# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1587561'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 Ba3 O20 S4'
_chemical_formula_sum            'C44 H38 Ba3 O20 S4'
_chemical_formula_weight         1427.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4838(12)
_cell_length_b                   11.4338(13)
_cell_length_c                   13.0145(15)
_cell_angle_alpha                65.383(2)
_cell_angle_beta                 67.374(2)
_cell_angle_gamma                71.286(3)
_cell_volume                     1284.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         3.104
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5079
_reflns_number_total             5915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+3.0407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S1, C20, C20', C19, C19', O9, Ba2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, S2', O10, C21, C21', C22, C22', Ba2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Uiso/Uaniso restraints and constraints
S1 \\sim C20 \\sim C20' \\sim C19 \\sim C19' \\sim O9 \\sim Ba2: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.004
S2 \\sim S2' \\sim O10 \\sim C21 \\sim C21' \\sim C22 \\sim C22' \\sim Ba2:
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: C19(0.599) H19A(0.599) H19B(0.599) H19C(0.599) C20(0.599)
 H20A(0.599) H20B(0.599) H20C(0.599) S2(0.599) C21(0.599) H21A(0.599)
 H21B(0.599) H21C(0.599) C22(0.599) H22A(0.599) H22B(0.599) H22C(0.599)
 C19'(0.401) H19D(0.401) H19E(0.401) H19F(0.401) C20'(0.401) H20D(0.401)
 H20E(0.401) H20F(0.401) S2'(0.401) C21'(0.401) H21D(0.401) H21E(0.401)
 H21F(0.401) C22'(0.401) H22D(0.401) H22E(0.401) H22F(0.401)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C12(H12), C13(H13), C16(H16)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C19'(H19D,H19E,H19F), C20'(H20D,H20E,H20F), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.0000 0.5000 1.0000 0.02223(7) Uani 1 2 d S T P . .
Ba2 Ba 0.95755(2) 0.15906(2) 0.32475(2) 0.02491(6) Uani 1 1 d . U . . .
C1 C 0.7954(4) 0.5290(4) 0.2642(4) 0.0371(9) Uani 1 1 d . . . . .
C2 C 0.6925(4) 0.5792(4) 0.3619(3) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.5955(4) 0.6954(4) 0.3365(3) 0.0282(7) Uani 1 1 d . . . . .
H3 H 0.5963 0.7449 0.2568 0.034 Uiso 1 1 calc R . . . .
C4 C 0.4973(4) 0.7393(4) 0.4271(3) 0.0287(8) Uani 1 1 d . . . . .
C5 C 0.3905(4) 0.8616(4) 0.4037(3) 0.0341(8) Uani 1 1 d . . . . .
C6 C 0.6927(4) 0.5103(4) 0.4783(3) 0.0328(8) Uani 1 1 d . . . . .
H6 H 0.7584 0.4306 0.4963 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4977(4) 0.6699(4) 0.5430(3) 0.0328(8) Uani 1 1 d . . . . .
H7 H 0.4297 0.6997 0.6047 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5978(4) 0.5562(4) 0.5691(3) 0.0333(8) Uani 1 1 d . . . . .
C9 C 0.5994(4) 0.4884(5) 0.6898(4) 0.0430(10) Uani 1 1 d . . . . .
C10 C 0.5936(4) 0.4433(4) 0.7903(3) 0.0408(10) Uani 1 1 d . . . . .
C11 C 0.5682(4) 0.3813(4) 0.9161(3) 0.0322(8) Uani 1 1 d . . . . .
C12 C 0.6703(4) 0.3510(4) 0.9715(3) 0.0327(8) Uani 1 1 d . . . . .
H12 H 0.7595 0.3750 0.9263 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4356(4) 0.3503(4) 0.9834(3) 0.0310(8) Uani 1 1 d . . . . .
H13 H 0.3644 0.3738 0.9464 0.037 Uiso 1 1 calc R . . . .
C14 C 0.7544(4) 0.2527(4) 1.1528(3) 0.0302(8) Uani 1 1 d . . . . .
C15 C 0.6429(4) 0.2854(3) 1.0929(3) 0.0256(7) Uani 1 1 d . . . . .
C16 C 0.5124(3) 0.2505(3) 1.1581(3) 0.0254(7) Uani 1 1 d . . . . .
H16 H 0.4946 0.2024 1.2402 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4073(3) 0.2850(3) 1.1047(3) 0.0256(7) Uani 1 1 d . . . . .
C18 C 0.2633(4) 0.2538(4) 1.1738(3) 0.0285(8) Uani 1 1 d . . . . .
C19 C 1.2093(17) 0.1452(13) 0.5993(13) 0.1020(17) Uani 0.599 1 d . U . A 1
H19A H 1.1758 0.0959 0.6836 0.153 Uiso 0.599 1 calc GR . . A 1
H19B H 1.2564 0.2124 0.5890 0.153 Uiso 0.599 1 calc GR . . A 1
H19C H 1.2757 0.0853 0.5577 0.153 Uiso 0.599 1 calc GR . . A 1
C20 C 0.9946(16) 0.2668(11) 0.6565(12) 0.1044(18) Uani 0.599 1 d . U . A 1
H20A H 0.8920 0.2865 0.6737 0.157 Uiso 0.599 1 calc GR . . A 1
H20B H 1.0274 0.3455 0.6408 0.157 Uiso 0.599 1 calc GR . . A 1
H20C H 1.0212 0.1967 0.7246 0.157 Uiso 0.599 1 calc GR . . A 1
S2 S 1.1664(3) -0.0343(3) 0.0800(2) 0.0708(6) Uani 0.599 1 d . U . B 1
C21 C 1.1336(15) 0.1047(12) -0.0518(11) 0.0862(18) Uani 0.599 1 d . U . B 1
H21A H 1.0319 0.1335 -0.0405 0.129 Uiso 0.599 1 calc GR . . B 1
H21B H 1.1778 0.0770 -0.1215 0.129 Uiso 0.599 1 calc GR . . B 1
H21C H 1.1736 0.1774 -0.0632 0.129 Uiso 0.599 1 calc GR . . B 1
C22 C 1.3344(14) -0.0692(12) 0.0815(11) 0.0879(17) Uani 0.599 1 d . U . B 1
H22A H 1.3432 -0.1344 0.1578 0.132 Uiso 0.599 1 calc GR . . B 1
H22B H 1.3619 0.0108 0.0695 0.132 Uiso 0.599 1 calc GR . . B 1
H22C H 1.3959 -0.1044 0.0180 0.132 Uiso 0.599 1 calc GR . . B 1
O1 O 0.8661(4) 0.4158(3) 0.2915(3) 0.0544(9) Uani 1 1 d . . . . .
O2 O 0.8043(4) 0.6057(3) 0.1606(3) 0.0609(10) Uani 1 1 d . . . . .
O3 O 0.4291(3) 0.9463(3) 0.2979(3) 0.0552(9) Uani 1 1 d . . . . .
H3A H 0.3634 1.0115 0.2882 0.066 Uiso 1 1 calc GR . . . .
O4 O 0.2805(3) 0.8819(3) 0.4765(3) 0.0502(8) Uani 1 1 d . . . . .
O5 O 0.8596(3) 0.3062(3) 1.0961(3) 0.0426(7) Uani 1 1 d . . . . .
O6 O 0.7342(3) 0.1746(3) 1.2562(2) 0.0478(8) Uani 1 1 d . . . . .
O7 O 0.2482(3) 0.1594(3) 1.2706(2) 0.0383(7) Uani 1 1 d . . . . .
O8 O 0.1624(3) 0.3213(3) 1.1345(3) 0.0440(8) Uani 1 1 d . . . . .
O9 O 1.0156(4) 0.1177(3) 0.5348(3) 0.0517(7) Uani 1 1 d . U . . .
O10 O 1.0838(5) 0.0291(4) 0.1693(4) 0.0847(11) Uani 1 1 d . U . . .
S1 S 1.0664(3) 0.22003(17) 0.5416(2) 0.1017(6) Uani 1 1 d . U . . .
C19' C 1.250(2) 0.1399(18) 0.5366(19) 0.0955(19) Uani 0.401 1 d . U . A 2
H19D H 1.2522 0.0666 0.6103 0.143 Uiso 0.401 1 calc GR . . A 2
H19E H 1.3015 0.2033 0.5268 0.143 Uiso 0.401 1 calc GR . . A 2
H19F H 1.2930 0.1071 0.4698 0.143 Uiso 0.401 1 calc GR . . A 2
C20' C 1.095(2) 0.3435(14) 0.4470(17) 0.094(2) Uani 0.401 1 d . U . A 2
H20D H 1.1814 0.3263 0.3856 0.141 Uiso 0.401 1 calc GR . . A 2
H20E H 1.1058 0.4022 0.4791 0.141 Uiso 0.401 1 calc GR . . A 2
H20F H 1.0159 0.3849 0.4128 0.141 Uiso 0.401 1 calc GR . . A 2
S2' S 1.2093(5) 0.0783(4) 0.0512(4) 0.0823(9) Uani 0.401 1 d . U . B 2
C21' C 1.184(2) 0.0638(18) -0.0689(16) 0.0825(16) Uani 0.401 1 d . U . B 2
H21D H 1.2735 0.0261 -0.1157 0.124 Uiso 0.401 1 calc GR . . B 2
H21E H 1.1476 0.1507 -0.1187 0.124 Uiso 0.401 1 calc GR . . B 2
H21F H 1.1157 0.0067 -0.0392 0.124 Uiso 0.401 1 calc GR . . B 2
C22' C 1.346(2) -0.0046(18) 0.0212(16) 0.0845(18) Uani 0.401 1 d . U . B 2
H22D H 1.3331 -0.0894 0.0292 0.127 Uiso 0.401 1 calc GR . . B 2
H22E H 1.3984 -0.0180 0.0747 0.127 Uiso 0.401 1 calc GR . . B 2
H22F H 1.3987 0.0378 -0.0604 0.127 Uiso 0.401 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Ba2 4.3815(4) 1_556 ?
Ba1 Ba2 4.3815(4) 2_766 ?
Ba1 C1 3.370(4) 1_556 ?
Ba1 C1 3.370(4) 2_766 ?
Ba1 O1 3.319(3) 1_556 ?
Ba1 O1 3.319(3) 2_766 ?
Ba1 O2 2.693(3) 2_766 ?
Ba1 O2 2.693(3) 1_556 ?
Ba1 O5 2.647(3) . ?
Ba1 O5 2.647(3) 2_767 ?
Ba1 O8 2.687(3) 1_655 ?
Ba1 O8 2.687(3) 2_667 ?
Ba2 Ba1 4.3815(4) 1_554 ?
Ba2 C14 3.301(4) 1_554 ?
Ba2 C18 3.304(4) 1_654 ?
Ba2 O1 2.679(3) . ?
Ba2 O4 2.813(3) 2_666 ?
Ba2 O5 3.133(3) 1_554 ?
Ba2 O6 2.742(3) 1_554 ?
Ba2 O7 2.852(3) 1_654 ?
Ba2 O8 2.971(3) 1_654 ?
Ba2 O9 2.905(3) 2_756 ?
Ba2 O9 2.844(3) . ?
Ba2 O10 2.690(4) . ?
C1 Ba1 3.370(4) 1_554 ?
C1 C2 1.505(5) . ?
C1 O1 1.248(5) . ?
C1 O2 1.252(5) . ?
C2 C3 1.391(5) . ?
C2 C6 1.386(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.485(5) . ?
C4 C7 1.381(5) . ?
C5 O3 1.308(5) . ?
C5 O4 1.205(5) . ?
C6 C8 1.393(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.438(5) . ?
C9 C10 1.174(6) . ?
C10 C11 1.440(5) . ?
C11 C12 1.391(5) . ?
C11 C13 1.395(5) . ?
C12 C15 1.394(5) . ?
C13 C17 1.391(5) . ?
C14 Ba2 3.301(4) 1_556 ?
C14 C15 1.514(5) . ?
C14 O5 1.252(4) . ?
C14 O6 1.246(4) . ?
C15 C16 1.387(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.500(5) . ?
C18 Ba2 3.304(4) 1_456 ?
C18 O7 1.266(4) . ?
C18 O8 1.240(4) . ?
C19 S1 1.746(13) . ?
C20 S1 1.623(13) . ?
S2 C21 1.849(13) . ?
S2 C22 1.683(14) . ?
S2 O10 1.466(4) . ?
O1 Ba1 3.319(3) 1_554 ?
O2 Ba1 2.693(3) 1_554 ?
O4 Ba2 2.813(3) 2_666 ?
O5 Ba2 3.133(3) 1_556 ?
O6 Ba2 2.742(3) 1_556 ?
O7 Ba2 2.852(3) 1_456 ?
O8 Ba1 2.687(3) 1_455 ?
O8 Ba2 2.971(3) 1_456 ?
O9 Ba2 2.905(3) 2_756 ?
O9 S1 1.477(3) . ?
O10 S2' 1.615(6) . ?
S1 C19' 1.83(2) . ?
S1 C20' 1.462(16) . ?
S2' C21' 1.764(19) . ?
S2' C22' 1.452(18) . ?

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
Ba2 Ba1 Ba2 180.0 2_766 1_556 ?
C1 Ba1 Ba2 58.32(7) 2_766 2_766 ?
C1 Ba1 Ba2 121.68(7) 2_766 1_556 ?
C1 Ba1 Ba2 58.32(7) 1_556 1_556 ?
C1 Ba1 Ba2 121.68(7) 1_556 2_766 ?
C1 Ba1 C1 180.0 1_556 2_766 ?
O1 Ba1 Ba2 37.62(5) 2_766 2_766 ?
O1 Ba1 Ba2 142.38(5) 1_556 2_766 ?
O1 Ba1 Ba2 142.38(5) 2_766 1_556 ?
O1 Ba1 Ba2 37.62(5) 1_556 1_556 ?
O1 Ba1 C1 158.52(8) 2_766 1_556 ?
O1 Ba1 C1 21.48(8) 1_556 1_556 ?
O1 Ba1 C1 158.52(8) 1_556 2_766 ?
O1 Ba1 C1 21.48(8) 2_766 2_766 ?
O1 Ba1 O1 180.0 1_556 2_766 ?
O2 Ba1 Ba2 77.93(7) 1_556 1_556 ?
O2 Ba1 Ba2 102.07(7) 2_766 1_556 ?
O2 Ba1 Ba2 77.93(7) 2_766 2_766 ?
O2 Ba1 Ba2 102.07(7) 1_556 2_766 ?
O2 Ba1 C1 20.13(10) 1_556 1_556 ?
O2 Ba1 C1 159.87(10) 1_556 2_766 ?
O2 Ba1 C1 20.13(10) 2_766 2_766 ?
O2 Ba1 C1 159.87(10) 2_766 1_556 ?
O2 Ba1 O1 138.38(9) 2_766 1_556 ?
O2 Ba1 O1 41.62(9) 2_766 2_766 ?
O2 Ba1 O1 138.38(9) 1_556 2_766 ?
O2 Ba1 O1 41.62(9) 1_556 1_556 ?
O2 Ba1 O2 180.0 2_766 1_556 ?
O5 Ba1 Ba2 134.96(6) 2_767 1_556 ?
O5 Ba1 Ba2 45.04(6) . 1_556 ?
O5 Ba1 Ba2 134.96(6) . 2_766 ?
O5 Ba1 Ba2 45.04(6) 2_767 2_766 ?
O5 Ba1 C1 76.31(10) 2_767 2_766 ?
O5 Ba1 C1 103.69(10) 2_767 1_556 ?
O5 Ba1 C1 103.68(10) . 2_766 ?
O5 Ba1 C1 76.32(10) . 1_556 ?
O5 Ba1 O1 66.02(9) 2_767 2_766 ?
O5 Ba1 O1 113.98(9) . 2_766 ?
O5 Ba1 O1 66.02(9) . 1_556 ?
O5 Ba1 O1 113.98(9) 2_767 1_556 ?
O5 Ba1 O2 93.00(11) . 2_766 ?
O5 Ba1 O2 87.00(11) 2_767 2_766 ?
O5 Ba1 O2 93.00(11) 2_767 1_556 ?
O5 Ba1 O2 87.00(11) . 1_556 ?
O5 Ba1 O5 180.0 2_767 . ?
O5 Ba1 O8 98.99(9) 2_767 1_655 ?
O5 Ba1 O8 81.01(9) 2_767 2_667 ?
O5 Ba1 O8 81.01(9) . 1_655 ?
O5 Ba1 O8 98.99(9) . 2_667 ?
O8 Ba1 Ba2 41.66(6) 1_655 1_556 ?
O8 Ba1 Ba2 41.66(6) 2_667 2_766 ?
O8 Ba1 Ba2 138.34(6) 1_655 2_766 ?
O8 Ba1 Ba2 138.34(6) 2_667 1_556 ?
O8 Ba1 C1 81.12(10) 1_655 1_556 ?
O8 Ba1 C1 98.88(10) 1_655 2_766 ?
O8 Ba1 C1 98.88(10) 2_667 1_556 ?
O8 Ba1 C1 81.12(10) 2_667 2_766 ?
O8 Ba1 O1 61.76(8) 1_655 1_556 ?
O8 Ba1 O1 61.76(8) 2_667 2_766 ?
O8 Ba1 O1 118.24(8) 2_667 1_556 ?
O8 Ba1 O1 118.24(8) 1_655 2_766 ?
O8 Ba1 O2 99.63(10) 2_667 2_766 ?
O8 Ba1 O2 80.37(10) 2_667 1_556 ?
O8 Ba1 O2 99.63(10) 1_655 1_556 ?
O8 Ba1 O2 80.37(10) 1_655 2_766 ?
O8 Ba1 O8 180.00(11) 2_667 1_655 ?
C14 Ba2 Ba1 57.68(7) 1_554 1_554 ?
C14 Ba2 C18 111.21(9) 1_554 1_654 ?
C18 Ba2 Ba1 58.93(6) 1_654 1_554 ?
O1 Ba2 Ba1 49.14(7) . 1_554 ?
O1 Ba2 C14 76.46(10) . 1_554 ?
O1 Ba2 C18 81.98(10) . 1_654 ?
O1 Ba2 O4 86.94(10) . 2_666 ?
O1 Ba2 O5 68.66(10) . 1_554 ?
O1 Ba2 O6 86.17(11) . 1_554 ?
O1 Ba2 O7 96.37(10) . 1_654 ?
O1 Ba2 O8 67.05(10) . 1_654 ?
O1 Ba2 O9 154.53(10) . 2_756 ?
O1 Ba2 O9 90.89(10) . . ?
O1 Ba2 O10 131.03(12) . . ?
O4 Ba2 Ba1 127.66(6) 2_666 1_554 ?
O4 Ba2 C14 89.31(9) 2_666 1_554 ?
O4 Ba2 C18 153.42(10) 2_666 1_654 ?
O4 Ba2 O5 109.11(8) 2_666 1_554 ?
O4 Ba2 O7 138.84(9) 2_666 1_654 ?
O4 Ba2 O8 153.01(9) 2_666 1_654 ?
O4 Ba2 O9 67.99(10) 2_666 . ?
O4 Ba2 O9 70.28(10) 2_666 2_756 ?
O5 Ba2 Ba1 36.73(5) 1_554 1_554 ?
O5 Ba2 C14 22.24(8) 1_554 1_554 ?
O5 Ba2 C18 89.24(8) 1_554 1_654 ?
O6 Ba2 Ba1 78.42(6) 1_554 1_554 ?
O6 Ba2 C14 21.33(8) 1_554 1_554 ?
O6 Ba2 C18 132.06(8) 1_554 1_654 ?
O6 Ba2 O4 70.65(9) 1_554 2_666 ?
O6 Ba2 O5 43.56(7) 1_554 1_554 ?
O6 Ba2 O7 150.40(9) 1_554 1_654 ?
O6 Ba2 O8 112.68(8) 1_554 1_654 ?
O6 Ba2 O9 138.63(10) 1_554 . ?
O6 Ba2 O9 96.42(9) 1_554 2_756 ?
O7 Ba2 Ba1 81.10(5) 1_654 1_554 ?
O7 Ba2 C14 131.43(8) 1_654 1_554 ?
O7 Ba2 C18 22.21(8) 1_654 1_654 ?
O7 Ba2 O5 110.25(7) 1_654 1_554 ?
O7 Ba2 O8 44.15(7) 1_654 1_654 ?
O7 Ba2 O9 93.72(9) 1_654 2_756 ?
O8 Ba2 Ba1 36.95(5) 1_654 1_554 ?
O8 Ba2 C14 91.35(8) 1_654 1_554 ?
O8 Ba2 C18 21.99(8) 1_654 1_654 ?
O8 Ba2 O5 69.12(7) 1_654 1_554 ?
O9 Ba2 Ba1 156.14(7) 2_756 1_554 ?
O9 Ba2 Ba1 128.07(6) . 1_554 ?
O9 Ba2 C14 154.76(10) . 1_554 ?
O9 Ba2 C14 113.30(9) 2_756 1_554 ?
O9 Ba2 C18 113.45(9) 2_756 1_654 ?
O9 Ba2 C18 88.02(9) . 1_654 ?
O9 Ba2 O5 159.55(9) . 1_554 ?
O9 Ba2 O5 128.77(8) 2_756 1_554 ?
O9 Ba2 O7 70.94(9) . 1_654 ?
O9 Ba2 O8 133.01(9) 2_756 1_654 ?
O9 Ba2 O8 103.86(9) . 1_654 ?
O9 Ba2 O9 70.46(10) . 2_756 ?
O10 Ba2 Ba1 82.08(10) . 1_554 ?
O10 Ba2 C14 73.06(13) . 1_554 ?
O10 Ba2 C18 74.68(13) . 1_654 ?
O10 Ba2 O4 129.34(13) . 2_666 ?
O10 Ba2 O5 68.61(12) . 1_554 ?
O10 Ba2 O6 79.03(13) . 1_554 ?
O10 Ba2 O7 77.17(13) . 1_654 ?
O10 Ba2 O8 76.26(12) . 1_654 ?
O10 Ba2 O9 129.73(13) . . ?
O10 Ba2 O9 74.06(12) . 2_756 ?
C2 C1 Ba1 164.6(3) . 1_554 ?
O1 C1 Ba1 77.0(2) . 1_554 ?
O1 C1 C2 118.4(4) . . ?
O1 C1 O2 124.7(4) . . ?
O2 C1 Ba1 47.8(2) . 1_554 ?
O2 C1 C2 116.9(4) . . ?
C3 C2 C1 120.3(3) . . ?
C6 C2 C1 120.6(3) . . ?
C6 C2 C3 119.1(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 121.9(3) . . ?
C7 C4 C3 120.3(3) . . ?
C7 C4 C5 117.8(3) . . ?
O3 C5 C4 113.5(3) . . ?
O4 C5 C4 123.0(4) . . ?
O4 C5 O3 123.4(4) . . ?
C2 C6 C8 120.9(3) . . ?
C4 C7 C8 120.0(3) . . ?
C6 C8 C9 121.7(4) . . ?
C7 C8 C6 119.4(3) . . ?
C7 C8 C9 118.9(4) . . ?
C10 C9 C8 173.9(5) . . ?
C9 C10 C11 171.4(5) . . ?
C12 C11 C10 122.6(4) . . ?
C12 C11 C13 119.6(3) . . ?
C13 C11 C10 117.8(3) . . ?
C11 C12 C15 120.5(3) . . ?
C17 C13 C11 120.2(3) . . ?
C15 C14 Ba2 170.3(2) . 1_556 ?
O5 C14 Ba2 71.3(2) . 1_556 ?
O5 C14 C15 118.2(3) . . ?
O6 C14 Ba2 53.16(18) . 1_556 ?
O6 C14 C15 117.4(3) . . ?
O6 C14 O5 124.4(3) . . ?
C12 C15 C14 120.3(3) . . ?
C16 C15 C12 119.3(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 120.9(3) . . ?
C13 C17 C16 119.5(3) . . ?
C13 C17 C18 118.5(3) . . ?
C16 C17 C18 122.0(3) . . ?
C17 C18 Ba2 175.0(3) . 1_456 ?
O7 C18 Ba2 58.40(18) . 1_456 ?
O7 C18 C17 119.0(3) . . ?
O8 C18 Ba2 63.7(2) . 1_456 ?
O8 C18 C17 119.1(3) . . ?
O8 C18 O7 121.9(3) . . ?
C22 S2 C21 112.7(6) . . ?
O10 S2 C21 98.4(4) . . ?
O10 S2 C22 105.9(5) . . ?
Ba2 O1 Ba1 93.24(9) . 1_554 ?
C1 O1 Ba1 81.5(2) . 1_554 ?
C1 O1 Ba2 160.8(3) . . ?
C1 O2 Ba1 112.1(3) . 1_554 ?
C5 O4 Ba2 161.6(3) . 2_666 ?
Ba1 O5 Ba2 98.24(8) . 1_556 ?
C14 O5 Ba1 156.0(3) . . ?
C14 O5 Ba2 86.5(2) . 1_556 ?
C14 O6 Ba2 105.5(2) . 1_556 ?
C18 O7 Ba2 99.4(2) . 1_456 ?
Ba1 O8 Ba2 101.39(8) 1_455 1_456 ?
C18 O8 Ba1 164.2(3) . 1_455 ?
C18 O8 Ba2 94.3(2) . 1_456 ?
Ba2 O9 Ba2 109.54(10) . 2_756 ?
S1 O9 Ba2 119.29(18) . . ?
S1 O9 Ba2 128.44(17) . 2_756 ?
S2 O10 Ba2 173.4(3) . . ?
S2' O10 Ba2 121.9(3) . . ?
C20 S1 C19 84.3(7) . . ?
O9 S1 C19 108.5(4) . . ?
O9 S1 C20 119.9(5) . . ?
O9 S1 C19' 100.6(5) . . ?
C20' S1 O9 125.8(6) . . ?
C20' S1 C19' 97.4(10) . . ?
O10 S2' C21' 109.4(7) . . ?
C22' S2' O10 123.1(8) . . ?
C22' S2' C21' 85.3(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1834740'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Ca N2 O10'
_chemical_formula_sum            'C24 H22 Ca N2 O10'
_chemical_formula_weight         538.51

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'
Ca Ca 0.2262 0.3064 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.4325(13)
_cell_length_b                   23.171(2)
_cell_length_c                   9.7852(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.152(3)
_cell_angle_gamma                90
_cell_volume                     2534.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7534
_cell_measurement_theta_min      2.7615
_cell_measurement_theta_max      27.0680

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23547
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.761
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2914
_reflns_number_gt                2097
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0568P)²+4.1113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2914
_refine_ls_number_parameters     201
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.108
_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
Ca1 Ca 0.0000 0.14617(3) 0.7500 0.0292(2) Uani 1 2 d S T P A .
O1 O 0.19576(16) 0.14592(8) 0.7190(2) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.27692(18) 0.23381(8) 0.7324(2) 0.0482(6) Uani 1 1 d . . . . .
O3 O 0.65558(19) 0.20880(8) 0.3568(2) 0.0517(6) Uani 1 1 d . . . . .
H3 H 0.6875 0.2362 0.3217 0.062 Uiso 1 1 calc R U . . .
O4 O 0.54181(17) 0.27930(7) 0.4114(2) 0.0417(5) Uani 1 1 d . . . . .
O5 O -0.0605(2) 0.08515(10) 0.5580(2) 0.0593(6) Uani 1 1 d . . . . .
N1 N -0.1465(3) 0.07766(16) 0.3289(3) 0.0751(9) Uani 1 1 d D U . . .
C3 C 0.4275(2) 0.20192(9) 0.5599(3) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.4128 0.2419 0.5698 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3866(2) 0.10330(9) 0.6061(3) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.3433 0.0756 0.6473 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5116(2) 0.18439(9) 0.4850(3) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.3647(2) 0.16164(10) 0.6200(2) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.2709(2) 0.18106(11) 0.6969(3) 0.0309(6) Uani 1 1 d . . . . .
C6 C 0.5344(2) 0.12608(10) 0.4725(3) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.5932 0.1141 0.4230 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4922(2) 0.02452(10) 0.5118(3) 0.0338(6) Uani 1 1 d . . . . .
C7 C 0.4715(2) 0.08487(9) 0.5323(3) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.5735(2) 0.22843(10) 0.4138(3) 0.0330(6) Uani 1 1 d . . . . .
C10 C -0.1012(4) 0.10802(19) 0.4404(5) 0.0661(15) Uani 0.799(6) 1 d . . P A 1
H10 H -0.0988 0.1489 0.4325 0.079 Uiso 0.799(6) 1 calc R U P A 1
C12 C -0.1909(7) 0.1101(3) 0.1977(6) 0.113(2) Uani 0.799(6) 1 d D U P A 1
H12A H -0.1680 0.1507 0.2118 0.170 Uiso 0.799(6) 1 calc R U P A 1
H12B H -0.2782 0.1070 0.1716 0.170 Uiso 0.799(6) 1 calc R U P A 1
H12C H -0.1557 0.0939 0.1230 0.170 Uiso 0.799(6) 1 calc R U P A 1
C11 C -0.1666(9) 0.0200(3) 0.3308(9) 0.143(3) Uani 0.799(6) 1 d D U P A 1
H11A H -0.0900 -0.0006 0.3488 0.214 Uiso 0.799(6) 1 calc R U P A 1
H11B H -0.2147 0.0079 0.2403 0.214 Uiso 0.799(6) 1 calc R U P A 1
H11C H -0.2097 0.0109 0.4048 0.214 Uiso 0.799(6) 1 calc R U P A 1
C10A C -0.0917(17) 0.0455(7) 0.463(2) 0.064(6) Uani 0.201(6) 1 d . . P A 2
H10A H -0.0822 0.0050 0.4743 0.077 Uiso 0.201(6) 1 calc R U P A 2
C12A C -0.128(2) 0.1339(7) 0.294(3) 0.110(6) Uani 0.201(6) 1 d D U P A 2
H12D H -0.1057 0.1349 0.2027 0.165 Uiso 0.201(6) 1 calc R U P A 2
H12E H -0.0632 0.1506 0.3648 0.165 Uiso 0.201(6) 1 calc R U P A 2
H12F H -0.2013 0.1562 0.2900 0.165 Uiso 0.201(6) 1 calc R U P A 2
C11A C -0.178(3) 0.0294(11) 0.229(3) 0.116(6) Uani 0.201(6) 1 d D U P A 2
H11D H -0.1863 0.0440 0.1330 0.174 Uiso 0.201(6) 1 calc R U P A 2
H11E H -0.2534 0.0120 0.2395 0.174 Uiso 0.201(6) 1 calc R U P A 2
H11F H -0.1143 0.0002 0.2469 0.174 Uiso 0.201(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3209(17) . ?
Ca1 O1 2.3210(17) 2_556 ?
Ca1 O4 2.3212(18) 8_456 ?
Ca1 O4 2.3212(18) 7_556 ?
Ca1 O5 2.337(2) 2_556 ?
Ca1 O5 2.337(2) . ?
O1 C1 1.236(3) . ?
O2 C1 1.269(3) . ?
O3 C5 1.272(3) . ?
O4 C5 1.232(3) . ?
O4 Ca1 2.3211(18) 7_556 ?
O5 C10 1.263(5) . ?
O5 C10A 1.304(16) . ?
N1 C10 1.310(5) . ?
N1 C11 1.357(7) . ?
N1 C12A 1.375(15) . ?
N1 C11A 1.482(15) . ?
N1 C12 1.482(6) . ?
N1 C10A 1.521(19) . ?
C3 C2 1.382(3) . ?
C3 C4 1.387(3) . ?
C9 C2 1.387(3) . ?
C9 C7 1.393(3) . ?
C4 C6 1.386(3) . ?
C4 C5 1.495(3) . ?
C2 C1 1.502(3) . ?
C6 C7 1.396(3) . ?
C8 C8 1.181(5) 5_656 ?
C8 C7 1.439(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 179.72(10) . 2_556 ?
O1 Ca1 O4 91.41(7) . 8_456 ?
O1 Ca1 O4 88.80(7) 2_556 8_456 ?
O1 Ca1 O4 88.80(7) . 7_556 ?
O1 Ca1 O4 91.41(7) 2_556 7_556 ?
O4 Ca1 O4 83.85(10) 8_456 7_556 ?
O1 Ca1 O5 88.46(8) . 2_556 ?
O1 Ca1 O5 91.37(8) 2_556 2_556 ?
O4 Ca1 O5 85.37(8) 8_456 2_556 ?
O4 Ca1 O5 168.81(8) 7_556 2_556 ?
O1 Ca1 O5 91.37(8) . . ?
O1 Ca1 O5 88.46(8) 2_556 . ?
O4 Ca1 O5 168.81(8) 8_456 . ?
O4 Ca1 O5 85.37(8) 7_556 . ?
O5 Ca1 O5 105.54(12) 2_556 . ?
C1 O1 Ca1 138.30(16) . . ?
C5 O4 Ca1 137.91(17) . 7_556 ?
C10 O5 Ca1 117.9(2) . . ?
C10A O5 Ca1 172.5(9) . . ?
C10 N1 C11 123.8(5) . . ?
C12A N1 C11A 125.4(17) . . ?
C10 N1 C12 116.9(4) . . ?
C11 N1 C12 118.9(5) . . ?
C12A N1 C10A 128.3(13) . . ?
C11A N1 C10A 101.5(14) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C9 C7 120.7(2) . . ?
C6 C4 C3 119.7(2) . . ?
C6 C4 C5 120.5(2) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C2 C9 119.7(2) . . ?
C3 C2 C1 120.0(2) . . ?
C9 C2 C1 120.3(2) . . ?
O1 C1 O2 125.9(2) . . ?
O1 C1 C2 119.1(2) . . ?
O2 C1 C2 115.0(2) . . ?
C4 C6 C7 120.5(2) . . ?
C8 C8 C7 176.8(4) 5_656 . ?
C9 C7 C6 118.9(2) . . ?
C9 C7 C8 121.5(2) . . ?
C6 C7 C8 119.5(2) . . ?
O4 C5 O3 125.1(2) . . ?
O4 C5 C4 119.7(2) . . ?
O3 C5 C4 115.2(2) . . ?
O5 C10 N1 122.6(4) . . ?
O5 C10A N1 105.8(11) . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_sr
_database_code_depnum_ccdc_archive 'CCDC 1834741'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 O18 S2 Sr3'
_chemical_formula_sum            'C40 H26 O18 S2 Sr3'
_chemical_formula_weight         1121.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   10.2325(4)
_cell_length_b                   10.4579(4)
_cell_length_c                   11.6650(4)
_cell_angle_alpha                106.737(2)
_cell_angle_beta                 108.856(2)
_cell_angle_gamma                104.541(2)
_cell_volume                     1046.50(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.273
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_T_max  0.5179
_exptl_absorpt_process_details   adabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3141
_reflns_number_total             3686
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+3.6417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-C19A = S1A-C20A = S1-C19 = S1-C20
 1.78 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(S1A)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(S1)=FVAR(1)
6.a Riding coordinates:
 O3(H3)
6.b Me refined with riding coordinates:
 C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.5000 1.5000 0.5000 0.01435(13) Uani 1 2 d S TU P A .
Sr2 Sr 1.36041(4) 1.09466(4) 0.43397(3) 0.01695(11) Uani 1 1 d . U . . .
O1 O 1.2829(3) 1.3184(3) 0.4895(3) 0.0312(7) Uani 1 1 d . U . . .
O2 O 1.1188(4) 1.1084(3) 0.4478(4) 0.0447(8) Uani 1 1 d . U . . .
O3 O 0.6227(3) 1.3308(3) 0.5494(3) 0.0259(6) Uani 1 1 d . U . . .
H3 H 0.6417 1.3567 0.6408 0.031 Uiso 1 1 d R . . . .
O4 O 0.6403(3) 1.1172(3) 0.5004(3) 0.0228(6) Uani 1 1 d . U . . .
O5 O 1.5593(5) 2.4110(4) 0.8705(3) 0.0560(11) Uani 1 1 d . U . . .
O6 O 1.4564(4) 2.2072(4) 0.6901(3) 0.0480(9) Uani 1 1 d . U . . .
O7 O 1.3997(4) 2.2167(3) 1.2841(3) 0.0420(8) Uani 1 1 d . U . . .
O8 O 1.4410(4) 2.4157(3) 1.2521(3) 0.0378(8) Uani 1 1 d . U . . .
O9 O 1.1891(5) 0.8937(4) 0.2124(4) 0.0640(10) Uani 1 1 d . U . . .
C1 C 1.1657(5) 1.2422(4) 0.4908(5) 0.0289(8) Uani 1 1 d . U . . .
C2 C 1.0834(4) 1.3208(4) 0.5500(4) 0.0218(7) Uani 1 1 d . U . . .
C3 C 0.9358(4) 1.2489(4) 0.5242(4) 0.0201(7) Uani 1 1 d . U . . .
H3A H 0.8888 1.1499 0.4739 0.024 Uiso 1 1 calc R . . . .
C4 C 0.8589(4) 1.3250(4) 0.5737(4) 0.0191(7) Uani 1 1 d . U . . .
C5 C 0.9314(4) 1.4722(4) 0.6525(4) 0.0221(8) Uani 1 1 d . U . . .
H5 H 0.8796 1.5234 0.6848 0.026 Uiso 1 1 calc R . . . .
C6 C 1.0809(5) 1.5437(4) 0.6835(4) 0.0237(8) Uani 1 1 d . U . . .
C7 C 1.1549(5) 1.4665(4) 0.6293(4) 0.0247(8) Uani 1 1 d . U . . .
H7 H 1.2536 1.5139 0.6467 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6967(4) 1.2530(4) 0.5398(4) 0.0182(7) Uani 1 1 d . U . . .
C9 C 1.1586(5) 1.6959(4) 0.7643(4) 0.0277(9) Uani 1 1 d . U . . .
C10 C 1.2301(5) 1.8213(4) 0.8268(4) 0.0275(9) Uani 1 1 d . U . . .
C11 C 1.3124(5) 1.9744(4) 0.8931(4) 0.0253(8) Uani 1 1 d . U . . .
C12 C 1.3705(5) 2.0472(4) 0.8267(4) 0.0271(8) Uani 1 1 d . U . . .
H12 H 1.3599 1.9959 0.7424 0.033 Uiso 1 1 calc R . . . .
C13 C 1.4440(5) 2.1959(4) 0.8861(4) 0.0270(8) Uani 1 1 d . U . . .
C14 C 1.4619(5) 2.2732(4) 1.0127(4) 0.0265(8) Uani 1 1 d . U . . .
H14 H 1.5121 2.3729 1.0526 0.032 Uiso 1 1 calc R . . . .
C15 C 1.4047(5) 2.2014(4) 1.0798(4) 0.0244(8) Uani 1 1 d . U . . .
C16 C 1.3325(5) 2.0527(4) 1.0208(4) 0.0257(8) Uani 1 1 d . U . . .
H16 H 1.2970 2.0044 1.0668 0.031 Uiso 1 1 calc R . . . .
C17 C 1.4873(6) 2.2700(5) 0.8052(4) 0.0348(9) Uani 1 1 d . U . . .
C18 C 1.4164(5) 2.2836(4) 1.2146(4) 0.0274(8) Uani 1 1 d . U . . .
C19 C 1.009(2) 0.6754(18) 0.013(2) 0.094(3) Uani 0.384(5) 1 d D U . A 1
H19A H 1.0467 0.6857 -0.0510 0.141 Uiso 0.384(5) 1 calc GR . . A 1
H19B H 0.9064 0.6099 -0.0328 0.141 Uiso 0.384(5) 1 calc GR . . A 1
H19C H 1.0666 0.6382 0.0673 0.141 Uiso 0.384(5) 1 calc GR . . A 1
C19A C 0.9651(14) 0.7539(17) -0.0269(11) 0.101(3) Uani 0.616(5) 1 d D U . A 2
H19D H 0.8763 0.6676 -0.0754 0.151 Uiso 0.616(5) 1 calc R . . A 2
H19E H 0.9387 0.8364 -0.0235 0.151 Uiso 0.616(5) 1 calc R . . A 2
H19F H 1.0304 0.7503 -0.0701 0.151 Uiso 0.616(5) 1 calc R . . A 2
C20 C 0.905(2) 0.746(2) 0.162(2) 0.070(3) Uani 0.384(5) 1 d D U . A 1
H20A H 0.8025 0.7273 0.1091 0.105 Uiso 0.384(5) 1 calc R . . A 1
H20B H 0.9206 0.6576 0.1447 0.105 Uiso 0.384(5) 1 calc R . . A 1
H20C H 0.9262 0.7904 0.2543 0.105 Uiso 0.384(5) 1 calc R . . A 1
C20A C 0.9204(13) 0.8066(13) 0.1898(13) 0.072(3) Uani 0.616(5) 1 d D U . A 2
H20D H 0.8268 0.7257 0.1404 0.107 Uiso 0.616(5) 1 calc R . . A 2
H20E H 0.9550 0.8249 0.2821 0.107 Uiso 0.616(5) 1 calc R . . A 2
H20F H 0.9075 0.8902 0.1774 0.107 Uiso 0.616(5) 1 calc R . . A 2
S1 S 1.0236(6) 0.8648(6) 0.1238(5) 0.0749(13) Uani 0.384(5) 1 d D U . A 1
S1A S 1.0552(4) 0.7675(4) 0.1330(4) 0.1032(13) Uani 0.616(5) 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 Sr2 3.8692(4) . ?
Sr1 Sr2 3.8692(4) 2_886 ?
Sr1 O1 2.476(3) 2_886 ?
Sr1 O1 2.476(3) . ?
Sr1 O3 2.504(3) 2_786 ?
Sr1 O3 2.504(3) 1_655 ?
Sr1 O7 2.946(3) 2_897 ?
Sr1 O7 2.946(3) 1_544 ?
Sr1 O8 2.577(3) 2_897 ?
Sr1 O8 2.577(3) 1_544 ?
Sr1 C18 3.128(4) 2_897 ?
Sr1 C18 3.128(4) 1_544 ?
Sr2 O1 2.629(3) . ?
Sr2 O2 2.565(3) . ?
Sr2 O3 2.745(3) 1_655 ?
Sr2 O4 2.642(3) 1_655 ?
Sr2 O4 2.543(3) 2_776 ?
Sr2 O6 2.603(3) 1_545 ?
Sr2 O7 2.516(3) 1_544 ?
Sr2 O9 2.503(4) . ?
Sr2 C1 2.932(4) . ?
Sr2 C8 3.053(4) 1_655 ?
Sr2 S1 3.677(4) . ?
O1 C1 1.270(5) . ?
O2 C1 1.242(5) . ?
O3 Sr1 2.504(3) 1_455 ?
O3 Sr2 2.745(3) 1_455 ?
O3 H3 0.9600 . ?
O3 C8 1.249(4) . ?
O4 Sr2 2.543(3) 2_776 ?
O4 Sr2 2.642(3) 1_455 ?
O4 C8 1.266(4) . ?
O5 C17 1.320(6) . ?
O6 Sr2 2.603(3) 1_565 ?
O6 C17 1.203(5) . ?
O7 Sr1 2.946(3) 1_566 ?
O7 Sr2 2.516(3) 1_566 ?
O7 C18 1.238(5) . ?
O8 Sr1 2.577(3) 1_566 ?
O8 C18 1.252(5) . ?
O9 S1 1.568(7) . ?
O9 S1A 1.430(5) . ?
C1 C2 1.503(6) . ?
C2 C3 1.393(5) . ?
C2 C7 1.380(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.389(5) . ?
C4 C5 1.391(5) . ?
C4 C8 1.501(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(6) . ?
C6 C7 1.395(6) . ?
C6 C9 1.439(6) . ?
C7 H7 0.9300 . ?
C8 Sr2 3.053(4) 1_455 ?
C9 C10 1.187(6) . ?
C10 C11 1.435(6) . ?
C11 C12 1.394(6) . ?
C11 C16 1.395(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(6) . ?
C13 C14 1.390(6) . ?
C13 C17 1.486(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(6) . ?
C15 C16 1.384(6) . ?
C15 C18 1.507(5) . ?
C16 H16 0.9300 . ?
C18 Sr1 3.128(4) 1_566 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 S1 1.968(15) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A S1A 1.738(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 S1 1.771(15) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C20A S1A 1.796(12) . ?

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
Sr2 Sr1 Sr2 179.999(11) 2_886 . ?
O1 Sr1 Sr2 137.78(6) 2_886 . ?
O1 Sr1 Sr2 42.22(6) . . ?
O1 Sr1 Sr2 137.78(6) . 2_886 ?
O1 Sr1 Sr2 42.22(6) 2_886 2_886 ?
O1 Sr1 O1 180.00(13) 2_886 . ?
O1 Sr1 O3 82.31(9) . 1_655 ?
O1 Sr1 O3 97.69(9) . 2_786 ?
O1 Sr1 O3 82.31(9) 2_886 2_786 ?
O1 Sr1 O3 97.69(9) 2_886 1_655 ?
O1 Sr1 O7 112.09(10) 2_886 1_544 ?
O1 Sr1 O7 67.91(10) 2_886 2_897 ?
O1 Sr1 O7 112.09(10) . 2_897 ?
O1 Sr1 O7 67.91(10) . 1_544 ?
O1 Sr1 O8 100.14(10) 2_886 2_897 ?
O1 Sr1 O8 79.86(10) 2_886 1_544 ?
O1 Sr1 O8 79.86(10) . 2_897 ?
O1 Sr1 O8 100.14(10) . 1_544 ?
O1 Sr1 C18 94.52(11) 2_886 1_544 ?
O1 Sr1 C18 85.48(11) . 1_544 ?
O1 Sr1 C18 94.52(11) . 2_897 ?
O1 Sr1 C18 85.48(11) 2_886 2_897 ?
O3 Sr1 Sr2 44.98(6) 1_655 . ?
O3 Sr1 Sr2 135.02(6) 1_655 2_886 ?
O3 Sr1 Sr2 44.98(6) 2_786 2_886 ?
O3 Sr1 Sr2 135.02(6) 2_786 . ?
O3 Sr1 O3 180.0 2_786 1_655 ?
O3 Sr1 O7 117.45(10) 1_655 2_897 ?
O3 Sr1 O7 62.55(10) 2_786 2_897 ?
O3 Sr1 O7 62.55(10) 1_655 1_544 ?
O3 Sr1 O7 117.45(10) 2_786 1_544 ?
O3 Sr1 O8 82.02(10) 1_655 2_897 ?
O3 Sr1 O8 97.98(10) 1_655 1_544 ?
O3 Sr1 O8 97.98(10) 2_786 2_897 ?
O3 Sr1 O8 82.02(10) 2_786 1_544 ?
O3 Sr1 C18 78.71(11) 2_786 2_897 ?
O3 Sr1 C18 101.29(11) 1_655 2_897 ?
O3 Sr1 C18 101.29(11) 2_786 1_544 ?
O3 Sr1 C18 78.71(11) 1_655 1_544 ?
O7 Sr1 Sr2 139.43(6) 2_897 . ?
O7 Sr1 Sr2 139.43(6) 1_544 2_886 ?
O7 Sr1 Sr2 40.57(6) 2_897 2_886 ?
O7 Sr1 Sr2 40.57(6) 1_544 . ?
O7 Sr1 O7 180.00(10) 2_897 1_544 ?
O7 Sr1 C18 23.27(9) 2_897 2_897 ?
O7 Sr1 C18 156.73(9) 1_544 2_897 ?
O7 Sr1 C18 23.27(9) 1_544 1_544 ?
O7 Sr1 C18 156.73(9) 2_897 1_544 ?
O8 Sr1 Sr2 86.23(7) 2_897 2_886 ?
O8 Sr1 Sr2 86.23(7) 1_544 . ?
O8 Sr1 Sr2 93.77(7) 2_897 . ?
O8 Sr1 Sr2 93.77(7) 1_544 2_886 ?
O8 Sr1 O7 45.91(9) 2_897 2_897 ?
O8 Sr1 O7 134.09(9) 1_544 2_897 ?
O8 Sr1 O7 45.91(9) 1_544 1_544 ?
O8 Sr1 O7 134.09(9) 2_897 1_544 ?
O8 Sr1 O8 180.0 2_897 1_544 ?
O8 Sr1 C18 22.85(10) 1_544 1_544 ?
O8 Sr1 C18 157.15(10) 2_897 1_544 ?
O8 Sr1 C18 157.15(10) 1_544 2_897 ?
O8 Sr1 C18 22.85(10) 2_897 2_897 ?
C18 Sr1 Sr2 116.17(7) 2_897 . ?
C18 Sr1 Sr2 63.83(7) 1_544 . ?
C18 Sr1 Sr2 116.18(7) 1_544 2_886 ?
C18 Sr1 Sr2 63.82(7) 2_897 2_886 ?
C18 Sr1 C18 180.0 2_897 1_544 ?
O1 Sr2 Sr1 39.25(6) . . ?
O1 Sr2 O3 75.12(8) . 1_655 ?
O1 Sr2 O4 123.37(8) . 1_655 ?
O1 Sr2 C1 25.66(10) . . ?
O1 Sr2 C8 99.25(9) . 1_655 ?
O1 Sr2 S1 95.99(13) . . ?
O2 Sr2 Sr1 89.46(7) . . ?
O2 Sr2 O1 50.34(9) . . ?
O2 Sr2 O3 123.24(9) . 1_655 ?
O2 Sr2 O4 162.17(11) . 1_655 ?
O2 Sr2 O6 80.72(13) . 1_545 ?
O2 Sr2 C1 25.00(10) . . ?
O2 Sr2 C8 145.91(10) . 1_655 ?
O2 Sr2 S1 66.43(13) . . ?
O3 Sr2 Sr1 40.16(6) 1_655 . ?
O3 Sr2 C1 98.74(10) 1_655 . ?
O3 Sr2 C8 24.14(9) 1_655 1_655 ?
O3 Sr2 S1 143.91(10) 1_655 . ?
O4 Sr2 Sr1 87.28(5) 1_655 . ?
O4 Sr2 Sr1 153.48(6) 2_776 . ?
O4 Sr2 O1 138.70(9) 2_776 . ?
O4 Sr2 O2 97.64(10) 2_776 . ?
O4 Sr2 O3 48.40(8) 1_655 1_655 ?
O4 Sr2 O3 118.31(9) 2_776 1_655 ?
O4 Sr2 O4 78.16(9) 2_776 1_655 ?
O4 Sr2 O6 75.71(10) 2_776 1_545 ?
O4 Sr2 C1 144.72(10) 1_655 . ?
O4 Sr2 C1 117.33(10) 2_776 . ?
O4 Sr2 C8 99.33(9) 2_776 1_655 ?
O4 Sr2 C8 24.34(9) 1_655 1_655 ?
O4 Sr2 S1 91.69(11) 2_776 . ?
O4 Sr2 S1 130.53(12) 1_655 . ?
O6 Sr2 Sr1 80.32(8) 1_545 . ?
O6 Sr2 O1 73.93(11) 1_545 . ?
O6 Sr2 O3 68.99(10) 1_545 1_655 ?
O6 Sr2 O4 81.45(11) 1_545 1_655 ?
O6 Sr2 C1 73.17(13) 1_545 . ?
O6 Sr2 C8 75.18(11) 1_545 1_655 ?
O6 Sr2 S1 143.00(12) 1_545 . ?
O7 Sr2 Sr1 49.58(7) 1_544 . ?
O7 Sr2 O1 72.75(10) 1_544 . ?
O7 Sr2 O2 105.46(12) 1_544 . ?
O7 Sr2 O3 65.55(10) 1_544 1_655 ?
O7 Sr2 O4 85.61(11) 1_544 1_655 ?
O7 Sr2 O4 148.32(10) 1_544 2_776 ?
O7 Sr2 O6 128.76(11) 1_544 1_545 ?
O7 Sr2 C1 91.45(12) 1_544 . ?
O7 Sr2 C8 73.09(11) 1_544 1_655 ?
O7 Sr2 S1 78.39(11) 1_544 . ?
O9 Sr2 Sr1 124.85(11) . . ?
O9 Sr2 O1 114.72(13) . . ?
O9 Sr2 O2 84.61(13) . . ?
O9 Sr2 O3 139.37(11) . 1_655 ?
O9 Sr2 O4 111.53(12) . 1_655 ?
O9 Sr2 O4 81.40(13) . 2_776 ?
O9 Sr2 O6 150.76(13) . 1_545 ?
O9 Sr2 O7 79.54(13) . 1_544 ?
O9 Sr2 C1 102.40(14) . . ?
O9 Sr2 C8 127.05(12) . 1_655 ?
O9 Sr2 S1 19.73(15) . . ?
C1 Sr2 Sr1 64.90(8) . . ?
C1 Sr2 C8 122.36(11) . 1_655 ?
C1 Sr2 S1 82.73(14) . . ?
C8 Sr2 Sr1 63.18(7) 1_655 . ?
C8 Sr2 S1 141.76(11) 1_655 . ?
S1 Sr2 Sr1 114.46(9) . . ?
Sr1 O1 Sr2 98.53(9) . . ?
C1 O1 Sr1 170.8(3) . . ?
C1 O1 Sr2 90.6(2) . . ?
C1 O2 Sr2 94.3(2) . . ?
Sr1 O3 Sr2 94.86(9) 1_455 1_455 ?
Sr1 O3 H3 99.8 1_455 . ?
Sr2 O3 H3 99.9 1_455 . ?
C8 O3 Sr1 158.0(3) . 1_455 ?
C8 O3 Sr2 91.9(2) . 1_455 ?
C8 O3 H3 99.6 . . ?
Sr2 O4 Sr2 101.84(9) 2_776 1_455 ?
C8 O4 Sr2 96.3(2) . 1_455 ?
C8 O4 Sr2 145.0(3) . 2_776 ?
C17 O6 Sr2 170.4(4) . 1_565 ?
Sr2 O7 Sr1 89.85(9) 1_566 1_566 ?
C18 O7 Sr1 86.7(2) . 1_566 ?
C18 O7 Sr2 175.8(3) . 1_566 ?
C18 O8 Sr1 104.1(2) . 1_566 ?
S1 O9 Sr2 127.7(3) . . ?
S1A O9 Sr2 148.5(3) . . ?
O1 C1 Sr2 63.7(2) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 Sr2 60.7(2) . . ?
O2 C1 O1 123.2(4) . . ?
O2 C1 C2 119.6(4) . . ?
C2 C1 Sr2 167.5(3) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 119.2(4) . . ?
C7 C2 C3 119.9(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 C8 121.4(3) . . ?
C5 C4 C8 118.9(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 C9 121.9(4) . . ?
C7 C6 C9 119.2(4) . . ?
C2 C7 C6 120.8(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 Sr2 64.0(2) . 1_455 ?
O3 C8 O4 123.0(3) . . ?
O3 C8 C4 117.9(3) . . ?
O4 C8 Sr2 59.32(19) . 1_455 ?
O4 C8 C4 119.1(3) . . ?
C4 C8 Sr2 172.7(3) . 1_455 ?
C10 C9 C6 175.0(5) . . ?
C9 C10 C11 175.7(5) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 C16 119.2(4) . . ?
C16 C11 C10 121.8(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 C17 117.9(4) . . ?
C14 C13 C17 121.5(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C18 120.9(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 C18 119.4(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
O5 C17 C13 113.7(4) . . ?
O6 C17 O5 123.4(4) . . ?
O6 C17 C13 122.8(4) . . ?
O7 C18 Sr1 70.1(2) . 1_566 ?
O7 C18 O8 122.3(4) . . ?
O7 C18 C15 118.2(4) . . ?
O8 C18 Sr1 53.0(2) . 1_566 ?
O8 C18 C15 119.6(4) . . ?
C15 C18 Sr1 168.3(3) . 1_566 ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
S1A C19A H19D 109.5 . . ?
S1A C19A H19E 109.5 . . ?
S1A C19A H19F 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
S1A C20A H20D 109.5 . . ?
S1A C20A H20E 109.5 . . ?
S1A C20A H20F 109.5 . . ?
O9 S1 Sr2 32.6(2) . . ?
O9 S1 C19 87.7(7) . . ?
O9 S1 C20 108.1(8) . . ?
C19 S1 Sr2 119.7(7) . . ?
C20 S1 Sr2 106.4(7) . . ?
C20 S1 C19 78.4(10) . . ?
O9 S1A C19A 113.1(6) . . ?
O9 S1A C20A 104.9(4) . . ?
C19A S1A C20A 96.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O6 0.96 2.47 3.031(4) 117.1 1_445

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
Sr1 O3 C8 Sr2 -108.0(7) 1_455 . . 1_455 ?
Sr1 O3 C8 O4 -114.4(6) 1_455 . . . ?
Sr1 O3 C8 C4 64.1(8) 1_455 . . . ?
Sr1 O7 C18 O8 -9.9(5) 1_566 . . . ?
Sr1 O7 C18 C15 170.8(4) 1_566 . . . ?
Sr1 O8 C18 O7 11.6(5) 1_566 . . . ?
Sr1 O8 C18 C15 -169.1(3) 1_566 . . . ?
Sr2 O1 C1 O2 -12.8(5) . . . . ?
Sr2 O1 C1 C2 166.1(4) . . . . ?
Sr2 O2 C1 O1 13.2(5) . . . . ?
Sr2 O2 C1 C2 -165.7(4) . . . . ?
Sr2 O3 C8 O4 -6.4(4) 1_455 . . . ?
Sr2 O3 C8 C4 172.1(3) 1_455 . . . ?
Sr2 O4 C8 Sr2 -121.2(4) 2_776 . . 1_455 ?
Sr2 O4 C8 O3 6.7(4) 1_455 . . . ?
Sr2 O4 C8 O3 -114.5(4) 2_776 . . . ?
Sr2 O4 C8 C4 -171.8(3) 1_455 . . . ?
Sr2 O4 C8 C4 67.0(5) 2_776 . . . ?
Sr2 O9 S1 C19 -169.2(8) . . . . ?
Sr2 O9 S1 C20 -92.2(9) . . . . ?
Sr2 O9 S1A C19A 143.2(8) . . . . ?
Sr2 O9 S1A C20A 39.0(9) . . . . ?
Sr2 C1 C2 C3 -106.6(12) . . . . ?
Sr2 C1 C2 C7 74.4(14) . . . . ?
O1 C1 C2 C3 162.3(4) . . . . ?
O1 C1 C2 C7 -16.7(6) . . . . ?
O2 C1 C2 C3 -18.7(7) . . . . ?
O2 C1 C2 C7 162.3(4) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C1 C2 C7 C6 178.6(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C2 C3 C4 C8 175.6(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C8 O3 -157.2(4) . . . . ?
C3 C4 C8 O4 21.3(6) . . . . ?
C4 C5 C6 C7 2.9(6) . . . . ?
C4 C5 C6 C9 179.8(4) . . . . ?
C5 C4 C8 O3 20.5(5) . . . . ?
C5 C4 C8 O4 -161.0(4) . . . . ?
C5 C6 C7 C2 -2.3(6) . . . . ?
C7 C2 C3 C4 2.7(6) . . . . ?
C8 C4 C5 C6 -178.4(4) . . . . ?
C9 C6 C7 C2 -179.3(4) . . . . ?
C10 C11 C12 C13 176.8(4) . . . . ?
C10 C11 C16 C15 -176.1(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C11 C12 C13 C17 -172.6(4) . . . . ?
C12 C11 C16 C15 2.2(7) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C12 C13 C17 O5 -178.7(5) . . . . ?
C12 C13 C17 O6 2.8(8) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C13 C14 C15 C18 -177.1(4) . . . . ?
C14 C13 C17 O5 7.9(7) . . . . ?
C14 C13 C17 O6 -170.5(5) . . . . ?
C14 C15 C16 C11 -2.1(7) . . . . ?
C14 C15 C18 Sr1 -29.1(17) . . . 1_566 ?
C14 C15 C18 O7 -161.9(4) . . . . ?
C14 C15 C18 O8 18.8(7) . . . . ?
C16 C11 C12 C13 -1.6(7) . . . . ?
C16 C15 C18 Sr1 152.5(13) . . . 1_566 ?
C16 C15 C18 O7 19.8(7) . . . . ?
C16 C15 C18 O8 -159.5(4) . . . . ?
C17 C13 C14 C15 172.6(4) . . . . ?
C18 C15 C16 C11 176.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
