4) 1_655 . . . ?
C11_1 N2_1 C2_1 C1_1 178.5(5) . . . . ?
Li1_5 N2_1 C2_1 C1_1 -9.2(6) 1_655 . . . ?
N1_1 C1_1 C2_1 N2_1 7.8(7) . . . . ?
C7_1 C1_1 C2_1 N2_1 -169.7(5) . . . . ?
N1_1 C1_1 C2_1 C3_1 -170.1(6) . . . . ?
C7_1 C1_1 C2_1 C3_1 12.5(6) . . . . ?
N2_1 C2_1 C3_1 C4_1 175.1(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -7.3(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.6(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 2.5(4) . . . . ?
C3_1 C4_1 C5_1 S1_2 -177.2(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 2.5(4) . . . . ?
S1_2 C5_1 C6_1 C7_1 -177.8(2) . . . . ?
C5_1 C6_1 C7_1 C1_1 -0.8(5) . . . . ?
N1_1 C1_1 C7_1 C6_1 174.7(6) . . . . ?
C2_1 C1_1 C7_1 C6_1 -8.2(5) . . . . ?
C1_1 N1_1 C8_1 C9_1 -83.9(8) . . . . ?
Li1_5 N1_1 C8_1 C9_1 97.9(7) 1_655 . . . ?
C1_1 N1_1 C8_1 C10_1 161.8(6) . . . . ?
Li1_5 N1_1 C8_1 C10_1 -16.4(7) 1_655 . . . ?
C2_1 N2_1 C11_1 C12_1 163.6(5) . . . . ?
Li1_5 N2_1 C11_1 C12_1 -8.2(6) 1_655 . . . ?
C2_1 N2_1 C11_1 C13_1 -75.9(6) . . . . ?
Li1_5 N2_1 C11_1 C13_1 112.3(5) 1_655 . . . ?
C8_11 N1_11 C1_11 C2_11 165(4) . . . . ?
Li1_15 N1_11 C1_11 C2_11 -11(3) 1_655 . . . ?
C8_11 N1_11 C1_11 C7_11 -10(6) . . . . ?
Li1_15 N1_11 C1_11 C7_11 175.0(15) 1_655 . . . ?
C8_11 N1_11 C1_11 Li1_15 175(6) . . . 1_655 ?
C11_11 N2_11 C2_11 C1_11 -178(3) . . . . ?
Li1_15 N2_11 C2_11 C1_11 -3(3) 1_655 . . . ?
C11_11 N2_11 C2_11 C3_11 3(4) . . . . ?
Li1_15 N2_11 C2_11 C3_11 178(2) 1_655 . . . ?
C11_11 N2_11 C2_11 Li1_15 -175(5) . . . 1_655 ?
C7_11 C1_11 C2_11 N2_11 -176(2) . . . . ?
N1_11 C1_11 C2_11 N2_11 10(4) . . . . ?
Li1_15 C1_11 C2_11 N2_11 2(2) 1_655 . . . ?
C7_11 C1_11 C2_11 C3_11 3(3) . . . . ?
N1_11 C1_11 C2_11 C3_11 -171(2) . . . . ?
Li1_15 C1_11 C2_11 C3_11 -179(2) 1_655 . . . ?
C7_11 C1_11 C2_11 Li1_15 -178.1(18) . . . 1_655 ?
N1_11 C1_11 C2_11 Li1_15 8(2) . . . 1_655 ?
N2_11 C2_11 C3_11 C4_11 176(2) . . . . ?
C1_11 C2_11 C3_11 C4_11 -3(3) . . . . ?
Li1_15 C2_11 C3_11 C4_11 -179(5) 1_655 . . . ?
C2_11 C3_11 C4_11 C5_11 -2(3) . . . . ?
C3_11 C4_11 C5_11 C6_11 2(2) . . . . ?
C3_11 C4_11 C5_11 S1_12 -175.8(12) . . . . ?
C4_11 C5_11 C6_11 C7_11 3(2) . . . . ?
S1_12 C5_11 C6_11 C7_11 -179.5(10) . . . . ?
C5_11 C6_11 C7_11 C1_11 -6(2) . . . . ?
C2_11 C1_11 C7_11 C6_11 2(3) . . . . ?
N1_11 C1_11 C7_11 C6_11 176.1(19) . . . . ?
Li1_15 C1_11 C7_11 C6_11 -173(3) 1_655 . . . ?
C1_11 N1_11 C8_11 C9_11 -58(6) . . . . ?
Li1_15 N1_11 C8_11 C9_11 116(3) 1_655 . . . ?
C1_11 N1_11 C8_11 C10_11 116(4) . . . . ?
Li1_15 N1_11 C8_11 C10_11 -69(3) 1_655 . . . ?
C2_11 N2_11 C11_11 C12_11 156(3) . . . . ?
Li1_15 N2_11 C11_11 C12_11 -18(3) 1_655 . . . ?
C2_11 N2_11 C11_11 C13_11 -80(4) . . . . ?
Li1_15 N2_11 C11_11 C13_11 106(3) 1_655 . . . ?
Li1_5 O1_2 S1_2 C5_1 -148.8(4) . . . . ?
Li1_5 O1_2 S1_2 C14_3 105.2(4) . . . . ?
C4_1 C5_1 S1_2 O1_2 -49.9(2) . . . . ?
C6_1 C5_1 S1_2 O1_2 130.39(19) . . . . ?
C4_1 C5_1 S1_2 C14_3 59.4(2) . . . . ?
C6_1 C5_1 S1_2 C14_3 -120.36(19) . . . . ?
Li1_15 O1_12 S1_12 C5_11 142.8(14) . . . . ?
Li1_15 O1_12 S1_12 C14_13 -109.6(15) . . . . ?
C6_11 C5_11 S1_12 O1_12 27.3(11) . . . . ?
C4_11 C5_11 S1_12 O1_12 -154.8(8) . . . . ?
C6_11 C5_11 S1_12 C14_13 -83.4(11) . . . . ?
C4_11 C5_11 S1_12 C14_13 94.5(10) . . . . ?
C6_11 C5_11 S1_12 Li1_15 58.0(18) . . . . ?
C4_11 C5_11 S1_12 Li1_15 -124.1(15) . . . . ?
O1_2 S1_2 C14_3 C19_3 8.2(4) . . . . ?
C5_1 S1_2 C14_3 C19_3 -104.7(4) . . . . ?
O1_2 S1_2 C14_3 C15_3 -168.6(4) . . . . ?
C5_1 S1_2 C14_3 C15_3 78.5(4) . . . . ?
C19_3 C14_3 C15_3 C16_3 0.2(7) . . . . ?
S1_2 C14_3 C15_3 C16_3 177.0(3) . . . . ?
C14_3 C15_3 C16_3 C17_3 0.3(5) . . . . ?
C15_3 C16_3 C17_3 C18_3 0.3(5) . . . . ?
C16_3 C17_3 C18_3 C19_3 -1.4(4) . . . . ?
C15_3 C14_3 C19_3 C18_3 -1.2(6) . . . . ?
S1_2 C14_3 C19_3 C18_3 -178.0(3) . . . . ?
C17_3 C18_3 C19_3 C14_3 1.8(5) . . . . ?
O1_12 S1_12 C14_13 C15_13 -55(3) . . . . ?
C5_11 S1_12 C14_13 C15_13 58(3) . . . . ?
Li1_15 S1_12 C14_13 C15_13 -93(3) . . . . ?
O1_12 S1_12 C14_13 C19_13 135.2(17) . . . . ?
C5_11 S1_12 C14_13 C19_13 -112.4(18) . . . . ?
Li1_15 S1_12 C14_13 C19_13 97(2) . . . . ?
C19_13 C14_13 C15_13 C16_13 -3(3) . . . . ?
S1_12 C14_13 C15_13 C16_13 -172.5(16) . . . . ?
C14_13 C15_13 C16_13 C17_13 -1(2) . . . . ?
C15_13 C16_13 C17_13 C18_13 3(2) . . . . ?
C16_13 C17_13 C18_13 C19_13 -1(2) . . . . ?
C17_13 C18_13 C19_13 C14_13 -3(2) . . . . ?
C15_13 C14_13 C19_13 C18_13 5(3) . . . . ?
S1_12 C14_13 C19_13 C18_13 175.7(13) . . . . ?
C24_4 N3_4 C20_4 C21_4 -0.2(7) . . . . ?
Li1_5 N3_4 C20_4 C21_4 -169.0(5) . . . . ?
N3_4 C20_4 C21_4 C22_4 1.1(7) . . . . ?
C20_4 C21_4 C22_4 C23_4 -2.0(7) . . . . ?
C21_4 C22_4 C23_4 C24_4 2.2(8) . . . . ?
C20_4 N3_4 C24_4 C23_4 0.5(10) . . . . ?
Li1_5 N3_4 C24_4 C23_4 169.6(7) . . . . ?
C22_4 C23_4 C24_4 N3_4 -1.5(11) . . . . ?
C24_14 N3_14 C20_14 C21_14 5(4) . . . . ?
Li1_15 N3_14 C20_14 C21_14 176(2) . . . . ?
N3_14 C20_14 C21_14 C22_14 4(3) . . . . ?
C20_14 C21_14 C22_14 C23_14 -5(3) . . . . ?
C21_14 C22_14 C23_14 C24_14 -4(4) . . . . ?
C20_14 N3_14 C24_14 C23_14 -17(6) . . . . ?
Li1_15 N3_14 C24_14 C23_14 172(4) . . . . ?
C22_14 C23_14 C24_14 N3_14 16(6) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.040


_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_2_K
_database_code_depnum_ccdc_archive 'CCDC 2144903'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;University of Marburg
Germany
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 K N2 O1 S, 4(C4 H8 O)'
_chemical_formula_sum            'C35 H55 K N2 O5 S'
_chemical_formula_weight         654.97

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   17.397(11)
_cell_length_b                   11.350(7)
_cell_length_c                   18.379(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.661(8)
_cell_angle_gamma                90
_cell_volume                     3625(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.05


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    0.245
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.1020
-1.00 1.00 0.00 0.1110
1.00 1.00 -1.00 0.0980
-1.00 -1.00 1.00 0.1040
1.00 0.00 -1.00 0.0900
-1.00 0.00 1.00 0.0810
-1.00 1.00 1.00 0.1200
0.00 1.00 0.00 0.1180
0.00 -1.00 0.00 0.1270
-1.00 -1.00 -1.00 0.1000
-1.00 0.00 -1.00 0.0860
-1.00 0.00 0.00 0.0830
1.00 0.00 0.00 0.0890
0.00 0.00 1.00 0.0470

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            42417
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_full        25.061
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6414
_reflns_number_gt                4757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. A lattice bound THF molecule was 
disordered. The atomic displacement parameters of C and O atoms of residues
2 abd 21 were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.003 for both parameters s1 and s2 were used).
The displacement parameters of all O and C atoms of the residues 2 and 21  
were restrained to the same value with similarity restraint SIMU.
The distances between O and C atoms in residues 2 and 21 were restrained 
during refinement to the same value.
The 1-2 and 1-3 distances in residues 2 and 21 were restrained to the same 
values with SAME.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+5.3368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     447
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1_1 K 0.26252(4) -0.04277(5) 0.33419(3) 0.03218(18) Uani 1 1 d . . . . .
N1_1 N 0.27250(14) 0.1329(2) 0.44173(12) 0.0284(5) Uani 1 1 d . . . . .
N2_1 N 0.24284(14) 0.1995(2) 0.29887(12) 0.0306(6) Uani 1 1 d . . . . .
C1_1 C 0.25816(17) 0.2416(3) 0.42552(15) 0.0285(6) Uani 1 1 d . . . . .
C2_1 C 0.26719(16) 0.2765(2) 0.34663(15) 0.0279(6) Uani 1 1 d . . . . .
C3_1 C 0.30694(18) 0.3859(3) 0.33108(16) 0.0325(7) Uani 1 1 d . . . . .
H3_1 H 0.334038 0.385128 0.287379 0.039 Uiso 1 1 calc R U . . .
C4_1 C 0.31176(18) 0.4896(3) 0.36890(16) 0.0320(7) Uani 1 1 d . . . . .
H4_1 H 0.343996 0.547821 0.349132 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.27607(17) 0.5223(2) 0.43252(16) 0.0311(7) Uani 1 1 d . . . . .
C6_1 C 0.23491(17) 0.4481(3) 0.47744(16) 0.0319(7) Uani 1 1 d . . . . .
H6_1 H 0.208408 0.486338 0.514829 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.22752(17) 0.3281(3) 0.47501(15) 0.0302(7) Uani 1 1 d . . . . .
H7_1 H 0.197285 0.295740 0.511834 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.26692(18) 0.0948(3) 0.51785(15) 0.0316(7) Uani 1 1 d . . . . .
H8_1 H 0.276680 0.164043 0.550653 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.1867(2) 0.0470(3) 0.52966(18) 0.0448(8) Uani 1 1 d . . . . .
H9A_1 H 0.182656 0.025699 0.581009 0.067 Uiso 1 1 calc R U . . .
H9B_1 H 0.177575 -0.022930 0.499195 0.067 Uiso 1 1 calc R U . . .
H9C_1 H 0.148362 0.107404 0.516378 0.067 Uiso 1 1 calc R U . . .
C10_1 C 0.3280(2) 0.0017(3) 0.53473(17) 0.0399(8) Uani 1 1 d . . . . .
H10A_1 H 0.325389 -0.023427 0.585563 0.060 Uiso 1 1 calc R U . . .
H10B_1 H 0.379047 0.034782 0.526965 0.060 Uiso 1 1 calc R U . . .
H10C_1 H 0.319073 -0.066229 0.502535 0.060 Uiso 1 1 calc R U . . .
C11_1 C 0.24366(18) 0.2289(3) 0.22079(15) 0.0338(7) Uani 1 1 d . . . . .
H11_1 H 0.246549 0.316308 0.214723 0.041 Uiso 1 1 calc R U . . .
C12_1 C 0.1689(2) 0.1833(3) 0.18490(17) 0.0460(9) Uani 1 1 d . . . . .
H12A_1 H 0.165773 0.206913 0.133554 0.069 Uiso 1 1 calc R U . . .
H12B_1 H 0.125237 0.216461 0.209734 0.069 Uiso 1 1 calc R U . . .
H12C_1 H 0.167666 0.097155 0.188269 0.069 Uiso 1 1 calc R U . . .
C13_1 C 0.3136(2) 0.1713(3) 0.18811(17) 0.0438(8) Uani 1 1 d . . . . .
H13A_1 H 0.312192 0.185570 0.135473 0.066 Uiso 1 1 calc R U . . .
H13B_1 H 0.312664 0.086270 0.197312 0.066 Uiso 1 1 calc R U . . .
H13C_1 H 0.360785 0.205126 0.210581 0.066 Uiso 1 1 calc R U . . .
O1_1 O 0.27146(13) 0.75162(19) 0.40082(12) 0.0426(6) Uani 1 1 d . . . . .
S1_1 S 0.28569(5) 0.66866(6) 0.46328(4) 0.0353(2) Uani 1 1 d . . . . .
C14_1 C 0.38808(18) 0.6737(2) 0.48178(16) 0.0331(7) Uani 1 1 d . . . . .
C15_1 C 0.4187(2) 0.6156(3) 0.54363(17) 0.0392(8) Uani 1 1 d . . . . .
H15_1 H 0.385746 0.575867 0.575367 0.047 Uiso 1 1 calc R U . . .
C16_1 C 0.4973(2) 0.6165(3) 0.55811(19) 0.0446(8) Uani 1 1 d . . . . .
H16_1 H 0.518549 0.576668 0.599832 0.054 Uiso 1 1 calc R U . . .
C17_1 C 0.5451(2) 0.6747(3) 0.5126(2) 0.0454(9) Uani 1 1 d . . . . .
H17_1 H 0.599192 0.673885 0.522545 0.055 Uiso 1 1 calc R U . . .
C18_1 C 0.5142(2) 0.7347(3) 0.4520(2) 0.0458(9) Uani 1 1 d . . . . .
H18_1 H 0.547199 0.775476 0.420883 0.055 Uiso 1 1 calc R U . . .
C19_1 C 0.43533(19) 0.7350(3) 0.43697(18) 0.0392(8) Uani 1 1 d . . . . .
H19_1 H 0.414057 0.777158 0.396156 0.047 Uiso 1 1 calc R U . . .
O1_2 O 0.0275(2) 0.5338(3) 0.3302(2) 0.0696(16) Uani 0.764(9) 1 d D . P A 1
C1_2 C 0.0090(4) 0.5099(5) 0.4028(4) 0.066(2) Uani 0.764(9) 1 d D . P A 1
H1A_2 H -0.045068 0.531916 0.410452 0.079 Uiso 0.764(9) 1 calc R U P A 1
H1AB_2 H 0.042826 0.555877 0.437051 0.079 Uiso 0.764(9) 1 calc R U P A 1
C2_2 C 0.0207(3) 0.3780(4) 0.4159(3) 0.0533(16) Uani 0.764(9) 1 d D . P A 1
H2A_2 H 0.055674 0.363749 0.459028 0.064 Uiso 0.764(9) 1 calc R U P A 1
H2AB_2 H -0.028949 0.338096 0.423079 0.064 Uiso 0.764(9) 1 calc R U P A 1
C3_2 C 0.0563(4) 0.3353(4) 0.3469(3) 0.0474(18) Uani 0.764(9) 1 d D . P A 1
H3A_2 H 0.017575 0.296851 0.313606 0.057 Uiso 0.764(9) 1 calc R U P A 1
H3AB_2 H 0.099143 0.279772 0.357897 0.057 Uiso 0.764(9) 1 calc R U P A 1
C4_2 C 0.0853(4) 0.4504(5) 0.3146(3) 0.0551(17) Uani 0.764(9) 1 d D . P A 1
H4A_2 H 0.135542 0.473328 0.337889 0.066 Uiso 0.764(9) 1 calc R U P A 1
H4AB_2 H 0.090739 0.442961 0.261469 0.066 Uiso 0.764(9) 1 calc R U P A 1
O1_21 O -0.0202(8) 0.4299(15) 0.4199(7) 0.079(4) Uani 0.236(9) 1 d D U P A 2
C1_21 C 0.0213(15) 0.3258(13) 0.4061(13) 0.078(5) Uani 0.236(9) 1 d D U P A 2
H1A_21 H -0.013691 0.257005 0.402414 0.093 Uiso 0.236(9) 1 calc R U P A 2
H1AB_21 H 0.060928 0.311120 0.445416 0.093 Uiso 0.236(9) 1 calc R U P A 2
C2_21 C 0.0586(19) 0.3474(19) 0.3338(15) 0.077(5) Uani 0.236(9) 1 d D U P A 2
H2A_21 H 0.107459 0.303258 0.331164 0.093 Uiso 0.236(9) 1 calc R U P A 2
H2AB_21 H 0.023681 0.324657 0.292072 0.093 Uiso 0.236(9) 1 calc R U P A 2
C3_21 C 0.0727(17) 0.479(2) 0.3349(15) 0.077(5) Uani 0.236(9) 1 d D U P A 2
H3A_21 H 0.054055 0.516055 0.288504 0.093 Uiso 0.236(9) 1 calc R U P A 2
H3AB_21 H 0.128207 0.496920 0.343058 0.093 Uiso 0.236(9) 1 calc R U P A 2
C4_21 C 0.0271(15) 0.5235(14) 0.3981(16) 0.079(5) Uani 0.236(9) 1 d D U P A 2
H4A_21 H 0.062472 0.547936 0.439118 0.094 Uiso 0.236(9) 1 calc R U P A 2
H4AB_21 H -0.004796 0.592075 0.382725 0.094 Uiso 0.236(9) 1 calc R U P A 2
C21_3 C 0.5290(3) 0.0479(4) 0.2687(3) 0.0726(13) Uani 1 1 d . . . . .
H21A_3 H 0.529179 0.089017 0.221225 0.087 Uiso 1 1 calc R U . . .
H21B_3 H 0.581577 0.018475 0.281129 0.087 Uiso 1 1 calc R U . . .
C20_3 C 0.4723(2) -0.0520(4) 0.2657(2) 0.0572(10) Uani 1 1 d . . . . .
H20A_3 H 0.446096 -0.056501 0.216815 0.069 Uiso 1 1 calc R U . . .
H20B_3 H 0.498986 -0.127687 0.275804 0.069 Uiso 1 1 calc R U . . .
O2_3 O 0.41758(13) -0.02988(19) 0.31956(12) 0.0411(5) Uani 1 1 d . . . . .
C22_3 C 0.5024(2) 0.1297(3) 0.3275(2) 0.0514(9) Uani 1 1 d . . . . .
H22A_3 H 0.546503 0.160160 0.357790 0.062 Uiso 1 1 calc R U . . .
H22B_3 H 0.472976 0.197029 0.306100 0.062 Uiso 1 1 calc R U . . .
C23_3 C 0.45210(19) 0.0524(3) 0.37100(18) 0.0413(8) Uani 1 1 d . . . . .
H23A_3 H 0.482974 0.010491 0.409484 0.050 Uiso 1 1 calc R U . . .
H23B_3 H 0.412081 0.099607 0.394158 0.050 Uiso 1 1 calc R U . . .
O3_4 O 0.25431(14) -0.1460(2) 0.19812(13) 0.0460(6) Uani 1 1 d . . . . .
C25_4 C 0.1609(2) -0.2931(3) 0.1696(2) 0.0596(11) Uani 1 1 d . . . . .
H25A_4 H 0.157834 -0.329677 0.120650 0.071 Uiso 1 1 calc R U . . .
H25B_4 H 0.111574 -0.306134 0.193153 0.071 Uiso 1 1 calc R U . . .
C24_4 C 0.1786(2) -0.1630(3) 0.16451(19) 0.0464(9) Uani 1 1 d . . . . .
H24A_4 H 0.177459 -0.137668 0.112930 0.056 Uiso 1 1 calc R U . . .
H24B_4 H 0.140110 -0.116436 0.190246 0.056 Uiso 1 1 calc R U . . .
C26_4 C 0.2274(2) -0.3438(3) 0.21551(19) 0.0457(8) Uani 1 1 d . . . . .
H26A_4 H 0.215394 -0.346896 0.267610 0.055 Uiso 1 1 calc R U . . .
H26B_4 H 0.240882 -0.423824 0.198920 0.055 Uiso 1 1 calc R U . . .
C27_4 C 0.2907(2) -0.2576(3) 0.2028(2) 0.0486(9) Uani 1 1 d . . . . .
H27A_4 H 0.329877 -0.259392 0.243597 0.058 Uiso 1 1 calc R U . . .
H27B_4 H 0.316023 -0.276134 0.156995 0.058 Uiso 1 1 calc R U . . .
O4_5 O 0.11107(15) -0.0882(2) 0.32996(15) 0.0565(7) Uani 1 1 d . . . . .
C29_5 C 0.0014(2) -0.0288(4) 0.3912(2) 0.0601(11) Uani 1 1 d . . . . .
H29A_5 H -0.048815 -0.031588 0.363604 0.072 Uiso 1 1 calc R U . . .
H29B_5 H -0.002925 0.024473 0.433449 0.072 Uiso 1 1 calc R U . . .
C28_5 C 0.0642(2) 0.0118(3) 0.3431(2) 0.0477(9) Uani 1 1 d . . . . .
H28A_5 H 0.041739 0.043312 0.296653 0.057 Uiso 1 1 calc R U . . .
H28B_5 H 0.095241 0.074600 0.367696 0.057 Uiso 1 1 calc R U . . .
C30_5 C 0.0261(2) -0.1506(4) 0.4158(2) 0.0568(10) Uani 1 1 d . . . . .
H30A_5 H 0.056215 -0.147642 0.462738 0.068 Uiso 1 1 calc R U . . .
H30B_5 H -0.018969 -0.202819 0.420866 0.068 Uiso 1 1 calc R U . . .
C31_5 C 0.0748(2) -0.1916(3) 0.3553(2) 0.0551(10) Uani 1 1 d . . . . .
H31A_5 H 0.113545 -0.249534 0.373647 0.066 Uiso 1 1 calc R U . . .
H31B_5 H 0.042512 -0.228475 0.315813 0.066 Uiso 1 1 calc R U . . .


_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
K1_1 O1_1 2.637(3) 1_545 ?
K1_1 O4_5 2.682(3) . ?
K1_1 O2_3 2.727(3) . ?
K1_1 O3_4 2.759(3) . ?
K1_1 N1_1 2.807(3) . ?
K1_1 N2_1 2.843(3) . ?
K1_1 C27_4 3.483(4) . ?
K1_1 C23_3 3.507(4) . ?
K1_1 C28_5 3.516(4) . ?
N1_1 C1_1 1.291(4) . ?
N1_1 C8_1 1.472(4) . ?
N2_1 C2_1 1.295(4) . ?
N2_1 C11_1 1.474(4) . ?
C1_1 C7_1 1.456(4) . ?
C1_1 C2_1 1.518(4) . ?
C2_1 C3_1 1.456(4) . ?
C3_1 C4_1 1.367(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.399(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.400(4) . ?
C5_1 S1_1 1.760(3) . ?
C6_1 C7_1 1.369(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C10_1 1.521(4) . ?
C8_1 C9_1 1.522(5) . ?
C8_1 H8_1 1.0000 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 C12_1 1.521(5) . ?
C11_1 C13_1 1.528(5) . ?
C11_1 H11_1 1.0000 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
O1_1 S1_1 1.496(2) . ?
S1_1 C14_1 1.799(3) . ?
C14_1 C19_1 1.379(4) . ?
C14_1 C15_1 1.398(4) . ?
C15_1 C16_1 1.382(5) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.375(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.392(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.387(5) . ?
C18_1 H18_1 0.9500 . ?
C19_1 H19_1 0.9500 . ?
O1_2 C1_2 1.412(6) . ?
O1_2 C4_2 1.420(6) . ?
C1_2 C2_2 1.528(5) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.516(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.529(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
O1_21 C4_21 1.413(7) . ?
O1_21 C1_21 1.415(7) . ?
C1_21 C2_21 1.525(5) . ?
C1_21 H1A_21 0.9900 . ?
C1_21 H1AB_21 0.9900 . ?
C2_21 C3_21 1.517(6) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2AB_21 0.9900 . ?
C3_21 C4_21 1.522(5) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3AB_21 0.9900 . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4AB_21 0.9900 . ?
C21_3 C20_3 1.502(6) . ?
C21_3 C22_3 1.514(5) . ?
C21_3 H21A_3 0.9900 . ?
C21_3 H21B_3 0.9900 . ?
C20_3 O2_3 1.426(4) . ?
C20_3 H20A_3 0.9900 . ?
C20_3 H20B_3 0.9900 . ?
O2_3 C23_3 1.440(4) . ?
C22_3 C23_3 1.497(5) . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C23_3 H23A_3 0.9900 . ?
C23_3 H23B_3 0.9900 . ?
O3_4 C27_4 1.418(4) . ?
O3_4 C24_4 1.442(4) . ?
C25_4 C24_4 1.512(5) . ?
C25_4 C26_4 1.513(5) . ?
C25_4 H25A_4 0.9900 . ?
C25_4 H25B_4 0.9900 . ?
C24_4 H24A_4 0.9900 . ?
C24_4 H24B_4 0.9900 . ?
C26_4 C27_4 1.500(5) . ?
C26_4 H26A_4 0.9900 . ?
C26_4 H26B_4 0.9900 . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
O4_5 C31_5 1.421(4) . ?
O4_5 C28_5 1.425(4) . ?
C29_5 C28_5 1.509(5) . ?
C29_5 C30_5 1.510(6) . ?
C29_5 H29A_5 0.9900 . ?
C29_5 H29B_5 0.9900 . ?
C28_5 H28A_5 0.9900 . ?
C28_5 H28B_5 0.9900 . ?
C30_5 C31_5 1.501(5) . ?
C30_5 H30A_5 0.9900 . ?
C30_5 H30B_5 0.9900 . ?
C31_5 H31A_5 0.9900 . ?
C31_5 H31B_5 0.9900 . ?

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
O1_1 K1_1 O4_5 83.10(8) 1_545 . ?
O1_1 K1_1 O2_3 93.21(7) 1_545 . ?
O4_5 K1_1 O2_3 169.17(8) . . ?
O1_1 K1_1 O3_4 92.56(8) 1_545 . ?
O4_5 K1_1 O3_4 83.26(8) . . ?
O2_3 K1_1 O3_4 86.75(7) . . ?
O1_1 K1_1 N1_1 107.54(8) 1_545 . ?
O4_5 K1_1 N1_1 100.70(8) . . ?
O2_3 K1_1 N1_1 90.12(7) . . ?
O3_4 K1_1 N1_1 159.81(7) . . ?
O1_1 K1_1 N2_1 165.05(7) 1_545 . ?
O4_5 K1_1 N2_1 94.12(8) . . ?
O2_3 K1_1 N2_1 91.99(7) . . ?
O3_4 K1_1 N2_1 101.72(8) . . ?
N1_1 K1_1 N2_1 58.43(8) . . ?
O1_1 K1_1 C27_4 72.25(9) 1_545 . ?
O4_5 K1_1 C27_4 90.86(9) . . ?
O2_3 K1_1 C27_4 78.31(8) . . ?
O3_4 K1_1 C27_4 22.68(8) . . ?
N1_1 K1_1 C27_4 168.36(8) . . ?
N2_1 K1_1 C27_4 122.57(9) . . ?
O1_1 K1_1 C23_3 98.53(8) 1_545 . ?
O4_5 K1_1 C23_3 168.14(8) . . ?
O2_3 K1_1 C23_3 22.59(7) . . ?
O3_4 K1_1 C23_3 108.32(8) . . ?
N1_1 K1_1 C23_3 67.57(8) . . ?
N2_1 K1_1 C23_3 81.27(8) . . ?
C27_4 K1_1 C23_3 100.84(9) . . ?
O1_1 K1_1 C28_5 99.85(8) 1_545 . ?
O4_5 K1_1 C28_5 21.68(8) . . ?
O2_3 K1_1 C28_5 166.46(8) . . ?
O3_4 K1_1 C28_5 96.18(8) . . ?
N1_1 K1_1 C28_5 82.57(8) . . ?
N2_1 K1_1 C28_5 74.47(8) . . ?
C27_4 K1_1 C28_5 109.02(9) . . ?
C23_3 K1_1 C28_5 148.51(9) . . ?
C1_1 N1_1 C8_1 118.7(2) . . ?
C1_1 N1_1 K1_1 120.76(18) . . ?
C8_1 N1_1 K1_1 117.11(17) . . ?
C2_1 N2_1 C11_1 119.3(2) . . ?
C2_1 N2_1 K1_1 117.73(18) . . ?
C11_1 N2_1 K1_1 115.75(17) . . ?
N1_1 C1_1 C7_1 124.9(3) . . ?
N1_1 C1_1 C2_1 116.2(2) . . ?
C7_1 C1_1 C2_1 118.6(2) . . ?
N2_1 C2_1 C3_1 125.8(3) . . ?
N2_1 C2_1 C1_1 115.2(2) . . ?
C3_1 C2_1 C1_1 118.7(2) . . ?
C4_1 C3_1 C2_1 130.7(3) . . ?
C4_1 C3_1 H3_1 114.6 . . ?
C2_1 C3_1 H3_1 114.6 . . ?
C3_1 C4_1 C5_1 129.4(3) . . ?
C3_1 C4_1 H4_1 115.3 . . ?
C5_1 C4_1 H4_1 115.3 . . ?
C4_1 C5_1 C6_1 126.3(3) . . ?
C4_1 C5_1 S1_1 118.7(2) . . ?
C6_1 C5_1 S1_1 115.0(2) . . ?
C7_1 C6_1 C5_1 129.0(3) . . ?
C7_1 C6_1 H6_1 115.5 . . ?
C5_1 C6_1 H6_1 115.5 . . ?
C6_1 C7_1 C1_1 130.9(3) . . ?
C6_1 C7_1 H7_1 114.6 . . ?
C1_1 C7_1 H7_1 114.6 . . ?
N1_1 C8_1 C10_1 108.8(2) . . ?
N1_1 C8_1 C9_1 110.0(2) . . ?
C10_1 C8_1 C9_1 111.1(3) . . ?
N1_1 C8_1 H8_1 109.0 . . ?
C10_1 C8_1 H8_1 109.0 . . ?
C9_1 C8_1 H8_1 109.0 . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
N2_1 C11_1 C12_1 107.4(2) . . ?
N2_1 C11_1 C13_1 109.3(2) . . ?
C12_1 C11_1 C13_1 111.4(3) . . ?
N2_1 C11_1 H11_1 109.6 . . ?
C12_1 C11_1 H11_1 109.6 . . ?
C13_1 C11_1 H11_1 109.6 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
S1_1 O1_1 K1_1 156.53(13) . 1_565 ?
O1_1 S1_1 C5_1 109.73(14) . . ?
O1_1 S1_1 C14_1 104.60(14) . . ?
C5_1 S1_1 C14_1 99.74(14) . . ?
C19_1 C14_1 C15_1 120.6(3) . . ?
C19_1 C14_1 S1_1 121.0(2) . . ?
C15_1 C14_1 S1_1 118.4(2) . . ?
C16_1 C15_1 C14_1 119.3(3) . . ?
C16_1 C15_1 H15_1 120.4 . . ?
C14_1 C15_1 H15_1 120.4 . . ?
C17_1 C16_1 C15_1 120.5(3) . . ?
C17_1 C16_1 H16_1 119.7 . . ?
C15_1 C16_1 H16_1 119.7 . . ?
C16_1 C17_1 C18_1 119.9(3) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
C19_1 C18_1 C17_1 120.2(3) . . ?
C19_1 C18_1 H18_1 119.9 . . ?
C17_1 C18_1 H18_1 119.9 . . ?
C14_1 C19_1 C18_1 119.4(3) . . ?
C14_1 C19_1 H19_1 120.3 . . ?
C18_1 C19_1 H19_1 120.3 . . ?
C1_2 O1_2 C4_2 104.9(4) . . ?
O1_2 C1_2 C2_2 107.6(4) . . ?
O1_2 C1_2 H1A_2 110.2 . . ?
C2_2 C1_2 H1A_2 110.2 . . ?
O1_2 C1_2 H1AB_2 110.2 . . ?
C2_2 C1_2 H1AB_2 110.2 . . ?
H1A_2 C1_2 H1AB_2 108.5 . . ?
C3_2 C2_2 C1_2 103.8(3) . . ?
C3_2 C2_2 H2A_2 111.0 . . ?
C1_2 C2_2 H2A_2 111.0 . . ?
C3_2 C2_2 H2AB_2 111.0 . . ?
C1_2 C2_2 H2AB_2 111.0 . . ?
H2A_2 C2_2 H2AB_2 109.0 . . ?
C2_2 C3_2 C4_2 101.9(3) . . ?
C2_2 C3_2 H3A_2 111.4 . . ?
C4_2 C3_2 H3A_2 111.4 . . ?
C2_2 C3_2 H3AB_2 111.4 . . ?
C4_2 C3_2 H3AB_2 111.4 . . ?
H3A_2 C3_2 H3AB_2 109.3 . . ?
O1_2 C4_2 C3_2 104.0(4) . . ?
O1_2 C4_2 H4A_2 111.0 . . ?
C3_2 C4_2 H4A_2 111.0 . . ?
O1_2 C4_2 H4AB_2 111.0 . . ?
C3_2 C4_2 H4AB_2 111.0 . . ?
H4A_2 C4_2 H4AB_2 109.0 . . ?
C4_21 O1_21 C1_21 105.5(7) . . ?
O1_21 C1_21 C2_21 105.3(6) . . ?
O1_21 C1_21 H1A_21 110.7 . . ?
C2_21 C1_21 H1A_21 110.7 . . ?
O1_21 C1_21 H1AB_21 110.7 . . ?
C2_21 C1_21 H1AB_21 110.7 . . ?
H1A_21 C1_21 H1AB_21 108.8 . . ?
C3_21 C2_21 C1_21 102.9(5) . . ?
C3_21 C2_21 H2A_21 111.2 . . ?
C1_21 C2_21 H2A_21 111.2 . . ?
C3_21 C2_21 H2AB_21 111.2 . . ?
C1_21 C2_21 H2AB_21 111.2 . . ?
H2A_21 C2_21 H2AB_21 109.1 . . ?
C2_21 C3_21 C4_21 104.2(4) . . ?
C2_21 C3_21 H3A_21 110.9 . . ?
C4_21 C3_21 H3A_21 110.9 . . ?
C2_21 C3_21 H3AB_21 110.9 . . ?
C4_21 C3_21 H3AB_21 110.9 . . ?
H3A_21 C3_21 H3AB_21 108.9 . . ?
O1_21 C4_21 C3_21 107.5(6) . . ?
O1_21 C4_21 H4A_21 110.2 . . ?
C3_21 C4_21 H4A_21 110.2 . . ?
O1_21 C4_21 H4AB_21 110.2 . . ?
C3_21 C4_21 H4AB_21 110.2 . . ?
H4A_21 C4_21 H4AB_21 108.5 . . ?
C20_3 C21_3 C22_3 105.5(3) . . ?
C20_3 C21_3 H21A_3 110.6 . . ?
C22_3 C21_3 H21A_3 110.6 . . ?
C20_3 C21_3 H21B_3 110.6 . . ?
C22_3 C21_3 H21B_3 110.6 . . ?
H21A_3 C21_3 H21B_3 108.8 . . ?
O2_3 C20_3 C21_3 107.5(3) . . ?
O2_3 C20_3 H20A_3 110.2 . . ?
C21_3 C20_3 H20A_3 110.2 . . ?
O2_3 C20_3 H20B_3 110.2 . . ?
C21_3 C20_3 H20B_3 110.2 . . ?
H20A_3 C20_3 H20B_3 108.5 . . ?
C20_3 O2_3 C23_3 107.4(3) . . ?
C20_3 O2_3 K1_1 138.9(2) . . ?
C23_3 O2_3 K1_1 110.75(18) . . ?
C23_3 C22_3 C21_3 103.2(3) . . ?
C23_3 C22_3 H22A_3 111.1 . . ?
C21_3 C22_3 H22A_3 111.1 . . ?
C23_3 C22_3 H22B_3 111.1 . . ?
C21_3 C22_3 H22B_3 111.1 . . ?
H22A_3 C22_3 H22B_3 109.1 . . ?
O2_3 C23_3 C22_3 105.4(3) . . ?
O2_3 C23_3 K1_1 46.66(14) . . ?
C22_3 C23_3 K1_1 130.2(2) . . ?
O2_3 C23_3 H23A_3 110.7 . . ?
C22_3 C23_3 H23A_3 110.7 . . ?
K1_1 C23_3 H23A_3 117.6 . . ?
O2_3 C23_3 H23B_3 110.7 . . ?
C22_3 C23_3 H23B_3 110.7 . . ?
K1_1 C23_3 H23B_3 64.9 . . ?
H23A_3 C23_3 H23B_3 108.8 . . ?
C27_4 O3_4 C24_4 107.6(2) . . ?
C27_4 O3_4 K1_1 108.7(2) . . ?
C24_4 O3_4 K1_1 116.94(19) . . ?
C24_4 C25_4 C26_4 104.7(3) . . ?
C24_4 C25_4 H25A_4 110.8 . . ?
C26_4 C25_4 H25A_4 110.8 . . ?
C24_4 C25_4 H25B_4 110.8 . . ?
C26_4 C25_4 H25B_4 110.8 . . ?
H25A_4 C25_4 H25B_4 108.9 . . ?
O3_4 C24_4 C25_4 106.8(3) . . ?
O3_4 C24_4 H24A_4 110.4 . . ?
C25_4 C24_4 H24A_4 110.4 . . ?
O3_4 C24_4 H24B_4 110.4 . . ?
C25_4 C24_4 H24B_4 110.4 . . ?
H24A_4 C24_4 H24B_4 108.6 . . ?
C27_4 C26_4 C25_4 102.3(3) . . ?
C27_4 C26_4 H26A_4 111.3 . . ?
C25_4 C26_4 H26A_4 111.3 . . ?
C27_4 C26_4 H26B_4 111.3 . . ?
C25_4 C26_4 H26B_4 111.3 . . ?
H26A_4 C26_4 H26B_4 109.2 . . ?
O3_4 C27_4 C26_4 105.2(3) . . ?
O3_4 C27_4 K1_1 48.62(15) . . ?
C26_4 C27_4 K1_1 102.7(2) . . ?
O3_4 C27_4 H27A_4 110.7 . . ?
C26_4 C27_4 H27A_4 110.7 . . ?
K1_1 C27_4 H27A_4 66.6 . . ?
O3_4 C27_4 H27B_4 110.7 . . ?
C26_4 C27_4 H27B_4 110.7 . . ?
K1_1 C27_4 H27B_4 145.1 . . ?
H27A_4 C27_4 H27B_4 108.8 . . ?
C31_5 O4_5 C28_5 109.6(3) . . ?
C31_5 O4_5 K1_1 126.9(2) . . ?
C28_5 O4_5 K1_1 114.2(2) . . ?
C28_5 C29_5 C30_5 104.5(3) . . ?
C28_5 C29_5 H29A_5 110.8 . . ?
C30_5 C29_5 H29A_5 110.8 . . ?
C28_5 C29_5 H29B_5 110.8 . . ?
C30_5 C29_5 H29B_5 110.8 . . ?
H29A_5 C29_5 H29B_5 108.9 . . ?
O4_5 C28_5 C29_5 107.0(3) . . ?
O4_5 C28_5 K1_1 44.08(15) . . ?
C29_5 C28_5 K1_1 135.4(2) . . ?
O4_5 C28_5 H28A_5 110.3 . . ?
C29_5 C28_5 H28A_5 110.3 . . ?
K1_1 C28_5 H28A_5 111.9 . . ?
O4_5 C28_5 H28B_5 110.3 . . ?
C29_5 C28_5 H28B_5 110.3 . . ?
K1_1 C28_5 H28B_5 68.5 . . ?
H28A_5 C28_5 H28B_5 108.6 . . ?
C31_5 C30_5 C29_5 103.0(3) . . ?
C31_5 C30_5 H30A_5 111.2 . . ?
C29_5 C30_5 H30A_5 111.2 . . ?
C31_5 C30_5 H30B_5 111.2 . . ?
C29_5 C30_5 H30B_5 111.2 . . ?
H30A_5 C30_5 H30B_5 109.1 . . ?
O4_5 C31_5 C30_5 105.2(3) . . ?
O4_5 C31_5 H31A_5 110.7 . . ?
C30_5 C31_5 H31A_5 110.7 . . ?
O4_5 C31_5 H31B_5 110.7 . . ?
C30_5 C31_5 H31B_5 110.7 . . ?
H31A_5 C31_5 H31B_5 108.8 . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.059


_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_6_I
_database_code_depnum_ccdc_archive 'CCDC 2144905'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;University of Marburg
Germany
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 Bi I2 N2 O S, 2(C5 H5 N)'
_chemical_formula_sum            'C29 H33 Bi I2 N4 O S'
_chemical_formula_weight         948.43

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   18.727(12)
_cell_length_b                   16.981(4)
_cell_length_c                   21.579(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6862(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9692
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.08


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    7.025
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3026
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0400
-1.00 0.00 1.00 0.0570
1.00 -1.00 1.00 0.0690
0.00 -1.00 1.00 0.0440
0.00 1.00 -1.00 0.0520
-1.00 -1.00 1.00 0.0510
0.00 -1.00 0.00 0.0540
0.00 1.00 0.00 0.0680
-1.00 0.00 0.00 0.0680
-1.00 -1.00 0.00 0.0550
-1.00 -1.00 -1.00 0.0510
-1.00 1.00 1.00 0.0800
0.00 0.00 1.00 0.0290
0.00 0.00 -1.00 0.0160
-1.00 1.00 0.00 0.0920
1.00 1.00 0.00 0.0700

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            83098
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_full        25.104
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6111
_reflns_number_gt                5627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. The unit cell contains one molecule 
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.The atomic displacement 
parameters of atoms N1_4, C1_4, C2_4, C3_4, C4_4, C5_4 were restraint 
with RIGU keyword in ShelXL input 
('enhanced rigid bond' restraint for all bonds in the connectivity list. 
Standard values of 0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms all atoms of the residue 4 (Py) were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+33.2867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6111
_refine_ls_number_parameters     347
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Bi1_1 Bi 0.38458(2) 0.74263(2) 0.47143(2) 0.01602(5) Uani 1 1 d . . . . .
I1_1 I 0.41928(2) 0.89250(2) 0.39830(2) 0.02284(8) Uani 1 1 d . . . . .
I2_1 I 0.34111(2) 0.60112(2) 0.54965(2) 0.02527(8) Uani 1 1 d . . . . .
N1_2 N 0.46396(19) 0.7735(2) 0.54760(17) 0.0175(7) Uani 1 1 d . . . . .
O1_2 O 0.80583(16) 0.68202(19) 0.61891(14) 0.0253(7) Uani 1 1 d . . . . .
S1_2 S 0.75390(6) 0.61376(6) 0.61645(5) 0.0201(2) Uani 1 1 d . . . . .
C1_2 C 0.5257(2) 0.7349(2) 0.5471(2) 0.0171(9) Uani 1 1 d . . . . .
N2_2 N 0.48997(17) 0.6844(2) 0.44910(17) 0.0171(7) Uani 1 1 d . . . . .
C3_2 C 0.5880(2) 0.6164(2) 0.4970(2) 0.0194(9) Uani 1 1 d . . . . .
H3_2 H 0.580873 0.577431 0.466002 0.023 Uiso 1 1 calc R U . . .
C4_2 C 0.6473(2) 0.6033(3) 0.5338(2) 0.0201(9) Uani 1 1 d . . . . .
H4_2 H 0.673660 0.556940 0.524634 0.024 Uiso 1 1 calc R U . . .
C5_2 C 0.6732(2) 0.6480(3) 0.5819(2) 0.0197(9) Uani 1 1 d . . . . .
C6_2 C 0.6435(2) 0.7168(3) 0.6065(2) 0.0212(9) Uani 1 1 d . . . . .
H6_2 H 0.670828 0.741823 0.637965 0.025 Uiso 1 1 calc R U . . .
C7_2 C 0.5801(2) 0.7533(3) 0.5915(2) 0.0202(9) Uani 1 1 d . . . . .
H7_2 H 0.570734 0.799398 0.615095 0.024 Uiso 1 1 calc R U . . .
C8_2 C 0.4462(2) 0.8307(3) 0.5973(2) 0.0208(9) Uani 1 1 d . . . . .
H8_2 H 0.466342 0.810674 0.637245 0.025 Uiso 1 1 calc R U . . .
C9_2 C 0.3663(3) 0.8374(3) 0.6042(2) 0.0337(12) Uani 1 1 d . . . . .
H9A_2 H 0.355081 0.871601 0.639419 0.051 Uiso 1 1 calc R U . . .
H9B_2 H 0.345970 0.784956 0.611334 0.051 Uiso 1 1 calc R U . . .
H9C_2 H 0.345937 0.859806 0.566269 0.051 Uiso 1 1 calc R U . . .
C10_2 C 0.4790(3) 0.9115(3) 0.5841(2) 0.0303(11) Uani 1 1 d . . . . .
H10A_2 H 0.468207 0.947354 0.618378 0.046 Uiso 1 1 calc R U . . .
H10B_2 H 0.458932 0.932625 0.545570 0.046 Uiso 1 1 calc R U . . .
H10C_2 H 0.530870 0.906158 0.579754 0.046 Uiso 1 1 calc R U . . .
C11_2 C 0.5003(2) 0.6388(3) 0.3913(2) 0.0222(10) Uani 1 1 d . . . . .
H11_2 H 0.552666 0.628893 0.386592 0.027 Uiso 1 1 calc R U . . .
C12_2 C 0.4633(2) 0.5592(3) 0.3942(2) 0.0282(11) Uani 1 1 d . . . . .
H12A_2 H 0.472371 0.530152 0.355770 0.042 Uiso 1 1 calc R U . . .
H12B_2 H 0.411828 0.566925 0.399381 0.042 Uiso 1 1 calc R U . . .
H12C_2 H 0.481993 0.529069 0.429456 0.042 Uiso 1 1 calc R U . . .
C13_2 C 0.4759(3) 0.6867(3) 0.3355(2) 0.0277(11) Uani 1 1 d . . . . .
H13A_2 H 0.487197 0.657871 0.297337 0.041 Uiso 1 1 calc R U . . .
H13B_2 H 0.500681 0.737524 0.335209 0.041 Uiso 1 1 calc R U . . .
H13C_2 H 0.424298 0.695409 0.337929 0.041 Uiso 1 1 calc R U . . .
C14_2 C 0.7228(2) 0.6056(3) 0.6952(2) 0.0192(9) Uani 1 1 d . . . . .
C15_2 C 0.7597(2) 0.6416(3) 0.7425(2) 0.0246(10) Uani 1 1 d . . . . .
H15_2 H 0.800087 0.673635 0.733900 0.030 Uiso 1 1 calc R U . . .
C16_2 C 0.7369(3) 0.6301(3) 0.8034(2) 0.0281(11) Uani 1 1 d . . . . .
H16_2 H 0.761373 0.655024 0.836582 0.034 Uiso 1 1 calc R U . . .
C17_2 C 0.6785(3) 0.5824(3) 0.8156(2) 0.0293(11) Uani 1 1 d . . . . .
H17_2 H 0.662966 0.574868 0.857032 0.035 Uiso 1 1 calc R U . . .
C18_2 C 0.6430(3) 0.5460(3) 0.7675(2) 0.0320(12) Uani 1 1 d . . . . .
H18_2 H 0.603522 0.512494 0.776082 0.038 Uiso 1 1 calc R U . . .
C19_2 C 0.6643(2) 0.5578(3) 0.7069(2) 0.0255(10) Uani 1 1 d . . . . .
H19_2 H 0.639284 0.533460 0.673711 0.031 Uiso 1 1 calc R U . . .
C2_2 C 0.5356(2) 0.6774(2) 0.4966(2) 0.0167(9) Uani 1 1 d . . . . .
C5_3 C 0.1997(2) 0.7782(3) 0.5426(2) 0.0264(10) Uani 1 1 d . . . . .
H5_3 H 0.211461 0.727677 0.558502 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.1381(2) 0.8143(3) 0.5632(2) 0.0275(11) Uani 1 1 d . . . . .
H4_3 H 0.108030 0.788866 0.592491 0.033 Uiso 1 1 calc R U . . .
C3_3 C 0.1210(2) 0.8874(3) 0.5408(2) 0.0290(11) Uani 1 1 d . . . . .
H3_3 H 0.078991 0.913368 0.554564 0.035 Uiso 1 1 calc R U . . .
C2_3 C 0.1654(2) 0.9231(3) 0.4979(2) 0.0271(10) Uani 1 1 d . . . . .
H2_3 H 0.154872 0.973823 0.481828 0.033 Uiso 1 1 calc R U . . .
N3_3 N 0.24389(19) 0.8113(2) 0.50085(18) 0.0242(8) Uani 1 1 d . . . . .
C1_3 C 0.2257(2) 0.8824(3) 0.4792(2) 0.0253(10) Uani 1 1 d . . . . .
H1_3 H 0.255905 0.906290 0.449220 0.030 Uiso 1 1 calc R U . . .
N1_4 N 0.4076(4) 0.4675(4) 0.7482(3) 0.0727(14) Uani 1 1 d . U . . .
C1_4 C 0.3700(4) 0.4721(5) 0.6965(3) 0.0632(14) Uani 1 1 d . U . . .
H1_4 H 0.381970 0.512563 0.667859 0.076 Uiso 1 1 calc R U . . .
C2_4 C 0.3148(4) 0.4223(5) 0.6813(3) 0.0684(15) Uani 1 1 d . U . . .
H2_4 H 0.291364 0.427113 0.642413 0.082 Uiso 1 1 calc R U . . .
C3_4 C 0.2945(5) 0.3667(6) 0.7219(4) 0.0880(18) Uani 1 1 d . U . . .
H3_4 H 0.254160 0.334100 0.714329 0.106 Uiso 1 1 calc R U . . .
C4_4 C 0.3350(5) 0.3591(6) 0.7754(4) 0.0984(19) Uani 1 1 d . U . . .
H4_4 H 0.323831 0.319338 0.804825 0.118 Uiso 1 1 calc R U . . .
C5_4 C 0.3919(5) 0.4095(6) 0.7857(4) 0.0876(18) Uani 1 1 d . U . . .
H5_4 H 0.420626 0.401739 0.821510 0.105 Uiso 1 1 calc R U . . .


_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
Bi1_1 N2_2 2.260(3) . ?
Bi1_1 N1_2 2.277(4) . ?
Bi1_1 O1_2 2.652(3) 6_556 ?
Bi1_1 N3_3 2.950(4) . ?
Bi1_1 I2_1 3.0472(7) . ?
Bi1_1 I1_1 3.0642(7) . ?
N1_2 C1_2 1.328(6) . ?
N1_2 C8_2 1.486(5) . ?
O1_2 S1_2 1.514(3) . ?
S1_2 C5_2 1.784(4) . ?
S1_2 C14_2 1.802(4) . ?
C1_2 C7_2 1.434(6) . ?
C1_2 C2_2 1.476(6) . ?
N2_2 C2_2 1.339(5) . ?
N2_2 C11_2 1.480(5) . ?
C3_2 C4_2 1.383(6) . ?
C3_2 C2_2 1.427(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.375(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.398(6) . ?
C6_2 C7_2 1.377(6) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.508(6) . ?
C8_2 C10_2 1.529(6) . ?
C8_2 H8_2 1.0000 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 C12_2 1.520(6) . ?
C11_2 C13_2 1.524(6) . ?
C11_2 H11_2 1.0000 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.377(6) . ?
C14_2 C19_2 1.386(6) . ?
C15_2 C16_2 1.395(7) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.385(7) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.380(7) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.382(7) . ?
C18_2 H18_2 0.9500 . ?
C19_2 H19_2 0.9500 . ?
C5_3 N3_3 1.345(6) . ?
C5_3 C4_3 1.381(7) . ?
C5_3 H5_3 0.9500 . ?
C4_3 C3_3 1.370(7) . ?
C4_3 H4_3 0.9500 . ?
C3_3 C2_3 1.384(7) . ?
C3_3 H3_3 0.9500 . ?
C2_3 C1_3 1.383(7) . ?
C2_3 H2_3 0.9500 . ?
N3_3 C1_3 1.339(6) . ?
C1_3 H1_3 0.9500 . ?
N1_4 C5_4 1.309(10) . ?
N1_4 C1_4 1.321(8) . ?
C1_4 C2_4 1.376(10) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.343(11) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.388(11) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.385(12) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_2 Bi1_1 N1_2 71.60(13) . . ?
N2_2 Bi1_1 O1_2 99.15(12) . 6_556 ?
N1_2 Bi1_1 O1_2 169.34(11) . 6_556 ?
N2_2 Bi1_1 N3_3 177.32(12) . . ?
N1_2 Bi1_1 N3_3 109.68(12) . . ?
O1_2 Bi1_1 N3_3 79.34(11) 6_556 . ?
N2_2 Bi1_1 I2_1 90.36(9) . . ?
N1_2 Bi1_1 I2_1 87.48(9) . . ?
O1_2 Bi1_1 I2_1 87.28(7) 6_556 . ?
N3_3 Bi1_1 I2_1 87.36(8) . . ?
N2_2 Bi1_1 I1_1 93.93(9) . . ?
N1_2 Bi1_1 I1_1 92.43(9) . . ?
O1_2 Bi1_1 I1_1 93.53(7) 6_556 . ?
N3_3 Bi1_1 I1_1 88.39(8) . . ?
I2_1 Bi1_1 I1_1 175.448(10) . . ?
C1_2 N1_2 C8_2 121.5(4) . . ?
C1_2 N1_2 Bi1_1 116.7(3) . . ?
C8_2 N1_2 Bi1_1 121.7(3) . . ?
S1_2 O1_2 Bi1_1 128.94(18) . 6_656 ?
O1_2 S1_2 C5_2 108.03(19) . . ?
O1_2 S1_2 C14_2 103.5(2) . . ?
C5_2 S1_2 C14_2 98.4(2) . . ?
N1_2 C1_2 C7_2 120.5(4) . . ?
N1_2 C1_2 C2_2 116.2(4) . . ?
C7_2 C1_2 C2_2 123.3(4) . . ?
C2_2 N2_2 C11_2 121.0(3) . . ?
C2_2 N2_2 Bi1_1 115.6(3) . . ?
C11_2 N2_2 Bi1_1 121.5(3) . . ?
C4_2 C3_2 C2_2 132.3(4) . . ?
C4_2 C3_2 H3_2 113.9 . . ?
C2_2 C3_2 H3_2 113.9 . . ?
C5_2 C4_2 C3_2 128.9(4) . . ?
C5_2 C4_2 H4_2 115.6 . . ?
C3_2 C4_2 H4_2 115.6 . . ?
C4_2 C5_2 C6_2 127.5(4) . . ?
C4_2 C5_2 S1_2 115.7(3) . . ?
C6_2 C5_2 S1_2 116.8(3) . . ?
C7_2 C6_2 C5_2 128.9(4) . . ?
C7_2 C6_2 H6_2 115.5 . . ?
C5_2 C6_2 H6_2 115.5 . . ?
C6_2 C7_2 C1_2 132.2(4) . . ?
C6_2 C7_2 H7_2 113.9 . . ?
C1_2 C7_2 H7_2 113.9 . . ?
N1_2 C8_2 C9_2 110.0(4) . . ?
N1_2 C8_2 C10_2 111.2(4) . . ?
C9_2 C8_2 C10_2 110.5(4) . . ?
N1_2 C8_2 H8_2 108.4 . . ?
C9_2 C8_2 H8_2 108.4 . . ?
C10_2 C8_2 H8_2 108.4 . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
N2_2 C11_2 C12_2 111.8(4) . . ?
N2_2 C11_2 C13_2 110.3(4) . . ?
C12_2 C11_2 C13_2 111.8(4) . . ?
N2_2 C11_2 H11_2 107.6 . . ?
C12_2 C11_2 H11_2 107.6 . . ?
C13_2 C11_2 H11_2 107.6 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 C13_2 H13A_2 109.5 . . ?
C11_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C11_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C15_2 C14_2 C19_2 121.5(4) . . ?
C15_2 C14_2 S1_2 120.2(3) . . ?
C19_2 C14_2 S1_2 118.2(3) . . ?
C14_2 C15_2 C16_2 118.8(4) . . ?
C14_2 C15_2 H15_2 120.6 . . ?
C16_2 C15_2 H15_2 120.6 . . ?
C17_2 C16_2 C15_2 120.1(5) . . ?
C17_2 C16_2 H16_2 119.9 . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C18_2 C17_2 C16_2 120.1(5) . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C17_2 C18_2 C19_2 120.4(5) . . ?
C17_2 C18_2 H18_2 119.8 . . ?
C19_2 C18_2 H18_2 119.8 . . ?
C18_2 C19_2 C14_2 119.1(4) . . ?
C18_2 C19_2 H19_2 120.5 . . ?
C14_2 C19_2 H19_2 120.5 . . ?
N2_2 C2_2 C3_2 120.5(4) . . ?
N2_2 C2_2 C1_2 115.3(4) . . ?
C3_2 C2_2 C1_2 124.2(4) . . ?
N3_3 C5_3 C4_3 123.0(5) . . ?
N3_3 C5_3 H5_3 118.5 . . ?
C4_3 C5_3 H5_3 118.5 . . ?
C3_3 C4_3 C5_3 118.9(5) . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C4_3 C3_3 C2_3 119.5(4) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C1_3 C2_3 C3_3 117.8(4) . . ?
C1_3 C2_3 H2_3 121.1 . . ?
C3_3 C2_3 H2_3 121.1 . . ?
C1_3 N3_3 C5_3 117.0(4) . . ?
C1_3 N3_3 Bi1_1 120.6(3) . . ?
C5_3 N3_3 Bi1_1 121.8(3) . . ?
N3_3 C1_3 C2_3 123.8(4) . . ?
N3_3 C1_3 H1_3 118.1 . . ?
C2_3 C1_3 H1_3 118.1 . . ?
C5_4 N1_4 C1_4 116.6(7) . . ?
N1_4 C1_4 C2_4 124.4(7) . . ?
N1_4 C1_4 H1_4 117.8 . . ?
C2_4 C1_4 H1_4 117.8 . . ?
C3_4 C2_4 C1_4 119.3(7) . . ?
C3_4 C2_4 H2_4 120.3 . . ?
C1_4 C2_4 H2_4 120.3 . . ?
C2_4 C3_4 C4_4 116.9(8) . . ?
C2_4 C3_4 H3_4 121.5 . . ?
C4_4 C3_4 H3_4 121.5 . . ?
C5_4 C4_4 C3_4 119.8(9) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
N1_4 C5_4 C4_4 122.6(8) . . ?
N1_4 C5_4 H5_4 118.7 . . ?
C4_4 C5_4 H5_4 118.7 . . ?

_refine_diff_density_max         2.064
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.111






_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_3
_database_code_depnum_ccdc_archive 'CCDC 2144904'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;University of Marburg
Germany
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 N4 Na O2 S2, C16 H32 Na O8, C4 H8 O'
_chemical_formula_sum            'C58 H86 N4 Na2 O11 S2'
_chemical_formula_weight         1125.40
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.80150(10)
_cell_length_b                   15.37580(10)
_cell_length_c                   20.2757(2)
_cell_angle_alpha                98.6750(10)
_cell_angle_beta                 95.3650(10)
_cell_angle_gamma                98.1400(10)
_cell_volume                     2969.61(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38090
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0070
_cell_measurement_theta_min      2.2420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 5 0.0139
-2 -3 -5 0.0083
-1 -3 4 0.0616
-5 5 3 0.0757
3 -2 -5 0.0733
1 -3 5 0.0315
1 0 -5 0.0434
-1 1 -3 0.0443
0 1 -4 0.0382

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.389
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  26.00   0.50    2.00    --  -47.70  31.00   4.00  124
  2  ω    -26.00  28.00   0.50    2.00    --  -47.70  19.00 -30.00  108
  3  ω    -42.00  26.00   0.50    2.00    --  -47.70  37.00  90.00  136
  4  ω     35.00 122.00   0.50    2.00    --   47.70  31.00   4.00  174
  5  ω     34.00  95.00   0.50    2.00    --   47.70-125.00  30.00  122
  6  ω    -26.00  36.00   0.50    2.00    --   47.70 -31.00-155.00  124
  7  ω    -86.00 -13.00   0.50    2.00    --  -47.70 125.00 -60.00  146
  8  ω   -122.00 -35.00   0.50    2.00    --  -47.70 -31.00-155.00  174
  9  ω   -119.00 -73.00   0.50    2.00    --  -47.70-125.00 -30.00   92
 10  ω   -119.00 -73.00   0.50    2.00    --  -47.70-125.00  90.00   92
 11  ω    -27.00  26.00   0.50    2.00    --   47.70 -19.00  90.00  106
 12  ω    -86.00 -13.00   0.50    8.00    --  -86.25 125.00  60.00  146
 13  ω   -160.00 -73.00   0.50    8.00    --  -86.25 -31.00-155.00  174
 14  ω     95.00 178.00   0.50    8.00    --  107.75  31.00   4.00  166
 15  ω     95.00 178.00   0.50    8.00    --  107.75  30.00 150.00  166
 16  ω     95.00 157.00   0.50    8.00    --  107.75  45.00  60.00  124
 17  ω     94.00 178.00   0.50    8.00    --  107.75  15.00 -60.00  168
 18  ω     95.00 178.00   0.50    8.00    --  107.75 125.00-180.00  166
 19  ω     95.00 178.00   0.50    8.00    --  107.75  45.00-120.00  166
 20  ω     94.00 178.00   0.50    8.00    --  107.75  15.00-150.00  168
 21  ω     94.00 178.00   0.50    8.00    --  107.75  15.00 -30.00  168
 22  ω     84.00 178.00   0.50    8.00    --  107.75  80.00  90.70  188
 23  ω     52.00 107.00   0.50    8.00    --  107.75-105.00-172.45  110
 24  ω     78.00 111.00   0.50    8.00    --  107.75-125.00 -90.00   66
 25  ω     57.00 108.00   0.50    8.00    --  107.75-110.00  15.96  102
 26  ω     40.00  97.00   0.50    8.00    --  107.75 -94.00 150.00  114
 27  ω     35.00 112.00   0.50    8.00    --  107.75-125.00 -60.00  154
 28  ω     35.00 106.00   0.50    8.00    --  107.75-101.00-141.94  142
 29  ω     38.00  70.00   0.50    8.00    --  107.75 -61.00-120.00   64
 30  ω     41.00  67.00   0.50    8.00    --  107.75 -61.00-180.00   52
 31  ω     35.00  71.00   0.50    8.00    --  107.75 -61.00-150.00   72
 32  ω     35.00 106.00   0.50    8.00    --  107.75 -77.00-180.00  142
 33  ω     40.00  72.00   0.50    8.00    --  107.75-125.00 -90.00   64
 34  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00 -60.00  142
 35  ω     37.00  66.00   0.50    8.00    --  107.75 -61.00  60.00   58
 36  ω     35.00  71.00   0.50    8.00    --  107.75 -61.00   0.00   72
 37  ω     35.00  71.00   0.50    8.00    --  107.75 -61.00 -60.00   72
 38  ω     35.00 106.00   0.50    8.00    --  107.75 -77.00 -60.00  142
 39  ω     39.00 110.00   0.50    8.00    --  107.75-125.00  60.00  142
 40  ω     35.00 112.00   0.50    8.00    --  107.75-125.00  90.00  154
 41  ω     35.00 112.00   0.50    8.00    --  107.75-125.00 120.00  154
 42  ω     35.00 112.00   0.50    8.00    --  107.75-125.00 -30.00  154
 43  ω     35.00 109.00   0.50    8.00    --  107.75-116.00  29.14  148
 44  ω     35.00 107.00   0.50    8.00    --  107.75-106.00 130.20  144
 45  ω     37.00 109.00   0.50    8.00    --  107.75-116.00 140.96  144
 46  ω     38.00  71.00   0.50    8.00    --  107.75 -61.00 120.00   66
 47  ω     38.00  95.00   0.50    8.00    --  107.75 -94.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11905
_reflns_number_total             12420
_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       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12420
_refine_ls_number_restraints     1329
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+7.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1710
_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
 S1_3-O1_3
 S1_7-O1_7
 with sigma of 0.02
 S1_3-C1_3
 S1_7-C1_7
 with sigma of 0.02
 N2_1-C1_4 \\sim N2_1-C1_14
 with sigma of 0.005
 Na2-O1_9 \\sim Na2-O2_9 \\sim Na2-O3_9 \\sim Na2-O4_9 \\sim Na2-O1_10 \\sim
Na2-O2_10 \\sim Na2-O3_10
 \\sim Na2-O4_10 \\sim Na2-O1_110 \\sim Na2-O2_110 \\sim Na2-O3_110 \\sim
Na2-O4_110
 with sigma of 0.005
 O1_9-C1_9 \\sim O1_9-C8_9 \\sim O2_9-C2_9 \\sim O2_9-C3_9 \\sim O3_9-C4_9
\\sim O3_9-C5_9 \\sim O4_9-
 C6_9 \\sim O4_9-C7_9
 O1_10-C1_10 \\sim O1_10-C8_10 \\sim O2_10-C2_10 \\sim O2_10-C3_10 \\sim
O3_10-C4_10 \\sim O3_10-
 C5_10 \\sim O4_10-C6_10 \\sim O4_10-C7_10
 O1_110-C1_110 \\sim O1_110-C8_110 \\sim O2_110-C2_110 \\sim O2_110-C3_110
\\sim O3_110-C4_110
 \\sim O3_110-C5_110 \\sim O4_110-C6_110 \\sim O4_110-C7_110
 with sigma of 0.02
 C1_9-C2_9 \\sim C3_9-C4_9 \\sim C5_9-C6_9 \\sim C7_9-C8_9
 C1_10-C2_10 \\sim C3_10-C4_10 \\sim C5_10-C6_10 \\sim C7_10-C8_10
 C1_110-C2_110 \\sim C3_110-C4_110 \\sim C5_110-C6_110 \\sim C7_110-C8_110
 with sigma of 0.02
3. Rigid bond restraints
 C5_5, C6_5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1_3 \\sim O1_3 \\sim S1B_3 \\sim O2B_3: within 2A with sigma of 0.006 and
sigma for terminal atoms of 0.012 within 2A
S1_7 \\sim O1_7 \\sim S1B_7 \\sim O1B_7: within 2A with sigma of 0.006 and
sigma for terminal atoms of 0.012 within 2A
: within 2A with sigma of 0.006 and sigma for terminal atoms of 0.012 within 2A
: within 2A with sigma of 0.006 and sigma for terminal atoms of 0.012 within 2A
Uanis(C5_5) \\sim Ueq, Uanis(C6_5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 S1_3, O1_3, S1B_3, O2B_3
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 S1_7, O1_7, S1B_7, O1B_7
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O1_9, C1_9, C2_9, O2_9, C3_9, C4_9, O3_9, C5_9, C6_9, O4_9, C7_9, C8_9
 O1_10, C1_10, C2_10, O2_10, C3_10, C4_10, O3_10, C5_10, C6_10, O4_10, C7_10,
 C8_10
 O1_110, C1_110, C2_110, O2_110, C3_110, C4_110, O3_110, C5_110, C6_110,
 O4_110, C7_110, C8_110
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5_5, C6_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
6. Same fragment restrains
{C1_4, C2_4, C3_4}
{C1_14, C2_14, C3_14}
{C1_6, C2_6, C3_6}
{C1_8, C2_8, C3_8}
as
{C1_2, C2_2, C3_2} sigma for 1-2: 0.02 1-3: 0.04
{O1_10, C1_10, C2_10, O2_10, C3_10, C4_10, O3_10, C5_10, C6_10, O4_10, C7_10,
C8_10}
{O1_110, C1_110, C2_110, O2_110, C3_110, C4_110, O3_110, C5_110, C6_110,
O4_110, C7_110, C8_110}
as
{O1_9, C1_9, C2_9, O2_9, C3_9, C4_9, O3_9, C5_9, C6_9, O4_9, C7_9, C8_9} sigma
for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(S1B)=Sof(O2B)=1-FVAR(1)
 Sof(S1)=Sof(O1)=FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(2)
 Sof(S1B)=Sof(O1B)=1-FVAR(3)
 Sof(S1)=Sof(O1)=FVAR(3)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O2)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(O3)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(O4)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=1-FVAR(4)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O2)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(O3)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(O4)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=FVAR(4)
8.a Ternary CH refined with riding coordinates:
 C1(H1), C1(H1), C1(H1), C1(H1), C1(H1)
8.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
8.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6),
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C3(H3), C4(H4), C6(H6), C7(H7)
8.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Na1 Na 0.59920(12) 0.54682(8) 0.25817(6) 0.0307(3) Uani 1 1 d . . . . .
Na2 Na 0.83185(10) 0.89756(7) 0.71226(5) 0.0240(2) Uani 1 1 d D . . . .
N1_1 N 0.3560(2) 0.51497(16) 0.21679(12) 0.0259(5) Uani 1 1 d . . . . .
C2_1 C 0.3189(3) 0.44457(18) 0.17089(13) 0.0223(5) Uani 1 1 d . . . . .
C3_1 C 0.1822(3) 0.3909(2) 0.16041(15) 0.0279(6) Uani 1 1 d . . . . .
H3_1 H 0.130169 0.399321 0.197481 0.033 Uiso 1 1 calc R U . . .
C4_1 C 0.1142(3) 0.3302(2) 0.10659(17) 0.0314(7) Uani 1 1 d . . . . .
H4_1 H 0.025893 0.300931 0.113561 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.1546(3) 0.3049(2) 0.04359(16) 0.0315(7) Uani 1 1 d . . . . .
C6_1 C 0.2830(3) 0.3310(2) 0.02308(15) 0.0311(6) Uani 1 1 d . . . . .
H6_1 H 0.289667 0.313623 -0.023356 0.037 Uiso 1 1 calc R U . . .
C7_1 C 0.4020(3) 0.3782(2) 0.06025(15) 0.0285(6) Uani 1 1 d . . . . .
H7_1 H 0.478269 0.387573 0.035092 0.034 Uiso 1 1 calc R U . . .
C1_1 C 0.4322(3) 0.41609(17) 0.13054(14) 0.0222(5) Uani 1 1 d . . . . .
N2_1 N 0.5571(2) 0.43432(17) 0.16266(13) 0.0281(5) Uani 1 1 d D . . . .
C1_2 C 0.2506(3) 0.5518(2) 0.25487(17) 0.0382(7) Uani 1 1 d D . . . .
H1_2 H 0.157929 0.534217 0.227309 0.046 Uiso 1 1 calc R U . . .
C2_2 C 0.2874(4) 0.6528(2) 0.2676(2) 0.0490(9) Uani 1 1 d D . . . .
H2A_2 H 0.282941 0.674649 0.224560 0.073 Uiso 1 1 calc R U . . .
H2B_2 H 0.381459 0.670299 0.291141 0.073 Uiso 1 1 calc R U . . .
H2C_2 H 0.221361 0.678457 0.295126 0.073 Uiso 1 1 calc R U . . .
C3_2 C 0.2446(5) 0.5150(3) 0.3201(2) 0.0581(11) Uani 1 1 d D . . . .
H3A_2 H 0.220479 0.449953 0.310194 0.087 Uiso 1 1 calc R U . . .
H3B_2 H 0.174218 0.539904 0.345070 0.087 Uiso 1 1 calc R U . . .
H3C_2 H 0.335382 0.531440 0.347257 0.087 Uiso 1 1 calc R U . . .
S1_3 S 0.04142(15) 0.23058(9) -0.02116(9) 0.0277(4) Uani 0.751(5) 1 d D U P A 1
O1_3 O -0.0231(3) 0.15356(19) 0.00870(16) 0.0381(9) Uani 0.751(5) 1 d D U P A 1
S1B_3 S 0.0133(5) 0.2205(3) 0.0069(3) 0.0336(12) Uani 0.249(5) 1 d . U P A 2
O2B_3 O 0.0762(10) 0.1766(6) -0.0536(5) 0.043(2) Uani 0.249(5) 1 d . U P A 2
C1_3 C -0.0987(3) 0.2923(2) -0.03363(14) 0.0272(6) Uani 1 1 d D . . . .
C2_3 C -0.2351(3) 0.2512(2) -0.03924(15) 0.0298(6) Uani 1 1 d . . . . .
H2_3 H -0.256366 0.192711 -0.029359 0.036 Uiso 1 1 calc R U . . .
C3_3 C -0.3408(3) 0.2962(2) -0.05943(17) 0.0357(7) Uani 1 1 d . . . . .
H3_3 H -0.434737 0.268285 -0.063399 0.043 Uiso 1 1 calc R U . . .
C4_3 C -0.3101(3) 0.3809(2) -0.07370(17) 0.0380(7) Uani 1 1 d . . . . .
H4_3 H -0.382566 0.411313 -0.087845 0.046 Uiso 1 1 calc R U . . .
C5_3 C -0.1735(4) 0.4216(2) -0.06740(18) 0.0418(8) Uani 1 1 d . . . . .
H5_3 H -0.152373 0.480444 -0.076780 0.050 Uiso 1 1 calc R U . . .
C6_3 C -0.0671(3) 0.3774(2) -0.04752(18) 0.0375(7) Uani 1 1 d . . . . .
H6_3 H 0.026758 0.405484 -0.043489 0.045 Uiso 1 1 calc R U . . .
C1_4 C 0.6741(10) 0.4101(8) 0.1264(7) 0.0355(18) Uani 0.468(6) 1 d D U P B 1
H1_4 H 0.661197 0.423531 0.079634 0.043 Uiso 0.468(6) 1 calc R U P B 1
C2_4 C 0.6773(7) 0.3115(5) 0.1238(4) 0.0370(16) Uani 0.468(6) 1 d D U P B 1
H2A_4 H 0.589809 0.277398 0.100199 0.056 Uiso 0.468(6) 1 calc R U P B 1
H2B_4 H 0.689562 0.298527 0.169689 0.056 Uiso 0.468(6) 1 calc R U P B 1
H2C_4 H 0.754648 0.294801 0.100004 0.056 Uiso 0.468(6) 1 calc R U P B 1
C3_4 C 0.8111(7) 0.4632(6) 0.1634(5) 0.0510(19) Uani 0.468(6) 1 d D U P B 1
H3A_4 H 0.888538 0.445640 0.139988 0.076 Uiso 0.468(6) 1 calc R U P B 1
H3B_4 H 0.822486 0.451001 0.209466 0.076 Uiso 0.468(6) 1 calc R U P B 1
H3C_4 H 0.810011 0.527055 0.164360 0.076 Uiso 0.468(6) 1 calc R U P B 1
C1_14 C 0.6734(9) 0.4001(8) 0.1312(6) 0.0357(17) Uani 0.532(6) 1 d D U P B 2
H1_14 H 0.637720 0.347104 0.095716 0.043 Uiso 0.532(6) 1 calc R U P B 2
C2_14 C 0.7491(6) 0.4735(4) 0.1012(3) 0.0380(14) Uani 0.532(6) 1 d D U P B 2
H2A_14 H 0.827248 0.452486 0.080279 0.057 Uiso 0.532(6) 1 calc R U P B 2
H2B_14 H 0.783984 0.524779 0.136612 0.057 Uiso 0.532(6) 1 calc R U P B 2
H2C_14 H 0.685686 0.491149 0.067222 0.057 Uiso 0.532(6) 1 calc R U P B 2
C3_14 C 0.7690(7) 0.3744(6) 0.1868(4) 0.0576(18) Uani 0.532(6) 1 d D U P B 2
H3A_14 H 0.850339 0.354832 0.168100 0.086 Uiso 0.532(6) 1 calc R U P B 2
H3B_14 H 0.718705 0.325834 0.205514 0.086 Uiso 0.532(6) 1 calc R U P B 2
H3C_14 H 0.799090 0.426099 0.222412 0.086 Uiso 0.532(6) 1 calc R U P B 2
C1_6 C 0.7109(4) 0.4684(2) 0.39412(17) 0.0368(7) Uani 1 1 d D . . . .
H1_6 H 0.797182 0.442335 0.403349 0.044 Uiso 1 1 calc R U . . .
C2_6 C 0.6041(6) 0.3987(3) 0.3499(3) 0.094(2) Uani 1 1 d D . . . .
H2A_6 H 0.640077 0.379771 0.307421 0.141 Uiso 1 1 calc R U . . .
H2B_6 H 0.518945 0.423581 0.340816 0.141 Uiso 1 1 calc R U . . .
H2C_6 H 0.583752 0.347220 0.372627 0.141 Uiso 1 1 calc R U . . .
C3_6 C 0.6585(5) 0.4993(3) 0.4600(2) 0.0668(13) Uani 1 1 d D . . . .
H3A_6 H 0.572376 0.523325 0.451288 0.100 Uiso 1 1 calc R U . . .
H3B_6 H 0.728488 0.545771 0.487392 0.100 Uiso 1 1 calc R U . . .
H3C_6 H 0.640655 0.448849 0.483963 0.100 Uiso 1 1 calc R U . . .
S1_7 S 1.26820(10) 0.77593(10) 0.52474(5) 0.0334(4) Uani 0.763(4) 1 d D U P C 1
O1_7 O 1.2429(3) 0.8673(3) 0.55387(17) 0.0517(10) Uani 0.763(4) 1 d D U P C 1
S1B_7 S 1.2459(3) 0.8318(3) 0.51008(19) 0.0376(13) Uani 0.237(4) 1 d . U P C 2
O1B_7 O 1.2629(10) 0.7869(9) 0.5721(5) 0.051(3) Uani 0.237(4) 1 d . U P C 2
C1_7 C 1.4060(3) 0.7993(2) 0.47343(14) 0.0334(7) Uani 1 1 d D . . . .
C2_7 C 1.4586(4) 0.8817(2) 0.4615(2) 0.0465(9) Uani 1 1 d . . . . .
H2_7 H 1.418501 0.932192 0.477980 0.056 Uiso 1 1 calc R U . . .
C3_7 C 1.5721(4) 0.8913(2) 0.4247(2) 0.0462(9) Uani 1 1 d . . . . .
H3_7 H 1.609684 0.948277 0.415907 0.055 Uiso 1 1 calc R U . . .
C4_7 C 1.6285(3) 0.8174(2) 0.40144(17) 0.0387(7) Uani 1 1 d . . . . .
H4_7 H 1.705335 0.823435 0.376254 0.046 Uiso 1 1 calc R U . . .
C5_7 C 1.5762(3) 0.7360(2) 0.41390(19) 0.0421(8) Uani 1 1 d . . . . .
H5_7 H 1.616649 0.685538 0.397557 0.051 Uiso 1 1 calc R U . . .
C6_7 C 1.4645(4) 0.7259(2) 0.45020(18) 0.0410(8) Uani 1 1 d . . . . .
H6_7 H 1.428207 0.668737 0.459141 0.049 Uiso 1 1 calc R U . . .
C1_8 C 0.8003(4) 0.7325(2) 0.23831(17) 0.0379(7) Uani 1 1 d D . . . .
H1_8 H 0.812542 0.793231 0.266002 0.045 Uiso 1 1 calc R U . . .
C2_8 C 0.6656(4) 0.7173(3) 0.1915(2) 0.0559(11) Uani 1 1 d D . . . .
H2A_8 H 0.670421 0.761364 0.161140 0.084 Uiso 1 1 calc R U . . .
H2B_8 H 0.587932 0.723635 0.217972 0.084 Uiso 1 1 calc R U . . .
H2C_8 H 0.651778 0.657240 0.165053 0.084 Uiso 1 1 calc R U . . .
C3_8 C 0.9232(4) 0.7259(3) 0.19761(19) 0.0493(9) Uani 1 1 d D . . . .
H3A_8 H 0.910755 0.666914 0.169622 0.074 Uiso 1 1 calc R U . . .
H3B_8 H 1.009223 0.734816 0.228270 0.074 Uiso 1 1 calc R U . . .
H3C_8 H 0.928247 0.771816 0.168847 0.074 Uiso 1 1 calc R U . . .
O1_9 O 0.6448(2) 0.98185(15) 0.68583(11) 0.0344(5) Uani 1 1 d D . . . .
C1_9 C 0.5219(3) 0.9152(2) 0.66238(15) 0.0331(7) Uani 1 1 d D . . . .
H1A_9 H 0.533208 0.882773 0.617680 0.040 Uiso 1 1 calc R U . . .
H1B_9 H 0.440283 0.945823 0.656961 0.040 Uiso 1 1 calc R U . . .
C2_9 C 0.4948(3) 0.8499(2) 0.70823(17) 0.0364(7) Uani 1 1 d D . . . .
H2A_9 H 0.482360 0.880891 0.753216 0.044 Uiso 1 1 calc R U . . .
H2B_9 H 0.409392 0.807060 0.690484 0.044 Uiso 1 1 calc R U . . .
O2_9 O 0.60967(19) 0.80506(14) 0.71253(10) 0.0316(5) Uani 1 1 d D . . . .
C3_9 C 0.6213(3) 0.7590(2) 0.77005(17) 0.0353(7) Uani 1 1 d D . . . .
H3A_9 H 0.681462 0.713048 0.761100 0.042 Uiso 1 1 calc R U . . .
H3B_9 H 0.528203 0.728335 0.775526 0.042 Uiso 1 1 calc R U . . .
C4_9 C 0.6791(3) 0.8196(2) 0.83334(16) 0.0351(7) Uani 1 1 d D . . . .
H4A_9 H 0.619806 0.865744 0.843695 0.042 Uiso 1 1 calc R U . . .
H4B_9 H 0.684879 0.785862 0.871150 0.042 Uiso 1 1 calc R U . . .
O3_9 O 0.8118(2) 0.85894(14) 0.82324(9) 0.0301(4) Uani 1 1 d D . . . .
C5_9 C 0.8736(3) 0.9366(2) 0.87335(15) 0.0384(7) Uani 1 1 d D . . . .
H5A_9 H 0.975329 0.947073 0.872219 0.046 Uiso 1 1 calc R U . . .
H5B_9 H 0.856058 0.924367 0.918611 0.046 Uiso 1 1 calc R U . . .
C6_9 C 0.8163(4) 1.0186(2) 0.86132(16) 0.0401(8) Uani 1 1 d D . . . .
H6A_9 H 0.714551 1.009632 0.862554 0.048 Uiso 1 1 calc R U . . .
H6B_9 H 0.859072 1.069943 0.896109 0.048 Uiso 1 1 calc R U . . .
O4_9 O 0.8484(2) 1.03398(14) 0.79698(11) 0.0357(5) Uani 1 1 d D . . . .
C7_9 C 0.7664(3) 1.0954(2) 0.76873(19) 0.0384(7) Uani 1 1 d D . . . .
H7A_9 H 0.815651 1.121439 0.734099 0.046 Uiso 1 1 calc R U . . .
H7B_9 H 0.757109 1.144692 0.804719 0.046 Uiso 1 1 calc R U . . .
C8_9 C 0.6247(4) 1.0490(2) 0.73793(17) 0.0399(7) Uani 1 1 d D . . . .
H8A_9 H 0.573860 1.022541 0.771916 0.048 Uiso 1 1 calc R U . . .
H8B_9 H 0.570560 1.091591 0.719809 0.048 Uiso 1 1 calc R U . . .
O1_10 O 0.9957(4) 1.0061(3) 0.6692(2) 0.0333(9) Uani 0.588(3) 1 d D U P D 1
C1_10 C 1.1270(5) 1.0181(4) 0.7088(3) 0.0304(10) Uani 0.588(3) 1 d D U P D 1
H1A_10 H 1.121226 1.053182 0.753304 0.036 Uiso 0.588(3) 1 calc R U P D 1
H1B_10 H 1.197207 1.052575 0.686778 0.036 Uiso 0.588(3) 1 calc R U P D 1
C2_10 C 1.1731(5) 0.9316(4) 0.7184(3) 0.0307(9) Uani 0.588(3) 1 d D U P D 1
H2A_10 H 1.183108 0.896640 0.674439 0.037 Uiso 0.588(3) 1 calc R U P D 1
H2B_10 H 1.263824 0.942744 0.746609 0.037 Uiso 0.588(3) 1 calc R U P D 1
O2_10 O 1.0699(3) 0.8837(3) 0.7506(3) 0.0260(8) Uani 0.588(3) 1 d D U P D 1
C3_10 C 1.0823(6) 0.7929(4) 0.7495(3) 0.0312(9) Uani 0.588(3) 1 d D U P D 1
H3A_10 H 1.032125 0.770529 0.785277 0.037 Uiso 0.588(3) 1 calc R U P D 1
H3B_10 H 1.181453 0.788015 0.759632 0.037 Uiso 0.588(3) 1 calc R U P D 1
C4_10 C 1.0263(5) 0.7353(4) 0.6835(3) 0.0368(10) Uani 0.588(3) 1 d D U P D 1
H4A_10 H 1.077553 0.754703 0.647062 0.044 Uiso 0.588(3) 1 calc R U P D 1
H4B_10 H 1.034476 0.672270 0.685251 0.044 Uiso 0.588(3) 1 calc R U P D 1
O3_10 O 0.8830(6) 0.7459(3) 0.6723(3) 0.0359(10) Uani 0.588(3) 1 d D U P D 1
C5_10 C 0.8257(7) 0.7177(4) 0.6032(3) 0.0421(11) Uani 0.588(3) 1 d D U P D 1
H5A_10 H 0.723437 0.703023 0.600476 0.050 Uiso 0.588(3) 1 calc R U P D 1
H5B_10 H 0.861549 0.663209 0.584624 0.050 Uiso 0.588(3) 1 calc R U P D 1
C6_10 C 0.8632(6) 0.7898(4) 0.5620(3) 0.0444(11) Uani 0.588(3) 1 d D U P D 1
H6A_10 H 0.965301 0.804919 0.564267 0.053 Uiso 0.588(3) 1 calc R U P D 1
H6B_10 H 0.824554 0.769241 0.514451 0.053 Uiso 0.588(3) 1 calc R U P D 1
O4_10 O 0.8067(7) 0.8649(3) 0.58900(15) 0.0402(10) Uani 0.588(3) 1 d D U P D 1
C7_10 C 0.8582(6) 0.9453(5) 0.5657(3) 0.0430(11) Uani 0.588(3) 1 d D U P D 1
H7A_10 H 0.794304 0.988891 0.575092 0.052 Uiso 0.588(3) 1 calc R U P D 1
H7B_10 H 0.859011 0.932287 0.516448 0.052 Uiso 0.588(3) 1 calc R U P D 1
C8_10 C 1.0026(6) 0.9864(4) 0.5982(3) 0.0410(10) Uani 0.588(3) 1 d D U P D 1
H8A_10 H 1.068597 0.944271 0.588619 0.049 Uiso 0.588(3) 1 calc R U P D 1
H8B_10 H 1.034128 1.041566 0.580658 0.049 Uiso 0.588(3) 1 calc R U P D 1
O1_110 O 0.9598(6) 0.9997(4) 0.6489(3) 0.0369(12) Uani 0.412(3) 1 d D U P D 2
C1_110 C 0.8977(10) 0.9811(6) 0.5808(4) 0.0384(12) Uani 0.412(3) 1 d D U P D 2
H1A_110 H 0.954765 1.016894 0.553612 0.046 Uiso 0.412(3) 1 calc R U P D 2
H1B_110 H 0.804504 0.999009 0.578420 0.046 Uiso 0.412(3) 1 calc R U P D 2
C2_110 C 0.8847(8) 0.8843(6) 0.5517(4) 0.0390(12) Uani 0.412(3) 1 d D U P D 2
H2A_110 H 0.843803 0.873413 0.504132 0.047 Uiso 0.412(3) 1 calc R U P D 2
H2B_110 H 0.976912 0.865044 0.554130 0.047 Uiso 0.412(3) 1 calc R U P D 2
O2_110 O 0.7950(9) 0.8361(4) 0.59144(18) 0.0356(12) Uani 0.412(3) 1 d D U P D 2
C3_110 C 0.7975(9) 0.7429(5) 0.5792(4) 0.0367(12) Uani 0.412(3) 1 d D U P D 2
H3A_110 H 0.802482 0.723539 0.530761 0.044 Uiso 0.412(3) 1 calc R U P D 2
H3B_110 H 0.710253 0.711060 0.590793 0.044 Uiso 0.412(3) 1 calc R U P D 2
C4_110 C 0.9183(9) 0.7182(6) 0.6192(4) 0.0392(12) Uani 0.412(3) 1 d D U P D 2
H4A_110 H 0.914799 0.652798 0.611656 0.047 Uiso 0.412(3) 1 calc R U P D 2
H4B_110 H 1.006765 0.746075 0.605940 0.047 Uiso 0.412(3) 1 calc R U P D 2
O3_110 O 0.9078(9) 0.7504(3) 0.6880(4) 0.0347(12) Uani 0.412(3) 1 d D U P D 2
C5_110 C 1.0354(8) 0.7553(6) 0.7303(4) 0.0343(12) Uani 0.412(3) 1 d D U P D 2
H5A_110 H 1.076613 0.701128 0.716762 0.041 Uiso 0.412(3) 1 calc R U P D 2
H5B_110 H 1.015154 0.756290 0.777291 0.041 Uiso 0.412(3) 1 calc R U P D 2
C6_110 C 1.1394(7) 0.8358(5) 0.7272(4) 0.0360(12) Uani 0.412(3) 1 d D U P D 2
H6A_110 H 1.225400 0.835912 0.756993 0.043 Uiso 0.412(3) 1 calc R U P D 2
H6B_110 H 1.163069 0.835091 0.680727 0.043 Uiso 0.412(3) 1 calc R U P D 2
O4_110 O 1.0798(4) 0.9124(4) 0.7482(4) 0.0334(12) Uani 0.412(3) 1 d D U P D 2
C7_110 C 1.1444(9) 0.9937(6) 0.7311(4) 0.0363(13) Uani 0.412(3) 1 d D U P D 2
H7A_110 H 1.246394 0.997857 0.739817 0.044 Uiso 0.412(3) 1 calc R U P D 2
H7B_110 H 1.116989 1.044362 0.760359 0.044 Uiso 0.412(3) 1 calc R U P D 2
C8_110 C 1.1062(7) 1.0015(6) 0.6587(4) 0.0385(12) Uani 0.412(3) 1 d D U P D 2
H8A_110 H 1.155230 1.057943 0.648642 0.046 Uiso 0.412(3) 1 calc R U P D 2
H8B_110 H 1.132687 0.951296 0.628610 0.046 Uiso 0.412(3) 1 calc R U P D 2
O1_11 O -0.4168(3) 0.02419(17) 0.12983(13) 0.0446(6) Uani 1 1 d . . . . .
C2_11 C -0.4075(5) -0.0665(3) 0.1116(2) 0.0602(12) Uani 1 1 d . . . . .
H2A_11 H -0.499449 -0.099714 0.091177 0.072 Uiso 1 1 calc R U . . .
H2B_11 H -0.379165 -0.091353 0.152147 0.072 Uiso 1 1 calc R U . . .
C3_11 C -0.3084(8) -0.0769(3) 0.0648(3) 0.100(2) Uani 1 1 d . . . . .
H3A_11 H -0.342359 -0.128935 0.029085 0.120 Uiso 1 1 calc R U . . .
H3B_11 H -0.218774 -0.085365 0.087729 0.120 Uiso 1 1 calc R U . . .
C4_11 C -0.2921(4) 0.0075(3) 0.03568(19) 0.0474(9) Uani 1 1 d . . . . .
H4A_11 H -0.356298 0.001981 -0.005953 0.057 Uiso 1 1 calc R U . . .
H4B_11 H -0.195635 0.024304 0.025962 0.057 Uiso 1 1 calc R U . . .
C5_11 C -0.3290(4) 0.0740(3) 0.09158(19) 0.0472(9) Uani 1 1 d . . . . .
H5A_11 H -0.244104 0.105849 0.120306 0.057 Uiso 1 1 calc R U . . .
H5B_11 H -0.378191 0.118278 0.072685 0.057 Uiso 1 1 calc R U . . .
N1_5 N 0.7434(3) 0.54405(16) 0.35877(13) 0.0285(5) Uani 1 1 d . . . . .
C2_5 C 0.8564(3) 0.6010(2) 0.37813(14) 0.0258(6) Uani 1 1 d . . . . .
C3_5 C 0.9560(3) 0.5917(3) 0.43257(17) 0.0403(8) Uani 1 1 d . . . . .
H3_5 H 0.939118 0.535559 0.446991 0.048 Uiso 1 1 calc R U . . .
C4_5 C 1.0696(3) 0.6466(3) 0.46782(18) 0.0489(10) Uani 1 1 d . . . . .
H4_5 H 1.115088 0.622577 0.502708 0.059 Uiso 1 1 calc R U . . .
C5_5 C 1.1280(3) 0.7292(3) 0.46138(16) 0.0447(9) Uani 1 1 d . U . . .
C6_5 C 1.0852(4) 0.7777(3) 0.41329(19) 0.0457(9) Uani 1 1 d . U . . .
H6_5 H 1.136469 0.835825 0.417176 0.055 Uiso 1 1 calc R U . . .
C7_5 C 0.9790(3) 0.7549(2) 0.36003(17) 0.0383(8) Uani 1 1 d . . . . .
H7_5 H 0.973206 0.800081 0.333119 0.046 Uiso 1 1 calc R U . . .
C1_5 C 0.8761(3) 0.6764(2) 0.33763(14) 0.0268(6) Uani 1 1 d . . . . .
N2_5 N 0.7897(2) 0.66567(17) 0.28283(12) 0.0279(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
Na1 N1_1 2.408(3) . ?
Na1 N2_1 2.356(3) . ?
Na1 N1_5 2.380(3) . ?
Na1 N2_5 2.379(3) . ?
Na2 O1_9 2.455(2) . ?
Na2 O2_9 2.4276(19) . ?
Na2 O3_9 2.4304(19) . ?
Na2 O4_9 2.478(2) . ?
Na2 O1_10 2.464(3) . ?
Na2 O2_10 2.438(3) . ?
Na2 O3_10 2.486(3) . ?
Na2 O4_10 2.456(3) . ?
Na2 O1_110 2.458(3) . ?
Na2 O2_110 2.463(3) . ?
Na2 O3_110 2.475(3) . ?
Na2 O4_110 2.439(3) . ?
N1_1 C2_1 1.301(4) . ?
N1_1 C1_2 1.472(4) . ?
C2_1 C3_1 1.450(4) . ?
C2_1 C1_1 1.515(4) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.374(4) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.389(5) . ?
C5_1 C6_1 1.387(5) . ?
C5_1 S1_3 1.782(3) . ?
C5_1 S1B_3 1.779(5) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.373(4) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C1_1 1.442(4) . ?
C1_1 N2_1 1.304(4) . ?
N2_1 C1_4 1.480(5) . ?
N2_1 C1_14 1.479(5) . ?
C1_2 H1_2 1.0000 . ?
C1_2 C2_2 1.521(5) . ?
C1_2 C3_2 1.518(5) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
S1_3 O1_3 1.498(4) . ?
S1_3 C1_3 1.797(3) . ?
S1B_3 O2B_3 1.532(12) . ?
S1B_3 C1_3 1.883(5) . ?
C1_3 C2_3 1.381(4) . ?
C1_3 C6_3 1.379(4) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.388(4) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.375(5) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.381(5) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.384(5) . ?
C6_3 H6_3 0.9500 . ?
C1_4 H1_4 1.0000 . ?
C1_4 C2_4 1.514(13) . ?
C1_4 C3_4 1.533(12) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_14 H1_14 1.0000 . ?
C1_14 C2_14 1.499(11) . ?
C1_14 C3_14 1.532(12) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C1_6 H1_6 1.0000 . ?
C1_6 C2_6 1.505(5) . ?
C1_6 C3_6 1.509(5) . ?
C1_6 N1_5 1.469(4) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
S1_7 O1_7 1.504(4) . ?
S1_7 C1_7 1.809(3) . ?
S1_7 C5_5 1.780(3) . ?
S1B_7 O1B_7 1.530(13) . ?
S1B_7 C1_7 1.895(5) . ?
S1B_7 C5_5 1.897(5) . ?
C1_7 C2_7 1.364(5) . ?
C1_7 C6_7 1.379(5) . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.399(5) . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.373(5) . ?
C4_7 H4_7 0.9500 . ?
C4_7 C5_7 1.353(5) . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.379(5) . ?
C6_7 H6_7 0.9500 . ?
C1_8 H1_8 1.0000 . ?
C1_8 C2_8 1.520(5) . ?
C1_8 C3_8 1.528(5) . ?
C1_8 N2_5 1.465(4) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
O1_9 C1_9 1.457(4) . ?
O1_9 C8_9 1.410(4) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C1_9 C2_9 1.481(4) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C2_9 O2_9 1.404(4) . ?
O2_9 C3_9 1.456(4) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C3_9 C4_9 1.480(5) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C4_9 O3_9 1.401(4) . ?
O3_9 C5_9 1.463(4) . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5B_9 0.9900 . ?
C5_9 C6_9 1.494(5) . ?
C6_9 H6A_9 0.9900 . ?
C6_9 H6B_9 0.9900 . ?
C6_9 O4_9 1.416(4) . ?
O4_9 C7_9 1.469(4) . ?
C7_9 H7A_9 0.9900 . ?
C7_9 H7B_9 0.9900 . ?
C7_9 C8_9 1.500(5) . ?
C8_9 H8A_9 0.9900 . ?
C8_9 H8B_9 0.9900 . ?
O1_10 C1_10 1.425(6) . ?
O1_10 C8_10 1.435(6) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C1_10 C2_10 1.497(7) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C2_10 O2_10 1.432(6) . ?
O2_10 C3_10 1.415(6) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C3_10 C4_10 1.498(7) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C4_10 O3_10 1.437(7) . ?
O3_10 C5_10 1.438(7) . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5B_10 0.9900 . ?
C5_10 C6_10 1.511(8) . ?
C6_10 H6A_10 0.9900 . ?
C6_10 H6B_10 0.9900 . ?
C6_10 O4_10 1.409(7) . ?
O4_10 C7_10 1.431(8) . ?
C7_10 H7A_10 0.9900 . ?
C7_10 H7B_10 0.9900 . ?
C7_10 C8_10 1.511(8) . ?
C8_10 H8A_10 0.9900 . ?
C8_10 H8B_10 0.9900 . ?
O1_110 C1_110 1.426(9) . ?
O1_110 C8_110 1.425(8) . ?
C1_110 H1A_110 0.9900 . ?
C1_110 H1B_110 0.9900 . ?
C1_110 C2_110 1.498(10) . ?
C2_110 H2A_110 0.9900 . ?
C2_110 H2B_110 0.9900 . ?
C2_110 O2_110 1.449(8) . ?
O2_110 C3_110 1.421(9) . ?
C3_110 H3A_110 0.9900 . ?
C3_110 H3B_110 0.9900 . ?
C3_110 C4_110 1.498(9) . ?
C4_110 H4A_110 0.9900 . ?
C4_110 H4B_110 0.9900 . ?
C4_110 O3_110 1.427(9) . ?
O3_110 C5_110 1.435(9) . ?
C5_110 H5A_110 0.9900 . ?
C5_110 H5B_110 0.9900 . ?
C5_110 C6_110 1.500(9) . ?
C6_110 H6A_110 0.9900 . ?
C6_110 H6B_110 0.9900 . ?
C6_110 O4_110 1.415(8) . ?
O4_110 C7_110 1.425(9) . ?
C7_110 H7A_110 0.9900 . ?
C7_110 H7B_110 0.9900 . ?
C7_110 C8_110 1.507(9) . ?
C8_110 H8A_110 0.9900 . ?
C8_110 H8B_110 0.9900 . ?
O1_11 C2_11 1.406(5) . ?
O1_11 C5_11 1.430(4) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C2_11 C3_11 1.429(6) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C3_11 C4_11 1.499(6) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C4_11 C5_11 1.514(5) . ?
C5_11 H5A_11 0.9900 . ?
C5_11 H5B_11 0.9900 . ?
N1_5 C2_5 1.299(4) . ?
C2_5 C3_5 1.441(4) . ?
C2_5 C1_5 1.519(4) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.367(5) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.347(6) . ?
C5_5 C6_5 1.383(6) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.395(5) . ?
C7_5 H7_5 0.9500 . ?
C7_5 C1_5 1.445(4) . ?
C1_5 N2_5 1.307(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 Na1 N1_1 69.17(8) . . ?
N2_1 Na1 N1_5 125.57(10) . . ?
N2_1 Na1 N2_5 126.25(10) . . ?
N1_5 Na1 N1_1 138.10(10) . . ?
N2_5 Na1 N1_1 141.66(10) . . ?
N2_5 Na1 N1_5 66.63(9) . . ?
O1_9 Na2 O4_9 69.28(8) . . ?
O1_9 Na2 O1_10 89.41(13) . . ?
O1_9 Na2 O3_10 135.43(13) . . ?
O1_9 Na2 O4_10 79.85(16) . . ?
O1_9 Na2 O1_110 82.17(18) . . ?
O1_9 Na2 O2_110 84.9(2) . . ?
O1_9 Na2 O3_110 143.62(19) . . ?
O2_9 Na2 O1_9 70.88(8) . . ?
O2_9 Na2 O3_9 70.15(8) . . ?
O2_9 Na2 O4_9 108.72(8) . . ?
O2_9 Na2 O1_10 154.65(12) . . ?
O2_9 Na2 O2_10 133.11(12) . . ?
O2_9 Na2 O3_10 77.90(15) . . ?
O2_9 Na2 O4_10 90.11(15) . . ?
O2_9 Na2 O1_110 143.14(16) . . ?
O2_9 Na2 O2_110 83.0(2) . . ?
O2_9 Na2 O3_110 81.9(2) . . ?
O2_9 Na2 O4_110 143.35(18) . . ?
O3_9 Na2 O1_9 108.02(8) . . ?
O3_9 Na2 O4_9 69.60(8) . . ?
O3_9 Na2 O1_10 133.07(12) . . ?
O3_9 Na2 O2_10 77.58(14) . . ?
O3_9 Na2 O3_10 89.62(15) . . ?
O3_9 Na2 O4_10 153.88(14) . . ?
O3_9 Na2 O1_110 144.38(17) . . ?
O3_9 Na2 O2_110 143.40(17) . . ?
O3_9 Na2 O3_110 83.8(2) . . ?
O3_9 Na2 O4_110 83.0(2) . . ?
O4_9 Na2 O3_10 153.29(14) . . ?
O1_10 Na2 O4_9 77.29(13) . . ?
O1_10 Na2 O3_10 108.1(2) . . ?
O2_10 Na2 O1_9 153.85(12) . . ?
O2_10 Na2 O4_9 90.00(14) . . ?
O2_10 Na2 O1_10 69.96(15) . . ?
O2_10 Na2 O3_10 68.61(16) . . ?
O2_10 Na2 O4_10 106.6(2) . . ?
O4_10 Na2 O4_9 135.01(14) . . ?
O4_10 Na2 O1_10 70.30(17) . . ?
O4_10 Na2 O3_10 69.04(18) . . ?
O1_110 Na2 O4_9 83.42(18) . . ?
O1_110 Na2 O2_110 69.7(2) . . ?
O1_110 Na2 O3_110 108.5(3) . . ?
O2_110 Na2 O4_9 145.09(18) . . ?
O2_110 Na2 O3_110 67.8(2) . . ?
O3_110 Na2 O4_9 144.76(18) . . ?
O4_110 Na2 O1_9 143.49(17) . . ?
O4_110 Na2 O4_9 83.29(19) . . ?
O4_110 Na2 O1_110 70.8(2) . . ?
O4_110 Na2 O2_110 107.2(3) . . ?
O4_110 Na2 O3_110 70.5(2) . . ?
C2_1 N1_1 Na1 115.46(18) . . ?
C2_1 N1_1 C1_2 119.5(2) . . ?
C1_2 N1_1 Na1 121.98(19) . . ?
N1_1 C2_1 C3_1 124.1(3) . . ?
N1_1 C2_1 C1_1 115.6(2) . . ?
C3_1 C2_1 C1_1 120.2(2) . . ?
C2_1 C3_1 H3_1 114.2 . . ?
C4_1 C3_1 C2_1 131.7(3) . . ?
C4_1 C3_1 H3_1 114.2 . . ?
C3_1 C4_1 H4_1 115.0 . . ?
C3_1 C4_1 C5_1 129.9(3) . . ?
C5_1 C4_1 H4_1 115.0 . . ?
C4_1 C5_1 S1_3 121.8(2) . . ?
C4_1 C5_1 S1B_3 101.0(3) . . ?
C6_1 C5_1 C4_1 126.3(3) . . ?
C6_1 C5_1 S1_3 111.9(2) . . ?
C6_1 C5_1 S1B_3 131.9(3) . . ?
C5_1 C6_1 H6_1 115.3 . . ?
C7_1 C6_1 C5_1 129.3(3) . . ?
C7_1 C6_1 H6_1 115.3 . . ?
C6_1 C7_1 H7_1 114.2 . . ?
C6_1 C7_1 C1_1 131.7(3) . . ?
C1_1 C7_1 H7_1 114.2 . . ?
C7_1 C1_1 C2_1 121.0(2) . . ?
N2_1 C1_1 C2_1 115.2(2) . . ?
N2_1 C1_1 C7_1 123.7(3) . . ?
C1_1 N2_1 Na1 117.89(19) . . ?
C1_1 N2_1 C1_4 118.5(6) . . ?
C1_1 N2_1 C1_14 119.9(5) . . ?
C1_4 N2_1 Na1 119.8(5) . . ?
C1_14 N2_1 Na1 120.8(5) . . ?
N1_1 C1_2 H1_2 109.0 . . ?
N1_1 C1_2 C2_2 108.2(3) . . ?
N1_1 C1_2 C3_2 110.1(3) . . ?
C2_2 C1_2 H1_2 109.0 . . ?
C3_2 C1_2 H1_2 109.0 . . ?
C3_2 C1_2 C2_2 111.6(3) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C5_1 S1_3 C1_3 101.66(14) . . ?
O1_3 S1_3 C5_1 108.05(19) . . ?
O1_3 S1_3 C1_3 103.35(18) . . ?
C5_1 S1B_3 C1_3 98.5(2) . . ?
O2B_3 S1B_3 C5_1 100.2(5) . . ?
O2B_3 S1B_3 C1_3 101.5(5) . . ?
C2_3 C1_3 S1_3 120.8(2) . . ?
C2_3 C1_3 S1B_3 107.9(3) . . ?
C6_3 C1_3 S1_3 118.0(2) . . ?
C6_3 C1_3 S1B_3 130.8(3) . . ?
C6_3 C1_3 C2_3 120.6(3) . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C1_3 C2_3 C3_3 119.5(3) . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C4_3 C3_3 C2_3 120.3(3) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 C5_3 119.8(3) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C4_3 C5_3 C6_3 120.5(3) . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C1_3 C6_3 C5_3 119.4(3) . . ?
C1_3 C6_3 H6_3 120.3 . . ?
C5_3 C6_3 H6_3 120.3 . . ?
N2_1 C1_4 H1_4 109.7 . . ?
N2_1 C1_4 C2_4 108.8(8) . . ?
N2_1 C1_4 C3_4 109.7(8) . . ?
C2_4 C1_4 H1_4 109.7 . . ?
C2_4 C1_4 C3_4 109.3(9) . . ?
C3_4 C1_4 H1_4 109.7 . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
N2_1 C1_14 H1_14 110.4 . . ?
N2_1 C1_14 C2_14 107.9(7) . . ?
N2_1 C1_14 C3_14 107.4(7) . . ?
C2_14 C1_14 H1_14 110.4 . . ?
C2_14 C1_14 C3_14 110.3(8) . . ?
C3_14 C1_14 H1_14 110.4 . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
C1_14 C3_14 H3A_14 109.5 . . ?
C1_14 C3_14 H3B_14 109.5 . . ?
C1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C2_6 C1_6 H1_6 109.0 . . ?
C2_6 C1_6 C3_6 110.9(4) . . ?
C3_6 C1_6 H1_6 109.0 . . ?
N1_5 C1_6 H1_6 109.0 . . ?
N1_5 C1_6 C2_6 109.0(3) . . ?
N1_5 C1_6 C3_6 110.1(3) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
O1_7 S1_7 C1_7 103.0(2) . . ?
O1_7 S1_7 C5_5 107.3(2) . . ?
C5_5 S1_7 C1_7 100.46(15) . . ?
O1B_7 S1B_7 C1_7 96.3(5) . . ?
O1B_7 S1B_7 C5_5 91.5(5) . . ?
C1_7 S1B_7 C5_5 93.3(2) . . ?
C2_7 C1_7 S1_7 125.4(3) . . ?
C2_7 C1_7 S1B_7 96.9(3) . . ?
C2_7 C1_7 C6_7 120.6(3) . . ?
C6_7 C1_7 S1_7 113.8(3) . . ?
C6_7 C1_7 S1B_7 141.8(3) . . ?
C1_7 C2_7 H2_7 120.2 . . ?
C1_7 C2_7 C3_7 119.6(3) . . ?
C3_7 C2_7 H2_7 120.2 . . ?
C2_7 C3_7 H3_7 120.4 . . ?
C4_7 C3_7 C2_7 119.2(3) . . ?
C4_7 C3_7 H3_7 120.4 . . ?
C3_7 C4_7 H4_7 119.5 . . ?
C5_7 C4_7 C3_7 120.9(3) . . ?
C5_7 C4_7 H4_7 119.5 . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C4_7 C5_7 C6_7 120.4(3) . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C1_7 C6_7 C5_7 119.5(3) . . ?
C1_7 C6_7 H6_7 120.3 . . ?
C5_7 C6_7 H6_7 120.3 . . ?
C2_8 C1_8 H1_8 109.1 . . ?
C2_8 C1_8 C3_8 110.1(3) . . ?
C3_8 C1_8 H1_8 109.1 . . ?
N2_5 C1_8 H1_8 109.1 . . ?
N2_5 C1_8 C2_8 108.0(3) . . ?
N2_5 C1_8 C3_8 111.4(3) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C1_9 O1_9 Na2 105.54(17) . . ?
C8_9 O1_9 Na2 115.42(19) . . ?
C8_9 O1_9 C1_9 113.8(2) . . ?
O1_9 C1_9 H1A_9 108.9 . . ?
O1_9 C1_9 H1B_9 108.9 . . ?
O1_9 C1_9 C2_9 113.5(2) . . ?
H1A_9 C1_9 H1B_9 107.7 . . ?
C2_9 C1_9 H1A_9 108.9 . . ?
C2_9 C1_9 H1B_9 108.9 . . ?
C1_9 C2_9 H2A_9 110.2 . . ?
C1_9 C2_9 H2B_9 110.2 . . ?
H2A_9 C2_9 H2B_9 108.5 . . ?
O2_9 C2_9 C1_9 107.4(3) . . ?
O2_9 C2_9 H2A_9 110.2 . . ?
O2_9 C2_9 H2B_9 110.2 . . ?
C2_9 O2_9 Na2 114.63(18) . . ?
C2_9 O2_9 C3_9 114.5(2) . . ?
C3_9 O2_9 Na2 107.42(17) . . ?
O2_9 C3_9 H3A_9 109.0 . . ?
O2_9 C3_9 H3B_9 109.0 . . ?
O2_9 C3_9 C4_9 113.0(3) . . ?
H3A_9 C3_9 H3B_9 107.8 . . ?
C4_9 C3_9 H3A_9 109.0 . . ?
C4_9 C3_9 H3B_9 109.0 . . ?
C3_9 C4_9 H4A_9 110.5 . . ?
C3_9 C4_9 H4B_9 110.5 . . ?
H4A_9 C4_9 H4B_9 108.6 . . ?
O3_9 C4_9 C3_9 106.4(2) . . ?
O3_9 C4_9 H4A_9 110.5 . . ?
O3_9 C4_9 H4B_9 110.5 . . ?
C4_9 O3_9 Na2 115.20(17) . . ?
C4_9 O3_9 C5_9 114.9(2) . . ?
C5_9 O3_9 Na2 108.34(18) . . ?
O3_9 C5_9 H5A_9 109.2 . . ?
O3_9 C5_9 H5B_9 109.2 . . ?
O3_9 C5_9 C6_9 112.1(2) . . ?
H5A_9 C5_9 H5B_9 107.9 . . ?
C6_9 C5_9 H5A_9 109.2 . . ?
C6_9 C5_9 H5B_9 109.2 . . ?
C5_9 C6_9 H6A_9 110.4 . . ?
C5_9 C6_9 H6B_9 110.4 . . ?
H6A_9 C6_9 H6B_9 108.6 . . ?
O4_9 C6_9 C5_9 106.4(3) . . ?
O4_9 C6_9 H6A_9 110.4 . . ?
O4_9 C6_9 H6B_9 110.4 . . ?
C6_9 O4_9 Na2 114.79(18) . . ?
C6_9 O4_9 C7_9 113.4(2) . . ?
C7_9 O4_9 Na2 108.56(18) . . ?
O4_9 C7_9 H7A_9 109.3 . . ?
O4_9 C7_9 H7B_9 109.3 . . ?
O4_9 C7_9 C8_9 111.6(3) . . ?
H7A_9 C7_9 H7B_9 108.0 . . ?
C8_9 C7_9 H7A_9 109.3 . . ?
C8_9 C7_9 H7B_9 109.3 . . ?
O1_9 C8_9 C7_9 106.6(3) . . ?
O1_9 C8_9 H8A_9 110.4 . . ?
O1_9 C8_9 H8B_9 110.4 . . ?
C7_9 C8_9 H8A_9 110.4 . . ?
C7_9 C8_9 H8B_9 110.4 . . ?
H8A_9 C8_9 H8B_9 108.6 . . ?
C1_10 O1_10 Na2 108.8(3) . . ?
C1_10 O1_10 C8_10 113.9(4) . . ?
C8_10 O1_10 Na2 114.3(3) . . ?
O1_10 C1_10 H1A_10 109.1 . . ?
O1_10 C1_10 H1B_10 109.1 . . ?
O1_10 C1_10 C2_10 112.6(5) . . ?
H1A_10 C1_10 H1B_10 107.8 . . ?
C2_10 C1_10 H1A_10 109.1 . . ?
C2_10 C1_10 H1B_10 109.1 . . ?
C1_10 C2_10 H2A_10 110.2 . . ?
C1_10 C2_10 H2B_10 110.2 . . ?
H2A_10 C2_10 H2B_10 108.5 . . ?
O2_10 C2_10 C1_10 107.7(4) . . ?
O2_10 C2_10 H2A_10 110.2 . . ?
O2_10 C2_10 H2B_10 110.2 . . ?
C2_10 O2_10 Na2 114.4(3) . . ?
C3_10 O2_10 Na2 110.2(3) . . ?
C3_10 O2_10 C2_10 114.1(4) . . ?
O2_10 C3_10 H3A_10 108.9 . . ?
O2_10 C3_10 H3B_10 108.9 . . ?
O2_10 C3_10 C4_10 113.2(5) . . ?
H3A_10 C3_10 H3B_10 107.8 . . ?
C4_10 C3_10 H3A_10 108.9 . . ?
C4_10 C3_10 H3B_10 108.9 . . ?
C3_10 C4_10 H4A_10 110.6 . . ?
C3_10 C4_10 H4B_10 110.6 . . ?
H4A_10 C4_10 H4B_10 108.7 . . ?
O3_10 C4_10 C3_10 105.7(4) . . ?
O3_10 C4_10 H4A_10 110.6 . . ?
O3_10 C4_10 H4B_10 110.6 . . ?
C4_10 O3_10 Na2 115.3(3) . . ?
C4_10 O3_10 C5_10 112.4(5) . . ?
C5_10 O3_10 Na2 109.4(4) . . ?
O3_10 C5_10 H5A_10 109.4 . . ?
O3_10 C5_10 H5B_10 109.4 . . ?
O3_10 C5_10 C6_10 111.0(5) . . ?
H5A_10 C5_10 H5B_10 108.0 . . ?
C6_10 C5_10 H5A_10 109.4 . . ?
C6_10 C5_10 H5B_10 109.4 . . ?
C5_10 C6_10 H6A_10 110.2 . . ?
C5_10 C6_10 H6B_10 110.2 . . ?
H6A_10 C6_10 H6B_10 108.5 . . ?
O4_10 C6_10 C5_10 107.5(5) . . ?
O4_10 C6_10 H6A_10 110.2 . . ?
O4_10 C6_10 H6B_10 110.2 . . ?
C6_10 O4_10 Na2 114.8(4) . . ?
C6_10 O4_10 C7_10 114.4(5) . . ?
C7_10 O4_10 Na2 107.4(3) . . ?
O4_10 C7_10 H7A_10 109.0 . . ?
O4_10 C7_10 H7B_10 109.0 . . ?
O4_10 C7_10 C8_10 113.0(5) . . ?
H7A_10 C7_10 H7B_10 107.8 . . ?
C8_10 C7_10 H7A_10 109.0 . . ?
C8_10 C7_10 H7B_10 109.0 . . ?
O1_10 C8_10 C7_10 107.1(4) . . ?
O1_10 C8_10 H8A_10 110.3 . . ?
O1_10 C8_10 H8B_10 110.3 . . ?
C7_10 C8_10 H8A_10 110.3 . . ?
C7_10 C8_10 H8B_10 110.3 . . ?
H8A_10 C8_10 H8B_10 108.6 . . ?
C1_110 O1_110 Na2 108.5(4) . . ?
C8_110 O1_110 Na2 113.0(4) . . ?
C8_110 O1_110 C1_110 115.8(7) . . ?
O1_110 C1_110 H1A_110 109.2 . . ?
O1_110 C1_110 H1B_110 109.2 . . ?
O1_110 C1_110 C2_110 111.9(7) . . ?
H1A_110 C1_110 H1B_110 107.9 . . ?
C2_110 C1_110 H1A_110 109.2 . . ?
C2_110 C1_110 H1B_110 109.2 . . ?
C1_110 C2_110 H2A_110 110.4 . . ?
C1_110 C2_110 H2B_110 110.4 . . ?
H2A_110 C2_110 H2B_110 108.6 . . ?
O2_110 C2_110 C1_110 106.6(6) . . ?
O2_110 C2_110 H2A_110 110.4 . . ?
O2_110 C2_110 H2B_110 110.4 . . ?
C2_110 O2_110 Na2 113.9(4) . . ?
C3_110 O2_110 Na2 112.1(5) . . ?
C3_110 O2_110 C2_110 112.6(7) . . ?
O2_110 C3_110 H3A_110 109.2 . . ?
O2_110 C3_110 H3B_110 109.2 . . ?
O2_110 C3_110 C4_110 112.0(7) . . ?
H3A_110 C3_110 H3B_110 107.9 . . ?
C4_110 C3_110 H3A_110 109.2 . . ?
C4_110 C3_110 H3B_110 109.2 . . ?
C3_110 C4_110 H4A_110 110.4 . . ?
C3_110 C4_110 H4B_110 110.4 . . ?
H4A_110 C4_110 H4B_110 108.6 . . ?
O3_110 C4_110 C3_110 106.5(6) . . ?
O3_110 C4_110 H4A_110 110.4 . . ?
O3_110 C4_110 H4B_110 110.4 . . ?
C4_110 O3_110 Na2 116.1(5) . . ?
C4_110 O3_110 C5_110 112.5(7) . . ?
C5_110 O3_110 Na2 106.8(4) . . ?
O3_110 C5_110 H5A_110 108.9 . . ?
O3_110 C5_110 H5B_110 108.9 . . ?
O3_110 C5_110 C6_110 113.3(7) . . ?
H5A_110 C5_110 H5B_110 107.7 . . ?
C6_110 C5_110 H5A_110 108.9 . . ?
C6_110 C5_110 H5B_110 108.9 . . ?
C5_110 C6_110 H6A_110 110.1 . . ?
C5_110 C6_110 H6B_110 110.1 . . ?
H6A_110 C6_110 H6B_110 108.4 . . ?
O4_110 C6_110 C5_110 108.0(6) . . ?
O4_110 C6_110 H6A_110 110.1 . . ?
O4_110 C6_110 H6B_110 110.1 . . ?
C6_110 O4_110 Na2 114.4(4) . . ?
C6_110 O4_110 C7_110 116.2(7) . . ?
C7_110 O4_110 Na2 107.3(5) . . ?
O4_110 C7_110 H7A_110 109.0 . . ?
O4_110 C7_110 H7B_110 109.0 . . ?
O4_110 C7_110 C8_110 112.8(7) . . ?
H7A_110 C7_110 H7B_110 107.8 . . ?
C8_110 C7_110 H7A_110 109.0 . . ?
C8_110 C7_110 H7B_110 109.0 . . ?
O1_110 C8_110 C7_110 107.4(6) . . ?
O1_110 C8_110 H8A_110 110.2 . . ?
O1_110 C8_110 H8B_110 110.2 . . ?
C7_110 C8_110 H8A_110 110.2 . . ?
C7_110 C8_110 H8B_110 110.2 . . ?
H8A_110 C8_110 H8B_110 108.5 . . ?
C2_11 O1_11 C5_11 108.2(3) . . ?
O1_11 C2_11 H2A_11 109.7 . . ?
O1_11 C2_11 H2B_11 109.7 . . ?
O1_11 C2_11 C3_11 110.0(4) . . ?
H2A_11 C2_11 H2B_11 108.2 . . ?
C3_11 C2_11 H2A_11 109.7 . . ?
C3_11 C2_11 H2B_11 109.7 . . ?
C2_11 C3_11 H3A_11 110.6 . . ?
C2_11 C3_11 H3B_11 110.6 . . ?
C2_11 C3_11 C4_11 105.6(4) . . ?
H3A_11 C3_11 H3B_11 108.8 . . ?
C4_11 C3_11 H3A_11 110.6 . . ?
C4_11 C3_11 H3B_11 110.6 . . ?
C3_11 C4_11 H4A_11 111.4 . . ?
C3_11 C4_11 H4B_11 111.4 . . ?
C3_11 C4_11 C5_11 102.1(3) . . ?
H4A_11 C4_11 H4B_11 109.2 . . ?
C5_11 C4_11 H4A_11 111.4 . . ?
C5_11 C4_11 H4B_11 111.4 . . ?
O1_11 C5_11 C4_11 106.7(3) . . ?
O1_11 C5_11 H5A_11 110.4 . . ?
O1_11 C5_11 H5B_11 110.4 . . ?
C4_11 C5_11 H5A_11 110.4 . . ?
C4_11 C5_11 H5B_11 110.4 . . ?
H5A_11 C5_11 H5B_11 108.6 . . ?
C1_6 N1_5 Na1 117.62(19) . . ?
C2_5 N1_5 Na1 121.8(2) . . ?
C2_5 N1_5 C1_6 120.1(3) . . ?
N1_5 C2_5 C3_5 122.4(3) . . ?
N1_5 C2_5 C1_5 114.5(2) . . ?
C3_5 C2_5 C1_5 123.1(3) . . ?
C2_5 C3_5 H3_5 113.3 . . ?
C4_5 C3_5 C2_5 133.5(4) . . ?
C4_5 C3_5 H3_5 113.3 . . ?
C3_5 C4_5 H4_5 114.6 . . ?
C5_5 C4_5 C3_5 130.8(4) . . ?
C5_5 C4_5 H4_5 114.6 . . ?
C4_5 C5_5 S1_7 113.1(3) . . ?
C4_5 C5_5 S1B_7 141.6(3) . . ?
C4_5 C5_5 C6_5 126.1(3) . . ?
C6_5 C5_5 S1_7 120.7(3) . . ?
C6_5 C5_5 S1B_7 90.8(3) . . ?
C5_5 C6_5 H6_5 114.8 . . ?
C5_5 C6_5 C7_5 130.4(3) . . ?
C7_5 C6_5 H6_5 114.8 . . ?
C6_5 C7_5 H7_5 113.6 . . ?
C6_5 C7_5 C1_5 132.8(4) . . ?
C1_5 C7_5 H7_5 113.6 . . ?
C7_5 C1_5 C2_5 122.0(3) . . ?
N2_5 C1_5 C2_5 114.7(2) . . ?
N2_5 C1_5 C7_5 123.2(3) . . ?
C1_8 N2_5 Na1 118.17(19) . . ?
C1_5 N2_5 Na1 121.5(2) . . ?
C1_5 N2_5 C1_8 120.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 N1_1 C2_1 C3_1 151.4(2) . . . . ?
Na1 N1_1 C2_1 C1_1 -24.2(3) . . . . ?
Na1 N1_1 C1_2 C2_2 57.4(3) . . . . ?
Na1 N1_1 C1_2 C3_2 -64.8(3) . . . . ?
Na1 N2_1 C1_4 C2_4 123.2(7) . . . . ?
Na1 N2_1 C1_4 C3_4 3.6(12) . . . . ?
Na1 N2_1 C1_14 C2_14 -67.4(9) . . . . ?
Na1 N2_1 C1_14 C3_14 51.5(9) . . . . ?
Na1 N1_5 C2_5 C3_5 -169.8(2) . . . . ?
Na1 N1_5 C2_5 C1_5 8.9(3) . . . . ?
Na2 O1_9 C1_9 C2_9 50.8(3) . . . . ?
Na2 O1_9 C8_9 C7_9 42.1(3) . . . . ?
Na2 O2_9 C3_9 C4_9 49.8(3) . . . . ?
Na2 O3_9 C5_9 C6_9 52.0(3) . . . . ?
Na2 O4_9 C7_9 C8_9 48.2(3) . . . . ?
Na2 O1_10 C1_10 C2_10 48.3(5) . . . . ?
Na2 O1_10 C8_10 C7_10 35.0(6) . . . . ?
Na2 O2_10 C3_10 C4_10 51.6(5) . . . . ?
Na2 O3_10 C5_10 C6_10 47.9(6) . . . . ?
Na2 O4_10 C7_10 C8_10 52.4(7) . . . . ?
Na2 O1_110 C1_110 C2_110 -52.4(8) . . . . ?
Na2 O1_110 C8_110 C7_110 -37.0(8) . . . . ?
Na2 O2_110 C3_110 C4_110 -46.9(9) . . . . ?
Na2 O3_110 C5_110 C6_110 -49.6(8) . . . . ?
Na2 O4_110 C7_110 C8_110 -51.6(8) . . . . ?
N1_1 C2_1 C3_1 C4_1 161.6(3) . . . . ?
N1_1 C2_1 C1_1 C7_1 -144.7(3) . . . . ?
N1_1 C2_1 C1_1 N2_1 30.6(4) . . . . ?
C2_1 N1_1 C1_2 C2_2 -143.4(3) . . . . ?
C2_1 N1_1 C1_2 C3_2 94.5(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -3.7(6) . . . . ?
C2_1 C1_1 N2_1 Na1 -20.9(3) . . . . ?
C2_1 C1_1 N2_1 C1_4 -178.9(6) . . . . ?
C2_1 C1_1 N2_1 C1_14 172.6(6) . . . . ?
C3_1 C2_1 C1_1 C7_1 39.5(4) . . . . ?
C3_1 C2_1 C1_1 N2_1 -145.2(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 6.6(5) . . . . ?
C3_1 C4_1 C5_1 S1_3 -174.7(3) . . . . ?
C3_1 C4_1 C5_1 S1B_3 177.1(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 7.6(5) . . . . ?
C4_1 C5_1 S1_3 O1_3 -46.2(3) . . . . ?
C4_1 C5_1 S1_3 C1_3 62.1(3) . . . . ?
C4_1 C5_1 S1B_3 O2B_3 -165.4(5) . . . . ?
C4_1 C5_1 S1B_3 C1_3 91.2(4) . . . . ?
C5_1 C6_1 C7_1 C1_1 -0.7(6) . . . . ?
C5_1 S1_3 C1_3 C2_3 -134.9(3) . . . . ?
C5_1 S1_3 C1_3 C6_3 54.7(3) . . . . ?
C5_1 S1B_3 C1_3 C2_3 -153.7(3) . . . . ?
C5_1 S1B_3 C1_3 C6_3 16.3(6) . . . . ?
C6_1 C5_1 S1_3 O1_3 132.6(3) . . . . ?
C6_1 C5_1 S1_3 C1_3 -119.0(2) . . . . ?
C6_1 C5_1 S1B_3 O2B_3 4.3(6) . . . . ?
C6_1 C5_1 S1B_3 C1_3 -99.1(4) . . . . ?
C6_1 C7_1 C1_1 C2_1 -27.5(5) . . . . ?
C6_1 C7_1 C1_1 N2_1 157.6(3) . . . . ?
C7_1 C1_1 N2_1 Na1 154.3(2) . . . . ?
C7_1 C1_1 N2_1 C1_4 -3.7(7) . . . . ?
C7_1 C1_1 N2_1 C1_14 -12.2(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -23.0(5) . . . . ?
C1_1 N2_1 C1_4 C2_4 -79.2(10) . . . . ?
C1_1 N2_1 C1_4 C3_4 161.2(7) . . . . ?
C1_1 N2_1 C1_14 C2_14 98.7(8) . . . . ?
C1_1 N2_1 C1_14 C3_14 -142.4(6) . . . . ?
C1_2 N1_1 C2_1 C3_1 -9.2(4) . . . . ?
C1_2 N1_1 C2_1 C1_1 175.2(3) . . . . ?
S1_3 C5_1 C6_1 C7_1 -171.2(3) . . . . ?
S1_3 C1_3 C2_3 C3_3 -169.8(2) . . . . ?
S1_3 C1_3 C6_3 C5_3 170.2(3) . . . . ?
O1_3 S1_3 C1_3 C2_3 -22.9(3) . . . . ?
O1_3 S1_3 C1_3 C6_3 166.7(3) . . . . ?
S1B_3 C5_1 C6_1 C7_1 -159.8(3) . . . . ?
S1B_3 C1_3 C2_3 C3_3 171.6(3) . . . . ?
S1B_3 C1_3 C6_3 C5_3 -169.1(4) . . . . ?
O2B_3 S1B_3 C1_3 C2_3 104.0(5) . . . . ?
O2B_3 S1B_3 C1_3 C6_3 -86.0(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.2(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.5(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.7(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.4(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.4(5) . . . . ?
C1_6 N1_5 C2_5 C3_5 2.1(4) . . . . ?
C1_6 N1_5 C2_5 C1_5 -179.3(3) . . . . ?
C2_6 C1_6 N1_5 Na1 10.4(4) . . . . ?
C2_6 C1_6 N1_5 C2_5 -161.8(4) . . . . ?
C3_6 C1_6 N1_5 Na1 -111.4(3) . . . . ?
C3_6 C1_6 N1_5 C2_5 76.4(4) . . . . ?
S1_7 C1_7 C2_7 C3_7 175.4(3) . . . . ?
S1_7 C1_7 C6_7 C5_7 -176.1(3) . . . . ?
S1_7 C5_5 C6_5 C7_5 -179.6(3) . . . . ?
O1_7 S1_7 C1_7 C2_7 -5.7(4) . . . . ?
O1_7 S1_7 C1_7 C6_7 169.4(3) . . . . ?
O1_7 S1_7 C5_5 C4_5 -129.8(3) . . . . ?
O1_7 S1_7 C5_5 C6_5 48.0(3) . . . . ?
S1B_7 C1_7 C2_7 C3_7 -171.2(3) . . . . ?
S1B_7 C1_7 C6_7 C5_7 166.1(4) . . . . ?
S1B_7 C5_5 C6_5 C7_5 -170.5(4) . . . . ?
O1B_7 S1B_7 C1_7 C2_7 -131.6(5) . . . . ?
O1B_7 S1B_7 C1_7 C6_7 59.8(6) . . . . ?
O1B_7 S1B_7 C5_5 C4_5 0.6(7) . . . . ?
O1B_7 S1B_7 C5_5 C6_5 165.4(5) . . . . ?
C1_7 S1_7 C5_5 C4_5 122.9(3) . . . . ?
C1_7 S1_7 C5_5 C6_5 -59.3(3) . . . . ?
C1_7 S1B_7 C5_5 C4_5 97.0(5) . . . . ?
C1_7 S1B_7 C5_5 C6_5 -98.2(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.1(6) . . . . ?
C2_7 C1_7 C6_7 C5_7 -0.8(5) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.3(6) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.2(6) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.4(5) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.7(5) . . . . ?
C2_8 C1_8 N2_5 Na1 10.2(4) . . . . ?
C2_8 C1_8 N2_5 C1_5 -163.8(3) . . . . ?
C3_8 C1_8 N2_5 Na1 -110.9(3) . . . . ?
C3_8 C1_8 N2_5 C1_5 75.1(4) . . . . ?
O1_9 C1_9 C2_9 O2_9 -61.1(3) . . . . ?
C1_9 O1_9 C8_9 C7_9 164.4(3) . . . . ?
C1_9 C2_9 O2_9 Na2 37.1(3) . . . . ?
C1_9 C2_9 O2_9 C3_9 162.0(3) . . . . ?
C2_9 O2_9 C3_9 C4_9 -78.7(3) . . . . ?
O2_9 C3_9 C4_9 O3_9 -60.4(3) . . . . ?
C3_9 C4_9 O3_9 Na2 38.9(3) . . . . ?
C3_9 C4_9 O3_9 C5_9 165.8(2) . . . . ?
C4_9 O3_9 C5_9 C6_9 -78.4(3) . . . . ?
O3_9 C5_9 C6_9 O4_9 -60.6(3) . . . . ?
C5_9 C6_9 O4_9 Na2 37.6(3) . . . . ?
C5_9 C6_9 O4_9 C7_9 163.2(3) . . . . ?
C6_9 O4_9 C7_9 C8_9 -80.7(3) . . . . ?
O4_9 C7_9 C8_9 O1_9 -60.9(3) . . . . ?
C8_9 O1_9 C1_9 C2_9 -76.7(3) . . . . ?
O1_10 C1_10 C2_10 O2_10 -59.1(6) . . . . ?
C1_10 O1_10 C8_10 C7_10 160.9(5) . . . . ?
C1_10 C2_10 O2_10 Na2 38.3(5) . . . . ?
C1_10 C2_10 O2_10 C3_10 166.5(5) . . . . ?
C2_10 O2_10 C3_10 C4_10 -78.8(6) . . . . ?
O2_10 C3_10 C4_10 O3_10 -58.6(6) . . . . ?
C3_10 C4_10 O3_10 Na2 35.8(6) . . . . ?
C3_10 C4_10 O3_10 C5_10 162.1(5) . . . . ?
C4_10 O3_10 C5_10 C6_10 -81.6(6) . . . . ?
O3_10 C5_10 C6_10 O4_10 -60.8(7) . . . . ?
C5_10 C6_10 O4_10 Na2 41.9(6) . . . . ?
C5_10 C6_10 O4_10 C7_10 166.7(5) . . . . ?
C6_10 O4_10 C7_10 C8_10 -76.2(7) . . . . ?
O4_10 C7_10 C8_10 O1_10 -60.1(7) . . . . ?
C8_10 O1_10 C1_10 C2_10 -80.5(6) . . . . ?
O1_110 C1_110 C2_110 O2_110 61.7(9) . . . . ?
C1_110 O1_110 C8_110 C7_110 -163.0(7) . . . . ?
C1_110 C2_110 O2_110 Na2 -38.1(8) . . . . ?
C1_110 C2_110 O2_110 C3_110 -167.1(7) . . . . ?
C2_110 O2_110 C3_110 C4_110 83.0(8) . . . . ?
O2_110 C3_110 C4_110 O3_110 57.0(9) . . . . ?
C3_110 C4_110 O3_110 Na2 -39.3(9) . . . . ?
C3_110 C4_110 O3_110 C5_110 -162.8(7) . . . . ?
C4_110 O3_110 C5_110 C6_110 79.0(8) . . . . ?
O3_110 C5_110 C6_110 O4_110 60.0(9) . . . . ?
C5_110 C6_110 O4_110 Na2 -36.9(8) . . . . ?
C5_110 C6_110 O4_110 C7_110 -162.9(7) . . . . ?
C6_110 O4_110 C7_110 C8_110 77.9(9) . . . . ?
O4_110 C7_110 C8_110 O1_110 61.5(9) . . . . ?
C8_110 O1_110 C1_110 C2_110 75.9(9) . . . . ?
O1_11 C2_11 C3_11 C4_11 -19.6(7) . . . . ?
C2_11 O1_11 C5_11 C4_11 14.0(5) . . . . ?
C2_11 C3_11 C4_11 C5_11 26.6(6) . . . . ?
C3_11 C4_11 C5_11 O1_11 -24.9(5) . . . . ?
C5_11 O1_11 C2_11 C3_11 3.5(6) . . . . ?
N1_5 C2_5 C3_5 C4_5 -169.5(4) . . . . ?
N1_5 C2_5 C1_5 C7_5 166.9(3) . . . . ?
N1_5 C2_5 C1_5 N2_5 -10.7(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.7(7) . . . . ?
C2_5 C1_5 N2_5 Na1 7.9(3) . . . . ?
C2_5 C1_5 N2_5 C1_8 -178.2(3) . . . . ?
C3_5 C2_5 C1_5 C7_5 -14.5(4) . . . . ?
C3_5 C2_5 C1_5 N2_5 167.9(3) . . . . ?
C3_5 C4_5 C5_5 S1_7 175.2(3) . . . . ?
C3_5 C4_5 C5_5 S1B_7 158.6(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -2.4(7) . . . . ?
C4_5 C5_5 C6_5 C7_5 -2.2(6) . . . . ?
C5_5 S1_7 C1_7 C2_7 105.0(3) . . . . ?
C5_5 S1_7 C1_7 C6_7 -79.9(3) . . . . ?
C5_5 S1B_7 C1_7 C2_7 136.5(3) . . . . ?
C5_5 S1B_7 C1_7 C6_7 -32.1(5) . . . . ?
C5_5 C6_5 C7_5 C1_5 2.1(6) . . . . ?
C6_5 C7_5 C1_5 C2_5 7.3(5) . . . . ?
C6_5 C7_5 C1_5 N2_5 -175.3(3) . . . . ?
C7_5 C1_5 N2_5 Na1 -169.7(2) . . . . ?
C7_5 C1_5 N2_5 C1_8 4.1(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 12.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
