# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Jessen_SR_335_a
_database_code_depnum_ccdc_archive 'CCDC 2352054'
loop_
_audit_author_name
_audit_author_address
'Burkhard Butschke'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C90 H78 Ca3 Cl6 N6 O36 S12'
_chemical_formula_moiety         'C30 H26 Ca Cl2 N2 O12 S4'
_chemical_formula_weight         2537.24
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_vrf_PLAT112_Jessen_SR_335_a     
;PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       a/3         97 %Fit  
RESPONSE: Indeed, the structure is a commensurate modulated structure, and in 
order to account for the majority of the resulting effects in a 3-dimensional 
way, we decided to employ the bigger cell.
;
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   15.316(4)
_cell_length_b                   18.777(6)
_cell_length_c                   21.258(6)
_cell_angle_alpha                104.191(7)
_cell_angle_beta                 108.995(12)
_cell_angle_gamma                106.901(9)
_cell_volume                     5126(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.1865
_cell_measurement_theta_max      29.6745
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Crystals were obtained at room temperature by layering of a solution in acetonitrile with methanol, while both phases did not mix completely.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            254457
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_theta_min         1.223
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31429
_reflns_number_gt                18573
_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       
'Bruker BIS 8.5.0.27 Release/2023-03-20 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+1.6552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         31429
_refine_ls_number_parameters     1480
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.26506(4) 0.24400(3) 0.49221(3) 0.01861(11) Uani 1 1 d . . . . .
Ca2 Ca 0.60973(4) 0.25255(3) 0.49339(3) 0.02225(12) Uani 1 1 d . . . . .
Ca3 Ca 0.90553(4) 0.23486(3) 0.48812(3) 0.02230(12) Uani 1 1 d . . . . .
O1_1 O 0.6626(8) 0.2143(6) 0.5902(6) 0.0249(16) Uani 0.495(6) 1 d D U P A 1
S1_1 S 0.6681(4) 0.1357(4) 0.5904(4) 0.0217(8) Uani 0.495(6) 1 d D U P A 1
C1_1 C 0.6986(8) 0.1398(5) 0.6780(3) 0.060(2) Uani 0.495(6) 1 d D U P A 1
H1A_1 H 0.648596 0.150917 0.693369 0.090 Uiso 0.495(6) 1 calc R U P A 1
H1B_1 H 0.765695 0.182537 0.709895 0.090 Uiso 0.495(6) 1 calc R U P A 1
H1C_1 H 0.698690 0.088191 0.679887 0.090 Uiso 0.495(6) 1 calc R U P A 1
C2_1 C 0.5461(5) 0.0566(4) 0.5471(4) 0.055(2) Uani 0.495(6) 1 d D U P A 1
H2A_1 H 0.513078 0.052202 0.497511 0.083 Uiso 0.495(6) 1 calc R U P A 1
H2B_1 H 0.505741 0.067924 0.572726 0.083 Uiso 0.495(6) 1 calc R U P A 1
H2C_1 H 0.551865 0.006036 0.547225 0.083 Uiso 0.495(6) 1 calc R U P A 1
O1_2 O 0.6442(10) 0.2039(6) 0.5829(7) 0.041(2) Uani 0.505(6) 1 d D U P A 2
S1_2 S 0.6609(5) 0.1294(5) 0.5910(4) 0.0394(14) Uani 0.505(6) 1 d D U P A 2
C1_2 C 0.7687(5) 0.1679(4) 0.6751(3) 0.0391(17) Uani 0.505(6) 1 d D U P A 2
H1A_2 H 0.770583 0.124444 0.692629 0.059 Uiso 0.505(6) 1 calc R U P A 2
H1B_2 H 0.764280 0.210209 0.710021 0.059 Uiso 0.505(6) 1 calc R U P A 2
H1C_2 H 0.830203 0.190139 0.668875 0.059 Uiso 0.505(6) 1 calc R U P A 2
C2_2 C 0.5742(6) 0.0985(4) 0.6277(5) 0.060(2) Uani 0.505(6) 1 d D U P A 2
H2A_2 H 0.505633 0.084575 0.592818 0.090 Uiso 0.505(6) 1 calc R U P A 2
H2B_2 H 0.591361 0.142324 0.671748 0.090 Uiso 0.505(6) 1 calc R U P A 2
H2C_2 H 0.577899 0.051437 0.638768 0.090 Uiso 0.505(6) 1 calc R U P A 2
Cl1_3 Cl 0.35915(5) 0.30452(4) 0.80918(3) 0.02436(14) Uani 1 1 d . . . . .
O1_3 O 0.15244(14) 0.55465(11) 0.81085(9) 0.0247(4) Uani 1 1 d . . . . .
S1_3 S 0.17059(5) 0.37624(4) 0.58282(3) 0.01934(13) Uani 1 1 d . . . . .
O2_3 O 0.29980(15) 0.41561(11) 0.88821(9) 0.0244(4) Uani 1 1 d . . . . .
H2A_3 H 0.282(2) 0.4455(19) 0.9080(10) 0.037 Uiso 1 1 calc R U . . .
N1_3 N 0.21147(17) 0.51665(13) 0.90323(11) 0.0217(5) Uani 1 1 d . . . . .
O3_3 O 0.21843(16) 0.45205(11) 0.57868(10) 0.0313(5) Uani 1 1 d . . . . .
O5_3 O 0.19900(14) 0.31372(11) 0.55212(9) 0.0254(4) Uani 1 1 d . . . . .
O6_3 O 0.06142(14) 0.34924(11) 0.55547(9) 0.0262(4) Uani 1 1 d . . . . .
C1_3 C 0.17428(19) 0.57393(15) 0.92441(13) 0.0210(5) Uani 1 1 d . . . . .
C2_3 C 0.1677(2) 0.60581(15) 0.98825(14) 0.0237(6) Uani 1 1 d . . . . .
H2_3 H 0.192735 0.591230 1.028090 0.028 Uiso 1 1 calc R U . . .
C3_3 C 0.1225(2) 0.66016(15) 0.99054(14) 0.0249(6) Uani 1 1 d . . . . .
H3_3 H 0.114277 0.681840 1.032525 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.0888(2) 0.68383(16) 0.93312(15) 0.0271(6) Uani 1 1 d . . . . .
H4_3 H 0.060325 0.722468 0.937683 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.0956(2) 0.65251(16) 0.86945(15) 0.0284(6) Uani 1 1 d . . . . .
H5_3 H 0.072512 0.668114 0.829995 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.1385(2) 0.59700(15) 0.86745(14) 0.0231(5) Uani 1 1 d . . . . .
C7_3 C 0.19609(19) 0.50820(15) 0.83738(13) 0.0205(5) Uani 1 1 d . . . . .
C8_3 C 0.22037(19) 0.45447(14) 0.79089(13) 0.0201(5) Uani 1 1 d . . . . .
C9_3 C 0.19086(19) 0.44384(14) 0.71861(13) 0.0197(5) Uani 1 1 d . . . . .
H9_3 H 0.154810 0.472616 0.699127 0.024 Uiso 1 1 calc R U . . .
C10_3 C 0.21413(18) 0.39136(14) 0.67534(13) 0.0189(5) Uani 1 1 d . . . . .
C11_3 C 0.26956(19) 0.35039(14) 0.70360(13) 0.0197(5) Uani 1 1 d . . . . .
H11_3 H 0.288381 0.316585 0.674341 0.024 Uiso 1 1 calc R U . . .
C12_3 C 0.29663(19) 0.35966(15) 0.77463(13) 0.0200(5) Uani 1 1 d . . . . .
C13_3 C 0.27250(19) 0.41065(15) 0.81996(13) 0.0201(5) Uani 1 1 d . . . . .
Cl1_4 Cl 0.68994(5) 0.29788(4) 0.81023(3) 0.02570(14) Uani 1 1 d . . . . .
O1_4 O 0.49009(14) 0.55239(11) 0.81415(9) 0.0234(4) Uani 1 1 d . . . . .
S1_4 S 0.51658(5) 0.38174(4) 0.58784(3) 0.01814(13) Uani 1 1 d . . . . .
O2_4 O 0.63017(15) 0.40822(11) 0.88927(9) 0.0244(4) Uani 1 1 d . . . . .
H2A_4 H 0.614(2) 0.4417(19) 0.9109(10) 0.037 Uiso 1 1 calc R U . . .
N1_4 N 0.54627(16) 0.51253(12) 0.90584(11) 0.0206(4) Uani 1 1 d . . . . .
O3_4 O 0.57732(14) 0.45818(11) 0.59046(10) 0.0261(4) Uani 1 1 d . . . . .
O5_4 O 0.53516(14) 0.31438(11) 0.55348(9) 0.0254(4) Uani 1 1 d . . . . .
O6_4 O 0.40923(13) 0.36493(10) 0.55883(9) 0.0226(4) Uani 1 1 d . . . . .
C1_4 C 0.51144(19) 0.57117(15) 0.92777(13) 0.0198(5) Uani 1 1 d . . . . .
C2_4 C 0.5057(2) 0.60371(15) 0.99160(13) 0.0226(5) Uani 1 1 d . . . . .
H2_4 H 0.528890 0.587879 1.030905 0.027 Uiso 1 1 calc R U . . .
C3_4 C 0.4645(2) 0.66049(16) 0.99523(14) 0.0250(6) Uani 1 1 d . . . . .
H3_4 H 0.458577 0.683530 1.037917 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.4314(2) 0.68479(16) 0.93800(14) 0.0267(6) Uani 1 1 d . . . . .
H4_4 H 0.404097 0.724158 0.942905 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.4375(2) 0.65261(16) 0.87367(15) 0.0278(6) Uani 1 1 d . . . . .
H5_4 H 0.415899 0.669117 0.834591 0.033 Uiso 1 1 calc R U . . .
C6_4 C 0.4768(2) 0.59541(16) 0.87093(13) 0.0233(5) Uani 1 1 d . . . . .
C7_4 C 0.53209(19) 0.50466(15) 0.84033(13) 0.0202(5) Uani 1 1 d . . . . .
C8_4 C 0.55508(19) 0.45031(15) 0.79367(13) 0.0208(5) Uani 1 1 d . . . . .
C9_4 C 0.52856(18) 0.44196(15) 0.72179(13) 0.0194(5) Uani 1 1 d . . . . .
H9_4 H 0.494759 0.472342 0.702966 0.023 Uiso 1 1 calc R U . . .
C10_4 C 0.55143(19) 0.38972(14) 0.67831(13) 0.0192(5) Uani 1 1 d . . . . .
C11_4 C 0.60194(18) 0.34489(15) 0.70511(13) 0.0202(5) Uani 1 1 d . . . . .
H11_4 H 0.618125 0.309403 0.675117 0.024 Uiso 1 1 calc R U . . .
C12_4 C 0.62776(19) 0.35308(15) 0.77559(13) 0.0205(5) Uani 1 1 d . . . . .
C13_4 C 0.60474(19) 0.40458(15) 0.82144(13) 0.0199(5) Uani 1 1 d . . . . .
Cl1_5 Cl 1.02546(5) 0.30347(4) 0.81057(3) 0.02594(14) Uani 1 1 d . . . . .
O1_5 O 0.81933(14) 0.55430(11) 0.81799(9) 0.0238(4) Uani 1 1 d . . . . .
S1_5 S 0.85151(5) 0.39215(4) 0.59268(3) 0.01919(13) Uani 1 1 d . . . . .
O2_5 O 0.96374(14) 0.41150(11) 0.89186(9) 0.0242(4) Uani 1 1 d . . . . .
H2A_5 H 0.949(2) 0.4462(19) 0.9148(10) 0.036 Uiso 1 1 calc R U . . .
N1_5 N 0.87526(16) 0.51331(12) 0.90903(11) 0.0211(4) Uani 1 1 d . . . . .
O3_5 O 0.91503(15) 0.46800(11) 0.59617(10) 0.0297(4) Uani 1 1 d . . . . .
O5_5 O 0.86599(15) 0.32386(11) 0.55657(10) 0.0288(4) Uani 1 1 d . . . . .
O6_5 O 0.74513(14) 0.37884(12) 0.56450(10) 0.0269(4) Uani 1 1 d . . . . .
C1_5 C 0.83847(19) 0.57099(15) 0.93047(13) 0.0210(5) Uani 1 1 d . . . . .
C2_5 C 0.8303(2) 0.60207(15) 0.99421(13) 0.0232(5) Uani 1 1 d . . . . .
H2_5 H 0.853090 0.585943 1.033376 0.028 Uiso 1 1 calc R U . . .
C3_5 C 0.7875(2) 0.65735(15) 0.99721(14) 0.0242(6) Uani 1 1 d . . . . .
H3_5 H 0.779849 0.679117 1.039425 0.029 Uiso 1 1 calc R U . . .
C4_5 C 0.7549(2) 0.68257(16) 0.94037(14) 0.0265(6) Uani 1 1 d . . . . .
H4_5 H 0.726581 0.721284 0.945187 0.032 Uiso 1 1 calc R U . . .
C5_5 C 0.7631(2) 0.65204(16) 0.87692(14) 0.0261(6) Uani 1 1 d . . . . .
H5_5 H 0.741766 0.668909 0.838054 0.031 Uiso 1 1 calc R U . . .
C6_5 C 0.8043(2) 0.59575(15) 0.87416(13) 0.0220(5) Uani 1 1 d . . . . .
C7_5 C 0.86187(19) 0.50683(15) 0.84385(13) 0.0203(5) Uani 1 1 d . . . . .
C8_5 C 0.88757(19) 0.45444(15) 0.79728(13) 0.0207(5) Uani 1 1 d . . . . .
C9_5 C 0.86115(19) 0.44788(15) 0.72610(13) 0.0206(5) Uani 1 1 d . . . . .
H9_5 H 0.826066 0.477878 0.707939 0.025 Uiso 1 1 calc R U . . .
C10_5 C 0.88577(19) 0.39808(15) 0.68213(13) 0.0194(5) Uani 1 1 d . . . . .
C11_5 C 0.93768(19) 0.35366(15) 0.70787(13) 0.0210(5) Uani 1 1 d . . . . .
H11_5 H 0.955364 0.319924 0.677577 0.025 Uiso 1 1 calc R U . . .
C12_5 C 0.96287(19) 0.35963(15) 0.77819(14) 0.0222(5) Uani 1 1 d . . . . .
C13_5 C 0.93816(19) 0.40900(15) 0.82426(13) 0.0204(5) Uani 1 1 d . . . . .
Cl1_6 Cl 1.01316(5) 0.20802(4) 0.18469(3) 0.02546(14) Uani 1 1 d . . . . .
O1_6 O 0.64122(13) -0.04935(10) 0.19149(9) 0.0224(4) Uani 1 1 d . . . . .
S1_6 S 1.00876(5) 0.10587(4) 0.40354(3) 0.01887(13) Uani 1 1 d . . . . .
O2_6 O 0.80212(14) 0.10041(11) 0.11251(9) 0.0235(4) Uani 1 1 d . . . . .
H2A_6 H 0.743(2) 0.0679(19) 0.0925(10) 0.035 Uiso 1 1 calc R U . . .
N1_6 N 0.63275(16) -0.00559(12) 0.10069(11) 0.0201(4) Uani 1 1 d . . . . .
O3_6 O 0.96069(14) 0.02582(11) 0.40038(10) 0.0264(4) Uani 1 1 d . . . . .
O5_6 O 1.11483(13) 0.12903(11) 0.41711(9) 0.0236(4) Uani 1 1 d . . . . .
O6_6 O 0.99608(14) 0.16663(11) 0.45319(9) 0.0267(4) Uani 1 1 d . . . . .
C1_6 C 0.53786(19) -0.06424(15) 0.08231(13) 0.0207(5) Uani 1 1 d . . . . .
C2_6 C 0.4464(2) -0.09507(15) 0.02126(13) 0.0224(5) Uani 1 1 d . . . . .
H2_6 H 0.440738 -0.077812 -0.017778 0.027 Uiso 1 1 calc R U . . .
C3_6 C 0.3644(2) -0.15217(15) 0.02066(14) 0.0243(6) Uani 1 1 d . . . . .
H3_6 H 0.300842 -0.174303 -0.019684 0.029 Uiso 1 1 calc R U . . .
C4_6 C 0.3730(2) -0.17800(16) 0.07809(14) 0.0254(6) Uani 1 1 d . . . . .
H4_6 H 0.315138 -0.217391 0.075441 0.030 Uiso 1 1 calc R U . . .
C5_6 C 0.4631(2) -0.14795(16) 0.13837(14) 0.0262(6) Uani 1 1 d . . . . .
H5_6 H 0.469445 -0.165398 0.177339 0.031 Uiso 1 1 calc R U . . .
C6_6 C 0.54344(19) -0.09076(15) 0.13807(14) 0.0224(5) Uani 1 1 d . . . . .
C7_6 C 0.68898(19) 0.00016(14) 0.16441(13) 0.0195(5) Uani 1 1 d . . . . .
C8_6 C 0.79491(19) 0.05276(14) 0.20747(13) 0.0199(5) Uani 1 1 d . . . . .
C9_6 C 0.84543(18) 0.05504(14) 0.27615(13) 0.0194(5) Uani 1 1 d . . . . .
H9_6 H 0.810050 0.022516 0.295209 0.023 Uiso 1 1 calc R U . . .
C10_6 C 0.94711(19) 0.10459(14) 0.31673(13) 0.0189(5) Uani 1 1 d . . . . .
C11_6 C 0.99957(19) 0.15281(15) 0.28886(13) 0.0203(5) Uani 1 1 d . . . . .
H11_6 H 1.069176 0.186920 0.316450 0.024 Uiso 1 1 calc R U . . .
C12_6 C 0.94868(19) 0.15012(15) 0.22058(13) 0.0207(5) Uani 1 1 d . . . . .
C13_6 C 0.84586(19) 0.10043(15) 0.17846(13) 0.0201(5) Uani 1 1 d . . . . .
Cl1_7 Cl 0.66933(5) 0.20733(4) 0.17290(3) 0.02540(14) Uani 1 1 d . . . . .
O1_7 O 0.30252(13) -0.04953(11) 0.18546(9) 0.0240(4) Uani 1 1 d . . . . .
S1_7 S 0.67428(5) 0.10761(4) 0.39289(3) 0.01887(13) Uani 1 1 d . . . . .
O2_7 O 0.45839(14) 0.09778(11) 0.10221(9) 0.0236(4) Uani 1 1 d . . . . .
H2A_7 H 0.396(2) 0.0628(18) 0.0817(10) 0.035 Uiso 1 1 calc R U . . .
N1_7 N 0.29123(16) -0.00826(13) 0.09273(11) 0.0220(5) Uani 1 1 d . . . . .
O3_7 O 0.61131(14) 0.03879(11) 0.39907(10) 0.0288(4) Uani 1 1 d . . . . .
O5_7 O 0.77116(14) 0.10817(11) 0.39676(10) 0.0250(4) Uani 1 1 d . . . . .
O6_7 O 0.69257(15) 0.18470(11) 0.44362(10) 0.0293(4) Uani 1 1 d . . . . .
C1_7 C 0.19667(19) -0.06677(15) 0.07567(14) 0.0215(5) Uani 1 1 d . . . . .
C2_7 C 0.1049(2) -0.09869(16) 0.01549(14) 0.0238(6) Uani 1 1 d . . . . .
H2_7 H 0.098128 -0.082514 -0.024215 0.029 Uiso 1 1 calc R U . . .
C3_7 C 0.0237(2) -0.15528(16) 0.01615(14) 0.0258(6) Uani 1 1 d . . . . .
H3_7 H -0.040316 -0.177994 -0.023821 0.031 Uiso 1 1 calc R U . . .
C4_7 C 0.0341(2) -0.17968(16) 0.07454(15) 0.0277(6) Uani 1 1 d . . . . .
H4_7 H -0.023095 -0.219043 0.072703 0.033 Uiso 1 1 calc R U . . .
C5_7 C 0.1251(2) -0.14824(16) 0.13483(15) 0.0282(6) Uani 1 1 d . . . . .
H5_7 H 0.132618 -0.164367 0.174607 0.034 Uiso 1 1 calc R U . . .
C6_7 C 0.2040(2) -0.09176(15) 0.13262(13) 0.0229(5) Uani 1 1 d . . . . .
C7_7 C 0.34871(19) -0.00152(15) 0.15653(13) 0.0204(5) Uani 1 1 d . . . . .
C8_7 C 0.45445(19) 0.05154(15) 0.19869(13) 0.0211(5) Uani 1 1 d . . . . .
C9_7 C 0.50721(19) 0.05498(14) 0.26728(13) 0.0193(5) Uani 1 1 d . . . . .
H9_7 H 0.473404 0.022729 0.287271 0.023 Uiso 1 1 calc R U . . .
C10_7 C 0.60782(19) 0.10474(15) 0.30618(13) 0.0207(5) Uani 1 1 d . . . . .
C11_7 C 0.65927(19) 0.15308(15) 0.27785(13) 0.0204(5) Uani 1 1 d . . . . .
H11_7 H 0.728843 0.187504 0.304950 0.024 Uiso 1 1 calc R U . . .
C12_7 C 0.60666(19) 0.14968(14) 0.20953(13) 0.0201(5) Uani 1 1 d . . . . .
C13_7 C 0.50390(19) 0.09911(15) 0.16842(13) 0.0195(5) Uani 1 1 d . . . . .
Cl1_8 Cl 0.34857(5) 0.21101(4) 0.17852(3) 0.02457(14) Uani 1 1 d . . . . .
O1_8 O -0.01547(13) -0.04405(11) 0.19546(9) 0.0239(4) Uani 1 1 d . . . . .
S1_8 S 0.35564(5) 0.10965(4) 0.39926(3) 0.01900(13) Uani 1 1 d . . . . .
O2_8 O 0.13734(14) 0.10263(11) 0.10997(9) 0.0236(4) Uani 1 1 d . . . . .
H2A_8 H 0.080(2) 0.0711(19) 0.0920(10) 0.035 Uiso 1 1 calc R U . . .
N1_8 N -0.02904(16) -0.00383(13) 0.10190(11) 0.0219(5) Uani 1 1 d . . . . .
O3_8 O 0.31379(15) 0.02800(11) 0.39425(11) 0.0339(5) Uani 1 1 d . . . . .
O5_8 O 0.46218(14) 0.13842(11) 0.41379(10) 0.0253(4) Uani 1 1 d . . . . .
O6_8 O 0.33740(15) 0.16468(12) 0.44927(10) 0.0294(4) Uani 1 1 d . . . . .
C1_8 C -0.1230(2) -0.06218(15) 0.08587(14) 0.0216(5) Uani 1 1 d . . . . .
C2_8 C -0.2157(2) -0.09526(15) 0.02618(14) 0.0243(6) Uani 1 1 d . . . . .
H2_8 H -0.223805 -0.079956 -0.014080 0.029 Uiso 1 1 calc R U . . .
C3_8 C -0.2954(2) -0.15127(16) 0.02818(15) 0.0258(6) Uani 1 1 d . . . . .
H3_8 H -0.359843 -0.174444 -0.011475 0.031 Uiso 1 1 calc R U . . .
C4_8 C -0.2842(2) -0.17488(16) 0.08672(15) 0.0280(6) Uani 1 1 d . . . . .
H4_8 H -0.340973 -0.214030 0.085530 0.034 Uiso 1 1 calc R U . . .
C5_8 C -0.1921(2) -0.14267(16) 0.14673(15) 0.0274(6) Uani 1 1 d . . . . .
H5_8 H -0.183725 -0.158193 0.186885 0.033 Uiso 1 1 calc R U . . .
C6_8 C -0.1141(2) -0.08654(15) 0.14353(14) 0.0226(5) Uani 1 1 d . . . . .
C7_8 C 0.0298(2) 0.00421(15) 0.16588(14) 0.0218(5) Uani 1 1 d . . . . .
C8_8 C 0.1357(2) 0.05705(15) 0.20691(13) 0.0216(5) Uani 1 1 d . . . . .
C9_8 C 0.18951(19) 0.06013(15) 0.27509(13) 0.0207(5) Uani 1 1 d . . . . .
H9_8 H 0.156049 0.028155 0.295424 0.025 Uiso 1 1 calc R U . . .
C10_8 C 0.2909(2) 0.10917(15) 0.31340(13) 0.0207(5) Uani 1 1 d . . . . .
C11_8 C 0.34117(19) 0.15717(15) 0.28453(13) 0.0200(5) Uani 1 1 d . . . . .
H11_8 H 0.410876 0.191418 0.311101 0.024 Uiso 1 1 calc R U . . .
C12_8 C 0.2875(2) 0.15397(15) 0.21632(13) 0.0204(5) Uani 1 1 d . . . . .
C13_8 C 0.18420(19) 0.10422(15) 0.17594(13) 0.0197(5) Uani 1 1 d . . . . .
O1_9 O 0.23771(14) 0.29012(10) 0.39887(9) 0.0255(4) Uani 1 1 d . . . . .
S1_9 S 0.29698(5) 0.37280(4) 0.40238(3) 0.02032(13) Uani 1 1 d . . . . .
C1_9 C 0.2805(2) 0.35748(17) 0.31192(14) 0.0293(6) Uani 1 1 d . . . . .
H1A_9 H 0.208302 0.331844 0.279627 0.044 Uiso 1 1 calc R U . . .
H1B_9 H 0.313568 0.322849 0.298068 0.044 Uiso 1 1 calc R U . . .
H1C_9 H 0.310671 0.409367 0.308623 0.044 Uiso 1 1 calc R U . . .
C2_9 C 0.2194(2) 0.42598(17) 0.40669(17) 0.0317(6) Uani 1 1 d . . . . .
H2A_9 H 0.249949 0.478281 0.404223 0.047 Uiso 1 1 calc R U . . .
H2B_9 H 0.212660 0.433994 0.451939 0.047 Uiso 1 1 calc R U . . .
H2C_9 H 0.152487 0.395106 0.366307 0.047 Uiso 1 1 calc R U . . .
O1_10 O 0.57285(15) 0.30290(11) 0.40305(9) 0.0271(4) Uani 1 1 d . . . . .
S1_10 S 0.63683(5) 0.38425(4) 0.40695(3) 0.02201(14) Uani 1 1 d . . . . .
C1_10 C 0.6096(2) 0.37102(17) 0.31535(14) 0.0314(7) Uani 1 1 d . . . . .
H1A_10 H 0.632151 0.330884 0.295226 0.047 Uiso 1 1 calc R U . . .
H1B_10 H 0.644954 0.422215 0.312894 0.047 Uiso 1 1 calc R U . . .
H1C_10 H 0.536682 0.352729 0.287750 0.047 Uiso 1 1 calc R U . . .
C2_10 C 0.5711(2) 0.44581(17) 0.42256(16) 0.0312(6) Uani 1 1 d . . . . .
H2A_10 H 0.606047 0.498645 0.422626 0.047 Uiso 1 1 calc R U . . .
H2B_10 H 0.569033 0.452141 0.469125 0.047 Uiso 1 1 calc R U . . .
H2C_10 H 0.502107 0.420566 0.384512 0.047 Uiso 1 1 calc R U . . .
O1_11 O 0.88748(14) 0.28682(11) 0.39889(10) 0.0274(4) Uani 1 1 d . . . . .
S1_11 S 0.95598(5) 0.36706(4) 0.40310(3) 0.02187(14) Uani 1 1 d . . . . .
C1_11 C 0.9309(2) 0.35290(17) 0.31188(14) 0.0302(6) Uani 1 1 d . . . . .
H1A_11 H 0.951735 0.311254 0.292226 0.045 Uiso 1 1 calc R U . . .
H1B_11 H 0.968616 0.403379 0.309432 0.045 Uiso 1 1 calc R U . . .
H1C_11 H 0.858432 0.336295 0.283846 0.045 Uiso 1 1 calc R U . . .
C2_11 C 0.8939(2) 0.43183(17) 0.41756(17) 0.0327(7) Uani 1 1 d . . . . .
H2A_11 H 0.930064 0.483335 0.415965 0.049 Uiso 1 1 calc R U . . .
H2B_11 H 0.892746 0.440760 0.464636 0.049 Uiso 1 1 calc R U . . .
H2C_11 H 0.824486 0.407110 0.380041 0.049 Uiso 1 1 calc R U . . .
O1_12 O 0.30765(15) 0.20488(11) 0.59027(10) 0.0279(4) Uani 1 1 d . . . . .
S1_12 S 0.34539(6) 0.13872(4) 0.59314(4) 0.02829(16) Uani 1 1 d . . . . .
C1_12 C 0.3580(3) 0.13068(19) 0.67709(15) 0.0401(8) Uani 1 1 d . . . . .
H1A_12 H 0.294433 0.123504 0.681361 0.060 Uiso 1 1 calc R U . . .
H1B_12 H 0.412323 0.179720 0.716185 0.060 Uiso 1 1 calc R U . . .
H1C_12 H 0.374045 0.084389 0.679934 0.060 Uiso 1 1 calc R U . . .
C2_12 C 0.2394(2) 0.04852(17) 0.53581(15) 0.0352(7) Uani 1 1 d . . . . .
H2A_12 H 0.215830 0.047292 0.486654 0.053 Uiso 1 1 calc R U . . .
H2B_12 H 0.185477 0.045031 0.551631 0.053 Uiso 1 1 calc R U . . .
H2C_12 H 0.257885 0.002951 0.537168 0.053 Uiso 1 1 calc R U . . .
O1_13 O 0.9281(2) 0.18543(14) 0.58053(12) 0.0280(5) Uani 0.924(3) 1 d D U P B 1
S1_13 S 0.96063(9) 0.11681(5) 0.58349(4) 0.0221(2) Uani 0.924(3) 1 d D U P B 1
C1_13 C 1.0941(2) 0.16207(18) 0.62991(18) 0.0340(8) Uani 0.924(3) 1 d D U P B 1
H1A_13 H 1.119112 0.121712 0.639902 0.051 Uiso 0.924(3) 1 calc R U P B 1
H1B_13 H 1.114426 0.205414 0.675225 0.051 Uiso 0.924(3) 1 calc R U P B 1
H1C_13 H 1.122629 0.184098 0.600280 0.051 Uiso 0.924(3) 1 calc R U P B 1
C2_13 C 0.9347(3) 0.09123(19) 0.65266(16) 0.0309(7) Uani 0.924(3) 1 d D U P B 1
H2A_13 H 0.861496 0.067416 0.637089 0.046 Uiso 0.924(3) 1 calc R U P B 1
H2B_13 H 0.965449 0.139723 0.696172 0.046 Uiso 0.924(3) 1 calc R U P B 1
H2C_13 H 0.962801 0.052479 0.662816 0.046 Uiso 0.924(3) 1 calc R U P B 1
O1_14 O 0.974(2) 0.2027(12) 0.5862(13) 0.017(4) Uani 0.076(3) 1 d D U P B 2
S1_14 S 1.0086(10) 0.1337(6) 0.5896(5) 0.021(2) Uani 0.076(3) 1 d D U P B 2
C1_14 C 1.026(3) 0.1289(18) 0.6741(10) 0.027(5) Uani 0.076(3) 1 d D U P B 2
H1A_14 H 0.978161 0.145698 0.688996 0.040 Uiso 0.076(3) 1 calc R U P B 2
H1B_14 H 1.094868 0.164576 0.709345 0.040 Uiso 0.076(3) 1 calc R U P B 2
H1C_14 H 1.012987 0.073610 0.671080 0.040 Uiso 0.076(3) 1 calc R U P B 2
C2_14 C 0.8973(19) 0.0451(12) 0.5376(15) 0.027(6) Uani 0.076(3) 1 d D U P B 2
H2A_14 H 0.846162 0.047665 0.555239 0.041 Uiso 0.076(3) 1 calc R U P B 2
H2B_14 H 0.912075 -0.001513 0.541368 0.041 Uiso 0.076(3) 1 calc R U P B 2
H2C_14 H 0.871766 0.039847 0.487274 0.041 Uiso 0.076(3) 1 calc R U P B 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O5_3 2.2695(19) . ?
Ca1 O6_8 2.287(2) . ?
Ca1 O1_9 2.3183(19) . ?
Ca1 O1_12 2.3357(19) . ?
Ca1 O6_4 2.3472(19) . ?
Ca1 O5_6 2.3525(19) 1_455 ?
Ca1 S1_12 3.4353(11) . ?
Ca1 S1_9 3.4523(11) . ?
Ca1 S1_4 3.4919(13) . ?
Ca2 O1_2 2.283(12) . ?
Ca2 O5_4 2.2973(19) . ?
Ca2 O1_1 2.320(11) . ?
Ca2 O1_10 2.3229(19) . ?
Ca2 O5_8 2.341(2) . ?
Ca2 O6_7 2.346(2) . ?
Ca2 O6_5 2.356(2) . ?
Ca2 S1_5 3.4051(13) . ?
Ca2 S1_10 3.4339(11) . ?
Ca2 S1_1 3.468(7) . ?
Ca3 O5_5 2.291(2) . ?
Ca3 O1_11 2.3129(19) . ?
Ca3 O6_6 2.314(2) . ?
Ca3 O1_14 2.32(2) . ?
Ca3 O1_13 2.340(2) . ?
Ca3 O6_3 2.377(2) 1_655 ?
Ca3 O5_7 2.440(2) . ?
Ca3 O6_7 2.862(2) . ?
Ca3 S1_7 3.2237(12) . ?
Ca3 S1_13 3.4514(12) . ?
Ca3 S1_11 3.4669(11) . ?
O1_1 S1_1 1.504(8) . ?
S1_1 C1_1 1.741(8) . ?
S1_1 C2_1 1.772(8) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
O1_2 S1_2 1.534(9) . ?
S1_2 C2_2 1.777(9) . ?
S1_2 C1_2 1.788(8) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
Cl1_3 C12_3 1.738(3) . ?
O1_3 C7_3 1.364(3) . ?
O1_3 C6_3 1.386(3) . ?
S1_3 O3_3 1.4380(19) . ?
S1_3 O5_3 1.4490(19) . ?
S1_3 O6_3 1.456(2) . ?
S1_3 C10_3 1.776(2) . ?
O2_3 C13_3 1.343(3) . ?
O2_3 H2A_3 0.78(3) . ?
N1_3 C7_3 1.302(3) . ?
N1_3 C1_3 1.403(3) . ?
C1_3 C6_3 1.385(4) . ?
C1_3 C2_3 1.391(3) . ?
C2_3 C3_3 1.390(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.394(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.388(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.383(4) . ?
C5_3 H5_3 0.9500 . ?
C7_3 C8_3 1.449(3) . ?
C8_3 C9_3 1.396(3) . ?
C8_3 C13_3 1.417(4) . ?
C9_3 C10_3 1.385(3) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.396(3) . ?
C11_3 C12_3 1.380(3) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.402(4) . ?
Cl1_4 C12_4 1.737(3) . ?
O1_4 C7_4 1.369(3) . ?
O1_4 C6_4 1.388(3) . ?
S1_4 O3_4 1.4421(19) . ?
S1_4 O5_4 1.4511(19) . ?
S1_4 O6_4 1.4581(19) . ?
S1_4 C10_4 1.775(3) . ?
O2_4 C13_4 1.344(3) . ?
O2_4 H2A_4 0.83(3) . ?
N1_4 C7_4 1.301(3) . ?
N1_4 C1_4 1.402(3) . ?
C1_4 C2_4 1.387(3) . ?
C1_4 C6_4 1.393(4) . ?
C2_4 C3_4 1.387(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.397(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.398(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.375(4) . ?
C5_4 H5_4 0.9500 . ?
C7_4 C8_4 1.445(4) . ?
C8_4 C9_4 1.402(3) . ?
C8_4 C13_4 1.414(4) . ?
C9_4 C10_4 1.380(3) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.399(3) . ?
C11_4 C12_4 1.375(3) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.403(3) . ?
Cl1_5 C12_5 1.737(3) . ?
O1_5 C7_5 1.366(3) . ?
O1_5 C6_5 1.383(3) . ?
S1_5 O3_5 1.4409(19) . ?
S1_5 O5_5 1.441(2) . ?
S1_5 O6_5 1.460(2) . ?
S1_5 C10_5 1.765(3) . ?
O2_5 C13_5 1.345(3) . ?
O2_5 H2A_5 0.85(3) . ?
N1_5 C7_5 1.302(3) . ?
N1_5 C1_5 1.406(3) . ?
C1_5 C6_5 1.389(4) . ?
C1_5 C2_5 1.399(3) . ?
C2_5 C3_5 1.379(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.400(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.392(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.378(4) . ?
C5_5 H5_5 0.9500 . ?
C7_5 C8_5 1.451(3) . ?
C8_5 C9_5 1.396(3) . ?
C8_5 C13_5 1.411(4) . ?
C9_5 C10_5 1.377(3) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.398(3) . ?
C11_5 C12_5 1.383(3) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.401(4) . ?
Cl1_6 C12_6 1.736(3) . ?
O1_6 C7_6 1.368(3) . ?
O1_6 C6_6 1.386(3) . ?
S1_6 O3_6 1.4424(19) . ?
S1_6 O6_6 1.4579(19) . ?
S1_6 O5_6 1.4609(19) . ?
S1_6 C10_6 1.769(3) . ?
O2_6 C13_6 1.342(3) . ?
O2_6 H2A_6 0.82(3) . ?
N1_6 C7_6 1.305(3) . ?
N1_6 C1_6 1.402(3) . ?
C1_6 C6_6 1.381(4) . ?
C1_6 C2_6 1.399(3) . ?
C2_6 C3_6 1.388(4) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.402(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.381(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.381(4) . ?
C5_6 H5_6 0.9500 . ?
C7_6 C8_6 1.451(3) . ?
C8_6 C9_6 1.395(3) . ?
C8_6 C13_6 1.403(3) . ?
C9_6 C10_6 1.387(3) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.402(3) . ?
C11_6 C12_6 1.386(3) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.404(3) . ?
Cl1_7 C12_7 1.731(3) . ?
O1_7 C7_7 1.369(3) . ?
O1_7 C6_7 1.390(3) . ?
S1_7 O3_7 1.4348(19) . ?
S1_7 O5_7 1.4558(19) . ?
S1_7 O6_7 1.4626(19) . ?
S1_7 C10_7 1.770(3) . ?
O2_7 C13_7 1.342(3) . ?
O2_7 H2A_7 0.87(3) . ?
N1_7 C7_7 1.306(3) . ?
N1_7 C1_7 1.405(3) . ?
C1_7 C6_7 1.385(4) . ?
C1_7 C2_7 1.391(4) . ?
C2_7 C3_7 1.388(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.403(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.386(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.379(4) . ?
C5_7 H5_7 0.9500 . ?
C7_7 C8_7 1.448(4) . ?
C8_7 C9_7 1.393(3) . ?
C8_7 C13_7 1.411(3) . ?
C9_7 C10_7 1.373(3) . ?
C9_7 H9_7 0.9500 . ?
C10_7 C11_7 1.403(3) . ?
C11_7 C12_7 1.388(3) . ?
C11_7 H11_7 0.9500 . ?
C12_7 C13_7 1.404(3) . ?
Cl1_8 C12_8 1.731(3) . ?
O1_8 C7_8 1.376(3) . ?
O1_8 C6_8 1.385(3) . ?
S1_8 O3_8 1.441(2) . ?
S1_8 O6_8 1.4486(19) . ?
S1_8 O5_8 1.4585(19) . ?
S1_8 C10_8 1.767(3) . ?
O2_8 C13_8 1.340(3) . ?
O2_8 H2A_8 0.80(3) . ?
N1_8 C7_8 1.306(3) . ?
N1_8 C1_8 1.403(3) . ?
C1_8 C6_8 1.390(4) . ?
C1_8 C2_8 1.393(4) . ?
C2_8 C3_8 1.381(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.396(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.391(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.379(4) . ?
C5_8 H5_8 0.9500 . ?
C7_8 C8_8 1.448(4) . ?
C8_8 C9_8 1.392(3) . ?
C8_8 C13_8 1.411(3) . ?
C9_8 C10_8 1.379(4) . ?
C9_8 H9_8 0.9500 . ?
C10_8 C11_8 1.399(3) . ?
C11_8 C12_8 1.391(3) . ?
C11_8 H11_8 0.9500 . ?
C12_8 C13_8 1.406(4) . ?
O1_9 S1_9 1.5230(19) . ?
S1_9 C2_9 1.771(3) . ?
S1_9 C1_9 1.793(3) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
O1_10 S1_10 1.5216(19) . ?
S1_10 C2_10 1.779(3) . ?
S1_10 C1_10 1.789(3) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
O1_11 S1_11 1.5273(19) . ?
S1_11 C2_11 1.777(3) . ?
S1_11 C1_11 1.784(3) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
O1_12 S1_12 1.521(2) . ?
S1_12 C2_12 1.758(3) . ?
S1_12 C1_12 1.780(3) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
O1_13 S1_13 1.518(2) . ?
S1_13 C1_13 1.772(3) . ?
S1_13 C2_13 1.779(3) . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
O1_14 S1_14 1.542(14) . ?
S1_14 C1_14 1.759(14) . ?
S1_14 C2_14 1.767(14) . ?
C1_14 H1A_14 0.9800 . ?
C1_14 H1B_14 0.9800 . ?
C1_14 H1C_14 0.9800 . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5_3 Ca1 O6_8 168.99(7) . . ?
O5_3 Ca1 O1_9 97.31(7) . . ?
O6_8 Ca1 O1_9 93.70(7) . . ?
O5_3 Ca1 O1_12 84.10(7) . . ?
O6_8 Ca1 O1_12 84.93(7) . . ?
O1_9 Ca1 O1_12 174.95(7) . . ?
O5_3 Ca1 O6_4 81.83(7) . . ?
O6_8 Ca1 O6_4 98.92(7) . . ?
O1_9 Ca1 O6_4 86.05(7) . . ?
O1_12 Ca1 O6_4 89.36(7) . . ?
O5_3 Ca1 O5_6 97.28(7) . 1_455 ?
O6_8 Ca1 O5_6 83.08(7) . 1_455 ?
O1_9 Ca1 O5_6 88.28(7) . 1_455 ?
O1_12 Ca1 O5_6 96.36(7) . 1_455 ?
O6_4 Ca1 O5_6 174.10(7) . 1_455 ?
O5_3 Ca1 S1_12 105.05(5) . . ?
O6_8 Ca1 S1_12 63.94(5) . . ?
O1_9 Ca1 S1_12 157.63(5) . . ?
O1_12 Ca1 S1_12 21.37(5) . . ?
O6_4 Ca1 S1_12 96.36(5) . . ?
O5_6 Ca1 S1_12 89.51(5) 1_455 . ?
O5_3 Ca1 S1_9 91.53(5) . . ?
O6_8 Ca1 S1_9 98.79(6) . . ?
O1_9 Ca1 S1_9 20.70(4) . . ?
O1_12 Ca1 S1_9 154.85(5) . . ?
O6_4 Ca1 S1_9 65.49(5) . . ?
O5_6 Ca1 S1_9 108.77(5) 1_455 . ?
S1_12 Ca1 S1_9 153.73(3) . . ?
O5_3 Ca1 S1_4 97.36(5) . . ?
O6_8 Ca1 S1_4 81.88(6) . . ?
O1_9 Ca1 S1_4 93.34(5) . . ?
O1_12 Ca1 S1_4 81.66(5) . . ?
O6_4 Ca1 S1_4 18.15(5) . . ?
O5_6 Ca1 S1_4 164.94(5) 1_455 . ?
S1_12 Ca1 S1_4 83.30(3) . . ?
S1_9 Ca1 S1_4 74.33(2) . . ?
O1_2 Ca2 O5_4 84.3(4) . . ?
O5_4 Ca2 O1_1 85.4(3) . . ?
O1_2 Ca2 O1_10 179.0(4) . . ?
O5_4 Ca2 O1_10 94.67(7) . . ?
O1_1 Ca2 O1_10 173.9(3) . . ?
O1_2 Ca2 O5_8 94.5(3) . . ?
O5_4 Ca2 O5_8 95.91(7) . . ?
O1_1 Ca2 O5_8 100.6(3) . . ?
O1_10 Ca2 O5_8 85.47(7) . . ?
O1_2 Ca2 O6_7 88.9(4) . . ?
O5_4 Ca2 O6_7 173.16(7) . . ?
O1_1 Ca2 O6_7 87.7(3) . . ?
O1_10 Ca2 O6_7 92.14(7) . . ?
O5_8 Ca2 O6_7 85.38(7) . . ?
O1_2 Ca2 O6_5 93.4(3) . . ?
O5_4 Ca2 O6_5 80.11(7) . . ?
O1_1 Ca2 O6_5 87.4(3) . . ?
O1_10 Ca2 O6_5 86.57(7) . . ?
O5_8 Ca2 O6_5 170.79(7) . . ?
O6_7 Ca2 O6_5 99.57(7) . . ?
O1_2 Ca2 S1_5 84.4(3) . . ?
O5_4 Ca2 S1_5 97.69(5) . . ?
O1_1 Ca2 S1_5 78.1(3) . . ?
O1_10 Ca2 S1_5 95.85(5) . . ?
O5_8 Ca2 S1_5 166.18(5) . . ?
O6_7 Ca2 S1_5 80.83(5) . . ?
O6_5 Ca2 S1_5 20.65(5) . . ?
O1_2 Ca2 S1_10 158.8(3) . . ?
O5_4 Ca2 S1_10 92.73(5) . . ?
O1_1 Ca2 S1_10 152.7(3) . . ?
O1_10 Ca2 S1_10 21.21(5) . . ?
O5_8 Ca2 S1_10 106.68(5) . . ?
O6_7 Ca2 S1_10 93.33(5) . . ?
O6_5 Ca2 S1_10 65.48(5) . . ?
S1_5 Ca2 S1_10 75.17(3) . . ?
O5_4 Ca2 S1_1 100.62(11) . . ?
O1_1 Ca2 S1_1 19.7(3) . . ?
O1_10 Ca2 S1_1 163.40(12) . . ?
O5_8 Ca2 S1_1 86.54(11) . . ?
O6_7 Ca2 S1_1 72.72(11) . . ?
O6_5 Ca2 S1_1 102.32(12) . . ?
S1_5 Ca2 S1_1 88.53(10) . . ?
S1_10 Ca2 S1_1 160.22(9) . . ?
O5_5 Ca3 O1_11 95.09(7) . . ?
O5_5 Ca3 O6_6 160.73(7) . . ?
O1_11 Ca3 O6_6 93.75(7) . . ?
O5_5 Ca3 O1_14 89.6(5) . . ?
O1_11 Ca3 O1_14 162.8(7) . . ?
O6_6 Ca3 O1_14 77.3(6) . . ?
O5_5 Ca3 O1_13 84.48(8) . . ?
O1_11 Ca3 O1_13 178.38(9) . . ?
O6_6 Ca3 O1_13 86.21(8) . . ?
O5_5 Ca3 O6_3 76.80(7) . 1_655 ?
O1_11 Ca3 O6_3 85.05(7) . 1_655 ?
O6_6 Ca3 O6_3 86.96(7) . 1_655 ?
O1_13 Ca3 O6_3 93.33(8) . 1_655 ?
O5_5 Ca3 O5_7 119.33(7) . . ?
O1_11 Ca3 O5_7 87.58(7) . . ?
O6_6 Ca3 O5_7 78.10(7) . . ?
O1_14 Ca3 O5_7 104.6(6) . . ?
O1_13 Ca3 O5_7 93.99(8) . . ?
O6_3 Ca3 O5_7 162.87(7) 1_655 . ?
O5_5 Ca3 O6_7 67.34(7) . . ?
O1_11 Ca3 O6_7 87.26(7) . . ?
O6_6 Ca3 O6_7 130.27(7) . . ?
O1_14 Ca3 O6_7 109.8(7) . . ?
O1_13 Ca3 O6_7 94.00(8) . . ?
O6_3 Ca3 O6_7 142.43(6) 1_655 . ?
O5_7 Ca3 O6_7 52.24(6) . . ?
O5_5 Ca3 S1_7 94.14(6) . . ?
O1_11 Ca3 S1_7 87.65(5) . . ?
O6_6 Ca3 S1_7 103.30(5) . . ?
O1_14 Ca3 S1_7 108.6(6) . . ?
O1_13 Ca3 S1_7 93.93(7) . . ?
O6_3 Ca3 S1_7 167.79(5) 1_655 . ?
O5_7 Ca3 S1_7 25.27(4) . . ?
O6_7 Ca3 S1_7 26.98(4) . . ?
O5_5 Ca3 S1_13 105.45(6) . . ?
O1_11 Ca3 S1_13 159.38(6) . . ?
O6_6 Ca3 S1_13 66.10(5) . . ?
O1_13 Ca3 S1_13 20.97(6) . . ?
O6_3 Ca3 S1_13 97.63(6) 1_655 . ?
O5_7 Ca3 S1_13 84.04(5) . . ?
O6_7 Ca3 S1_13 102.20(5) . . ?
S1_7 Ca3 S1_13 92.64(3) . . ?
O5_5 Ca3 S1_11 88.23(6) . . ?
O1_11 Ca3 S1_11 20.35(5) . . ?
O6_6 Ca3 S1_11 94.24(5) . . ?
O1_14 Ca3 S1_11 144.1(6) . . ?
O1_13 Ca3 S1_11 158.04(7) . . ?
O6_3 Ca3 S1_11 64.80(5) 1_655 . ?
O5_7 Ca3 S1_11 107.62(5) . . ?
O6_7 Ca3 S1_11 102.25(4) . . ?
S1_7 Ca3 S1_11 107.27(3) . . ?
S1_13 Ca3 S1_11 155.11(3) . . ?
S1_1 O1_1 Ca2 128.9(7) . . ?
O1_1 S1_1 C1_1 106.8(6) . . ?
O1_1 S1_1 C2_1 111.2(5) . . ?
C1_1 S1_1 C2_1 99.1(5) . . ?
O1_1 S1_1 Ca2 31.4(5) . . ?
C1_1 S1_1 Ca2 137.8(4) . . ?
C2_1 S1_1 Ca2 96.2(3) . . ?
S1_1 C1_1 H1A_1 109.5 . . ?
S1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
S1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
S1_1 C2_1 H2A_1 109.5 . . ?
S1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
S1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
S1_2 O1_2 Ca2 136.2(9) . . ?
O1_2 S1_2 C2_2 98.7(7) . . ?
O1_2 S1_2 C1_2 104.3(6) . . ?
C2_2 S1_2 C1_2 93.4(5) . . ?
S1_2 C1_2 H1A_2 109.5 . . ?
S1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
S1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
S1_2 C2_2 H2A_2 109.5 . . ?
S1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
S1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C7_3 O1_3 C6_3 103.52(19) . . ?
O3_3 S1_3 O5_3 114.19(12) . . ?
O3_3 S1_3 O6_3 112.84(12) . . ?
O5_3 S1_3 O6_3 111.72(11) . . ?
O3_3 S1_3 C10_3 107.00(12) . . ?
O5_3 S1_3 C10_3 104.87(12) . . ?
O6_3 S1_3 C10_3 105.35(11) . . ?
C13_3 O2_3 H2A_3 109.5 . . ?
C7_3 N1_3 C1_3 104.5(2) . . ?
S1_3 O5_3 Ca1 162.63(12) . . ?
S1_3 O6_3 Ca3 144.07(12) . 1_455 ?
C6_3 C1_3 C2_3 120.7(2) . . ?
C6_3 C1_3 N1_3 108.1(2) . . ?
C2_3 C1_3 N1_3 131.2(2) . . ?
C3_3 C2_3 C1_3 116.3(2) . . ?
C3_3 C2_3 H2_3 121.8 . . ?
C1_3 C2_3 H2_3 121.8 . . ?
C2_3 C3_3 C4_3 122.0(2) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
C4_3 C3_3 H3_3 119.0 . . ?
C5_3 C4_3 C3_3 121.8(3) . . ?
C5_3 C4_3 H4_3 119.1 . . ?
C3_3 C4_3 H4_3 119.1 . . ?
C6_3 C5_3 C4_3 115.4(3) . . ?
C6_3 C5_3 H5_3 122.3 . . ?
C4_3 C5_3 H5_3 122.3 . . ?
C5_3 C6_3 C1_3 123.7(2) . . ?
C5_3 C6_3 O1_3 128.0(2) . . ?
C1_3 C6_3 O1_3 108.3(2) . . ?
N1_3 C7_3 O1_3 115.6(2) . . ?
N1_3 C7_3 C8_3 126.1(2) . . ?
O1_3 C7_3 C8_3 118.3(2) . . ?
C9_3 C8_3 C13_3 120.3(2) . . ?
C9_3 C8_3 C7_3 121.3(2) . . ?
C13_3 C8_3 C7_3 118.3(2) . . ?
C10_3 C9_3 C8_3 120.0(2) . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C9_3 C10_3 C11_3 120.7(2) . . ?
C9_3 C10_3 S1_3 118.64(19) . . ?
C11_3 C10_3 S1_3 120.65(19) . . ?
C12_3 C11_3 C10_3 119.1(2) . . ?
C12_3 C11_3 H11_3 120.5 . . ?
C10_3 C11_3 H11_3 120.5 . . ?
C11_3 C12_3 C13_3 122.1(2) . . ?
C11_3 C12_3 Cl1_3 119.6(2) . . ?
C13_3 C12_3 Cl1_3 118.29(19) . . ?
O2_3 C13_3 C12_3 118.8(2) . . ?
O2_3 C13_3 C8_3 123.5(2) . . ?
C12_3 C13_3 C8_3 117.7(2) . . ?
C7_4 O1_4 C6_4 103.62(19) . . ?
O3_4 S1_4 O5_4 114.79(12) . . ?
O3_4 S1_4 O6_4 112.59(11) . . ?
O5_4 S1_4 O6_4 111.58(11) . . ?
O3_4 S1_4 C10_4 106.23(11) . . ?
O5_4 S1_4 C10_4 105.47(12) . . ?
O6_4 S1_4 C10_4 105.29(11) . . ?
O3_4 S1_4 Ca1 136.72(8) . . ?
O5_4 S1_4 Ca1 82.79(8) . . ?
O6_4 S1_4 Ca1 30.10(7) . . ?
C10_4 S1_4 Ca1 106.17(8) . . ?
C13_4 O2_4 H2A_4 109.5 . . ?
C7_4 N1_4 C1_4 104.8(2) . . ?
S1_4 O5_4 Ca2 155.29(12) . . ?
S1_4 O6_4 Ca1 131.75(11) . . ?
C2_4 C1_4 C6_4 120.5(2) . . ?
C2_4 C1_4 N1_4 131.5(2) . . ?
C6_4 C1_4 N1_4 108.1(2) . . ?
C3_4 C2_4 C1_4 116.7(2) . . ?
C3_4 C2_4 H2_4 121.6 . . ?
C1_4 C2_4 H2_4 121.6 . . ?
C2_4 C3_4 C4_4 122.0(2) . . ?
C2_4 C3_4 H3_4 119.0 . . ?
C4_4 C3_4 H3_4 119.0 . . ?
C3_4 C4_4 C5_4 121.6(3) . . ?
C3_4 C4_4 H4_4 119.2 . . ?
C5_4 C4_4 H4_4 119.2 . . ?
C6_4 C5_4 C4_4 115.3(3) . . ?
C6_4 C5_4 H5_4 122.4 . . ?
C4_4 C5_4 H5_4 122.4 . . ?
C5_4 C6_4 O1_4 128.1(2) . . ?
C5_4 C6_4 C1_4 123.9(2) . . ?
O1_4 C6_4 C1_4 108.0(2) . . ?
N1_4 C7_4 O1_4 115.5(2) . . ?
N1_4 C7_4 C8_4 126.2(2) . . ?
O1_4 C7_4 C8_4 118.3(2) . . ?
C9_4 C8_4 C13_4 119.8(2) . . ?
C9_4 C8_4 C7_4 121.3(2) . . ?
C13_4 C8_4 C7_4 118.9(2) . . ?
C10_4 C9_4 C8_4 120.2(2) . . ?
C10_4 C9_4 H9_4 119.9 . . ?
C8_4 C9_4 H9_4 119.9 . . ?
C9_4 C10_4 C11_4 120.8(2) . . ?
C9_4 C10_4 S1_4 118.34(19) . . ?
C11_4 C10_4 S1_4 120.81(19) . . ?
C12_4 C11_4 C10_4 118.9(2) . . ?
C12_4 C11_4 H11_4 120.6 . . ?
C10_4 C11_4 H11_4 120.6 . . ?
C11_4 C12_4 C13_4 122.2(2) . . ?
C11_4 C12_4 Cl1_4 119.9(2) . . ?
C13_4 C12_4 Cl1_4 117.87(19) . . ?
O2_4 C13_4 C12_4 119.0(2) . . ?
O2_4 C13_4 C8_4 122.9(2) . . ?
C12_4 C13_4 C8_4 118.1(2) . . ?
C7_5 O1_5 C6_5 103.79(19) . . ?
O3_5 S1_5 O5_5 114.70(12) . . ?
O3_5 S1_5 O6_5 112.28(12) . . ?
O5_5 S1_5 O6_5 111.53(12) . . ?
O3_5 S1_5 C10_5 106.43(12) . . ?
O5_5 S1_5 C10_5 105.62(12) . . ?
O6_5 S1_5 C10_5 105.47(12) . . ?
O3_5 S1_5 Ca2 138.52(9) . . ?
O5_5 S1_5 Ca2 78.02(9) . . ?
O6_5 S1_5 Ca2 34.69(8) . . ?
C10_5 S1_5 Ca2 107.39(9) . . ?
C13_5 O2_5 H2A_5 109.5 . . ?
C7_5 N1_5 C1_5 104.1(2) . . ?
S1_5 O5_5 Ca3 166.71(13) . . ?
S1_5 O6_5 Ca2 124.66(11) . . ?
C6_5 C1_5 C2_5 120.3(2) . . ?
C6_5 C1_5 N1_5 108.4(2) . . ?
C2_5 C1_5 N1_5 131.2(2) . . ?
C3_5 C2_5 C1_5 116.5(2) . . ?
C3_5 C2_5 H2_5 121.7 . . ?
C1_5 C2_5 H2_5 121.7 . . ?
C2_5 C3_5 C4_5 122.4(2) . . ?
C2_5 C3_5 H3_5 118.8 . . ?
C4_5 C3_5 H3_5 118.8 . . ?
C5_5 C4_5 C3_5 121.3(3) . . ?
C5_5 C4_5 H4_5 119.4 . . ?
C3_5 C4_5 H4_5 119.4 . . ?
C6_5 C5_5 C4_5 115.6(2) . . ?
C6_5 C5_5 H5_5 122.2 . . ?
C4_5 C5_5 H5_5 122.2 . . ?
C5_5 C6_5 O1_5 128.3(2) . . ?
C5_5 C6_5 C1_5 123.8(2) . . ?
O1_5 C6_5 C1_5 107.9(2) . . ?
N1_5 C7_5 O1_5 115.8(2) . . ?
N1_5 C7_5 C8_5 126.1(2) . . ?
O1_5 C7_5 C8_5 118.1(2) . . ?
C9_5 C8_5 C13_5 120.2(2) . . ?
C9_5 C8_5 C7_5 120.5(2) . . ?
C13_5 C8_5 C7_5 119.3(2) . . ?
C10_5 C9_5 C8_5 120.2(2) . . ?
C10_5 C9_5 H9_5 119.9 . . ?
C8_5 C9_5 H9_5 119.9 . . ?
C9_5 C10_5 C11_5 120.8(2) . . ?
C9_5 C10_5 S1_5 118.7(2) . . ?
C11_5 C10_5 S1_5 120.56(19) . . ?
C12_5 C11_5 C10_5 118.9(2) . . ?
C12_5 C11_5 H11_5 120.6 . . ?
C10_5 C11_5 H11_5 120.6 . . ?
C11_5 C12_5 C13_5 121.9(2) . . ?
C11_5 C12_5 Cl1_5 119.5(2) . . ?
C13_5 C12_5 Cl1_5 118.60(19) . . ?
O2_5 C13_5 C12_5 119.1(2) . . ?
O2_5 C13_5 C8_5 122.9(2) . . ?
C12_5 C13_5 C8_5 118.0(2) . . ?
C7_6 O1_6 C6_6 103.91(19) . . ?
O3_6 S1_6 O6_6 113.15(12) . . ?
O3_6 S1_6 O5_6 113.74(11) . . ?
O6_6 S1_6 O5_6 110.97(11) . . ?
O3_6 S1_6 C10_6 106.06(11) . . ?
O6_6 S1_6 C10_6 106.90(11) . . ?
O5_6 S1_6 C10_6 105.34(11) . . ?
C13_6 O2_6 H2A_6 109.5 . . ?
C7_6 N1_6 C1_6 104.3(2) . . ?
S1_6 O5_6 Ca1 135.32(11) . 1_655 ?
S1_6 O6_6 Ca3 153.99(12) . . ?
C6_6 C1_6 C2_6 120.2(2) . . ?
C6_6 C1_6 N1_6 108.7(2) . . ?
C2_6 C1_6 N1_6 131.1(2) . . ?
C3_6 C2_6 C1_6 116.6(2) . . ?
C3_6 C2_6 H2_6 121.7 . . ?
C1_6 C2_6 H2_6 121.7 . . ?
C2_6 C3_6 C4_6 121.7(2) . . ?
C2_6 C3_6 H3_6 119.2 . . ?
C4_6 C3_6 H3_6 119.2 . . ?
C5_6 C4_6 C3_6 122.0(2) . . ?
C5_6 C4_6 H4_6 119.0 . . ?
C3_6 C4_6 H4_6 119.0 . . ?
C6_6 C5_6 C4_6 115.3(2) . . ?
C6_6 C5_6 H5_6 122.3 . . ?
C4_6 C5_6 H5_6 122.3 . . ?
C5_6 C6_6 C1_6 124.2(2) . . ?
C5_6 C6_6 O1_6 127.9(2) . . ?
C1_6 C6_6 O1_6 107.9(2) . . ?
N1_6 C7_6 O1_6 115.2(2) . . ?
N1_6 C7_6 C8_6 126.3(2) . . ?
O1_6 C7_6 C8_6 118.5(2) . . ?
C9_6 C8_6 C13_6 120.7(2) . . ?
C9_6 C8_6 C7_6 120.5(2) . . ?
C13_6 C8_6 C7_6 118.8(2) . . ?
C10_6 C9_6 C8_6 120.3(2) . . ?
C10_6 C9_6 H9_6 119.9 . . ?
C8_6 C9_6 H9_6 119.9 . . ?
C9_6 C10_6 C11_6 120.0(2) . . ?
C9_6 C10_6 S1_6 119.06(19) . . ?
C11_6 C10_6 S1_6 120.89(19) . . ?
C12_6 C11_6 C10_6 119.2(2) . . ?
C12_6 C11_6 H11_6 120.4 . . ?
C10_6 C11_6 H11_6 120.4 . . ?
C11_6 C12_6 C13_6 121.8(2) . . ?
C11_6 C12_6 Cl1_6 119.7(2) . . ?
C13_6 C12_6 Cl1_6 118.42(19) . . ?
O2_6 C13_6 C8_6 123.7(2) . . ?
O2_6 C13_6 C12_6 118.3(2) . . ?
C8_6 C13_6 C12_6 118.0(2) . . ?
C7_7 O1_7 C6_7 103.60(19) . . ?
O3_7 S1_7 O5_7 115.09(12) . . ?
O3_7 S1_7 O6_7 114.38(12) . . ?
O5_7 S1_7 O6_7 108.23(12) . . ?
O3_7 S1_7 C10_7 106.13(12) . . ?
O5_7 S1_7 C10_7 106.07(12) . . ?
O6_7 S1_7 C10_7 106.24(12) . . ?
O3_7 S1_7 Ca3 133.58(8) . . ?
O5_7 S1_7 Ca3 45.67(8) . . ?
O6_7 S1_7 Ca3 62.59(8) . . ?
C10_7 S1_7 Ca3 119.39(9) . . ?
C13_7 O2_7 H2A_7 109.5 . . ?
C7_7 N1_7 C1_7 104.3(2) . . ?
S1_7 O5_7 Ca3 109.07(10) . . ?
S1_7 O6_7 Ca2 141.80(12) . . ?
S1_7 O6_7 Ca3 90.43(9) . . ?
Ca2 O6_7 Ca3 127.32(8) . . ?
C6_7 C1_7 C2_7 120.1(2) . . ?
C6_7 C1_7 N1_7 108.6(2) . . ?
C2_7 C1_7 N1_7 131.3(2) . . ?
C3_7 C2_7 C1_7 116.9(2) . . ?
C3_7 C2_7 H2_7 121.6 . . ?
C1_7 C2_7 H2_7 121.6 . . ?
C2_7 C3_7 C4_7 121.5(3) . . ?
C2_7 C3_7 H3_7 119.3 . . ?
C4_7 C3_7 H3_7 119.3 . . ?
C5_7 C4_7 C3_7 122.2(3) . . ?
C5_7 C4_7 H4_7 118.9 . . ?
C3_7 C4_7 H4_7 118.9 . . ?
C6_7 C5_7 C4_7 114.9(3) . . ?
C6_7 C5_7 H5_7 122.6 . . ?
C4_7 C5_7 H5_7 122.6 . . ?
C5_7 C6_7 C1_7 124.5(2) . . ?
C5_7 C6_7 O1_7 127.4(2) . . ?
C1_7 C6_7 O1_7 108.0(2) . . ?
N1_7 C7_7 O1_7 115.5(2) . . ?
N1_7 C7_7 C8_7 126.4(2) . . ?
O1_7 C7_7 C8_7 118.1(2) . . ?
C9_7 C8_7 C13_7 120.3(2) . . ?
C9_7 C8_7 C7_7 121.1(2) . . ?
C13_7 C8_7 C7_7 118.6(2) . . ?
C10_7 C9_7 C8_7 120.4(2) . . ?
C10_7 C9_7 H9_7 119.8 . . ?
C8_7 C9_7 H9_7 119.8 . . ?
C9_7 C10_7 C11_7 120.8(2) . . ?
C9_7 C10_7 S1_7 119.9(2) . . ?
C11_7 C10_7 S1_7 119.29(19) . . ?
C12_7 C11_7 C10_7 118.8(2) . . ?
C12_7 C11_7 H11_7 120.6 . . ?
C10_7 C11_7 H11_7 120.6 . . ?
C11_7 C12_7 C13_7 121.6(2) . . ?
C11_7 C12_7 Cl1_7 119.5(2) . . ?
C13_7 C12_7 Cl1_7 118.86(19) . . ?
O2_7 C13_7 C12_7 118.4(2) . . ?
O2_7 C13_7 C8_7 123.6(2) . . ?
C12_7 C13_7 C8_7 118.1(2) . . ?
C7_8 O1_8 C6_8 103.80(19) . . ?
O3_8 S1_8 O6_8 112.88(13) . . ?
O3_8 S1_8 O5_8 113.19(12) . . ?
O6_8 S1_8 O5_8 111.41(12) . . ?
O3_8 S1_8 C10_8 105.98(12) . . ?
O6_8 S1_8 C10_8 106.66(12) . . ?
O5_8 S1_8 C10_8 106.11(12) . . ?
C13_8 O2_8 H2A_8 109.5 . . ?
C7_8 N1_8 C1_8 104.5(2) . . ?
S1_8 O5_8 Ca2 136.69(11) . . ?
S1_8 O6_8 Ca1 160.33(12) . . ?
C6_8 C1_8 C2_8 119.8(2) . . ?
C6_8 C1_8 N1_8 108.5(2) . . ?
C2_8 C1_8 N1_8 131.7(2) . . ?
C3_8 C2_8 C1_8 117.0(2) . . ?
C3_8 C2_8 H2_8 121.5 . . ?
C1_8 C2_8 H2_8 121.5 . . ?
C2_8 C3_8 C4_8 122.0(3) . . ?
C2_8 C3_8 H3_8 119.0 . . ?
C4_8 C3_8 H3_8 119.0 . . ?
C5_8 C4_8 C3_8 121.8(3) . . ?
C5_8 C4_8 H4_8 119.1 . . ?
C3_8 C4_8 H4_8 119.1 . . ?
C6_8 C5_8 C4_8 115.0(3) . . ?
C6_8 C5_8 H5_8 122.5 . . ?
C4_8 C5_8 H5_8 122.5 . . ?
C5_8 C6_8 O1_8 127.5(2) . . ?
C5_8 C6_8 C1_8 124.4(2) . . ?
O1_8 C6_8 C1_8 108.0(2) . . ?
N1_8 C7_8 O1_8 115.1(2) . . ?
N1_8 C7_8 C8_8 126.7(2) . . ?
O1_8 C7_8 C8_8 118.2(2) . . ?
C9_8 C8_8 C13_8 120.4(2) . . ?
C9_8 C8_8 C7_8 120.7(2) . . ?
C13_8 C8_8 C7_8 118.8(2) . . ?
C10_8 C9_8 C8_8 120.6(2) . . ?
C10_8 C9_8 H9_8 119.7 . . ?
C8_8 C9_8 H9_8 119.7 . . ?
C9_8 C10_8 C11_8 120.5(2) . . ?
C9_8 C10_8 S1_8 118.59(19) . . ?
C11_8 C10_8 S1_8 121.0(2) . . ?
C12_8 C11_8 C10_8 119.0(2) . . ?
C12_8 C11_8 H11_8 120.5 . . ?
C10_8 C11_8 H11_8 120.5 . . ?
C11_8 C12_8 C13_8 121.8(2) . . ?
C11_8 C12_8 Cl1_8 119.9(2) . . ?
C13_8 C12_8 Cl1_8 118.34(19) . . ?
O2_8 C13_8 C12_8 118.8(2) . . ?
O2_8 C13_8 C8_8 123.4(2) . . ?
C12_8 C13_8 C8_8 117.8(2) . . ?
S1_9 O1_9 Ca1 126.74(10) . . ?
O1_9 S1_9 C2_9 105.04(13) . . ?
O1_9 S1_9 C1_9 104.46(12) . . ?
C2_9 S1_9 C1_9 98.14(14) . . ?
O1_9 S1_9 Ca1 32.56(7) . . ?
C2_9 S1_9 Ca1 109.22(10) . . ?
C1_9 S1_9 Ca1 133.05(10) . . ?
S1_9 C1_9 H1A_9 109.5 . . ?
S1_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
S1_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
S1_9 C2_9 H2A_9 109.5 . . ?
S1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
S1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
S1_10 O1_10 Ca2 125.26(11) . . ?
O1_10 S1_10 C2_10 104.95(13) . . ?
O1_10 S1_10 C1_10 104.31(12) . . ?
C2_10 S1_10 C1_10 98.42(15) . . ?
O1_10 S1_10 Ca2 33.53(7) . . ?
C2_10 S1_10 Ca2 109.99(10) . . ?
C1_10 S1_10 Ca2 133.16(10) . . ?
S1_10 C1_10 H1A_10 109.5 . . ?
S1_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
S1_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
S1_10 C2_10 H2A_10 109.5 . . ?
S1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
S1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
S1_11 O1_11 Ca3 127.87(11) . . ?
O1_11 S1_11 C2_11 104.72(13) . . ?
O1_11 S1_11 C1_11 104.18(12) . . ?
C2_11 S1_11 C1_11 98.25(15) . . ?
O1_11 S1_11 Ca3 31.78(7) . . ?
C2_11 S1_11 Ca3 107.53(10) . . ?
C1_11 S1_11 Ca3 132.89(10) . . ?
S1_11 C1_11 H1A_11 109.5 . . ?
S1_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
S1_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
S1_11 C2_11 H2A_11 109.5 . . ?
S1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
S1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
S1_12 O1_12 Ca1 124.59(11) . . ?
O1_12 S1_12 C2_12 105.30(14) . . ?
O1_12 S1_12 C1_12 105.17(13) . . ?
C2_12 S1_12 C1_12 99.07(15) . . ?
O1_12 S1_12 Ca1 34.03(7) . . ?
C2_12 S1_12 Ca1 93.14(10) . . ?
C1_12 S1_12 Ca1 139.12(11) . . ?
S1_12 C1_12 H1A_12 109.5 . . ?
S1_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
S1_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
S1_12 C2_12 H2A_12 109.5 . . ?
S1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
S1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
S1_13 O1_13 Ca3 125.53(13) . . ?
O1_13 S1_13 C1_13 105.63(15) . . ?
O1_13 S1_13 C2_13 104.49(15) . . ?
C1_13 S1_13 C2_13 97.78(16) . . ?
O1_13 S1_13 Ca3 33.49(9) . . ?
C1_13 S1_13 Ca3 103.67(11) . . ?
C2_13 S1_13 Ca3 136.67(12) . . ?
S1_13 C1_13 H1A_13 109.5 . . ?
S1_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
S1_13 C1_13 H1C_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
S1_13 C2_13 H2A_13 109.5 . . ?
S1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
S1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
S1_14 O1_14 Ca3 129.4(14) . . ?
O1_14 S1_14 C1_14 106.1(13) . . ?
O1_14 S1_14 C2_14 104.9(13) . . ?
C1_14 S1_14 C2_14 97.4(13) . . ?
S1_14 C1_14 H1A_14 109.5 . . ?
S1_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1B_14 109.5 . . ?
S1_14 C1_14 H1C_14 109.5 . . ?
H1A_14 C1_14 H1C_14 109.5 . . ?
H1B_14 C1_14 H1C_14 109.5 . . ?
S1_14 C2_14 H2A_14 109.5 . . ?
S1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
S1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca2 O1_1 S1_1 C1_1 -172.8(7) . . . . ?
Ca2 O1_1 S1_1 C2_1 -65.6(10) . . . . ?
Ca2 O1_2 S1_2 C2_2 -128.9(10) . . . . ?
Ca2 O1_2 S1_2 C1_2 135.4(9) . . . . ?
O3_3 S1_3 O5_3 Ca1 -9.9(4) . . . . ?
O6_3 S1_3 O5_3 Ca1 119.7(4) . . . . ?
C10_3 S1_3 O5_3 Ca1 -126.7(4) . . . . ?
O3_3 S1_3 O6_3 Ca3 140.90(18) . . . 1_455 ?
O5_3 S1_3 O6_3 Ca3 10.6(2) . . . 1_455 ?
C10_3 S1_3 O6_3 Ca3 -102.70(19) . . . 1_455 ?
C7_3 N1_3 C1_3 C6_3 -0.4(3) . . . . ?
C7_3 N1_3 C1_3 C2_3 178.2(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.9(4) . . . . ?
N1_3 C1_3 C2_3 C3_3 -177.6(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -2.3(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.0(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.4(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.0(4) . . . . ?
C4_3 C5_3 C6_3 O1_3 178.1(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.7(4) . . . . ?
N1_3 C1_3 C6_3 C5_3 179.5(3) . . . . ?
C2_3 C1_3 C6_3 O1_3 -178.5(2) . . . . ?
N1_3 C1_3 C6_3 O1_3 0.2(3) . . . . ?
C7_3 O1_3 C6_3 C5_3 -179.2(3) . . . . ?
C7_3 O1_3 C6_3 C1_3 0.0(3) . . . . ?
C1_3 N1_3 C7_3 O1_3 0.5(3) . . . . ?
C1_3 N1_3 C7_3 C8_3 -179.1(2) . . . . ?
C6_3 O1_3 C7_3 N1_3 -0.4(3) . . . . ?
C6_3 O1_3 C7_3 C8_3 179.3(2) . . . . ?
N1_3 C7_3 C8_3 C9_3 173.1(3) . . . . ?
O1_3 C7_3 C8_3 C9_3 -6.6(4) . . . . ?
N1_3 C7_3 C8_3 C13_3 -5.0(4) . . . . ?
O1_3 C7_3 C8_3 C13_3 175.4(2) . . . . ?
C13_3 C8_3 C9_3 C10_3 -1.2(4) . . . . ?
C7_3 C8_3 C9_3 C10_3 -179.2(2) . . . . ?
C8_3 C9_3 C10_3 C11_3 -1.9(4) . . . . ?
C8_3 C9_3 C10_3 S1_3 177.33(19) . . . . ?
O3_3 S1_3 C10_3 C9_3 63.4(2) . . . . ?
O5_3 S1_3 C10_3 C9_3 -174.93(19) . . . . ?
O6_3 S1_3 C10_3 C9_3 -56.9(2) . . . . ?
O3_3 S1_3 C10_3 C11_3 -117.4(2) . . . . ?
O5_3 S1_3 C10_3 C11_3 4.3(2) . . . . ?
O6_3 S1_3 C10_3 C11_3 122.3(2) . . . . ?
C9_3 C10_3 C11_3 C12_3 3.3(4) . . . . ?
S1_3 C10_3 C11_3 C12_3 -175.89(19) . . . . ?
C10_3 C11_3 C12_3 C13_3 -1.7(4) . . . . ?
C10_3 C11_3 C12_3 Cl1_3 176.23(19) . . . . ?
C11_3 C12_3 C13_3 O2_3 178.9(2) . . . . ?
Cl1_3 C12_3 C13_3 O2_3 0.9(3) . . . . ?
C11_3 C12_3 C13_3 C8_3 -1.2(4) . . . . ?
Cl1_3 C12_3 C13_3 C8_3 -179.19(19) . . . . ?
C9_3 C8_3 C13_3 O2_3 -177.4(2) . . . . ?
C7_3 C8_3 C13_3 O2_3 0.7(4) . . . . ?
C9_3 C8_3 C13_3 C12_3 2.7(4) . . . . ?
C7_3 C8_3 C13_3 C12_3 -179.2(2) . . . . ?
O3_4 S1_4 O5_4 Ca2 -2.6(3) . . . . ?
O6_4 S1_4 O5_4 Ca2 127.0(3) . . . . ?
C10_4 S1_4 O5_4 Ca2 -119.2(3) . . . . ?
Ca1 S1_4 O5_4 Ca2 136.0(3) . . . . ?
O3_4 S1_4 O6_4 Ca1 148.72(13) . . . . ?
O5_4 S1_4 O6_4 Ca1 17.96(17) . . . . ?
C10_4 S1_4 O6_4 Ca1 -95.97(15) . . . . ?
C7_4 N1_4 C1_4 C2_4 178.8(3) . . . . ?
C7_4 N1_4 C1_4 C6_4 0.1(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0(4) . . . . ?
N1_4 C1_4 C2_4 C3_4 -178.6(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.8(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.7(4) . . . . ?
C4_4 C5_4 C6_4 O1_4 178.7(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.6(4) . . . . ?
C7_4 O1_4 C6_4 C5_4 179.7(3) . . . . ?
C7_4 O1_4 C6_4 C1_4 0.0(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.3(4) . . . . ?
N1_4 C1_4 C6_4 C5_4 -179.8(3) . . . . ?
C2_4 C1_4 C6_4 O1_4 -178.9(2) . . . . ?
N1_4 C1_4 C6_4 O1_4 -0.1(3) . . . . ?
C1_4 N1_4 C7_4 O1_4 -0.2(3) . . . . ?
C1_4 N1_4 C7_4 C8_4 -179.3(2) . . . . ?
C6_4 O1_4 C7_4 N1_4 0.1(3) . . . . ?
C6_4 O1_4 C7_4 C8_4 179.3(2) . . . . ?
N1_4 C7_4 C8_4 C9_4 174.4(2) . . . . ?
O1_4 C7_4 C8_4 C9_4 -4.6(4) . . . . ?
N1_4 C7_4 C8_4 C13_4 -5.2(4) . . . . ?
O1_4 C7_4 C8_4 C13_4 175.7(2) . . . . ?
C13_4 C8_4 C9_4 C10_4 -0.5(4) . . . . ?
C7_4 C8_4 C9_4 C10_4 179.9(2) . . . . ?
C8_4 C9_4 C10_4 C11_4 -0.5(4) . . . . ?
C8_4 C9_4 C10_4 S1_4 -179.77(19) . . . . ?
O3_4 S1_4 C10_4 C9_4 66.7(2) . . . . ?
O5_4 S1_4 C10_4 C9_4 -171.08(19) . . . . ?
O6_4 S1_4 C10_4 C9_4 -53.0(2) . . . . ?
Ca1 S1_4 C10_4 C9_4 -84.3(2) . . . . ?
O3_4 S1_4 C10_4 C11_4 -112.6(2) . . . . ?
O5_4 S1_4 C10_4 C11_4 9.7(2) . . . . ?
O6_4 S1_4 C10_4 C11_4 127.8(2) . . . . ?
Ca1 S1_4 C10_4 C11_4 96.5(2) . . . . ?
C9_4 C10_4 C11_4 C12_4 0.6(4) . . . . ?
S1_4 C10_4 C11_4 C12_4 179.83(19) . . . . ?
C10_4 C11_4 C12_4 C13_4 0.3(4) . . . . ?
C10_4 C11_4 C12_4 Cl1_4 179.69(19) . . . . ?
C11_4 C12_4 C13_4 O2_4 178.5(2) . . . . ?
Cl1_4 C12_4 C13_4 O2_4 -0.9(3) . . . . ?
C11_4 C12_4 C13_4 C8_4 -1.3(4) . . . . ?
Cl1_4 C12_4 C13_4 C8_4 179.32(19) . . . . ?
C9_4 C8_4 C13_4 O2_4 -178.4(2) . . . . ?
C7_4 C8_4 C13_4 O2_4 1.2(4) . . . . ?
C9_4 C8_4 C13_4 C12_4 1.3(4) . . . . ?
C7_4 C8_4 C13_4 C12_4 -179.0(2) . . . . ?
O3_5 S1_5 O5_5 Ca3 -19.5(6) . . . . ?
O6_5 S1_5 O5_5 Ca3 109.6(6) . . . . ?
C10_5 S1_5 O5_5 Ca3 -136.4(5) . . . . ?
Ca2 S1_5 O5_5 Ca3 118.7(6) . . . . ?
O3_5 S1_5 O6_5 Ca2 146.16(12) . . . . ?
O5_5 S1_5 O6_5 Ca2 15.83(16) . . . . ?
C10_5 S1_5 O6_5 Ca2 -98.35(14) . . . . ?
C7_5 N1_5 C1_5 C6_5 0.0(3) . . . . ?
C7_5 N1_5 C1_5 C2_5 178.4(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.1(4) . . . . ?
N1_5 C1_5 C2_5 C3_5 -178.2(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.9(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.7(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.5(4) . . . . ?
C4_5 C5_5 C6_5 O1_5 178.4(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.5(4) . . . . ?
C7_5 O1_5 C6_5 C5_5 -179.9(3) . . . . ?
C7_5 O1_5 C6_5 C1_5 0.0(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.4(4) . . . . ?
N1_5 C1_5 C6_5 C5_5 179.9(2) . . . . ?
C2_5 C1_5 C6_5 O1_5 -178.5(2) . . . . ?
N1_5 C1_5 C6_5 O1_5 0.0(3) . . . . ?
C1_5 N1_5 C7_5 O1_5 -0.1(3) . . . . ?
C1_5 N1_5 C7_5 C8_5 -179.9(2) . . . . ?
C6_5 O1_5 C7_5 N1_5 0.1(3) . . . . ?
C6_5 O1_5 C7_5 C8_5 179.9(2) . . . . ?
N1_5 C7_5 C8_5 C9_5 174.3(3) . . . . ?
O1_5 C7_5 C8_5 C9_5 -5.6(4) . . . . ?
N1_5 C7_5 C8_5 C13_5 -4.6(4) . . . . ?
O1_5 C7_5 C8_5 C13_5 175.5(2) . . . . ?
C13_5 C8_5 C9_5 C10_5 -1.1(4) . . . . ?
C7_5 C8_5 C9_5 C10_5 180.0(2) . . . . ?
C8_5 C9_5 C10_5 C11_5 -0.2(4) . . . . ?
C8_5 C9_5 C10_5 S1_5 -179.62(19) . . . . ?
O3_5 S1_5 C10_5 C9_5 70.2(2) . . . . ?
O5_5 S1_5 C10_5 C9_5 -167.4(2) . . . . ?
O6_5 S1_5 C10_5 C9_5 -49.2(2) . . . . ?
Ca2 S1_5 C10_5 C9_5 -85.4(2) . . . . ?
O3_5 S1_5 C10_5 C11_5 -109.2(2) . . . . ?
O5_5 S1_5 C10_5 C11_5 13.2(2) . . . . ?
O6_5 S1_5 C10_5 C11_5 131.4(2) . . . . ?
Ca2 S1_5 C10_5 C11_5 95.2(2) . . . . ?
C9_5 C10_5 C11_5 C12_5 0.9(4) . . . . ?
S1_5 C10_5 C11_5 C12_5 -179.7(2) . . . . ?
C10_5 C11_5 C12_5 C13_5 -0.2(4) . . . . ?
C10_5 C11_5 C12_5 Cl1_5 178.89(19) . . . . ?
C11_5 C12_5 C13_5 O2_5 179.2(2) . . . . ?
Cl1_5 C12_5 C13_5 O2_5 0.1(3) . . . . ?
C11_5 C12_5 C13_5 C8_5 -1.1(4) . . . . ?
Cl1_5 C12_5 C13_5 C8_5 179.83(19) . . . . ?
C9_5 C8_5 C13_5 O2_5 -178.6(2) . . . . ?
C7_5 C8_5 C13_5 O2_5 0.3(4) . . . . ?
C9_5 C8_5 C13_5 C12_5 1.7(4) . . . . ?
C7_5 C8_5 C13_5 C12_5 -179.3(2) . . . . ?
O3_6 S1_6 O5_6 Ca1 -135.23(14) . . . 1_655 ?
O6_6 S1_6 O5_6 Ca1 -6.30(19) . . . 1_655 ?
C10_6 S1_6 O5_6 Ca1 109.04(16) . . . 1_655 ?
O3_6 S1_6 O6_6 Ca3 -75.6(3) . . . . ?
O5_6 S1_6 O6_6 Ca3 155.2(3) . . . . ?
C10_6 S1_6 O6_6 Ca3 40.8(3) . . . . ?
C7_6 N1_6 C1_6 C6_6 0.0(3) . . . . ?
C7_6 N1_6 C1_6 C2_6 178.5(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.1(4) . . . . ?
N1_6 C1_6 C2_6 C3_6 -178.3(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.4(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.3(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.2(4) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.6(4) . . . . ?
C4_6 C5_6 C6_6 O1_6 178.5(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.5(4) . . . . ?
N1_6 C1_6 C6_6 C5_6 179.2(3) . . . . ?
C2_6 C1_6 C6_6 O1_6 -178.8(2) . . . . ?
N1_6 C1_6 C6_6 O1_6 -0.1(3) . . . . ?
C7_6 O1_6 C6_6 C5_6 -179.1(3) . . . . ?
C7_6 O1_6 C6_6 C1_6 0.1(3) . . . . ?
C1_6 N1_6 C7_6 O1_6 0.0(3) . . . . ?
C1_6 N1_6 C7_6 C8_6 179.7(2) . . . . ?
C6_6 O1_6 C7_6 N1_6 -0.1(3) . . . . ?
C6_6 O1_6 C7_6 C8_6 -179.7(2) . . . . ?
N1_6 C7_6 C8_6 C9_6 177.7(2) . . . . ?
O1_6 C7_6 C8_6 C9_6 -2.7(4) . . . . ?
N1_6 C7_6 C8_6 C13_6 -3.1(4) . . . . ?
O1_6 C7_6 C8_6 C13_6 176.5(2) . . . . ?
C13_6 C8_6 C9_6 C10_6 -0.1(4) . . . . ?
C7_6 C8_6 C9_6 C10_6 179.1(2) . . . . ?
C8_6 C9_6 C10_6 C11_6 0.1(4) . . . . ?
C8_6 C9_6 C10_6 S1_6 -179.93(19) . . . . ?
O3_6 S1_6 C10_6 C9_6 32.4(2) . . . . ?
O6_6 S1_6 C10_6 C9_6 -88.6(2) . . . . ?
O5_6 S1_6 C10_6 C9_6 153.3(2) . . . . ?
O3_6 S1_6 C10_6 C11_6 -147.6(2) . . . . ?
O6_6 S1_6 C10_6 C11_6 91.4(2) . . . . ?
O5_6 S1_6 C10_6 C11_6 -26.7(2) . . . . ?
C9_6 C10_6 C11_6 C12_6 -0.1(4) . . . . ?
S1_6 C10_6 C11_6 C12_6 179.95(19) . . . . ?
C10_6 C11_6 C12_6 C13_6 0.0(4) . . . . ?
C10_6 C11_6 C12_6 Cl1_6 -178.78(19) . . . . ?
C9_6 C8_6 C13_6 O2_6 179.2(2) . . . . ?
C7_6 C8_6 C13_6 O2_6 0.0(4) . . . . ?
C9_6 C8_6 C13_6 C12_6 0.0(4) . . . . ?
C7_6 C8_6 C13_6 C12_6 -179.1(2) . . . . ?
C11_6 C12_6 C13_6 O2_6 -179.2(2) . . . . ?
Cl1_6 C12_6 C13_6 O2_6 -0.4(3) . . . . ?
C11_6 C12_6 C13_6 C8_6 0.0(4) . . . . ?
Cl1_6 C12_6 C13_6 C8_6 178.84(19) . . . . ?
O3_7 S1_7 O5_7 Ca3 -127.36(11) . . . . ?
O6_7 S1_7 O5_7 Ca3 1.98(13) . . . . ?
C10_7 S1_7 O5_7 Ca3 115.64(11) . . . . ?
O3_7 S1_7 O6_7 Ca2 -43.7(2) . . . . ?
O5_7 S1_7 O6_7 Ca2 -173.48(16) . . . . ?
C10_7 S1_7 O6_7 Ca2 73.0(2) . . . . ?
Ca3 S1_7 O6_7 Ca2 -171.9(2) . . . . ?
O3_7 S1_7 O6_7 Ca3 128.14(10) . . . . ?
O5_7 S1_7 O6_7 Ca3 -1.60(10) . . . . ?
C10_7 S1_7 O6_7 Ca3 -115.14(10) . . . . ?
C7_7 N1_7 C1_7 C6_7 0.3(3) . . . . ?
C7_7 N1_7 C1_7 C2_7 178.9(3) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.1(4) . . . . ?
N1_7 C1_7 C2_7 C3_7 -178.4(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.6(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.7(4) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.2(4) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.4(4) . . . . ?
C4_7 C5_7 C6_7 O1_7 178.8(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.4(4) . . . . ?
N1_7 C1_7 C6_7 C5_7 179.2(3) . . . . ?
C2_7 C1_7 C6_7 O1_7 -178.9(2) . . . . ?
N1_7 C1_7 C6_7 O1_7 -0.1(3) . . . . ?
C7_7 O1_7 C6_7 C5_7 -179.5(3) . . . . ?
C7_7 O1_7 C6_7 C1_7 -0.2(3) . . . . ?
C1_7 N1_7 C7_7 O1_7 -0.4(3) . . . . ?
C1_7 N1_7 C7_7 C8_7 -179.9(2) . . . . ?
C6_7 O1_7 C7_7 N1_7 0.4(3) . . . . ?
C6_7 O1_7 C7_7 C8_7 179.9(2) . . . . ?
N1_7 C7_7 C8_7 C9_7 178.1(3) . . . . ?
O1_7 C7_7 C8_7 C9_7 -1.3(4) . . . . ?
N1_7 C7_7 C8_7 C13_7 -2.9(4) . . . . ?
O1_7 C7_7 C8_7 C13_7 177.6(2) . . . . ?
C13_7 C8_7 C9_7 C10_7 0.1(4) . . . . ?
C7_7 C8_7 C9_7 C10_7 179.1(2) . . . . ?
C8_7 C9_7 C10_7 C11_7 0.2(4) . . . . ?
C8_7 C9_7 C10_7 S1_7 -179.25(19) . . . . ?
O3_7 S1_7 C10_7 C9_7 14.2(2) . . . . ?
O5_7 S1_7 C10_7 C9_7 137.1(2) . . . . ?
O6_7 S1_7 C10_7 C9_7 -107.9(2) . . . . ?
Ca3 S1_7 C10_7 C9_7 -175.20(17) . . . . ?
O3_7 S1_7 C10_7 C11_7 -165.2(2) . . . . ?
O5_7 S1_7 C10_7 C11_7 -42.4(2) . . . . ?
O6_7 S1_7 C10_7 C11_7 72.7(2) . . . . ?
Ca3 S1_7 C10_7 C11_7 5.4(2) . . . . ?
C9_7 C10_7 C11_7 C12_7 -0.1(4) . . . . ?
S1_7 C10_7 C11_7 C12_7 179.30(19) . . . . ?
C10_7 C11_7 C12_7 C13_7 -0.2(4) . . . . ?
C10_7 C11_7 C12_7 Cl1_7 -178.73(19) . . . . ?
C11_7 C12_7 C13_7 O2_7 -178.7(2) . . . . ?
Cl1_7 C12_7 C13_7 O2_7 -0.1(3) . . . . ?
C11_7 C12_7 C13_7 C8_7 0.4(4) . . . . ?
Cl1_7 C12_7 C13_7 C8_7 178.96(19) . . . . ?
C9_7 C8_7 C13_7 O2_7 178.7(2) . . . . ?
C7_7 C8_7 C13_7 O2_7 -0.3(4) . . . . ?
C9_7 C8_7 C13_7 C12_7 -0.3(4) . . . . ?
C7_7 C8_7 C13_7 C12_7 -179.3(2) . . . . ?
O3_8 S1_8 O5_8 Ca2 -131.79(15) . . . . ?
O6_8 S1_8 O5_8 Ca2 -3.3(2) . . . . ?
C10_8 S1_8 O5_8 Ca2 112.39(16) . . . . ?
O3_8 S1_8 O6_8 Ca1 -98.2(4) . . . . ?
O5_8 S1_8 O6_8 Ca1 133.1(4) . . . . ?
C10_8 S1_8 O6_8 Ca1 17.8(4) . . . . ?
C7_8 N1_8 C1_8 C6_8 -0.2(3) . . . . ?
C7_8 N1_8 C1_8 C2_8 178.9(3) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.4(4) . . . . ?
N1_8 C1_8 C2_8 C3_8 -178.5(3) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.7(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.6(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.2(4) . . . . ?
C4_8 C5_8 C6_8 O1_8 178.9(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.1(4) . . . . ?
C7_8 O1_8 C6_8 C5_8 -178.9(3) . . . . ?
C7_8 O1_8 C6_8 C1_8 0.2(3) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.0(4) . . . . ?
N1_8 C1_8 C6_8 C5_8 179.1(3) . . . . ?
C2_8 C1_8 C6_8 O1_8 -179.2(2) . . . . ?
N1_8 C1_8 C6_8 O1_8 0.0(3) . . . . ?
C1_8 N1_8 C7_8 O1_8 0.3(3) . . . . ?
C1_8 N1_8 C7_8 C8_8 179.4(2) . . . . ?
C6_8 O1_8 C7_8 N1_8 -0.3(3) . . . . ?
C6_8 O1_8 C7_8 C8_8 -179.5(2) . . . . ?
N1_8 C7_8 C8_8 C9_8 179.5(3) . . . . ?
O1_8 C7_8 C8_8 C9_8 -1.5(4) . . . . ?
N1_8 C7_8 C8_8 C13_8 -1.9(4) . . . . ?
O1_8 C7_8 C8_8 C13_8 177.2(2) . . . . ?
C13_8 C8_8 C9_8 C10_8 -0.1(4) . . . . ?
C7_8 C8_8 C9_8 C10_8 178.6(2) . . . . ?
C8_8 C9_8 C10_8 C11_8 0.5(4) . . . . ?
C8_8 C9_8 C10_8 S1_8 -179.2(2) . . . . ?
O3_8 S1_8 C10_8 C9_8 37.1(2) . . . . ?
O6_8 S1_8 C10_8 C9_8 -83.4(2) . . . . ?
O5_8 S1_8 C10_8 C9_8 157.7(2) . . . . ?
O3_8 S1_8 C10_8 C11_8 -142.7(2) . . . . ?
O6_8 S1_8 C10_8 C11_8 96.8(2) . . . . ?
O5_8 S1_8 C10_8 C11_8 -22.1(2) . . . . ?
C9_8 C10_8 C11_8 C12_8 -0.7(4) . . . . ?
S1_8 C10_8 C11_8 C12_8 179.08(19) . . . . ?
C10_8 C11_8 C12_8 C13_8 0.4(4) . . . . ?
C10_8 C11_8 C12_8 Cl1_8 -178.50(19) . . . . ?
C11_8 C12_8 C13_8 O2_8 -178.6(2) . . . . ?
Cl1_8 C12_8 C13_8 O2_8 0.3(3) . . . . ?
C11_8 C12_8 C13_8 C8_8 0.1(4) . . . . ?
Cl1_8 C12_8 C13_8 C8_8 178.98(19) . . . . ?
C9_8 C8_8 C13_8 O2_8 178.4(2) . . . . ?
C7_8 C8_8 C13_8 O2_8 -0.2(4) . . . . ?
C9_8 C8_8 C13_8 C12_8 -0.3(4) . . . . ?
C7_8 C8_8 C13_8 C12_8 -178.9(2) . . . . ?
Ca1 O1_9 S1_9 C2_9 -102.27(16) . . . . ?
Ca1 O1_9 S1_9 C1_9 154.98(15) . . . . ?
Ca2 O1_10 S1_10 C2_10 -103.74(16) . . . . ?
Ca2 O1_10 S1_10 C1_10 153.28(15) . . . . ?
Ca3 O1_11 S1_11 C2_11 -99.63(17) . . . . ?
Ca3 O1_11 S1_11 C1_11 157.70(15) . . . . ?
Ca1 O1_12 S1_12 C2_12 -72.32(17) . . . . ?
Ca1 O1_12 S1_12 C1_12 -176.42(15) . . . . ?
Ca3 O1_13 S1_13 C1_13 91.24(19) . . . . ?
Ca3 O1_13 S1_13 C2_13 -166.19(17) . . . . ?
Ca3 O1_14 S1_14 C1_14 -166.6(18) . . . . ?
Ca3 O1_14 S1_14 C2_14 -64(2) . . . . ?

####################################################################### 
# 
# 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_Jessen_SR_324_P_a
_database_code_depnum_ccdc_archive 'CCDC 2361756'
loop_
_audit_author_name
_audit_author_address
'Burkhard Butschke'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C27 H24 N2 Na2 O13 S2'
_chemical_formula_moiety         'C27 H24 N2 Na2 O13 S2'
_chemical_formula_weight         694.58
_chemical_melting_point          ?
_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                   19.360(6)
_cell_length_b                   8.134(2)
_cell_length_c                   18.684(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.357(6)
_cell_angle_gamma                90
_cell_volume                     2940.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.3835
_cell_measurement_theta_max      28.2495
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Crystals were obtained at room temperature from methanol by slow solvent evaporation.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            196988
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7341
_reflns_number_gt                6305
_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       
'Bruker BIS 8.5.0.27 Release/2023-03-20 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+2.8987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7341
_refine_ls_number_parameters     436
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.40148(2) 0.52705(5) 1.01549(2) 0.01459(8) Uani 1 1 d . . . . .
S2 S 0.58184(2) 0.22841(5) 0.72796(2) 0.01473(8) Uani 1 1 d . . . . .
Na1 Na 0.49158(3) 0.41691(8) 0.85860(3) 0.01728(13) Uani 1 1 d . . . . .
Na2 Na 0.49633(3) 0.32409(7) 0.55355(3) 0.01647(13) Uani 1 1 d . . . . .
O1 O 0.18180(6) 0.27968(14) 0.88152(6) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.10038(6) 0.54725(17) 1.05296(7) 0.0269(3) Uani 1 1 d . . . . .
H2A H 0.0796(7) 0.503(3) 1.0200(12) 0.040 Uiso 1 1 calc R U . . .
O3 O 0.42896(6) 0.41254(14) 1.06966(6) 0.0181(2) Uani 1 1 d . . . . .
O4 O 0.42800(6) 0.69322(14) 1.02931(6) 0.0193(2) Uani 1 1 d . . . . .
O5 O 0.41053(6) 0.47216(15) 0.94254(6) 0.0208(2) Uani 1 1 d . . . . .
O6 O 0.73338(6) 0.46431(14) 0.52105(6) 0.0206(2) Uani 1 1 d . . . . .
O7 O 0.87547(6) 0.20123(17) 0.65570(7) 0.0264(3) Uani 1 1 d . . . . .
H7A H 0.8836(3) 0.262(3) 0.6193(13) 0.040 Uiso 1 1 calc R U . . .
O8 O 0.58287(6) 0.32525(14) 0.79344(6) 0.0198(2) Uani 1 1 d . . . . .
O9 O 0.55909(6) 0.05973(14) 0.74009(6) 0.0214(2) Uani 1 1 d . . . . .
O10 O 0.54398(6) 0.30744(16) 0.66886(6) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.08419(7) 0.36269(18) 0.93328(8) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.84542(7) 0.39889(18) 0.54439(8) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.06612(9) 0.2609(2) 0.87454(9) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.00225(10) 0.2079(2) 0.84670(10) 0.0290(4) Uani 1 1 d . . . . .
H2 H -0.039723 0.239745 0.867366 0.035 Uiso 1 1 calc R U . . .
C3 C 0.00297(10) 0.1056(2) 0.78699(11) 0.0338(4) Uani 1 1 d . . . . .
H3 H -0.039734 0.068422 0.765981 0.041 Uiso 1 1 calc R U . . .
C4 C 0.06426(11) 0.0562(2) 0.75711(10) 0.0315(4) Uani 1 1 d . . . . .
H4 H 0.062264 -0.014408 0.716565 0.038 Uiso 1 1 calc R U . . .
C5 C 0.12844(10) 0.1075(2) 0.78513(9) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.170631 0.073596 0.765489 0.031 Uiso 1 1 calc R U . . .
C6 C 0.12634(9) 0.2109(2) 0.84338(9) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.15130(8) 0.3688(2) 0.93410(8) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.19639(8) 0.45680(19) 0.98440(8) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.26805(8) 0.45651(19) 0.97645(8) 0.0167(3) Uani 1 1 d . . . . .
H9 H 0.286860 0.401757 0.936779 0.020 Uiso 1 1 calc R U . . .
C10 C 0.31142(8) 0.53504(18) 1.02572(8) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.28405(8) 0.6150(2) 1.08477(8) 0.0192(3) Uani 1 1 d . . . . .
H11 H 0.314063 0.666861 1.119363 0.023 Uiso 1 1 calc R U . . .
C12 C 0.21340(8) 0.6182(2) 1.09255(9) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.194960 0.673931 1.132162 0.026 Uiso 1 1 calc R U . . .
C13 C 0.16885(8) 0.5400(2) 1.04255(9) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.84039(9) 0.4964(2) 0.48216(9) 0.0237(3) Uani 1 1 d . . . . .
C15 C 0.89092(10) 0.5547(2) 0.43748(10) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.938515 0.530484 0.446249 0.037 Uiso 1 1 calc R U . . .
C16 C 0.86817(11) 0.6497(2) 0.37970(10) 0.0334(4) Uani 1 1 d . . . . .
H16 H 0.901092 0.691644 0.348099 0.040 Uiso 1 1 calc R U . . .
C17 C 0.79845(11) 0.6855(2) 0.36651(9) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.785349 0.750693 0.326016 0.037 Uiso 1 1 calc R U . . .
C18 C 0.74728(10) 0.6290(2) 0.41063(9) 0.0260(4) Uani 1 1 d . . . . .
H18 H 0.699633 0.652938 0.402033 0.031 Uiso 1 1 calc R U . . .
C19 C 0.77171(9) 0.5349(2) 0.46819(8) 0.0223(3) Uani 1 1 d . . . . .
C20 C 0.78206(8) 0.3852(2) 0.56391(8) 0.0200(3) Uani 1 1 d . . . . .
C21 C 0.75948(8) 0.2975(2) 0.62628(8) 0.0184(3) Uani 1 1 d . . . . .
C22 C 0.68975(8) 0.29844(19) 0.64361(8) 0.0172(3) Uani 1 1 d . . . . .
H22 H 0.656729 0.355438 0.613912 0.021 Uiso 1 1 calc R U . . .
C23 C 0.66896(8) 0.21663(19) 0.70382(8) 0.0162(3) Uani 1 1 d . . . . .
C24 C 0.71698(8) 0.1298(2) 0.74699(8) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.702353 0.073258 0.788192 0.023 Uiso 1 1 calc R U . . .
C25 C 0.78568(9) 0.1261(2) 0.72988(9) 0.0220(3) Uani 1 1 d . . . . .
H25 H 0.818075 0.066301 0.759231 0.026 Uiso 1 1 calc R U . . .
C26 C 0.80792(8) 0.2100(2) 0.66954(9) 0.0203(3) Uani 1 1 d . . . . .
C1M C 0.36629(10) 0.2006(2) 0.77082(11) 0.0329(4) Uani 1 1 d . . . . .
H1MA H 0.380775 0.222274 0.722067 0.049 Uiso 1 1 calc R U . . .
H1MB H 0.340032 0.294877 0.787842 0.049 Uiso 1 1 calc R U . . .
H1MC H 0.337150 0.102132 0.770809 0.049 Uiso 1 1 calc R U . . .
O1M O 0.42609(6) 0.17529(15) 0.81722(6) 0.0223(2) Uani 1 1 d . . . . .
H1 H 0.4478(12) 0.099(3) 0.8036(12) 0.033 Uiso 1 1 d . U . . .
O1W O 0.41637(6) 0.50423(15) 0.60806(6) 0.0216(2) Uani 1 1 d D . . . .
H1W1 H 0.4225(11) 0.510(3) 0.6517(9) 0.032 Uiso 1 1 d D U . . .
H2W1 H 0.4147(11) 0.599(2) 0.5926(11) 0.032 Uiso 1 1 d D U . . .
O2W O 0.42706(6) 0.44028(14) 0.45766(6) 0.0194(2) Uani 1 1 d D . . . .
H1W2 H 0.3881(9) 0.448(3) 0.4736(11) 0.029 Uiso 1 1 d D U . . .
H2W2 H 0.4196(11) 0.394(3) 0.4184(10) 0.029 Uiso 1 1 d D U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4517(12) . ?
S1 O3 1.4597(11) . ?
S1 O4 1.4651(12) . ?
S1 C10 1.7631(16) . ?
S1 Na1 3.1029(10) 3_667 ?
S2 O10 1.4503(12) . ?
S2 O8 1.4545(12) . ?
S2 O9 1.4615(12) . ?
S2 C23 1.7665(17) . ?
S2 Na1 3.2966(9) 2_646 ?
Na1 O5 2.3079(13) . ?
Na1 O8 2.3107(13) . ?
Na1 O9 2.3586(14) 2_656 ?
Na1 O3 2.4327(13) 3_667 ?
Na1 O1M 2.4469(15) . ?
Na1 O4 2.7101(14) 3_667 ?
Na1 Na2 3.6997(11) 2_656 ?
Na1 Na2 4.1343(13) 4_566 ?
Na2 O10 2.3124(14) . ?
Na2 O3 2.3514(13) 4_565 ?
Na2 O2W 2.3884(13) . ?
Na2 O1W 2.3897(14) . ?
Na2 O4 2.4214(13) 2_646 ?
Na2 O2W 2.4377(14) 3_666 ?
Na2 Na2 3.4983(14) 3_666 ?
O1 C7 1.374(2) . ?
O1 C6 1.3825(19) . ?
O2 C13 1.349(2) . ?
O2 H2A 0.81(3) . ?
O6 C20 1.371(2) . ?
O6 C19 1.3842(19) . ?
O7 C26 1.345(2) . ?
O7 H7A 0.86(3) . ?
N1 C7 1.300(2) . ?
N1 C1 1.407(2) . ?
N2 C20 1.299(2) . ?
N2 C14 1.407(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.390(2) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.446(2) . ?
C8 C9 1.401(2) . ?
C8 C13 1.404(2) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(2) . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C14 C19 1.380(3) . ?
C14 C15 1.395(2) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C20 C21 1.449(2) . ?
C21 C22 1.401(2) . ?
C21 C26 1.406(2) . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(2) . ?
C24 C25 1.381(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(2) . ?
C25 H25 0.9500 . ?
C1M O1M 1.433(2) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1M H1 0.80(2) . ?
O1W H1W1 0.821(17) . ?
O1W H2W1 0.826(18) . ?
O2W H1W2 0.824(17) . ?
O2W H2W2 0.832(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O3 113.58(7) . . ?
O5 S1 O4 113.22(7) . . ?
O3 S1 O4 110.57(7) . . ?
O5 S1 C10 105.74(7) . . ?
O3 S1 C10 106.40(7) . . ?
O4 S1 C10 106.73(7) . . ?
O5 S1 Na1 130.88(5) . 3_667 ?
O3 S1 Na1 49.85(5) . 3_667 ?
O4 S1 Na1 60.84(5) . 3_667 ?
C10 S1 Na1 122.99(5) . 3_667 ?
O10 S2 O8 112.92(7) . . ?
O10 S2 O9 112.84(7) . . ?
O8 S2 O9 111.83(7) . . ?
O10 S2 C23 106.71(7) . . ?
O8 S2 C23 105.30(7) . . ?
O9 S2 C23 106.59(7) . . ?
O10 S2 Na1 76.87(6) . 2_646 ?
O8 S2 Na1 145.06(5) . 2_646 ?
O9 S2 Na1 39.46(5) . 2_646 ?
C23 S2 Na1 103.29(5) . 2_646 ?
O5 Na1 O8 167.71(5) . . ?
O5 Na1 O9 99.37(5) . 2_656 ?
O8 Na1 O9 92.84(5) . 2_656 ?
O5 Na1 O3 86.95(5) . 3_667 ?
O8 Na1 O3 89.67(5) . 3_667 ?
O9 Na1 O3 112.53(5) 2_656 3_667 ?
O5 Na1 O1M 90.76(5) . . ?
O8 Na1 O1M 88.39(5) . . ?
O9 Na1 O1M 87.43(5) 2_656 . ?
O3 Na1 O1M 160.02(5) 3_667 . ?
O5 Na1 O4 85.66(5) . 3_667 ?
O8 Na1 O4 82.70(5) . 3_667 ?
O9 Na1 O4 166.96(5) 2_656 3_667 ?
O3 Na1 O4 55.43(4) 3_667 3_667 ?
O1M Na1 O4 104.62(4) . 3_667 ?
O5 Na1 S1 84.68(4) . 3_667 ?
O8 Na1 S1 86.89(4) . 3_667 ?
O9 Na1 S1 139.77(4) 2_656 3_667 ?
O3 Na1 S1 27.30(3) 3_667 3_667 ?
O1M Na1 S1 132.72(4) . 3_667 ?
O4 Na1 S1 28.17(3) 3_667 3_667 ?
O5 Na1 S2 83.82(4) . 2_656 ?
O8 Na1 S2 108.25(4) . 2_656 ?
O9 Na1 S2 23.19(3) 2_656 2_656 ?
O3 Na1 S2 94.71(4) 3_667 2_656 ?
O1M Na1 S2 104.78(4) . 2_656 ?
O4 Na1 S2 148.83(3) 3_667 2_656 ?
S1 Na1 S2 121.32(2) 3_667 2_656 ?
O5 Na1 Na2 63.68(4) . 2_656 ?
O8 Na1 Na2 119.13(4) . 2_656 ?
O9 Na1 Na2 85.56(4) 2_656 2_656 ?
O3 Na1 Na2 38.56(3) 3_667 2_656 ?
O1M Na1 Na2 151.86(4) . 2_656 ?
O4 Na1 Na2 85.94(3) 3_667 2_656 ?
S1 Na1 Na2 60.268(17) 3_667 2_656 ?
S2 Na1 Na2 63.11(2) 2_656 2_656 ?
O5 Na1 Na2 58.98(4) . 4_566 ?
O8 Na1 Na2 108.75(4) . 4_566 ?
O9 Na1 Na2 156.32(4) 2_656 4_566 ?
O3 Na1 Na2 78.13(3) 3_667 4_566 ?
O1M Na1 Na2 83.68(4) . 4_566 ?
O4 Na1 Na2 34.02(3) 3_667 4_566 ?
S1 Na1 Na2 53.966(19) 3_667 4_566 ?
S2 Na1 Na2 142.21(2) 2_656 4_566 ?
Na2 Na1 Na2 92.00(3) 2_656 4_566 ?
O10 Na2 O3 92.00(5) . 4_565 ?
O10 Na2 O2W 155.82(5) . . ?
O3 Na2 O2W 97.04(5) 4_565 . ?
O10 Na2 O1W 83.08(5) . . ?
O3 Na2 O1W 94.30(5) 4_565 . ?
O2W Na2 O1W 73.94(5) . . ?
O10 Na2 O4 109.96(5) . 2_646 ?
O3 Na2 O4 94.32(5) 4_565 2_646 ?
O2W Na2 O4 91.73(5) . 2_646 ?
O1W Na2 O4 164.08(5) . 2_646 ?
O10 Na2 O2W 84.57(5) . 3_666 ?
O3 Na2 O2W 175.74(5) 4_565 3_666 ?
O2W Na2 O2W 87.09(5) . 3_666 ?
O1W Na2 O2W 87.80(5) . 3_666 ?
O4 Na2 O2W 84.52(5) 2_646 3_666 ?
O10 Na2 Na2 123.84(5) . 3_666 ?
O3 Na2 Na2 141.14(4) 4_565 3_666 ?
O2W Na2 Na2 44.10(3) . 3_666 ?
O1W Na2 Na2 77.55(4) . 3_666 ?
O4 Na2 Na2 87.36(4) 2_646 3_666 ?
O2W Na2 Na2 42.99(3) 3_666 3_666 ?
O10 Na2 Na1 61.23(4) . 2_646 ?
O3 Na2 Na1 40.15(3) 4_565 2_646 ?
O2W Na2 Na1 135.27(4) . 2_646 ?
O1W Na2 Na1 112.97(4) . 2_646 ?
O4 Na2 Na1 82.02(4) 2_646 2_646 ?
O2W Na2 Na1 135.59(4) 3_666 2_646 ?
Na2 Na2 Na1 169.37(3) 3_666 2_646 ?
O10 Na2 Na1 141.87(4) . 4_565 ?
O3 Na2 Na1 74.47(3) 4_565 4_565 ?
O2W Na2 Na1 62.30(4) . 4_565 ?
O1W Na2 Na1 132.44(4) . 4_565 ?
O4 Na2 Na1 38.77(3) 2_646 4_565 ?
O2W Na2 Na1 106.78(4) 3_666 4_565 ?
Na2 Na2 Na1 83.33(3) 3_666 4_565 ?
Na1 Na2 Na1 88.00(3) 2_646 4_565 ?
C7 O1 C6 103.57(13) . . ?
C13 O2 H2A 109.5 . . ?
S1 O3 Na2 128.45(7) . 4_566 ?
S1 O3 Na1 102.85(6) . 3_667 ?
Na2 O3 Na1 101.29(5) 4_566 3_667 ?
S1 O4 Na2 120.66(7) . 2_656 ?
S1 O4 Na1 90.99(6) . 3_667 ?
Na2 O4 Na1 107.22(5) 2_656 3_667 ?
S1 O5 Na1 144.06(7) . . ?
C20 O6 C19 103.62(13) . . ?
C26 O7 H7A 109.5 . . ?
S2 O8 Na1 129.31(7) . . ?
S2 O9 Na1 117.35(7) . 2_646 ?
S2 O10 Na2 154.84(8) . . ?
C7 N1 C1 104.35(14) . . ?
C20 N2 C14 104.24(14) . . ?
C6 C1 C2 120.16(17) . . ?
C6 C1 N1 108.30(14) . . ?
C2 C1 N1 131.53(17) . . ?
C1 C2 C3 116.56(18) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C4 C3 C2 122.08(17) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.67(18) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 115.17(18) . . ?
C6 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
C5 C6 O1 127.37(16) . . ?
C5 C6 C1 124.34(16) . . ?
O1 C6 C1 108.28(15) . . ?
N1 C7 O1 115.50(14) . . ?
N1 C7 C8 127.10(15) . . ?
O1 C7 C8 117.40(14) . . ?
C9 C8 C13 119.48(14) . . ?
C9 C8 C7 120.28(14) . . ?
C13 C8 C7 120.23(14) . . ?
C10 C9 C8 120.48(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.07(14) . . ?
C9 C10 S1 119.26(12) . . ?
C11 C10 S1 120.62(12) . . ?
C12 C11 C10 119.93(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.49(15) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O2 C13 C12 117.83(15) . . ?
O2 C13 C8 122.64(15) . . ?
C12 C13 C8 119.53(15) . . ?
C19 C14 C15 120.22(17) . . ?
C19 C14 N2 108.51(14) . . ?
C15 C14 N2 131.27(18) . . ?
C16 C15 C14 116.61(18) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C15 C16 C17 121.97(17) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 122.29(18) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 114.38(18) . . ?
C19 C18 H18 122.8 . . ?
C17 C18 H18 122.8 . . ?
C14 C19 O6 108.14(15) . . ?
C14 C19 C18 124.53(16) . . ?
O6 C19 C18 127.33(16) . . ?
N2 C20 O6 115.48(14) . . ?
N2 C20 C21 125.97(15) . . ?
O6 C20 C21 118.54(14) . . ?
C22 C21 C26 119.74(15) . . ?
C22 C21 C20 120.56(14) . . ?
C26 C21 C20 119.70(15) . . ?
C23 C22 C21 120.10(14) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.30(15) . . ?
C22 C23 S2 119.68(12) . . ?
C24 C23 S2 119.98(12) . . ?
C25 C24 C23 120.11(15) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.44(15) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
O7 C26 C25 117.54(15) . . ?
O7 C26 C21 123.15(15) . . ?
C25 C26 C21 119.30(15) . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1M O1M Na1 118.09(11) . . ?
C1M O1M H1 110.0(17) . . ?
Na1 O1M H1 116.9(17) . . ?
Na2 O1W H1W1 112.8(16) . . ?
Na2 O1W H2W1 116.3(16) . . ?
H1W1 O1W H2W1 107(2) . . ?
Na2 O2W Na2 92.91(5) . 3_666 ?
Na2 O2W H1W2 104.7(15) . . ?
Na2 O2W H1W2 122.6(16) 3_666 . ?
Na2 O2W H2W2 123.6(15) . . ?
Na2 O2W H2W2 111.3(15) 3_666 . ?
H1W2 O2W H2W2 103.1(19) . . ?

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
O5 S1 O3 Na2 8.51(11) . . . 4_566 ?
O4 S1 O3 Na2 -120.04(8) . . . 4_566 ?
C10 S1 O3 Na2 124.43(8) . . . 4_566 ?
Na1 S1 O3 Na2 -115.95(10) 3_667 . . 4_566 ?
O5 S1 O3 Na1 124.47(6) . . . 3_667 ?
O4 S1 O3 Na1 -4.09(8) . . . 3_667 ?
C10 S1 O3 Na1 -119.62(6) . . . 3_667 ?
O5 S1 O4 Na2 -14.42(10) . . . 2_656 ?
O3 S1 O4 Na2 114.33(8) . . . 2_656 ?
C10 S1 O4 Na2 -130.35(7) . . . 2_656 ?
Na1 S1 O4 Na2 110.75(8) 3_667 . . 2_656 ?
O5 S1 O4 Na1 -125.18(6) . . . 3_667 ?
O3 S1 O4 Na1 3.58(7) . . . 3_667 ?
C10 S1 O4 Na1 118.90(6) . . . 3_667 ?
O3 S1 O5 Na1 -66.37(14) . . . . ?
O4 S1 O5 Na1 60.82(15) . . . . ?
C10 S1 O5 Na1 177.33(12) . . . . ?
Na1 S1 O5 Na1 -9.92(17) 3_667 . . . ?
O10 S2 O8 Na1 59.46(11) . . . . ?
O9 S2 O8 Na1 -69.10(10) . . . . ?
C23 S2 O8 Na1 175.52(8) . . . . ?
Na1 S2 O8 Na1 -40.60(14) 2_646 . . . ?
O10 S2 O9 Na1 25.92(10) . . . 2_646 ?
O8 S2 O9 Na1 154.53(7) . . . 2_646 ?
C23 S2 O9 Na1 -90.89(8) . . . 2_646 ?
O8 S2 O10 Na2 -175.87(16) . . . . ?
O9 S2 O10 Na2 -47.8(2) . . . . ?
C23 S2 O10 Na2 68.91(19) . . . . ?
Na1 S2 O10 Na2 -31.25(17) 2_646 . . . ?
C7 N1 C1 C6 0.27(18) . . . . ?
C7 N1 C1 C2 179.65(18) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
N1 C1 C2 C3 -179.86(17) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 O1 179.91(16) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C7 O1 C6 C5 -178.98(16) . . . . ?
C7 O1 C6 C1 -0.14(16) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
N1 C1 C6 C5 178.81(15) . . . . ?
C2 C1 C6 O1 -179.54(15) . . . . ?
N1 C1 C6 O1 -0.07(18) . . . . ?
C1 N1 C7 O1 -0.38(18) . . . . ?
C1 N1 C7 C8 -179.61(15) . . . . ?
C6 O1 C7 N1 0.34(18) . . . . ?
C6 O1 C7 C8 179.64(13) . . . . ?
N1 C7 C8 C9 -177.49(15) . . . . ?
O1 C7 C8 C9 3.3(2) . . . . ?
N1 C7 C8 C13 4.0(3) . . . . ?
O1 C7 C8 C13 -175.22(14) . . . . ?
C13 C8 C9 C10 1.0(2) . . . . ?
C7 C8 C9 C10 -177.57(14) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C8 C9 C10 S1 178.14(12) . . . . ?
O5 S1 C10 C9 15.53(14) . . . . ?
O3 S1 C10 C9 -105.55(13) . . . . ?
O4 S1 C10 C9 136.35(12) . . . . ?
Na1 S1 C10 C9 -157.94(10) 3_667 . . . ?
O5 S1 C10 C11 -166.88(13) . . . . ?
O3 S1 C10 C11 72.04(14) . . . . ?
O4 S1 C10 C11 -46.06(14) . . . . ?
Na1 S1 C10 C11 19.65(15) 3_667 . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
S1 C10 C11 C12 -179.09(12) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C11 C12 C13 O2 179.97(15) . . . . ?
C11 C12 C13 C8 0.5(2) . . . . ?
C9 C8 C13 O2 179.08(15) . . . . ?
C7 C8 C13 O2 -2.4(2) . . . . ?
C9 C8 C13 C12 -1.5(2) . . . . ?
C7 C8 C13 C12 177.07(15) . . . . ?
C20 N2 C14 C19 -0.30(18) . . . . ?
C20 N2 C14 C15 179.11(18) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
N2 C14 C15 C16 -179.83(17) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C15 C14 C19 O6 -178.96(15) . . . . ?
N2 C14 C19 O6 0.53(18) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
N2 C14 C19 C18 -179.70(15) . . . . ?
C20 O6 C19 C14 -0.52(16) . . . . ?
C20 O6 C19 C18 179.71(16) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C17 C18 C19 O6 179.21(15) . . . . ?
C14 N2 C20 O6 -0.04(18) . . . . ?
C14 N2 C20 C21 -179.10(15) . . . . ?
C19 O6 C20 N2 0.36(18) . . . . ?
C19 O6 C20 C21 179.49(14) . . . . ?
N2 C20 C21 C22 176.85(15) . . . . ?
O6 C20 C21 C22 -2.2(2) . . . . ?
N2 C20 C21 C26 -3.5(2) . . . . ?
O6 C20 C21 C26 177.50(14) . . . . ?
C26 C21 C22 C23 1.4(2) . . . . ?
C20 C21 C22 C23 -178.95(14) . . . . ?
C21 C22 C23 C24 -1.3(2) . . . . ?
C21 C22 C23 S2 176.40(12) . . . . ?
O10 S2 C23 C22 9.34(15) . . . . ?
O8 S2 C23 C22 -110.91(13) . . . . ?
O9 S2 C23 C22 130.16(13) . . . . ?
Na1 S2 C23 C22 89.39(12) 2_646 . . . ?
O10 S2 C23 C24 -172.99(12) . . . . ?
O8 S2 C23 C24 66.76(14) . . . . ?
O9 S2 C23 C24 -52.17(14) . . . . ?
Na1 S2 C23 C24 -92.94(13) 2_646 . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
S2 C23 C24 C25 -177.30(12) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C25 C26 O7 -179.85(15) . . . . ?
C24 C25 C26 C21 -0.3(2) . . . . ?
C22 C21 C26 O7 178.92(14) . . . . ?
C20 C21 C26 O7 -0.8(2) . . . . ?
C22 C21 C26 C25 -0.6(2) . . . . ?
C20 C21 C26 C25 179.72(15) . . . . ?

