# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_ZnSrMecys
_database_code_depnum_ccdc_archive 'CCDC 2265848'
loop_
_audit_author_name
_audit_author_address
'Donatella Armentano'
;University of Calabria
Italy
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-11-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT216_ZnSrMecys           
;
PROBLEM: Disordered O2#       (An/Solv) ADP max/min Ratio        9.3 Note  
RESPONSE: unresolved disorder
;
_vrf_PLAT602_ZnSrMecys           
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: highly desiderable in porous crystals.
The SOLV option gave details on estimated empty volumes without 
the crystallization water molecules of 1304(1) \~A?3, which 
represent ca. 37% of the total volume (Unit cell Volume 3513).
Considering the only two detected water molecules, there is still
a ca 26% of volume accessible for water molecules, not modelled
in the crystals structure (too diffuse electron density) but 
detected by TGA analysis 
;
_vrf_PLAT043_ZnSrMecys           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     170.34 Check 
RESPONSE: water molecules detected from TGA have been added to the 
final formula. 
Hydrogen atoms of solvent molecules and of disordered fragments 
were neither found nor calculated but they have been added to the unit
;
_vrf_PLAT220_ZnSrMecys           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: unresolved effects of disorder
;
_vrf_PLAT234_ZnSrMecys           
;
PROBLEM: Large Hirshfeld Difference O2W      --C4S'     .       0.28 Ang.  
RESPONSE: unresolved effects of disorder
;
_vrf_PLAT341_ZnSrMecys           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.034 Ang.  
RESPONSE: Due to low-resolution of diffraction from the porous crystal
;
_vrf_PLAT987_ZnSrMecys           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: structure containing significan anomalous scatterers. 
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H58 N6 O30 S6 Sr Zn6'
_chemical_formula_weight         1655.02

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'
Zn Zn 0.2839 1.4301 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   18.5594(15)
_cell_length_b                   18.5594(15)
_cell_length_c                   11.7771(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3513.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3119
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.43

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    3.019
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50455
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4809
_reflns_number_gt                2939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+10.5271P] 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_abs_structure_details 
;
 Flack x determined using 1047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.139(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4809
_refine_ls_number_parameters     257
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.019
_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 0.666667 0.333333 -1.8480(4) 0.0222(4) Uani 1 3 d S T P . .
Zn1 Zn 0.85066(16) 0.38663(15) -2.00551(13) 0.0325(8) Uani 1 1 d . . . . .
Zn2 Zn 0.85124(16) 0.38993(15) -1.69052(13) 0.0323(8) Uani 1 1 d . . . . .
N1 N 0.9045(12) 0.4902(12) -2.0891(19) 0.042(5) Uani 1 1 d . U . . .
N2 N 0.9050(10) 0.5017(11) -1.6116(18) 0.032(4) Uani 1 1 d . U . . .
O1H O 0.8209(4) 0.3503(5) -1.8488(16) 0.0293(18) Uani 1 1 d . . . . .
O1 O 0.7930(10) 0.2798(10) -2.0883(13) 0.046(5) Uani 1 1 d . . . . .
O2 O 0.7567(8) 0.4281(9) -2.0022(17) 0.037(4) Uani 1 1 d . U . . .
O3 O 0.9728(10) 0.4036(11) -2.0197(15) 0.047(4) Uani 1 1 d . U . . .
O4 O 0.7563(9) 0.4300(9) -1.6902(16) 0.040(4) Uani 1 1 d . U . . .
O5 O 0.7925(10) 0.2781(9) -1.6065(14) 0.040(4) Uani 1 1 d . . . . .
O6 O 0.9713(9) 0.4079(10) -1.6643(12) 0.037(4) Uani 1 1 d . U . . .
C1 C 0.8534(15) 0.5295(15) -2.1300(17) 0.053(5) Uani 1 1 d D U . . .
H1A H 0.882749 0.588778 -2.104326 0.064 Uiso 1 1 calc R U . . .
C2 C 1.0155(13) 0.4681(13) -2.0752(19) 0.027(5) Uani 1 1 d . U . . .
C3 C 0.7718(15) 0.4863(17) -2.071(2) 0.041(5) Uani 1 1 d . U . . .
C4 C 0.7723(14) 0.4913(14) -1.6327(18) 0.030(5) Uani 1 1 d . U . . .
C5 C 1.0204(15) 0.4780(14) -1.612(2) 0.035(5) Uani 1 1 d . U . . .
C6 C 0.8628(11) 0.5473(11) -1.5911(19) 0.039(5) Uani 1 1 d D U . . .
H6A H 0.862123 0.556436 -1.507551 0.047 Uiso 1 1 calc R U . . .
C1S C 0.8458(14) 0.5295(12) -2.2597(16) 0.076(5) Uani 1 1 d D U . . .
H1SA H 0.902295 0.560883 -2.292878 0.091 Uiso 1 1 calc R U . . .
H1SB H 0.815516 0.558881 -2.280483 0.091 Uiso 1 1 calc R U . . .
S1 S 0.7918(5) 0.4250(5) -2.3216(9) 0.135(4) Uani 1 1 d D U . . .
C2S C 0.8764(17) 0.3999(17) -2.326(3) 0.116(11) Uani 1 1 d D U . . .
H2SA H 0.855202 0.344177 -2.358031 0.174 Uiso 1 1 calc R U . . .
H2SB H 0.922005 0.440801 -2.373080 0.174 Uiso 1 1 calc R U . . .
H2SC H 0.896758 0.401310 -2.248642 0.174 Uiso 1 1 calc R U . . .
C3S C 0.9016(12) 0.6320(11) -1.6519(14) 0.068(5) Uani 1 1 d D U . . .
S2 S 0.909(4) 0.620(3) -1.8053(14) 0.110(9) Uani 0.5 1 d D U P . .
C4S C 0.957(3) 0.733(3) -1.830(7) 0.134(17) Uani 0.5 1 d D U P . .
S2' S 0.897(3) 0.624(3) -1.8073(13) 0.099(7) Uani 0.5 1 d D U P . .
C4S' C 0.816(5) 0.535(4) -1.890(5) 0.18(3) Uani 0.5 1 d D U P . .
O2W O 0.8155(10) 0.6022(9) -1.844(3) 0.113(6) Uani 1 1 d . . . . .
O1WB O 0.776(3) 0.679(3) -1.525(8) 0.29(5) Uani 0.5 1 d . . P . .
O1WA O 0.740(2) 0.6964(17) -0.759(5) 0.20(3) Uani 0.5 1 d . . P . .


_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 O2 2.499(17) 3_665 ?
Sr1 O2 2.499(17) 2_655 ?
Sr1 O2 2.499(17) . ?
Sr1 O4 2.542(16) 2_655 ?
Sr1 O4 2.542(16) . ?
Sr1 O4 2.542(16) 3_665 ?
Sr1 O1H 2.719(7) . ?
Sr1 O1H 2.719(7) 3_665 ?
Sr1 O1H 2.719(7) 2_655 ?
Sr1 C4S' 3.41(6) 3_665 ?
Sr1 C4S' 3.41(6) 2_655 ?
Sr1 C4S' 3.41(6) . ?
Zn1 N1 1.935(19) . ?
Zn1 O1H 1.947(18) . ?
Zn1 O1 1.976(16) . ?
Zn1 O3 2.134(15) . ?
Zn1 O2 2.232(13) . ?
Zn2 O1H 1.980(18) . ?
Zn2 N2 2.023(17) . ?
Zn2 O5 2.052(15) . ?
Zn2 O6 2.104(15) . ?
Zn2 O4 2.229(14) . ?
N1 C5 1.24(3) 4_764 ?
N1 C1 1.53(3) . ?
N2 C2 1.36(2) 4_765 ?
N2 C6 1.43(3) . ?
O1 C3 1.30(3) 3_665 ?
O2 C3 1.26(3) . ?
O3 C2 1.24(2) . ?
O4 C4 1.23(3) . ?
O5 C4 1.25(3) 3_665 ?
O6 C5 1.31(3) . ?
C1 C3 1.48(3) . ?
C1 C1S 1.53(2) . ?
C2 C5 1.516(18) 4_764 ?
C4 C6 1.55(3) . ?
C6 C3S 1.54(2) . ?
C1S S1 1.832(19) . ?
S1 C2S 1.85(2) . ?
C3S S2 1.83(2) . ?
C3S S2' 1.83(2) . ?
S2 O2W 1.65(6) . ?
S2 C4S 1.85(3) . ?
S2 C4S' 1.93(8) . ?
C4S S2' 1.77(9) . ?
S2' O2W 1.42(6) . ?
S2' C4S' 1.85(3) . ?
C4S' O2W 1.36(8) . ?

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
O2 Sr1 O2 73.0(6) 3_665 2_655 ?
O2 Sr1 O2 73.0(7) 3_665 . ?
O2 Sr1 O2 73.0(7) 2_655 . ?
O2 Sr1 O4 139.2(5) 3_665 2_655 ?
O2 Sr1 O4 93.6(3) 2_655 2_655 ?
O2 Sr1 O4 140.7(5) . 2_655 ?
O2 Sr1 O4 140.7(5) 3_665 . ?
O2 Sr1 O4 139.2(5) 2_655 . ?
O2 Sr1 O4 93.6(3) . . ?
O4 Sr1 O4 72.4(6) 2_655 . ?
O2 Sr1 O4 93.6(3) 3_665 3_665 ?
O2 Sr1 O4 140.7(6) 2_655 3_665 ?
O2 Sr1 O4 139.2(5) . 3_665 ?
O4 Sr1 O4 72.4(6) 2_655 3_665 ?
O4 Sr1 O4 72.4(6) . 3_665 ?
O2 Sr1 O1H 71.8(4) 3_665 . ?
O2 Sr1 O1H 133.1(6) 2_655 . ?
O2 Sr1 O1H 67.7(4) . . ?
O4 Sr1 O1H 133.1(6) 2_655 . ?
O4 Sr1 O1H 69.0(5) . . ?
O4 Sr1 O1H 71.5(4) 3_665 . ?
O2 Sr1 O1H 67.7(4) 3_665 3_665 ?
O2 Sr1 O1H 71.8(5) 2_655 3_665 ?
O2 Sr1 O1H 133.1(6) . 3_665 ?
O4 Sr1 O1H 71.5(4) 2_655 3_665 ?
O4 Sr1 O1H 133.1(6) . 3_665 ?
O4 Sr1 O1H 69.0(5) 3_665 3_665 ?
O1H Sr1 O1H 119.999(12) . 3_665 ?
O2 Sr1 O1H 133.1(6) 3_665 2_655 ?
O2 Sr1 O1H 67.7(4) 2_655 2_655 ?
O2 Sr1 O1H 71.8(5) . 2_655 ?
O4 Sr1 O1H 69.0(5) 2_655 2_655 ?
O4 Sr1 O1H 71.5(4) . 2_655 ?
O4 Sr1 O1H 133.2(6) 3_665 2_655 ?
O1H Sr1 O1H 119.999(15) . 2_655 ?
O1H Sr1 O1H 119.999(9) 3_665 2_655 ?
O2 Sr1 C4S' 39.6(12) 3_665 3_665 ?
O2 Sr1 C4S' 110.4(14) 2_655 3_665 ?
O2 Sr1 C4S' 96.1(14) . 3_665 ?
O4 Sr1 C4S' 123.1(14) 2_655 3_665 ?
O4 Sr1 C4S' 109.2(15) . 3_665 ?
O4 Sr1 C4S' 56.2(11) 3_665 3_665 ?
O1H Sr1 C4S' 51.8(18) . 3_665 ?
O1H Sr1 C4S' 68.9(18) 3_665 3_665 ?
O1H Sr1 C4S' 167.8(15) 2_655 3_665 ?
O2 Sr1 C4S' 96.1(14) 3_665 2_655 ?
O2 Sr1 C4S' 39.6(12) 2_655 2_655 ?
O2 Sr1 C4S' 110.4(14) . 2_655 ?
O4 Sr1 C4S' 56.2(11) 2_655 2_655 ?
O4 Sr1 C4S' 123.1(13) . 2_655 ?
O4 Sr1 C4S' 109.2(15) 3_665 2_655 ?
O1H Sr1 C4S' 167.8(15) . 2_655 ?
O1H Sr1 C4S' 51.8(18) 3_665 2_655 ?
O1H Sr1 C4S' 68.9(18) 2_655 2_655 ?
C4S' Sr1 C4S' 117.9(5) 3_665 2_655 ?
O2 Sr1 C4S' 110.4(14) 3_665 . ?
O2 Sr1 C4S' 96.1(14) 2_655 . ?
O2 Sr1 C4S' 39.6(12) . . ?
O4 Sr1 C4S' 109.2(15) 2_655 . ?
O4 Sr1 C4S' 56.2(11) . . ?
O4 Sr1 C4S' 123.1(14) 3_665 . ?
O1H Sr1 C4S' 68.9(18) . . ?
O1H Sr1 C4S' 167.8(14) 3_665 . ?
O1H Sr1 C4S' 51.8(18) 2_655 . ?
C4S' Sr1 C4S' 117.9(5) 3_665 . ?
C4S' Sr1 C4S' 117.9(5) 2_655 . ?
N1 Zn1 O1H 137.9(7) . . ?
N1 Zn1 O1 119.8(9) . . ?
O1H Zn1 O1 101.7(6) . . ?
N1 Zn1 O3 80.3(7) . . ?
O1H Zn1 O3 102.8(5) . . ?
O1 Zn1 O3 96.4(7) . . ?
N1 Zn1 O2 76.7(7) . . ?
O1H Zn1 O2 88.1(5) . . ?
O1 Zn1 O2 103.3(7) . . ?
O3 Zn1 O2 155.0(6) . . ?
N1 Zn1 Sr1 119.2(6) . . ?
O1H Zn1 Sr1 49.0(2) . . ?
O1 Zn1 Sr1 90.9(4) . . ?
O3 Zn1 Sr1 151.8(5) . . ?
O2 Zn1 Sr1 44.0(4) . . ?
O1H Zn2 N2 135.7(7) . . ?
O1H Zn2 O5 99.8(5) . . ?
N2 Zn2 O5 123.8(8) . . ?
O1H Zn2 O6 106.2(5) . . ?
N2 Zn2 O6 80.2(7) . . ?
O5 Zn2 O6 94.3(6) . . ?
O1H Zn2 O4 90.0(5) . . ?
N2 Zn2 O4 74.0(6) . . ?
O5 Zn2 O4 103.1(6) . . ?
O6 Zn2 O4 153.9(6) . . ?
O1H Zn2 Sr1 49.2(2) . . ?
N2 Zn2 Sr1 116.8(5) . . ?
O5 Zn2 Sr1 90.4(5) . . ?
O6 Zn2 Sr1 155.4(4) . . ?
O4 Zn2 Sr1 45.2(4) . . ?
C5 N1 C1 121.5(19) 4_764 . ?
C5 N1 Zn1 118.7(17) 4_764 . ?
C1 N1 Zn1 119.8(14) . . ?
C2 N2 C6 120.3(18) 4_765 . ?
C2 N2 Zn2 116.4(14) 4_765 . ?
C6 N2 Zn2 123.2(13) . . ?
Zn1 O1H Zn2 141.7(4) . . ?
Zn1 O1H Sr1 98.2(5) . . ?
Zn2 O1H Sr1 97.3(5) . . ?
C3 O1 Zn1 120.5(15) 3_665 . ?
C3 O2 Zn1 113.9(14) . . ?
C3 O2 Sr1 148.4(14) . . ?
Zn1 O2 Sr1 97.6(6) . . ?
C2 O3 Zn1 107.6(14) . . ?
C4 O4 Zn2 116.5(13) . . ?
C4 O4 Sr1 145.9(14) . . ?
Zn2 O4 Sr1 96.3(6) . . ?
C4 O5 Zn2 117.9(14) 3_665 . ?
C5 O6 Zn2 112.5(14) . . ?
C3 C1 C1S 113(2) . . ?
C3 C1 N1 107.6(17) . . ?
C1S C1 N1 113.0(19) . . ?
O3 C2 N2 127(2) . 4_764 ?
O3 C2 C5 120.5(14) . 4_764 ?
N2 C2 C5 112.5(15) 4_764 4_764 ?
O2 C3 O1 123(2) . 2_655 ?
O2 C3 C1 120(2) . . ?
O1 C3 C1 118(2) 2_655 . ?
O4 C4 O5 126(2) . 2_655 ?
O4 C4 C6 118(2) . . ?
O5 C4 C6 116(2) 2_655 . ?
N1 C5 O6 129(2) 4_765 . ?
N1 C5 C2 112.7(16) 4_765 4_765 ?
O6 C5 C2 118.1(16) . 4_765 ?
N2 C6 C3S 114.3(17) . . ?
N2 C6 C4 106.3(17) . . ?
C3S C6 C4 109.6(16) . . ?
C1 C1S S1 113.5(15) . . ?
C1S S1 C2S 101.2(13) . . ?
C6 C3S S2 111(2) . . ?
C6 C3S S2' 114(2) . . ?
S2 C3S S2' 9(4) . . ?
O2W S2 C3S 99(3) . . ?
O2W S2 C4S 93(3) . . ?
C3S S2 C4S 92(3) . . ?
O2W S2 C4S' 44(3) . . ?
C3S S2 C4S' 121(3) . . ?
C4S S2 C4S' 125(5) . . ?
S2' C4S S2 8(4) . . ?
O2W S2' C4S 105(4) . . ?
O2W S2' C3S 109(3) . . ?
C4S S2' C3S 95(3) . . ?
O2W S2' C4S' 47(3) . . ?
C4S S2' C4S' 135(4) . . ?
C3S S2' C4S' 125(3) . . ?
O2W C4S' S2' 49(3) . . ?
O2W C4S' S2 57(2) . . ?
S2' C4S' S2 8(4) . . ?
O2W C4S' Sr1 125(4) . . ?
S2' C4S' Sr1 139(3) . . ?
S2 C4S' Sr1 137(3) . . ?
C4S' O2W S2' 84(4) . . ?
C4S' O2W S2 79(4) . . ?
S2' O2W S2 5(4) . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.139

