# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2332827'
loop_
_audit_author_name
_audit_author_address
'Artur Sikorski'
;University of Gdansk, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_journal_coeditor_?tes           
; ?
;
_iucr_compatibility_tag          ACTA95
loop_
_publ_author_foot?te
;
?
;
;
to whom correspondence should be addressed
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 N4 O13 S2 Sr'
_chemical_formula_weight         756.26

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'
Sr Sr -1.5307 3.2498 '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                   34.835(5)
_cell_length_b                   7.2995(5)
_cell_length_c                   14.2995(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.459(17)
_cell_angle_gamma                90
_cell_volume                     3309.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    24319
_cell_measurement_theta_min      3.385
_cell_measurement_theta_max      25.001

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.823
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm 
(Oxford Diffraction, 2008).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.4002
_diffrn_reflns_number            24319
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.385
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5813
_reflns_number_gt                3213
_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       
'CrysAlis CCD,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_data_reduction        
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 2012)'
_computing_publication_material  publCIF
_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)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5813
_refine_ls_number_parameters     580
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.988
_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
Sr1 Sr 0.22662(2) -0.78366(6) 0.26479(4) 0.03987(19) Uani 1 1 d . . . . .
O1W O 0.1759(2) -0.6293(7) 0.3250(4) 0.0905(18) Uani 1 1 d D . . . .
H1WA H 0.1539(18) -0.596(12) 0.267(4) 0.136 Uiso 1 1 d D U . . .
H1WB H 0.166(3) -0.634(12) 0.373(5) 0.136 Uiso 1 1 d D U . . .
C1A C 0.0847(4) -0.3680(19) 0.0901(9) 0.048(3) Uani 0.610(7) 1 d D U P A 1
C1C C 0.0880(7) -0.405(3) 0.1263(17) 0.060(5) Uani 0.390(7) 1 d D U P A 2
C1B C 0.2716(2) -1.2239(7) 0.6000(4) 0.0491(17) Uani 1 1 d . . . . .
O2W O 0.15151(16) -0.9001(6) 0.1573(4) 0.0790(15) Uani 1 1 d D . . . .
H2WA H 0.1282(15) -0.848(10) 0.156(6) 0.118 Uiso 1 1 d D U . . .
H2WB H 0.150(3) -0.992(8) 0.116(5) 0.118 Uiso 1 1 d D U . . .
C2A C 0.0619(4) -0.3762(17) 0.1505(10) 0.063(3) Uani 0.610(7) 1 d D U P A 1
C2C C 0.0678(6) -0.476(3) 0.1838(18) 0.061(5) Uani 0.390(7) 1 d D U P A 2
C2B C 0.3046(2) -1.3387(7) 0.6631(4) 0.0513(18) Uani 1 1 d . . . . .
O3W O 0.22804(14) -1.0185(5) 0.1235(3) 0.0440(10) Uani 1 1 d D . . . .
H3WA H 0.2040(11) -1.079(7) 0.086(4) 0.066 Uiso 1 1 d D U . . .
H3WB H 0.2339(19) -0.943(6) 0.082(4) 0.066 Uiso 1 1 d D U . . .
C3A C 0.0204(4) -0.321(2) 0.1176(11) 0.071(4) Uani 0.610(7) 1 d D U P A 1
H3A H 0.005823 -0.327544 0.159285 0.086 Uiso 0.610(7) 1 calc R U P A 1
C3C C 0.0275(6) -0.416(3) 0.1623(16) 0.082(5) Uani 0.390(7) 1 d D U P A 2
H3C H 0.014716 -0.451114 0.205105 0.098 Uiso 0.390(7) 1 calc R U P A 2
C3B C 0.3215(2) -1.3287(8) 0.7686(5) 0.0610(19) Uani 1 1 d . . . . .
H3B H 0.343281 -1.406226 0.808811 0.073 Uiso 1 1 calc R U . . .
C4A C 0.0021(4) -0.2543(19) 0.0191(10) 0.070(3) Uani 0.610(7) 1 d D U P A 1
C4C C 0.0055(7) -0.305(3) 0.0789(18) 0.065(5) Uani 0.390(7) 1 d D U P A 2
C4B C 0.3052(3) -1.1996(9) 0.8128(5) 0.070(2) Uani 1 1 d . . . . .
C5A C 0.0221(3) -0.2362(15) -0.0452(10) 0.070(3) Uani 0.610(7) 1 d D U P A 1
H5A H 0.008356 -0.188700 -0.111145 0.084 Uiso 0.610(7) 1 calc R U P A 1
C5C C 0.0232(6) -0.241(3) 0.0158(17) 0.068(5) Uani 0.390(7) 1 d D U P A 2
H5C H 0.008571 -0.167419 -0.040916 0.082 Uiso 0.390(7) 1 calc R U P A 2
C5B C 0.2734(3) -1.0853(9) 0.7563(5) 0.072(2) Uani 1 1 d . . . . .
H5B H 0.263300 -0.999177 0.788428 0.086 Uiso 1 1 calc R U . . .
C6A C 0.0640(4) -0.2922(17) -0.0073(9) 0.058(3) Uani 0.610(7) 1 d D U P A 1
H6A H 0.078643 -0.278509 -0.048468 0.070 Uiso 0.610(7) 1 calc R U P A 1
C6C C 0.0648(6) -0.295(3) 0.0430(16) 0.060(5) Uani 0.390(7) 1 d D U P A 2
H6C H 0.077971 -0.253610 0.002131 0.072 Uiso 0.390(7) 1 calc R U P A 2
C6B C 0.2563(2) -1.0982(8) 0.6505(5) 0.065(2) Uani 1 1 d . . . . .
H6B H 0.234022 -1.021614 0.611822 0.077 Uiso 1 1 calc R U . . .
N7A N 0.12671(18) -0.4460(7) 0.1408(4) 0.0601(15) Uani 1 1 d . . . . .
N7B N 0.25725(16) -1.2495(5) 0.4954(3) 0.0469(13) Uani 1 1 d . . . . .
S8A S 0.15675(5) -0.41162(18) 0.08833(12) 0.0474(4) Uani 1 1 d . . . . .
S8B S 0.22529(5) -1.11393(17) 0.41772(11) 0.0447(4) Uani 1 1 d . . . . .
O9A O 0.19847(12) -0.4726(4) 0.1594(3) 0.0440(10) Uani 1 1 d . . . . .
O9B O 0.23399(14) -0.9215(4) 0.4443(3) 0.0540(12) Uani 1 1 d . . . . .
O10A O 0.15618(14) -0.2246(5) 0.0529(3) 0.0698(13) Uani 1 1 d . . . . .
O10B O 0.22418(12) -1.1549(4) 0.3169(3) 0.0440(10) Uani 1 1 d . . . . .
C11A C 0.1428(2) -0.5513(8) -0.0205(5) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.163686 -0.540195 -0.047748 0.100 Uiso 1 1 calc R U . . .
H11B H 0.115873 -0.513713 -0.071565 0.100 Uiso 1 1 calc R U . . .
H11C H 0.141242 -0.676485 -0.001814 0.100 Uiso 1 1 calc R U . . .
C11B C 0.1740(2) -1.1605(8) 0.4064(5) 0.067(2) Uani 1 1 d . . . . .
H11D H 0.173683 -1.158071 0.473272 0.100 Uiso 1 1 calc R U . . .
H11E H 0.165309 -1.279333 0.376267 0.100 Uiso 1 1 calc R U . . .
H11F H 0.154872 -1.069452 0.363564 0.100 Uiso 1 1 calc R U . . .
O12A O 0.0840(3) -0.4473(15) 0.2494(9) 0.084(3) Uani 0.610(7) 1 d . U P A 1
O12C O 0.0920(6) -0.594(3) 0.2605(14) 0.123(6) Uani 0.390(7) 1 d . U P A 2
O12B O 0.31934(15) -1.4609(5) 0.6124(3) 0.0651(13) Uani 1 1 d . . . . .
C13A C 0.0665(7) -0.449(3) 0.3195(17) 0.154(6) Uani 0.610(7) 1 d D U P A 1
C13C C 0.0727(10) -0.676(4) 0.322(2) 0.121(7) Uani 0.390(7) 1 d D U P A 2
C13B C 0.3537(3) -1.5739(8) 0.6714(5) 0.062(2) Uani 1 1 d . . . . .
C14A C 0.0609(8) -0.286(3) 0.3614(18) 0.201(7) Uani 0.610(7) 1 d D U P A 1
H14A H 0.065083 -0.173397 0.336814 0.241 Uiso 0.610(7) 1 calc R U P A 1
C14C C 0.0736(11) -0.573(4) 0.404(2) 0.149(8) Uani 0.390(7) 1 d D U P A 2
H14C H 0.080169 -0.448738 0.415557 0.178 Uiso 0.390(7) 1 calc R U P A 2
C14B C 0.3920(3) -1.5261(13) 0.6827(6) 0.099(3) Uani 1 1 d . . . . .
H14B H 0.396536 -1.416453 0.655646 0.119 Uiso 1 1 calc R U . . .
C15A C 0.0487(8) -0.300(4) 0.4436(19) 0.214(8) Uani 0.610(7) 1 d D U P A 1
H15A H 0.045413 -0.201682 0.480760 0.257 Uiso 0.610(7) 1 calc R U P A 1
C15C C 0.0628(11) -0.690(4) 0.468(2) 0.164(9) Uani 0.390(7) 1 d D U P A 2
H15C H 0.066564 -0.652434 0.533200 0.196 Uiso 0.390(7) 1 calc R U P A 2
C15B C 0.4253(4) -1.6439(18) 0.7359(8) 0.129(4) Uani 1 1 d . . . . .
H15B H 0.452469 -1.613743 0.743898 0.155 Uiso 1 1 calc R U . . .
C16A C 0.0421(8) -0.480(4) 0.4611(19) 0.209(8) Uani 0.610(7) 1 d D U P A 1
H16A H 0.035260 -0.489004 0.517183 0.251 Uiso 0.610(7) 1 calc R U P A 1
C16C C 0.0468(10) -0.861(4) 0.432(2) 0.150(8) Uani 0.390(7) 1 d D U P A 2
H16C H 0.030987 -0.912511 0.464565 0.180 Uiso 0.390(7) 1 calc R U P A 2
C16B C 0.4187(4) -1.8011(18) 0.7758(8) 0.133(4) Uani 1 1 d . . . . .
H16B H 0.441149 -1.878786 0.811480 0.159 Uiso 1 1 calc R U . . .
C17A C 0.0426(9) -0.654(4) 0.421(2) 0.218(8) Uani 0.610(7) 1 d D U P A 1
H17A H 0.034257 -0.764231 0.439187 0.262 Uiso 0.610(7) 1 calc R U P A 1
C17C C 0.0503(10) -0.967(4) 0.357(2) 0.160(8) Uani 0.390(7) 1 d D U P A 2
H17C H 0.045491 -1.092423 0.348887 0.191 Uiso 0.390(7) 1 calc R U P A 2
C17B C 0.3803(4) -1.8454(12) 0.7647(7) 0.108(3) Uani 1 1 d . . . . .
H17B H 0.376195 -1.953454 0.793813 0.129 Uiso 1 1 calc R U . . .
C18A C 0.0588(9) -0.622(3) 0.346(2) 0.183(7) Uani 0.610(7) 1 d D U P A 1
H18A H 0.064538 -0.722151 0.314241 0.220 Uiso 0.610(7) 1 calc R U P A 1
C18C C 0.0624(9) -0.855(3) 0.296(2) 0.137(7) Uani 0.390(7) 1 d D U P A 2
H18C H 0.063461 -0.902438 0.236235 0.164 Uiso 0.390(7) 1 calc R U P A 2
C18B C 0.3458(3) -1.7341(10) 0.7102(5) 0.081(2) Uani 1 1 d . . . . .
H18B H 0.318675 -1.767009 0.700625 0.097 Uiso 1 1 calc R U . . .
N19A N -0.0443(6) -0.198(3) -0.0289(18) 0.087(5) Uani 0.610(7) 1 d . U P A 1
N19C N -0.0388(7) -0.255(3) 0.059(2) 0.083(5) Uani 0.390(7) 1 d . U P A 2
N19B N 0.3234(2) -1.1861(9) 0.9254(5) 0.082(2) Uani 1 1 d . U . . .
O20A O -0.0600(5) -0.193(2) 0.0418(15) 0.111(5) Uani 0.610(7) 1 d . U P A 1
O20C O -0.0502(5) -0.297(2) 0.1270(15) 0.109(5) Uani 0.390(7) 1 d . U P A 2
O20B O 0.3125(2) -1.0601(8) 0.9631(4) 0.124(2) Uani 1 1 d . U . . .
O21A O -0.0603(3) -0.1534(13) -0.1103(10) 0.108(4) Uani 0.610(7) 1 d . U P A 1
O21C O -0.0572(9) -0.185(5) -0.013(2) 0.089(7) Uani 0.390(7) 1 d . U P A 2
O21B O 0.3472(2) -1.3042(8) 0.9743(4) 0.112(2) Uani 1 1 d . 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
Sr1 O1W 2.528(5) . ?
Sr1 O2W 2.569(5) . ?
Sr1 O3W 2.590(4) 2 ?
Sr1 O10B 2.616(3) 2 ?
Sr1 O3W 2.666(3) . ?
Sr1 O9B 2.669(3) . ?
Sr1 O9A 2.677(3) . ?
Sr1 O9A 2.747(4) 2_545 ?
Sr1 O10B 2.821(3) . ?
Sr1 S8B 3.2681(14) . ?
Sr1 H1WA 2.89(7) . ?
Sr1 H3WB 2.96(5) . ?
O1W H1WA 0.90(2) . ?
O1W H1WB 0.88(2) . ?
C1A C6A 1.391(9) . ?
C1A C2A 1.398(9) . ?
C1A N7A 1.452(13) . ?
C1C N7A 1.31(2) . ?
C1C C6C 1.385(10) . ?
C1C C2C 1.386(10) . ?
C1B N7B 1.379(7) . ?
C1B C6B 1.404(7) . ?
C1B C2B 1.406(8) . ?
O2W H2WA 0.89(2) . ?
O2W H2WB 0.88(2) . ?
C2A C3A 1.384(9) . ?
C2A O12A 1.400(15) . ?
C2C O12C 1.38(3) . ?
C2C C3C 1.378(10) . ?
C2B C3B 1.375(8) . ?
C2B O12B 1.377(6) . ?
O3W H3WA 0.90(2) . ?
O3W H3WB 0.89(2) . ?
C3A C4A 1.371(9) . ?
C3A H3A 0.9300 . ?
C3C C4C 1.380(10) . ?
C3C H3C 0.9300 . ?
C3B C4B 1.382(9) . ?
C3B H3B 0.9300 . ?
C4A C5A 1.371(9) . ?
C4A N19A 1.53(2) . ?
C4C C5C 1.368(10) . ?
C4C N19C 1.50(3) . ?
C4B C5B 1.353(9) . ?
C4B N19B 1.469(8) . ?
C5A C6A 1.390(9) . ?
C5A H5A 0.9300 . ?
C5C C6C 1.391(10) . ?
C5C H5C 0.9300 . ?
C5B C6B 1.381(8) . ?
C5B H5B 0.9300 . ?
C6A H6A 0.9300 . ?
C6C H6C 0.9300 . ?
C6B H6B 0.9300 . ?
N7A S8A 1.540(5) . ?
N7B S8B 1.558(5) . ?
S8A O10A 1.453(4) . ?
S8A O9A 1.456(4) . ?
S8A C11A 1.753(6) . ?
S8B O9B 1.454(4) . ?
S8B O10B 1.457(3) . ?
S8B C11B 1.761(7) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
O12A C13A 1.37(2) . ?
O12C C13C 1.44(3) . ?
O12B C13B 1.409(8) . ?
C13A C14A 1.376(10) . ?
C13A C18A 1.380(10) . ?
C13C C18C 1.368(10) . ?
C13C C14C 1.390(10) . ?
C13B C14B 1.324(11) . ?
C13B C18B 1.369(9) . ?
C14A C15A 1.412(10) . ?
C14A H14A 0.9300 . ?
C14C C15C 1.409(10) . ?
C14C H14C 0.9300 . ?
C14B C15B 1.392(12) . ?
C14B H14B 0.9300 . ?
C15A C16A 1.373(10) . ?
C15A H15A 0.9300 . ?
C15C C16C 1.373(10) . ?
C15C H15C 0.9300 . ?
C15B C16B 1.344(14) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.390(10) . ?
C16A H16A 0.9300 . ?
C16C C17C 1.374(10) . ?
C16C H16C 0.9300 . ?
C16B C17B 1.319(14) . ?
C16B H16B 0.9300 . ?
C17A C18A 1.419(10) . ?
C17A H17A 0.9300 . ?
C17C C18C 1.387(10) . ?
C17C H17C 0.9300 . ?
C17B C18B 1.390(12) . ?
C17B H17B 0.9300 . ?
C18A H18A 0.9300 . ?
C18C H18C 0.9300 . ?
C18B H18B 0.9300 . ?
N19A O21A 1.11(2) . ?
N19A O20A 1.34(3) . ?
N19C O21C 1.08(4) . ?
N19C O20C 1.23(3) . ?
N19B O21B 1.198(8) . ?
N19B O20B 1.205(7) . ?

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
O1W Sr1 O2W 70.66(19) . . ?
O1W Sr1 O3W 77.90(18) . 2 ?
O2W Sr1 O3W 145.72(13) . 2 ?
O1W Sr1 O10B 132.19(15) . 2 ?
O2W Sr1 O10B 123.02(15) . 2 ?
O3W Sr1 O10B 70.26(11) 2 2 ?
O1W Sr1 O3W 141.22(18) . . ?
O2W Sr1 O3W 70.61(15) . . ?
O3W Sr1 O3W 138.63(5) 2 . ?
O10B Sr1 O3W 70.79(10) 2 . ?
O1W Sr1 O9B 69.07(13) . . ?
O2W Sr1 O9B 96.84(16) . . ?
O3W Sr1 O9B 84.09(11) 2 . ?
O10B Sr1 O9B 138.18(13) 2 . ?
O3W Sr1 O9B 117.53(10) . . ?
O1W Sr1 O9A 70.66(13) . . ?
O2W Sr1 O9A 84.20(14) . . ?
O3W Sr1 O9A 72.60(11) 2 . ?
O10B Sr1 O9A 66.36(11) 2 . ?
O3W Sr1 O9A 103.65(10) . . ?
O9B Sr1 O9A 136.74(10) . . ?
O1W Sr1 O9A 140.63(13) . 2_545 ?
O2W Sr1 O9A 129.49(12) . 2_545 ?
O3W Sr1 O9A 83.96(11) 2 2_545 ?
O10B Sr1 O9A 70.46(11) 2 2_545 ?
O3W Sr1 O9A 70.34(12) . 2_545 ?
O9B Sr1 O9A 74.57(11) . 2_545 ?
O9A Sr1 O9A 135.63(8) . 2_545 ?
O1W Sr1 O10B 103.66(14) . . ?
O2W Sr1 O10B 72.88(13) . . ?
O3W Sr1 O10B 129.23(11) 2 . ?
O10B Sr1 O10B 124.06(9) 2 . ?
O3W Sr1 O10B 66.10(10) . . ?
O9B Sr1 O10B 52.06(10) . . ?
O9A Sr1 O10B 156.86(12) . . ?
O9A Sr1 O10B 62.68(11) 2_545 . ?
O1W Sr1 S8B 83.99(11) . . ?
O2W Sr1 S8B 82.13(12) . . ?
O3W Sr1 S8B 108.21(8) 2 . ?
O10B Sr1 S8B 139.23(9) 2 . ?
O3W Sr1 S8B 92.46(8) . . ?
O9B Sr1 S8B 25.92(8) . . ?
O9A Sr1 S8B 154.04(9) . . ?
O9A Sr1 S8B 68.90(8) 2_545 . ?
O10B Sr1 S8B 26.40(7) . . ?
O1W Sr1 Sr1 142.88(13) . 2_545 ?
O2W Sr1 Sr1 89.63(10) . 2_545 ?
O3W Sr1 Sr1 124.32(9) 2 2_545 ?
O10B Sr1 Sr1 84.93(8) 2 2_545 ?
O3W Sr1 Sr1 38.24(8) . 2_545 ?
O9B Sr1 Sr1 83.06(7) . 2_545 ?
O9A Sr1 Sr1 140.15(8) . 2_545 ?
O9A Sr1 Sr1 40.42(7) 2_545 2_545 ?
O10B Sr1 Sr1 39.37(7) . 2_545 ?
S8B Sr1 Sr1 61.80(3) . 2_545 ?
O1W Sr1 Sr1 90.11(14) . 2 ?
O2W Sr1 Sr1 125.73(11) . 2 ?
O3W Sr1 Sr1 39.59(8) 2 2 ?
O10B Sr1 Sr1 43.17(7) 2 2 ?
O3W Sr1 Sr1 111.23(7) . 2 ?
O9B Sr1 Sr1 123.52(8) . 2 ?
O9A Sr1 Sr1 41.70(8) . 2 ?
O9A Sr1 Sr1 97.75(8) 2_545 2 ?
O10B Sr1 Sr1 160.31(9) . 2 ?
S8B Sr1 Sr1 147.59(4) . 2 ?
Sr1 Sr1 Sr1 126.38(3) 2_545 2 ?
O1W Sr1 H1WA 17.5(10) . . ?
O2W Sr1 H1WA 58.9(16) . . ?
O3W Sr1 H1WA 87.3(16) 2 . ?
O10B Sr1 H1WA 125.0(17) 2 . ?
O3W Sr1 H1WA 127.2(13) . . ?
O9B Sr1 H1WA 84.5(12) . . ?
O9A Sr1 H1WA 59.1(16) . . ?
O9A Sr1 H1WA 158.0(10) 2_545 . ?
O10B Sr1 H1WA 109.2(18) . . ?
S8B Sr1 H1WA 94.9(16) . . ?
Sr1 Sr1 H1WA 144.3(18) 2_545 . ?
Sr1 Sr1 H1WA 88.1(18) 2 . ?
O1W Sr1 H3WB 143.3(12) . . ?
O2W Sr1 H3WB 77.3(11) . . ?
O3W Sr1 H3WB 125.8(9) 2 . ?
O10B Sr1 H3WB 55.7(8) 2 . ?
O3W Sr1 H3WB 17.2(6) . . ?
O9B Sr1 H3WB 133.7(7) . . ?
O9A Sr1 H3WB 89.0(8) . . ?
O9A Sr1 H3WB 74.8(12) 2_545 . ?
O10B Sr1 H3WB 83.0(6) . . ?
S8B Sr1 H3WB 109.3(7) . . ?
Sr1 Sr1 H3WB 51.4(8) 2_545 . ?
Sr1 Sr1 H3WB 94.4(6) 2 . ?
H1WA Sr1 H3WB 126.2(15) . . ?
Sr1 O1W H1WA 105(6) . . ?
Sr1 O1W H1WB 143(6) . . ?
H1WA O1W H1WB 105(8) . . ?
C6A C1A C2A 116.3(11) . . ?
C6A C1A N7A 130.8(9) . . ?
C2A C1A N7A 112.9(9) . . ?
N7A C1C C6C 117.8(16) . . ?
N7A C1C C2C 124.2(16) . . ?
C6C C1C C2C 118(2) . . ?
N7B C1B C6B 127.0(6) . . ?
N7B C1B C2B 116.7(5) . . ?
C6B C1B C2B 116.3(5) . . ?
Sr1 O2W H2WA 125(6) . . ?
Sr1 O2W H2WB 115(6) . . ?
H2WA O2W H2WB 120(8) . . ?
C3A C2A C1A 124.0(12) . . ?
C3A C2A O12A 121.0(11) . . ?
C1A C2A O12A 115.0(10) . . ?
O12C C2C C3C 127.5(18) . . ?
O12C C2C C1C 114.3(16) . . ?
C3C C2C C1C 118(2) . . ?
C3B C2B O12B 121.9(6) . . ?
C3B C2B C1B 122.6(5) . . ?
O12B C2B C1B 115.6(5) . . ?
Sr1 O3W Sr1 102.17(12) 2_545 . ?
Sr1 O3W H3WA 100(4) 2_545 . ?
Sr1 O3W H3WA 117(4) . . ?
Sr1 O3W H3WB 129(4) 2_545 . ?
Sr1 O3W H3WB 101(4) . . ?
H3WA O3W H3WB 109(5) . . ?
C4A C3A C2A 115.3(13) . . ?
C4A C3A H3A 122.3 . . ?
C2A C3A H3A 122.3 . . ?
C2C C3C C4C 122(2) . . ?
C2C C3C H3C 119.1 . . ?
C4C C3C H3C 119.1 . . ?
C2B C3B C4B 117.9(6) . . ?
C2B C3B H3B 121.1 . . ?
C4B C3B H3B 121.1 . . ?
C3A C4A C5A 125.1(14) . . ?
C3A C4A N19A 120.7(14) . . ?
C5A C4A N19A 114.2(13) . . ?
C5C C4C C3C 122(2) . . ?
C5C C4C N19C 120.1(19) . . ?
C3C C4C N19C 117.9(19) . . ?
C5B C4B C3B 122.5(6) . . ?
C5B C4B N19B 119.2(6) . . ?
C3B C4B N19B 118.3(7) . . ?
C4A C5A C6A 116.9(12) . . ?
C4A C5A H5A 121.5 . . ?
C6A C5A H5A 121.5 . . ?
C4C C5C C6C 115(2) . . ?
C4C C5C H5C 122.6 . . ?
C6C C5C H5C 122.6 . . ?
C4B C5B C6B 119.2(6) . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
C5A C6A C1A 122.2(12) . . ?
C5A C6A H6A 118.9 . . ?
C1A C6A H6A 118.9 . . ?
C1C C6C C5C 125(2) . . ?
C1C C6C H6C 117.5 . . ?
C5C C6C H6C 117.5 . . ?
C5B C6B C1B 121.6(7) . . ?
C5B C6B H6B 119.2 . . ?
C1B C6B H6B 119.2 . . ?
C1C N7A S8A 138.3(9) . . ?
C1A N7A S8A 116.1(6) . . ?
C1B N7B S8B 121.2(4) . . ?
O10A S8A O9A 113.3(2) . . ?
O10A S8A N7A 114.1(3) . . ?
O9A S8A N7A 107.1(3) . . ?
O10A S8A C11A 106.2(3) . . ?
O9A S8A C11A 105.8(3) . . ?
N7A S8A C11A 110.1(3) . . ?
O9B S8B O10B 112.0(2) . . ?
O9B S8B N7B 114.6(3) . . ?
O10B S8B N7B 107.0(2) . . ?
O9B S8B C11B 107.7(3) . . ?
O10B S8B C11B 105.1(3) . . ?
N7B S8B C11B 110.0(3) . . ?
O9B S8B Sr1 53.35(14) . . ?
O10B S8B Sr1 59.44(13) . . ?
N7B S8B Sr1 137.84(19) . . ?
C11B S8B Sr1 112.1(2) . . ?
S8A O9A Sr1 132.8(2) . . ?
S8A O9A Sr1 129.25(19) . 2 ?
Sr1 O9A Sr1 97.87(12) . 2 ?
S8B O9B Sr1 100.73(18) . . ?
S8B O10B Sr1 139.6(2) . 2_545 ?
S8B O10B Sr1 94.17(16) . . ?
Sr1 O10B Sr1 97.47(11) 2_545 . ?
S8A C11A H11A 109.5 . . ?
S8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
S8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
S8B C11B H11D 109.5 . . ?
S8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
S8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13A O12A C2A 120.8(12) . . ?
C2C O12C C13C 117.3(19) . . ?
C2B O12B C13B 118.2(4) . . ?
O12A C13A C14A 120(2) . . ?
O12A C13A C18A 114(2) . . ?
C14A C13A C18A 126(3) . . ?
C18C C13C C14C 132(3) . . ?
C18C C13C O12C 111(2) . . ?
C14C C13C O12C 116(2) . . ?
C14B C13B C18B 122.4(8) . . ?
C14B C13B O12B 118.8(7) . . ?
C18B C13B O12B 118.8(8) . . ?
C13A C14A C15A 116(2) . . ?
C13A C14A H14A 121.8 . . ?
C15A C14A H14A 121.8 . . ?
C13C C14C C15C 107(3) . . ?
C13C C14C H14C 126.3 . . ?
C15C C14C H14C 126.3 . . ?
C13B C14B C15B 118.4(9) . . ?
C13B C14B H14B 120.8 . . ?
C15B C14B H14B 120.8 . . ?
C16A C15A C14A 111(2) . . ?
C16A C15A H15A 124.7 . . ?
C14A C15A H15A 124.7 . . ?
C16C C15C C14C 119(3) . . ?
C16C C15C H15C 120.3 . . ?
C14C C15C H15C 120.3 . . ?
C16B C15B C14B 120.5(11) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15A C16A C17A 140(3) . . ?
C15A C16A H16A 110.1 . . ?
C17A C16A H16A 110.1 . . ?
C15C C16C C17C 130(3) . . ?
C15C C16C H16C 114.9 . . ?
C17C C16C H16C 114.9 . . ?
C17B C16B C15B 120.2(11) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16A C17A C18A 104(2) . . ?
C16A C17A H17A 128.2 . . ?
C18A C17A H17A 128.2 . . ?
C16C C17C C18C 108(3) . . ?
C16C C17C H17C 125.8 . . ?
C18C C17C H17C 125.8 . . ?
C16B C17B C18B 121.4(10) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C13A C18A C17A 123(3) . . ?
C13A C18A H18A 118.5 . . ?
C17A C18A H18A 118.5 . . ?
C13C C18C C17C 120(3) . . ?
C13C C18C H18C 119.9 . . ?
C17C C18C H18C 119.9 . . ?
C13B C18B C17B 117.1(9) . . ?
C13B C18B H18B 121.4 . . ?
C17B C18B H18B 121.4 . . ?
O21A N19A O20A 127(2) . . ?
O21A N19A C4A 121.8(18) . . ?
O20A N19A C4A 110.9(17) . . ?
O21C N19C O20C 127(3) . . ?
O21C N19C C4C 117(3) . . ?
O20C N19C C4C 116(2) . . ?
O21B N19B O20B 123.9(7) . . ?
O21B N19B C4B 118.1(6) . . ?
O20B N19B C4B 117.9(7) . . ?

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
C6A C1A C2A C3A 3(2) . . . . ?
N7A C1A C2A C3A -176.2(12) . . . . ?
C6A C1A C2A O12A -177.9(11) . . . . ?
N7A C1A C2A O12A 3.4(16) . . . . ?
N7A C1C C2C O12C 1(4) . . . . ?
C6C C1C C2C O12C 175(2) . . . . ?
N7A C1C C2C C3C 178(2) . . . . ?
C6C C1C C2C C3C -7(3) . . . . ?
N7B C1B C2B C3B -179.4(6) . . . . ?
C6B C1B C2B C3B -0.7(9) . . . . ?
N7B C1B C2B O12B 1.5(8) . . . . ?
C6B C1B C2B O12B -179.9(5) . . . . ?
C1A C2A C3A C4A 0(2) . . . . ?
O12A C2A C3A C4A -179.7(12) . . . . ?
O12C C2C C3C C4C -176(2) . . . . ?
C1C C2C C3C C4C 7(3) . . . . ?
O12B C2B C3B C4B 178.9(6) . . . . ?
C1B C2B C3B C4B -0.2(9) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C2A C3A C4A N19A 176.8(15) . . . . ?
C2C C3C C4C C5C -3(4) . . . . ?
C2C C3C C4C N19C 177(2) . . . . ?
C2B C3B C4B C5B 0.3(10) . . . . ?
C2B C3B C4B N19B -179.2(6) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
N19A C4A C5A C6A -177.6(13) . . . . ?
C3C C4C C5C C6C -1(4) . . . . ?
N19C C4C C5C C6C 179(2) . . . . ?
C3B C4B C5B C6B 0.6(11) . . . . ?
N19B C4B C5B C6B -180.0(6) . . . . ?
C4A C5A C6A C1A 1.7(18) . . . . ?
C2A C1A C6A C5A -3.3(19) . . . . ?
N7A C1A C6A C5A 175.1(12) . . . . ?
N7A C1C C6C C5C 179(2) . . . . ?
C2C C1C C6C C5C 4(4) . . . . ?
C4C C5C C6C C1C 0(4) . . . . ?
C4B C5B C6B C1B -1.5(11) . . . . ?
N7B C1B C6B C5B -179.9(6) . . . . ?
C2B C1B C6B C5B 1.6(9) . . . . ?
C6C C1C N7A S8A -2(4) . . . . ?
C2C C1C N7A S8A 172.5(14) . . . . ?
C6A C1A N7A S8A 12.2(17) . . . . ?
C2A C1A N7A S8A -169.3(8) . . . . ?
C6B C1B N7B S8B 10.0(9) . . . . ?
C2B C1B N7B S8B -171.6(4) . . . . ?
C1C N7A S8A O10A 43(2) . . . . ?
C1A N7A S8A O10A 44.2(7) . . . . ?
C1C N7A S8A O9A 169.6(19) . . . . ?
C1A N7A S8A O9A 170.5(7) . . . . ?
C1C N7A S8A C11A -75.9(19) . . . . ?
C1A N7A S8A C11A -75.0(7) . . . . ?
C1B N7B S8B O9B 42.5(5) . . . . ?
C1B N7B S8B O10B 167.3(5) . . . . ?
C1B N7B S8B C11B -79.1(5) . . . . ?
C1B N7B S8B Sr1 104.3(5) . . . . ?
O10A S8A O9A Sr1 177.1(3) . . . . ?
N7A S8A O9A Sr1 50.4(3) . . . . ?
C11A S8A O9A Sr1 -67.0(3) . . . . ?
O10A S8A O9A Sr1 1.2(4) . . . 2 ?
N7A S8A O9A Sr1 -125.5(3) . . . 2 ?
C11A S8A O9A Sr1 117.1(3) . . . 2 ?
O10B S8B O9B Sr1 10.3(3) . . . . ?
N7B S8B O9B Sr1 132.5(2) . . . . ?
C11B S8B O9B Sr1 -104.8(3) . . . . ?
O9B S8B O10B Sr1 97.1(3) . . . 2_545 ?
N7B S8B O10B Sr1 -29.3(4) . . . 2_545 ?
C11B S8B O10B Sr1 -146.3(3) . . . 2_545 ?
Sr1 S8B O10B Sr1 106.7(3) . . . 2_545 ?
O9B S8B O10B Sr1 -9.6(3) . . . . ?
N7B S8B O10B Sr1 -136.0(2) . . . . ?
C11B S8B O10B Sr1 107.1(2) . . . . ?
C3A C2A O12A C13A -6(2) . . . . ?
C1A C2A O12A C13A 174.5(14) . . . . ?
C3C C2C O12C C13C 4(4) . . . . ?
C1C C2C O12C C13C -179(2) . . . . ?
C3B C2B O12B C13B -2.0(9) . . . . ?
C1B C2B O12B C13B 177.1(6) . . . . ?
C2A O12A C13A C14A -70(2) . . . . ?
C2A O12A C13A C18A 114(2) . . . . ?
C2C O12C C13C C18C 105(3) . . . . ?
C2C O12C C13C C14C -85(3) . . . . ?
C2B O12B C13B C14B -98.6(8) . . . . ?
C2B O12B C13B C18B 85.0(7) . . . . ?
O12A C13A C14A C15A -171(2) . . . . ?
C18A C13A C14A C15A 4(4) . . . . ?
C18C C13C C14C C15C 2(5) . . . . ?
O12C C13C C14C C15C -166(3) . . . . ?
C18B C13B C14B C15B 0.1(13) . . . . ?
O12B C13B C14B C15B -176.2(7) . . . . ?
C13A C14A C15A C16A -4(4) . . . . ?
C13C C14C C15C C16C -11(5) . . . . ?
C13B C14B C15B C16B -0.8(15) . . . . ?
C14A C15A C16A C17A -3(6) . . . . ?
C14C C15C C16C C17C 23(6) . . . . ?
C14B C15B C16B C17B 0.2(18) . . . . ?
C15A C16A C17A C18A 7(6) . . . . ?
C15C C16C C17C C18C -19(5) . . . . ?
C15B C16B C17B C18B 1.2(18) . . . . ?
O12A C13A C18A C17A 177(2) . . . . ?
C14A C13A C18A C17A 2(5) . . . . ?
C16A C17A C18A C13A -6(4) . . . . ?
C14C C13C C18C C17C 0(6) . . . . ?
O12C C13C C18C C17C 169(3) . . . . ?
C16C C17C C18C C13C 7(4) . . . . ?
C14B C13B C18B C17B 1.3(11) . . . . ?
O12B C13B C18B C17B 177.6(6) . . . . ?
C16B C17B C18B C13B -1.9(14) . . . . ?
C3A C4A N19A O21A -175.3(18) . . . . ?
C5A C4A N19A O21A 3(3) . . . . ?
C3A C4A N19A O20A 10(2) . . . . ?
C5A C4A N19A O20A -170.9(16) . . . . ?
C5C C4C N19C O21C 9(4) . . . . ?
C3C C4C N19C O21C -171(3) . . . . ?
C5C C4C N19C O20C -170(2) . . . . ?
C3C C4C N19C O20C 10(3) . . . . ?
C5B C4B N19B O21B 169.6(7) . . . . ?
C3B C4B N19B O21B -10.9(10) . . . . ?
C5B C4B N19B O20B -8.0(10) . . . . ?
C3B C4B N19B O20B 171.5(7) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2332828'
loop_
_audit_author_name
_audit_author_address
'Artur Sikorski'
;University of Gdansk, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_journal_coeditor_?tes           
; ?
;
_iucr_compatibility_tag          ACTA95
loop_
_publ_author_foot?te
;
?
;
;
to whom correspondence should be addressed
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Ba N4 O12 S2'
_chemical_formula_weight         787.97

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'
Ba Ba -0.3244 2.2819 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1, 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                   26.2150(11)
_cell_length_b                   7.9077(3)
_cell_length_c                   31.5526(17)
_cell_angle_alpha                90
_cell_angle_beta                 113.318(6)
_cell_angle_gamma                90
_cell_volume                     6006.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    19993
_cell_measurement_theta_min      3.330
_cell_measurement_theta_max      25.003

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.531
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm 
(Oxford Diffraction, 2008).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.4002
_diffrn_reflns_number            19993
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.330
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_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             5286
_reflns_number_gt                4218
_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       
'CrysAlis CCD,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_data_reduction        
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 2012)'
_computing_publication_material  publCIF
_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)+(0.0300P)²+5.4984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5286
_refine_ls_number_parameters     420
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_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
O1W O 0.03843(11) 0.8172(3) 0.21620(10) 0.0333(6) Uani 1 1 d D . . . .
H1WA H 0.0299(17) 0.777(5) 0.1879(8) 0.050 Uiso 1 1 d D U . . .
H1WB H 0.0678(12) 0.881(4) 0.2198(15) 0.050 Uiso 1 1 d D U . . .
Ba1 Ba 0.04172(2) 0.50816(3) 0.26652(2) 0.02817(9) Uani 1 1 d . . . . .
C1B C 0.31670(14) 0.4739(4) 0.24870(13) 0.0244(8) Uani 1 1 d . . . . .
C1A C 0.09182(15) 0.8748(4) 0.43673(13) 0.0292(9) Uani 1 1 d . . . . .
O2W O 0.07990(18) 0.4764(5) 0.35844(14) 0.0949(15) Uani 1 1 d D . . . .
H2WA H 0.107(2) 0.404(7) 0.373(2) 0.142 Uiso 1 1 d D U . . .
H2WB H 0.083(3) 0.575(5) 0.372(2) 0.142 Uiso 1 1 d D U . . .
C2B C 0.31219(14) 0.5630(4) 0.28600(13) 0.0251(8) Uani 1 1 d . . . . .
C2A C 0.14861(15) 0.8526(5) 0.46552(14) 0.0321(9) Uani 1 1 d . . . . .
C3B C 0.26185(14) 0.5933(4) 0.28835(13) 0.0281(9) Uani 1 1 d . . . . .
H3B H 0.259713 0.653324 0.312941 0.034 Uiso 1 1 calc R U . . .
C3A C 0.17082(17) 0.8980(5) 0.51072(14) 0.0381(10) Uani 1 1 d . . . . .
H3A H 0.208340 0.880269 0.528494 0.046 Uiso 1 1 calc R U . . .
C4B C 0.21411(14) 0.5323(4) 0.25317(14) 0.0265(8) Uani 1 1 d . . . . .
C4A C 0.13711(18) 0.9710(5) 0.53008(14) 0.0393(10) Uani 1 1 d . . . . .
C5B C 0.21621(15) 0.4452(5) 0.21592(14) 0.0323(9) Uani 1 1 d . . . . .
H5B H 0.183755 0.406663 0.192499 0.039 Uiso 1 1 calc R U . . .
C5A C 0.08166(18) 1.0038(5) 0.50288(15) 0.0444(11) Uani 1 1 d . . . . .
H5A H 0.059399 1.056990 0.515623 0.053 Uiso 1 1 calc R U . . .
C6B C 0.26698(14) 0.4162(5) 0.21396(14) 0.0299(9) Uani 1 1 d . . . . .
H6B H 0.268462 0.356911 0.189012 0.036 Uiso 1 1 calc R U . . .
C6A C 0.05977(17) 0.9580(5) 0.45728(14) 0.0383(10) Uani 1 1 d . . . . .
H6A H 0.022734 0.982491 0.439371 0.046 Uiso 1 1 calc R U . . .
N7A N 0.07374(12) 0.8120(4) 0.39264(11) 0.0293(7) Uani 1 1 d . . . . .
N7B N 0.36958(11) 0.4566(4) 0.24970(10) 0.0256(7) Uani 1 1 d . . . . .
S8A S 0.01562(4) 0.85590(11) 0.35410(3) 0.0278(2) Uani 1 1 d . . . . .
S8B S 0.37899(3) 0.37149(10) 0.20826(3) 0.0241(2) Uani 1 1 d . . . . .
O9B O 0.43902(9) 0.3604(3) 0.22221(9) 0.0312(6) Uani 1 1 d . . . . .
O9A O 0.01643(10) 0.7923(3) 0.31100(9) 0.0342(6) Uani 1 1 d . . . . .
O10B O 0.35261(10) 0.2089(3) 0.19356(9) 0.0341(6) Uani 1 1 d . . . . .
O10A O 0.00016(11) 1.0319(3) 0.35149(10) 0.0399(7) Uani 1 1 d . . . . .
C11B C 0.35410(16) 0.5083(5) 0.16075(14) 0.0358(9) Uani 1 1 d . . . . .
H11A H 0.362587 0.462543 0.136108 0.054 Uiso 1 1 calc R U . . .
H11B H 0.371472 0.616871 0.169471 0.054 Uiso 1 1 calc R U . . .
H11C H 0.314599 0.520312 0.150631 0.054 Uiso 1 1 calc R U . . .
C11A C -0.03631(17) 0.7370(6) 0.36297(16) 0.0487(12) Uani 1 1 d . . . . .
H11D H -0.070572 0.746259 0.336308 0.073 Uiso 1 1 calc R U . . .
H11E H -0.041380 0.779653 0.389526 0.073 Uiso 1 1 calc R U . . .
H11F H -0.025209 0.620539 0.367897 0.073 Uiso 1 1 calc R U . . .
O12B O 0.36074(10) 0.6334(3) 0.31754(9) 0.0366(7) Uani 1 1 d . . . . .
O12A O 0.18402(10) 0.7923(3) 0.44564(10) 0.0370(7) Uani 1 1 d . . . . .
C13B C 0.37854(15) 0.6027(5) 0.36398(14) 0.0300(9) Uani 1 1 d . . . . .
C13A C 0.19017(15) 0.6181(5) 0.44364(14) 0.0353(10) Uani 1 1 d . . . . .
C14A C 0.17013(18) 0.5049(5) 0.46620(15) 0.0442(11) Uani 1 1 d . . . . .
H14A H 0.151259 0.542359 0.483945 0.053 Uiso 1 1 calc R U . . .
C14B C 0.42396(17) 0.6968(5) 0.39156(17) 0.0473(11) Uani 1 1 d . . . . .
H14B H 0.439068 0.777650 0.378477 0.057 Uiso 1 1 calc R U . . .
C15B C 0.4466(2) 0.6704(7) 0.43833(18) 0.0630(14) Uani 1 1 d . . . . .
H15B H 0.477641 0.732400 0.456746 0.076 Uiso 1 1 calc R U . . .
C15A C 0.1785(2) 0.3331(6) 0.46208(17) 0.0581(13) Uani 1 1 d . . . . .
H15A H 0.164745 0.255513 0.477032 0.070 Uiso 1 1 calc R U . . .
C16A C 0.2065(2) 0.2762(7) 0.43667(19) 0.0648(15) Uani 1 1 d . . . . .
H16A H 0.212377 0.161003 0.434723 0.078 Uiso 1 1 calc R U . . .
C16B C 0.4245(2) 0.5548(7) 0.45832(18) 0.0637(14) Uani 1 1 d . . . . .
H16B H 0.439858 0.538994 0.490127 0.076 Uiso 1 1 calc R U . . .
C17B C 0.3793(2) 0.4623(6) 0.43089(18) 0.0529(12) Uani 1 1 d . . . . .
H17B H 0.363972 0.383290 0.444267 0.064 Uiso 1 1 calc R U . . .
C17A C 0.2259(2) 0.3913(7) 0.41381(19) 0.0632(15) Uani 1 1 d . . . . .
H17A H 0.244388 0.353344 0.395805 0.076 Uiso 1 1 calc R U . . .
C18A C 0.21823(18) 0.5626(6) 0.41746(16) 0.0488(12) Uani 1 1 d . . . . .
H18A H 0.231887 0.639914 0.402346 0.059 Uiso 1 1 calc R U . . .
C18B C 0.35624(17) 0.4848(5) 0.38371(15) 0.0403(10) Uani 1 1 d . . . . .
H18B H 0.325787 0.420556 0.365365 0.048 Uiso 1 1 calc R U . . .
N19B N 0.16068(13) 0.5624(4) 0.25441(13) 0.0315(8) Uani 1 1 d . . . . .
N19A N 0.15931(19) 1.0118(5) 0.57872(14) 0.0569(11) Uani 1 1 d . . . . .
O20B O 0.15783(11) 0.6437(3) 0.28676(11) 0.0406(7) Uani 1 1 d . . . . .
O20A O 0.20912(17) 0.9851(6) 0.60100(14) 0.1017(16) Uani 1 1 d . . . . .
O21B O 0.11894(10) 0.5041(3) 0.22349(10) 0.0412(7) Uani 1 1 d . . . . .
O21A O 0.12858(18) 1.0681(5) 0.59584(13) 0.0747(11) 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
O1W Ba1 2.810(2) 4_455 ?
O1W Ba1 2.897(3) . ?
O1W H1WA 0.887(19) . ?
O1W H1WB 0.891(19) . ?
Ba1 O2W 2.679(4) . ?
Ba1 O9B 2.702(2) 6_565 ?
Ba1 O21B 2.849(3) . ?
Ba1 O9A 2.862(3) . ?
Ba1 O9A 2.876(3) 4_445 ?
Ba1 O9B 2.955(2) 7 ?
Ba1 O20B 3.047(2) . ?
Ba1 O10B 3.073(2) 7 ?
Ba1 N19B 3.317(3) . ?
Ba1 S8B 3.5577(9) 7 ?
C1B N7B 1.381(4) . ?
C1B C6B 1.406(5) . ?
C1B C2B 1.416(5) . ?
C1A N7A 1.373(5) . ?
C1A C6A 1.411(5) . ?
C1A C2A 1.415(5) . ?
O2W H2WA 0.88(2) . ?
O2W H2WB 0.88(2) . ?
C2B C3B 1.372(5) . ?
C2B O12B 1.384(4) . ?
C2A C3A 1.358(6) . ?
C2A O12A 1.394(4) . ?
C3B C4B 1.390(5) . ?
C3B H3B 0.9300 . ?
C3A C4A 1.383(6) . ?
C3A H3A 0.9300 . ?
C4B C5B 1.382(6) . ?
C4B N19B 1.436(4) . ?
C4A C5A 1.389(6) . ?
C4A N19A 1.446(6) . ?
C5B C6B 1.376(5) . ?
C5B H5B 0.9300 . ?
C5A C6A 1.370(6) . ?
C5A H5A 0.9300 . ?
C6B H6B 0.9300 . ?
C6A H6A 0.9300 . ?
N7A S8A 1.567(3) . ?
N7B S8B 1.574(3) . ?
S8A O10A 1.443(3) . ?
S8A O9A 1.458(3) . ?
S8A C11A 1.765(4) . ?
S8B O10B 1.447(2) . ?
S8B O9B 1.459(2) . ?
S8B C11B 1.752(4) . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
O12B C13B 1.372(5) . ?
O12A C13A 1.391(5) . ?
C13B C18B 1.374(5) . ?
C13B C14B 1.381(5) . ?
C13A C14A 1.371(6) . ?
C13A C18A 1.377(6) . ?
C14A C15A 1.391(6) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.371(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.364(7) . ?
C15B H15B 0.9300 . ?
C15A C16A 1.359(7) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.379(7) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.369(7) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.379(6) . ?
C17B H17B 0.9300 . ?
C17A C18A 1.381(7) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?
N19B O21B 1.231(4) . ?
N19B O20B 1.233(4) . ?
N19A O21A 1.218(5) . ?
N19A O20A 1.232(6) . ?

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
Ba1 O1W Ba1 102.08(8) 4_455 . ?
Ba1 O1W H1WA 118(3) 4_455 . ?
Ba1 O1W H1WA 101(3) . . ?
Ba1 O1W H1WB 110(3) 4_455 . ?
Ba1 O1W H1WB 125(3) . . ?
H1WA O1W H1WB 101(4) . . ?
O2W Ba1 O9B 117.71(11) . 6_565 ?
O2W Ba1 O1W 74.17(13) . 4_445 ?
O9B Ba1 O1W 68.82(7) 6_565 4_445 ?
O2W Ba1 O21B 118.91(12) . . ?
O9B Ba1 O21B 120.52(8) 6_565 . ?
O1W Ba1 O21B 144.41(8) 4_445 . ?
O2W Ba1 O9A 66.59(9) . . ?
O9B Ba1 O9A 64.86(7) 6_565 . ?
O1W Ba1 O9A 89.45(7) 4_445 . ?
O21B Ba1 O9A 126.05(8) . . ?
O2W Ba1 O9A 135.24(11) . 4_445 ?
O9B Ba1 O9A 72.79(7) 6_565 4_445 ?
O1W Ba1 O9A 70.17(8) 4_445 4_445 ?
O21B Ba1 O9A 79.95(8) . 4_445 ?
O9A Ba1 O9A 137.33(4) . 4_445 ?
O2W Ba1 O1W 126.14(11) . . ?
O9B Ba1 O1W 65.46(7) 6_565 . ?
O1W Ba1 O1W 134.20(5) 4_445 . ?
O21B Ba1 O1W 67.72(7) . . ?
O9A Ba1 O1W 69.15(7) . . ?
O9A Ba1 O1W 98.27(7) 4_445 . ?
O2W Ba1 O9B 78.72(9) . 7 ?
O9B Ba1 O9B 121.95(6) 6_565 7 ?
O1W Ba1 O9B 63.39(7) 4_445 7 ?
O21B Ba1 O9B 85.79(7) . 7 ?
O9A Ba1 O9B 140.97(7) . 7 ?
O9A Ba1 O9B 61.62(7) 4_445 7 ?
O1W Ba1 O9B 149.83(7) . 7 ?
O2W Ba1 O20B 83.80(13) . . ?
O9B Ba1 O20B 132.93(7) 6_565 . ?
O1W Ba1 O20B 155.50(8) 4_445 . ?
O21B Ba1 O20B 42.65(8) . . ?
O9A Ba1 O20B 91.56(7) . . ?
O9A Ba1 O20B 122.44(7) 4_445 . ?
O1W Ba1 O20B 68.20(7) . . ?
O9B Ba1 O20B 102.29(7) 7 . ?
O2W Ba1 O10B 67.30(10) . 7 ?
O9B Ba1 O10B 168.13(7) 6_565 7 ?
O1W Ba1 O10B 104.03(7) 4_445 7 ?
O21B Ba1 O10B 59.59(7) . 7 ?
O9A Ba1 O10B 125.71(7) . 7 ?
O9A Ba1 O10B 96.05(7) 4_445 7 ?
O1W Ba1 O10B 121.48(7) . 7 ?
O9B Ba1 O10B 46.88(6) 7 7 ?
O20B Ba1 O10B 56.42(7) . 7 ?
O2W Ba1 N19B 99.87(13) . . ?
O9B Ba1 N19B 132.86(8) 6_565 . ?
O1W Ba1 N19B 154.31(7) 4_445 . ?
O21B Ba1 N19B 21.36(8) . . ?
O9A Ba1 N19B 111.46(8) . . ?
O9A Ba1 N19B 100.65(8) 4_445 . ?
O1W Ba1 N19B 69.70(7) . . ?
O9B Ba1 N19B 91.02(7) 7 . ?
O20B Ba1 N19B 21.82(7) . . ?
O10B Ba1 N19B 51.92(7) 7 . ?
O2W Ba1 S8B 75.16(8) . 7 ?
O9B Ba1 S8B 144.53(5) 6_565 7 ?
O1W Ba1 S8B 85.34(5) 4_445 7 ?
O21B Ba1 S8B 68.58(6) . 7 ?
O9A Ba1 S8B 141.34(5) . 7 ?
O9A Ba1 S8B 75.84(5) 4_445 7 ?
O1W Ba1 S8B 136.26(5) . 7 ?
O9B Ba1 S8B 23.65(5) 7 7 ?
O20B Ba1 S8B 78.65(5) . 7 ?
O10B Ba1 S8B 23.79(5) 7 7 ?
N19B Ba1 S8B 69.03(5) . 7 ?
N7B C1B C6B 126.7(3) . . ?
N7B C1B C2B 116.3(3) . . ?
C6B C1B C2B 116.9(3) . . ?
N7A C1A C6A 127.2(3) . . ?
N7A C1A C2A 117.4(3) . . ?
C6A C1A C2A 115.4(4) . . ?
Ba1 O2W H2WA 120(5) . . ?
Ba1 O2W H2WB 112(5) . . ?
H2WA O2W H2WB 115(7) . . ?
C3B C2B O12B 121.4(3) . . ?
C3B C2B C1B 122.0(3) . . ?
O12B C2B C1B 116.2(3) . . ?
C3A C2A O12A 118.6(3) . . ?
C3A C2A C1A 123.1(4) . . ?
O12A C2A C1A 118.2(3) . . ?
C2B C3B C4B 118.5(3) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B H3B 120.7 . . ?
C2A C3A C4A 119.4(4) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C5B C4B C3B 121.7(3) . . ?
C5B C4B N19B 118.2(3) . . ?
C3B C4B N19B 120.0(3) . . ?
C3A C4A C5A 120.0(4) . . ?
C3A C4A N19A 120.2(4) . . ?
C5A C4A N19A 119.8(4) . . ?
C6B C5B C4B 119.1(4) . . ?
C6B C5B H5B 120.5 . . ?
C4B C5B H5B 120.5 . . ?
C6A C5A C4A 120.0(4) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5B C6B C1B 121.7(4) . . ?
C5B C6B H6B 119.1 . . ?
C1B C6B H6B 119.1 . . ?
C5A C6A C1A 121.9(4) . . ?
C5A C6A H6A 119.1 . . ?
C1A C6A H6A 119.1 . . ?
C1A N7A S8A 123.1(3) . . ?
C1B N7B S8B 120.6(3) . . ?
O10A S8A O9A 112.78(16) . . ?
O10A S8A N7A 115.02(16) . . ?
O9A S8A N7A 106.19(16) . . ?
O10A S8A C11A 107.81(19) . . ?
O9A S8A C11A 105.13(19) . . ?
N7A S8A C11A 109.46(19) . . ?
O10A S8A Ba1 68.68(12) . 4_455 ?
O9A S8A Ba1 45.75(10) . 4_455 ?
N7A S8A Ba1 138.20(12) . 4_455 ?
C11A S8A Ba1 108.17(16) . 4_455 ?
O10B S8B O9B 111.41(14) . . ?
O10B S8B N7B 115.71(16) . . ?
O9B S8B N7B 106.26(15) . . ?
O10B S8B C11B 107.79(18) . . ?
O9B S8B C11B 106.69(17) . . ?
N7B S8B C11B 108.61(18) . . ?
O10B S8B Ba1 58.97(10) . 7 ?
O9B S8B Ba1 54.35(10) . 7 ?
N7B S8B Ba1 116.40(11) . 7 ?
C11B S8B Ba1 134.36(14) . 7 ?
S8B O9B Ba1 150.17(15) . 6_665 ?
S8B O9B Ba1 102.00(12) . 7 ?
Ba1 O9B Ba1 103.25(7) 6_665 7 ?
S8A O9A Ba1 145.07(15) . . ?
S8A O9A Ba1 112.95(13) . 4_455 ?
Ba1 O9A Ba1 101.34(8) . 4_455 ?
S8B O10B Ba1 97.24(12) . 7 ?
S8B C11B H11A 109.5 . . ?
S8B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
S8B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
S8A C11A H11D 109.5 . . ?
S8A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
S8A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13B O12B C2B 121.6(3) . . ?
C13A O12A C2A 118.0(3) . . ?
O12B C13B C18B 125.3(3) . . ?
O12B C13B C14B 114.9(4) . . ?
C18B C13B C14B 119.7(4) . . ?
C14A C13A C18A 120.6(4) . . ?
C14A C13A O12A 123.2(4) . . ?
C18A C13A O12A 116.2(4) . . ?
C13A C14A C15A 118.8(4) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
C15B C14B C13B 119.6(4) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C16B C15B C14B 121.2(4) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C16A C15A C14A 121.4(5) . . ?
C16A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C15A C16A C17A 119.2(5) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C15B C16B C17B 119.0(5) . . ?
C15B C16B H16B 120.5 . . ?
C17B C16B H16B 120.5 . . ?
C16B C17B C18B 120.9(5) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C16A C17A C18A 120.5(5) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C13A C18A C17A 119.5(5) . . ?
C13A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C13B C18B C17B 119.6(4) . . ?
C13B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
O21B N19B O20B 121.7(3) . . ?
O21B N19B C4B 119.1(3) . . ?
O20B N19B C4B 119.2(3) . . ?
O21B N19B Ba1 57.44(18) . . ?
O20B N19B Ba1 66.69(17) . . ?
C4B N19B Ba1 162.4(2) . . ?
O21A N19A O20A 123.2(4) . . ?
O21A N19A C4A 119.6(4) . . ?
O20A N19A C4A 117.3(5) . . ?
N19B O20B Ba1 91.5(2) . . ?
N19B O21B Ba1 101.2(2) . . ?

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
N7B C1B C2B C3B 178.0(3) . . . . ?
C6B C1B C2B C3B -0.4(5) . . . . ?
N7B C1B C2B O12B 4.5(5) . . . . ?
C6B C1B C2B O12B -173.8(3) . . . . ?
N7A C1A C2A C3A -175.2(3) . . . . ?
C6A C1A C2A C3A 3.9(5) . . . . ?
N7A C1A C2A O12A 9.4(5) . . . . ?
C6A C1A C2A O12A -171.5(3) . . . . ?
O12B C2B C3B C4B 173.9(3) . . . . ?
C1B C2B C3B C4B 0.8(5) . . . . ?
O12A C2A C3A C4A 174.8(3) . . . . ?
C1A C2A C3A C4A -0.6(6) . . . . ?
C2B C3B C4B C5B -1.1(5) . . . . ?
C2B C3B C4B N19B -179.7(3) . . . . ?
C2A C3A C4A C5A -2.8(6) . . . . ?
C2A C3A C4A N19A 176.7(4) . . . . ?
C3B C4B C5B C6B 0.9(6) . . . . ?
N19B C4B C5B C6B 179.5(3) . . . . ?
C3A C4A C5A C6A 2.6(6) . . . . ?
N19A C4A C5A C6A -176.9(4) . . . . ?
C4B C5B C6B C1B -0.4(6) . . . . ?
N7B C1B C6B C5B -178.0(3) . . . . ?
C2B C1B C6B C5B 0.2(5) . . . . ?
C4A C5A C6A C1A 1.0(6) . . . . ?
N7A C1A C6A C5A 174.9(4) . . . . ?
C2A C1A C6A C5A -4.1(6) . . . . ?
C6A C1A N7A S8A 12.9(5) . . . . ?
C2A C1A N7A S8A -168.0(3) . . . . ?
C6B C1B N7B S8B 2.7(5) . . . . ?
C2B C1B N7B S8B -175.5(2) . . . . ?
C1A N7A S8A O10A 44.1(3) . . . . ?
C1A N7A S8A O9A 169.6(3) . . . . ?
C1A N7A S8A C11A -77.4(3) . . . . ?
C1A N7A S8A Ba1 129.5(3) . . . 4_455 ?
C1B N7B S8B O10B -51.0(3) . . . . ?
C1B N7B S8B O9B -175.2(3) . . . . ?
C1B N7B S8B C11B 70.4(3) . . . . ?
C1B N7B S8B Ba1 -117.4(2) . . . 7 ?
O10B S8B O9B Ba1 -163.0(3) . . . 6_665 ?
N7B S8B O9B Ba1 -36.2(3) . . . 6_665 ?
C11B S8B O9B Ba1 79.6(3) . . . 6_665 ?
Ba1 S8B O9B Ba1 -147.3(4) 7 . . 6_665 ?
O10B S8B O9B Ba1 -15.70(18) . . . 7 ?
N7B S8B O9B Ba1 111.15(13) . . . 7 ?
C11B S8B O9B Ba1 -133.10(16) . . . 7 ?
O10A S8A O9A Ba1 175.3(2) . . . . ?
N7A S8A O9A Ba1 48.4(3) . . . . ?
C11A S8A O9A Ba1 -67.5(3) . . . . ?
Ba1 S8A O9A Ba1 -168.3(3) 4_455 . . . ?
O10A S8A O9A Ba1 -16.39(19) . . . 4_455 ?
N7A S8A O9A Ba1 -143.22(14) . . . 4_455 ?
C11A S8A O9A Ba1 100.82(18) . . . 4_455 ?
O9B S8B O10B Ba1 14.87(17) . . . 7 ?
N7B S8B O10B Ba1 -106.64(14) . . . 7 ?
C11B S8B O10B Ba1 131.59(15) . . . 7 ?
C3B C2B O12B C13B 59.2(5) . . . . ?
C1B C2B O12B C13B -127.3(3) . . . . ?
C3A C2A O12A C13A 95.6(4) . . . . ?
C1A C2A O12A C13A -88.8(4) . . . . ?
C2B O12B C13B C18B 9.7(5) . . . . ?
C2B O12B C13B C14B -172.8(3) . . . . ?
C2A O12A C13A C14A -10.2(5) . . . . ?
C2A O12A C13A C18A 170.1(3) . . . . ?
C18A C13A C14A C15A -0.2(6) . . . . ?
O12A C13A C14A C15A -179.9(4) . . . . ?
O12B C13B C14B C15B -177.1(4) . . . . ?
C18B C13B C14B C15B 0.6(6) . . . . ?
C13B C14B C15B C16B -1.2(7) . . . . ?
C13A C14A C15A C16A 0.6(7) . . . . ?
C14A C15A C16A C17A -1.2(7) . . . . ?
C14B C15B C16B C17B 0.9(8) . . . . ?
C15B C16B C17B C18B 0.0(8) . . . . ?
C15A C16A C17A C18A 1.4(8) . . . . ?
C14A C13A C18A C17A 0.3(6) . . . . ?
O12A C13A C18A C17A -180.0(4) . . . . ?
C16A C17A C18A C13A -0.9(7) . . . . ?
O12B C13B C18B C17B 177.7(4) . . . . ?
C14B C13B C18B C17B 0.3(6) . . . . ?
C16B C17B C18B C13B -0.6(7) . . . . ?
C5B C4B N19B O21B 3.0(5) . . . . ?
C3B C4B N19B O21B -178.4(3) . . . . ?
C5B C4B N19B O20B -178.1(3) . . . . ?
C3B C4B N19B O20B 0.5(5) . . . . ?
C5B C4B N19B Ba1 76.6(10) . . . . ?
C3B C4B N19B Ba1 -104.7(9) . . . . ?
C3A C4A N19A O21A -176.3(4) . . . . ?
C5A C4A N19A O21A 3.1(6) . . . . ?
C3A C4A N19A O20A 2.8(6) . . . . ?
C5A C4A N19A O20A -177.7(4) . . . . ?
O21B N19B O20B Ba1 17.4(3) . . . . ?
C4B N19B O20B Ba1 -161.5(3) . . . . ?
O20B N19B O21B Ba1 -19.0(4) . . . . ?
C4B N19B O21B Ba1 159.9(2) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.081

