# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1986739'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C28 H24 Ca N12 O17 S2'
_chemical_formula_weight         904.79

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.540(5)
_cell_length_b                   14.070(5)
_cell_length_c                   15.113(5)
_cell_angle_alpha                110.556(5)
_cell_angle_beta                 106.367(5)
_cell_angle_gamma                102.044(5)
_cell_volume                     1891.8(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2296
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.86

_exptl_crystal_description       colourless
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.368
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.964
_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     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10360
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6599
_reflns_number_gt                3489
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0810P)²] 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         6599
_refine_ls_number_parameters     541
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.13080(10) 0.44257(8) 0.17828(8) 0.0336(3) Uani 1 1 d . . . . .
S1 S 0.36262(15) 0.81085(11) 0.57599(12) 0.0419(4) Uani 1 1 d . . . . .
S2 S 0.04220(14) 0.19518(11) 0.23080(11) 0.0354(4) Uani 1 1 d . . . . .
O1 O 0.3795(3) 0.5079(3) 0.2638(3) 0.0386(9) Uani 1 1 d . . . . .
O2 O 0.4467(4) 0.7637(3) 0.2497(3) 0.0486(11) Uani 1 1 d . . . . .
O3 O 0.3141(4) 0.7736(3) 0.0272(3) 0.0418(10) Uani 1 1 d . . . . .
O4 O 0.9044(4) 0.4603(3) 0.1890(3) 0.0396(9) Uani 1 1 d . . . . .
O5 O 0.9634(4) 0.7030(3) 0.1651(3) 0.0414(9) Uani 1 1 d . . . . .
O6 O 0.8045(3) 0.7035(3) -0.0679(3) 0.0368(9) Uani 1 1 d . . . . .
O7 O 0.0510(4) 0.2862(3) 0.2042(3) 0.0459(10) Uani 1 1 d . . . . .
O8 O -0.0983(4) 0.1420(3) 0.2197(3) 0.0395(9) Uani 1 1 d . . . . .
O9 O 0.1498(4) 0.2242(3) 0.3297(3) 0.0460(10) Uani 1 1 d . . . . .
O10 O 0.2193(4) 0.7779(4) 0.5700(4) 0.0696(14) Uani 1 1 d . . . . .
O11 O 0.3952(5) 0.7228(3) 0.5138(3) 0.0613(12) Uani 1 1 d . . . . .
O12 O 0.4634(4) 0.8675(3) 0.6801(3) 0.0494(10) Uani 1 1 d . . . . .
O1W O 0.1793(4) 0.5120(3) 0.3642(3) 0.0593(12) Uani 1 1 d . . . . .
O2W O -0.0542(4) 0.3569(3) 0.0080(3) 0.0532(11) Uani 1 1 d . . . . .
O3W O 0.2150(6) 0.4993(5) 0.0476(5) 0.1090(19) Uani 1 1 d . U . . .
O4W O 0.1884(4) 0.6329(3) 0.2285(4) 0.0617(12) Uani 1 1 d . . . . .
C1 C 0.4978(5) 0.5016(4) 0.2891(4) 0.0305(12) Uani 1 1 d . . . . .
C2 C 0.7414(5) 0.5524(4) 0.3606(4) 0.0288(12) Uani 1 1 d . . . . .
H2 H 0.791998 0.584862 0.435188 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8298(5) 0.4708(4) 0.2398(4) 0.0321(12) Uani 1 1 d . . . . .
C4 C 0.6272(5) 0.6957(4) 0.3777(4) 0.0318(12) Uani 1 1 d . . . . .
H4A H 0.695529 0.731282 0.447909 0.038 Uiso 1 1 calc R U . . .
H4B H 0.536166 0.696767 0.379368 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9345(5) 0.6693(4) 0.3380(4) 0.0302(12) Uani 1 1 d . . . . .
H5A H 1.011808 0.657954 0.317935 0.036 Uiso 1 1 calc R U . . .
H5B H 0.972608 0.709221 0.412066 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5708(5) 0.7863(4) 0.2668(4) 0.0333(13) Uani 1 1 d . . . . .
C7 C 0.8096(5) 0.8075(4) 0.3398(4) 0.0298(12) Uani 1 1 d . . . . .
H7 H 0.867062 0.854391 0.412570 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7940(5) 0.8726(4) 0.2767(4) 0.0310(12) Uani 1 1 d . . . . .
H8 H 0.847370 0.949766 0.319403 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9012(5) 0.7494(4) 0.2141(4) 0.0307(12) Uani 1 1 d . . . . .
C10 C 0.8705(5) 0.8699(4) 0.1313(4) 0.0326(12) Uani 1 1 d . . . . .
H10A H 0.944355 0.850241 0.111138 0.039 Uiso 1 1 calc R U . . .
H10B H 0.902615 0.948127 0.167231 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5812(6) 0.9118(4) 0.1870(4) 0.0376(13) Uani 1 1 d . . . . .
H11A H 0.644844 0.985888 0.220068 0.045 Uiso 1 1 calc R U . . .
H11B H 0.495389 0.912726 0.198620 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4164(5) 0.8044(4) 0.0084(4) 0.0335(13) Uani 1 1 d . . . . .
C13 C 0.6451(5) 0.8901(4) 0.0321(4) 0.0295(12) Uani 1 1 d . . . . .
H13 H 0.691546 0.967565 0.055965 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5525(5) 0.8337(4) -0.0841(4) 0.0297(12) Uani 1 1 d . . . . .
H14 H 0.550194 0.885486 -0.113611 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7292(5) 0.7592(4) -0.0530(4) 0.0297(12) Uani 1 1 d . . . . .
C16 C 0.2897(5) 0.7241(4) -0.1794(4) 0.0335(13) Uani 1 1 d . . . . .
H16A H 0.291097 0.758817 -0.224552 0.040 Uiso 1 1 calc R U . . .
H16B H 0.209274 0.728321 -0.160987 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5806(5) 0.6951(4) -0.2351(4) 0.0299(12) Uani 1 1 d . . . . .
H17A H 0.547566 0.735200 -0.271811 0.036 Uiso 1 1 calc R U . . .
H17B H 0.664019 0.684716 -0.246066 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3247(5) 0.5729(4) -0.3146(4) 0.0304(12) Uani 1 1 d . . . . .
H18 H 0.296381 0.599482 -0.366326 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0777(5) 0.0952(4) 0.1393(4) 0.0304(12) Uani 1 1 d . . . . .
C20 C 0.1847(5) 0.0600(4) 0.1748(4) 0.0331(13) Uani 1 1 d . . . . .
H20 H 0.243627 0.095074 0.243905 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2067(5) -0.0275(4) 0.1090(4) 0.0369(13) Uani 1 1 d . . . . .
H21 H 0.279414 -0.050606 0.134359 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1219(5) -0.0789(4) 0.0078(4) 0.0318(12) Uani 1 1 d . . . . .
H22 H 0.136460 -0.137775 -0.035262 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0110(5) -0.0447(4) -0.0338(4) 0.0256(11) Uani 1 1 d . . . . .
C24 C 0.3706(6) 0.9047(4) 0.5223(4) 0.0364(13) Uani 1 1 d . . . . .
C25 C 0.5001(5) 0.9621(4) 0.5211(4) 0.0341(13) Uani 1 1 d . . . . .
C26 C 0.6283(6) 0.9454(5) 0.5613(4) 0.0441(14) Uani 1 1 d . . . . .
H26 H 0.629308 0.895147 0.588066 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7482(6) 1.0014(5) 0.5610(5) 0.0493(16) Uani 1 1 d . . . . .
H27 H 0.831516 0.990649 0.589026 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7491(6) 1.0759(5) 0.5190(5) 0.0480(15) Uani 1 1 d . . . . .
H28 H 0.833272 1.113133 0.519194 0.058 Uiso 1 1 calc R U . . .
N1 N 0.6208(4) 0.5852(3) 0.3325(3) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.8358(4) 0.5666(3) 0.3093(3) 0.0296(10) Uani 1 1 d . . . . .
N3 N 0.8769(4) 0.7349(3) 0.2933(3) 0.0304(10) Uani 1 1 d . . . . .
N4 N 0.6654(4) 0.7556(3) 0.3229(3) 0.0313(10) Uani 1 1 d . . . . .
N5 N 0.6441(4) 0.8525(3) 0.2354(3) 0.0347(11) Uani 1 1 d . . . . .
N6 N 0.8491(4) 0.8258(3) 0.2005(3) 0.0315(10) Uani 1 1 d . . . . .
N7 N 0.5476(4) 0.8703(3) 0.0783(3) 0.0331(10) Uani 1 1 d . . . . .
N8 N 0.7464(4) 0.8341(3) 0.0401(3) 0.0313(10) Uani 1 1 d . . . . .
N9 N 0.4156(4) 0.7825(3) -0.0881(3) 0.0330(10) Uani 1 1 d . . . . .
N10 N 0.6191(4) 0.7592(3) -0.1264(3) 0.0309(10) Uani 1 1 d . . . . .
N11 N 0.2713(4) 0.6113(3) -0.2348(3) 0.0316(10) Uani 1 1 d . . . . .
N12 N 0.4738(4) 0.5912(3) -0.2777(3) 0.0282(10) Uani 1 1 d . . . . .
O5W O 0.0015(5) 0.8665(4) 0.5758(3) 0.0653(12) 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
Ca1 O1 2.375(4) . ?
Ca1 O7 2.392(4) . ?
Ca1 O4W 2.398(4) . ?
Ca1 O2W 2.427(4) . ?
Ca1 O1W 2.483(4) . ?
Ca1 O4 2.494(4) 1_455 ?
Ca1 O6 2.508(4) 2_665 ?
Ca1 O3W 2.670(6) . ?
S1 O12 1.437(4) . ?
S1 O11 1.441(4) . ?
S1 O10 1.451(4) . ?
S1 C24 1.776(6) . ?
S2 O8 1.446(4) . ?
S2 O9 1.453(4) . ?
S2 O7 1.464(4) . ?
S2 C19 1.782(5) . ?
O1 C1 1.228(6) . ?
O2 C6 1.208(6) . ?
O3 C12 1.223(6) . ?
O4 C3 1.240(6) . ?
O5 C9 1.232(5) . ?
O6 C15 1.238(5) . ?
C1 N1 1.355(6) . ?
C1 N12 1.363(6) 2_665 ?
C2 N1 1.446(6) . ?
C2 N2 1.447(6) . ?
C2 C18 1.559(7) 2_665 ?
C3 N11 1.362(6) 2_665 ?
C3 N2 1.364(6) . ?
C4 N1 1.439(6) . ?
C4 N4 1.447(6) . ?
C5 N2 1.427(6) . ?
C5 N3 1.455(6) . ?
C6 N4 1.363(6) . ?
C6 N5 1.380(6) . ?
C7 N4 1.448(6) . ?
C7 N3 1.457(6) . ?
C7 C8 1.537(7) . ?
C8 N5 1.449(6) . ?
C8 N6 1.450(6) . ?
C9 N6 1.355(6) . ?
C9 N3 1.364(6) . ?
C10 N6 1.435(6) . ?
C10 N8 1.444(6) . ?
C11 N5 1.434(6) . ?
C11 N7 1.442(6) . ?
C12 N7 1.357(6) . ?
C12 N9 1.378(7) . ?
C13 N7 1.428(6) . ?
C13 N8 1.456(6) . ?
C13 C14 1.549(7) . ?
C14 N9 1.445(6) . ?
C14 N10 1.445(6) . ?
C15 N10 1.360(6) . ?
C15 N8 1.364(6) . ?
C16 N9 1.434(6) . ?
C16 N11 1.451(6) . ?
C17 N12 1.436(6) . ?
C17 N10 1.452(6) . ?
C18 N12 1.444(6) . ?
C18 N11 1.455(6) . ?
C19 C20 1.372(7) . ?
C19 C23 1.418(7) 2 ?
C20 C21 1.396(7) . ?
C21 C22 1.358(7) . ?
C22 C23 1.423(6) . ?
C23 C23 1.425(9) 2 ?
C24 C28 1.369(7) 2_676 ?
C24 C25 1.442(7) . ?
C25 C26 1.422(7) . ?
C25 C25 1.422(10) 2_676 ?
C26 C27 1.344(8) . ?
C27 C28 1.403(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
O1 Ca1 O7 104.96(14) . . ?
O1 Ca1 O4W 77.73(13) . . ?
O7 Ca1 O4W 151.17(15) . . ?
O1 Ca1 O2W 141.70(13) . . ?
O7 Ca1 O2W 90.42(14) . . ?
O4W Ca1 O2W 105.18(15) . . ?
O1 Ca1 O1W 74.00(13) . . ?
O7 Ca1 O1W 74.63(14) . . ?
O4W Ca1 O1W 78.78(15) . . ?
O2W Ca1 O1W 144.29(14) . . ?
O1 Ca1 O4 146.04(13) . 1_455 ?
O7 Ca1 O4 81.69(13) . 1_455 ?
O4W Ca1 O4 81.26(13) . 1_455 ?
O2W Ca1 O4 69.81(12) . 1_455 ?
O1W Ca1 O4 75.96(13) . 1_455 ?
O1 Ca1 O6 78.46(12) . 2_665 ?
O7 Ca1 O6 72.86(12) . 2_665 ?
O4W Ca1 O6 134.57(14) . 2_665 ?
O2W Ca1 O6 72.88(13) . 2_665 ?
O1W Ca1 O6 129.58(14) . 2_665 ?
O4 Ca1 O6 134.17(12) 1_455 2_665 ?
O1 Ca1 O3W 78.06(16) . . ?
O7 Ca1 O3W 140.58(16) . . ?
O4W Ca1 O3W 68.25(17) . . ?
O2W Ca1 O3W 68.40(17) . . ?
O1W Ca1 O3W 140.45(17) . . ?
O4 Ca1 O3W 118.01(16) 1_455 . ?
O6 Ca1 O3W 69.30(15) 2_665 . ?
O12 S1 O11 112.9(3) . . ?
O12 S1 O10 112.1(3) . . ?
O11 S1 O10 112.5(3) . . ?
O12 S1 C24 106.8(2) . . ?
O11 S1 C24 106.7(2) . . ?
O10 S1 C24 105.2(3) . . ?
O8 S2 O9 113.6(2) . . ?
O8 S2 O7 112.5(2) . . ?
O9 S2 O7 112.3(2) . . ?
O8 S2 C19 104.6(2) . . ?
O9 S2 C19 105.6(2) . . ?
O7 S2 C19 107.5(2) . . ?
C1 O1 Ca1 156.3(3) . . ?
C3 O4 Ca1 148.1(3) . 1_655 ?
C15 O6 Ca1 153.3(3) . 2_665 ?
S2 O7 Ca1 164.8(2) . . ?
O1 C1 N1 125.7(5) . . ?
O1 C1 N12 125.2(5) . 2_665 ?
N1 C1 N12 109.0(4) . 2_665 ?
N1 C2 N2 115.1(4) . . ?
N1 C2 C18 103.3(4) . 2_665 ?
N2 C2 C18 102.8(4) . 2_665 ?
O4 C3 N11 125.6(5) . 2_665 ?
O4 C3 N2 125.2(5) . . ?
N11 C3 N2 109.2(4) 2_665 . ?
N1 C4 N4 113.1(4) . . ?
N2 C5 N3 114.6(4) . . ?
O2 C6 N4 127.2(5) . . ?
O2 C6 N5 125.4(5) . . ?
N4 C6 N5 107.3(4) . . ?
N4 C7 N3 115.0(4) . . ?
N4 C7 C8 102.8(4) . . ?
N3 C7 C8 103.2(4) . . ?
N5 C8 N6 114.3(4) . . ?
N5 C8 C7 104.0(4) . . ?
N6 C8 C7 103.4(4) . . ?
O5 C9 N6 125.7(5) . . ?
O5 C9 N3 125.7(5) . . ?
N6 C9 N3 108.6(4) . . ?
N6 C10 N8 114.0(4) . . ?
N5 C11 N7 115.3(4) . . ?
O3 C12 N7 126.2(5) . . ?
O3 C12 N9 125.4(5) . . ?
N7 C12 N9 108.3(4) . . ?
N7 C13 N8 114.7(4) . . ?
N7 C13 C14 103.7(4) . . ?
N8 C13 C14 102.9(4) . . ?
N9 C14 N10 114.4(4) . . ?
N9 C14 C13 103.1(4) . . ?
N10 C14 C13 103.4(4) . . ?
O6 C15 N10 126.1(5) . . ?
O6 C15 N8 125.3(5) . . ?
N10 C15 N8 108.5(4) . . ?
N9 C16 N11 113.9(4) . . ?
N12 C17 N10 114.3(4) . . ?
N12 C18 N11 114.8(4) . . ?
N12 C18 C2 102.7(4) . 2_665 ?
N11 C18 C2 103.3(4) . 2_665 ?
C20 C19 C23 120.3(5) . 2 ?
C20 C19 S2 118.2(4) . . ?
C23 C19 S2 121.2(4) 2 . ?
C19 C20 C21 121.2(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 121.5(5) . . ?
C19 C23 C22 122.9(4) 2 . ?
C19 C23 C23 118.7(5) 2 2 ?
C22 C23 C23 118.4(6) . 2 ?
C28 C24 C25 118.5(5) 2_676 . ?
C28 C24 S1 119.5(4) 2_676 . ?
C25 C24 S1 122.0(4) . . ?
C26 C25 C25 119.0(6) . 2_676 ?
C26 C25 C24 121.9(5) . . ?
C25 C25 C24 119.2(6) 2_676 . ?
C27 C26 C25 120.7(5) . . ?
C26 C27 C28 120.8(5) . . ?
C24 C28 C27 121.8(5) 2_676 . ?
C1 N1 C4 121.7(4) . . ?
C1 N1 C2 112.1(4) . . ?
C4 N1 C2 122.6(4) . . ?
C3 N2 C5 124.6(4) . . ?
C3 N2 C2 112.4(4) . . ?
C5 N2 C2 122.6(4) . . ?
C9 N3 C5 123.7(4) . . ?
C9 N3 C7 112.1(4) . . ?
C5 N3 C7 123.3(4) . . ?
C6 N4 C4 122.0(4) . . ?
C6 N4 C7 113.5(4) . . ?
C4 N4 C7 123.3(4) . . ?
C6 N5 C11 122.2(4) . . ?
C6 N5 C8 112.1(4) . . ?
C11 N5 C8 124.3(4) . . ?
C9 N6 C10 123.4(4) . . ?
C9 N6 C8 112.5(4) . . ?
C10 N6 C8 123.0(4) . . ?
C12 N7 C13 112.8(4) . . ?
C12 N7 C11 121.8(4) . . ?
C13 N7 C11 125.3(4) . . ?
C15 N8 C10 122.4(4) . . ?
C15 N8 C13 112.4(4) . . ?
C10 N8 C13 123.8(4) . . ?
C12 N9 C16 122.8(4) . . ?
C12 N9 C14 111.8(4) . . ?
C16 N9 C14 125.2(4) . . ?
C15 N10 C14 112.6(4) . . ?
C15 N10 C17 122.5(4) . . ?
C14 N10 C17 124.8(4) . . ?
C3 N11 C16 122.6(4) 2_665 . ?
C3 N11 C18 111.4(4) 2_665 . ?
C16 N11 C18 123.3(4) . . ?
C1 N12 C17 123.6(4) 2_665 . ?
C1 N12 C18 112.4(4) 2_665 . ?
C17 N12 C18 123.9(4) . . ?

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
O8 S2 O7 Ca1 172.4(8) . . . . ?
O9 S2 O7 Ca1 42.8(9) . . . . ?
C19 S2 O7 Ca1 -72.9(9) . . . . ?
Ca1 O1 C1 N1 164.2(6) . . . . ?
Ca1 O1 C1 N12 -15.7(13) . . . 2_665 ?
Ca1 O4 C3 N11 -94.6(7) 1_655 . . 2_665 ?
Ca1 O4 C3 N2 85.8(8) 1_655 . . . ?
N4 C7 C8 N5 2.0(5) . . . . ?
N3 C7 C8 N5 121.9(4) . . . . ?
N4 C7 C8 N6 -117.7(4) . . . . ?
N3 C7 C8 N6 2.1(4) . . . . ?
N7 C13 C14 N9 -4.0(5) . . . . ?
N8 C13 C14 N9 115.8(4) . . . . ?
N7 C13 C14 N10 -123.4(4) . . . . ?
N8 C13 C14 N10 -3.6(5) . . . . ?
Ca1 O6 C15 N10 -7.2(11) 2_665 . . . ?
Ca1 O6 C15 N8 175.2(4) 2_665 . . . ?
O8 S2 C19 C20 -116.0(4) . . . . ?
O9 S2 C19 C20 4.1(4) . . . . ?
O7 S2 C19 C20 124.2(4) . . . . ?
O8 S2 C19 C23 57.3(4) . . . 2 ?
O9 S2 C19 C23 177.4(4) . . . 2 ?
O7 S2 C19 C23 -62.5(4) . . . 2 ?
C23 C19 C20 C21 -1.6(7) 2 . . . ?
S2 C19 C20 C21 171.7(4) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C21 C22 C23 C19 178.8(5) . . . 2 ?
C21 C22 C23 C23 -1.0(8) . . . 2 ?
O12 S1 C24 C28 -123.5(5) . . . 2_676 ?
O11 S1 C24 C28 115.4(5) . . . 2_676 ?
O10 S1 C24 C28 -4.2(5) . . . 2_676 ?
O12 S1 C24 C25 56.2(5) . . . . ?
O11 S1 C24 C25 -64.8(5) . . . . ?
O10 S1 C24 C25 175.5(4) . . . . ?
C28 C24 C25 C26 -179.2(5) 2_676 . . . ?
S1 C24 C25 C26 1.0(7) . . . . ?
C28 C24 C25 C25 1.2(9) 2_676 . . 2_676 ?
S1 C24 C25 C25 -178.6(5) . . . 2_676 ?
C25 C25 C26 C27 1.0(10) 2_676 . . . ?
C24 C25 C26 C27 -178.7(5) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C26 C27 C28 C24 0.6(9) . . . 2_676 ?
O1 C1 N1 C4 16.2(8) . . . . ?
N12 C1 N1 C4 -163.9(4) 2_665 . . . ?
O1 C1 N1 C2 175.3(5) . . . . ?
N12 C1 N1 C2 -4.8(6) 2_665 . . . ?
N4 C4 N1 C1 -113.6(5) . . . . ?
N4 C4 N1 C2 89.5(6) . . . . ?
N2 C2 N1 C1 118.3(4) . . . . ?
C18 C2 N1 C1 7.1(5) 2_665 . . . ?
N2 C2 N1 C4 -82.8(6) . . . . ?
C18 C2 N1 C4 165.9(4) 2_665 . . . ?
O4 C3 N2 C5 -3.6(8) . . . . ?
N11 C3 N2 C5 176.8(4) 2_665 . . . ?
O4 C3 N2 C2 -176.6(5) . . . . ?
N11 C3 N2 C2 3.7(6) 2_665 . . . ?
N3 C5 N2 C3 103.9(5) . . . . ?
N3 C5 N2 C2 -83.7(6) . . . . ?
N1 C2 N2 C3 -109.3(5) . . . . ?
C18 C2 N2 C3 2.2(5) 2_665 . . . ?
N1 C2 N2 C5 77.5(6) . . . . ?
C18 C2 N2 C5 -171.0(4) 2_665 . . . ?
O5 C9 N3 C5 6.5(7) . . . . ?
N6 C9 N3 C5 -171.7(4) . . . . ?
O5 C9 N3 C7 175.8(4) . . . . ?
N6 C9 N3 C7 -2.4(5) . . . . ?
N2 C5 N3 C9 -104.4(5) . . . . ?
N2 C5 N3 C7 87.4(5) . . . . ?
N4 C7 N3 C9 111.1(5) . . . . ?
C8 C7 N3 C9 0.0(5) . . . . ?
N4 C7 N3 C5 -79.5(6) . . . . ?
C8 C7 N3 C5 169.4(4) . . . . ?
O2 C6 N4 C4 -4.9(8) . . . . ?
N5 C6 N4 C4 172.8(4) . . . . ?
O2 C6 N4 C7 -172.5(5) . . . . ?
N5 C6 N4 C7 5.2(6) . . . . ?
N1 C4 N4 C6 109.1(5) . . . . ?
N1 C4 N4 C7 -84.6(5) . . . . ?
N3 C7 N4 C6 -115.9(5) . . . . ?
C8 C7 N4 C6 -4.5(5) . . . . ?
N3 C7 N4 C4 76.8(6) . . . . ?
C8 C7 N4 C4 -171.9(4) . . . . ?
O2 C6 N5 C11 6.8(8) . . . . ?
N4 C6 N5 C11 -170.9(4) . . . . ?
O2 C6 N5 C8 174.1(5) . . . . ?
N4 C6 N5 C8 -3.7(6) . . . . ?
N7 C11 N5 C6 -106.2(5) . . . . ?
N7 C11 N5 C8 88.1(6) . . . . ?
N6 C8 N5 C6 113.0(5) . . . . ?
C7 C8 N5 C6 0.9(5) . . . . ?
N6 C8 N5 C11 -80.1(6) . . . . ?
C7 C8 N5 C11 167.8(4) . . . . ?
O5 C9 N6 C10 -5.5(8) . . . . ?
N3 C9 N6 C10 172.7(4) . . . . ?
O5 C9 N6 C8 -174.3(4) . . . . ?
N3 C9 N6 C8 3.9(5) . . . . ?
N8 C10 N6 C9 107.6(5) . . . . ?
N8 C10 N6 C8 -84.8(5) . . . . ?
N5 C8 N6 C9 -116.2(5) . . . . ?
C7 C8 N6 C9 -3.8(5) . . . . ?
N5 C8 N6 C10 75.0(6) . . . . ?
C7 C8 N6 C10 -172.6(4) . . . . ?
O3 C12 N7 C13 179.1(5) . . . . ?
N9 C12 N7 C13 -4.3(6) . . . . ?
O3 C12 N7 C11 0.7(8) . . . . ?
N9 C12 N7 C11 177.3(4) . . . . ?
N8 C13 N7 C12 -106.2(5) . . . . ?
C14 C13 N7 C12 5.2(5) . . . . ?
N8 C13 N7 C11 72.1(6) . . . . ?
C14 C13 N7 C11 -176.4(4) . . . . ?
N5 C11 N7 C12 96.9(6) . . . . ?
N5 C11 N7 C13 -81.3(6) . . . . ?
O6 C15 N8 C10 10.8(8) . . . . ?
N10 C15 N8 C10 -167.2(4) . . . . ?
O6 C15 N8 C13 177.4(4) . . . . ?
N10 C15 N8 C13 -0.6(5) . . . . ?
N6 C10 N8 C15 -104.6(5) . . . . ?
N6 C10 N8 C13 90.4(6) . . . . ?
N7 C13 N8 C15 114.6(5) . . . . ?
C14 C13 N8 C15 2.7(5) . . . . ?
N7 C13 N8 C10 -79.1(6) . . . . ?
C14 C13 N8 C10 169.1(4) . . . . ?
O3 C12 N9 C16 3.3(8) . . . . ?
N7 C12 N9 C16 -173.4(4) . . . . ?
O3 C12 N9 C14 178.0(5) . . . . ?
N7 C12 N9 C14 1.3(6) . . . . ?
N11 C16 N9 C12 -100.2(5) . . . . ?
N11 C16 N9 C14 85.9(6) . . . . ?
N10 C14 N9 C12 113.4(5) . . . . ?
C13 C14 N9 C12 1.8(5) . . . . ?
N10 C14 N9 C16 -72.1(6) . . . . ?
C13 C14 N9 C16 176.4(4) . . . . ?
O6 C15 N10 C14 -180.0(4) . . . . ?
N8 C15 N10 C14 -2.0(5) . . . . ?
O6 C15 N10 C17 -3.4(8) . . . . ?
N8 C15 N10 C17 174.6(4) . . . . ?
N9 C14 N10 C15 -107.8(5) . . . . ?
C13 C14 N10 C15 3.6(5) . . . . ?
N9 C14 N10 C17 75.7(6) . . . . ?
C13 C14 N10 C17 -172.9(4) . . . . ?
N12 C17 N10 C15 94.0(5) . . . . ?
N12 C17 N10 C14 -89.8(5) . . . . ?
N9 C16 N11 C3 110.1(5) . . . 2_665 ?
N9 C16 N11 C18 -90.0(6) . . . . ?
N12 C18 N11 C3 -120.5(5) . . . 2_665 ?
C2 C18 N11 C3 -9.5(5) 2_665 . . 2_665 ?
N12 C18 N11 C16 77.6(6) . . . . ?
C2 C18 N11 C16 -171.4(4) 2_665 . . . ?
N10 C17 N12 C1 -95.5(6) . . . 2_665 ?
N10 C17 N12 C18 85.3(6) . . . . ?
N11 C18 N12 C1 107.2(5) . . . 2_665 ?
C2 C18 N12 C1 -4.1(6) 2_665 . . 2_665 ?
N11 C18 N12 C17 -73.6(6) . . . . ?
C2 C18 N12 C17 175.1(4) 2_665 . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.081


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 41 16 ' '
2 0.229 0.847 0.236 6 0 ' '
3 0.500 0.500 1.000 86 14 ' '
4 0.500 0.500 0.500 40 20 ' '
5 0.771 0.153 0.764 6 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1986745'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C28 H24 N12 O17 S2 Sr'
_chemical_formula_weight         952.33

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.714(5)
_cell_length_b                   14.407(5)
_cell_length_c                   15.630(5)
_cell_angle_alpha                65.529(5)
_cell_angle_beta                 73.674(5)
_cell_angle_gamma                86.240(5)
_cell_volume                     2103.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4689
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.45

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.463
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.758
_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     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11786
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7352
_reflns_number_gt                5822
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0720P)²] 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         7352
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.03151(3) 0.16898(2) 0.05748(2) 0.02940(12) Uani 1 1 d . . . . .
O1 O 0.6583(2) -0.0451(2) 0.2663(2) 0.0509(7) Uani 1 1 d . . . . .
O2 O 0.7937(2) 0.17707(19) 0.04988(19) 0.0382(6) Uani 1 1 d . . . . .
O3 O 0.8853(2) 0.15932(18) -0.17067(18) 0.0353(6) Uani 1 1 d . . . . .
O4 O 0.1282(2) 0.05869(18) 0.19711(18) 0.0355(6) Uani 1 1 d . . . . .
O5 O 0.2538(2) 0.26096(19) -0.00030(18) 0.0375(6) Uani 1 1 d . . . . .
O6 O 0.3584(2) 0.2658(2) -0.2454(2) 0.0462(7) Uani 1 1 d . . . . .
O7 O 0.9227(4) 0.2290(3) 0.1895(2) 0.0783(11) Uani 1 1 d . . . . .
O8 O 0.9782(4) 0.3304(3) 0.2643(3) 0.0780(10) Uani 1 1 d . . . . .
O9 O 0.7595(3) 0.2687(3) 0.3037(3) 0.0857(12) Uani 1 1 d . . . . .
O10 O 0.8116(4) 0.6756(4) 0.5502(4) 0.1037(15) Uani 1 1 d . . . . .
O11 O 0.6297(5) 0.7514(3) 0.6056(5) 0.138(2) Uani 1 1 d . . . . .
O12 O 0.6776(7) 0.5951(4) 0.7116(3) 0.165(3) Uani 1 1 d . . . . .
O1W O 0.9058(2) -0.00871(19) 0.1525(2) 0.0442(6) Uani 1 1 d . . . . .
O2W O 1.0962(3) 0.2345(2) -0.1299(2) 0.0495(7) Uani 1 1 d . . . . .
O3W O 1.1712(3) 0.0355(2) 0.0036(2) 0.0551(8) Uani 1 1 d . . . . .
O4W O 0.9982(4) 0.3671(3) -0.0159(3) 0.0919(12) Uani 1 1 d . . . . .
O5W O 0.1598(3) 0.2238(3) 0.6599(3) 0.0799(11) Uani 1 1 d . . . . .
S1 S 0.89406(10) 0.25045(9) 0.27420(9) 0.0494(3) Uani 1 1 d . . . . .
S2 S 0.68128(10) 0.65776(7) 0.61569(8) 0.0454(3) Uani 1 1 d . . . . .
N1 N 0.4403(3) -0.0923(2) 0.3333(2) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.5021(3) 0.0714(2) 0.2656(2) 0.0329(7) Uani 1 1 d . . . . .
N3 N 0.2239(3) -0.0504(2) 0.3136(2) 0.0308(6) Uani 1 1 d . . . . .
N4 N 0.2854(3) 0.1128(2) 0.2444(2) 0.0308(6) Uani 1 1 d . . . . .
N5 N 0.5934(3) 0.2222(2) 0.1188(2) 0.0318(6) Uani 1 1 d . . . . .
N6 N 0.6833(2) 0.3032(2) -0.0402(2) 0.0298(6) Uani 1 1 d . . . . .
N7 N 0.3768(2) 0.2637(2) 0.0981(2) 0.0310(6) Uani 1 1 d . . . . .
N8 N 0.4644(2) 0.3296(2) -0.0624(2) 0.0312(6) Uani 1 1 d . . . . .
N9 N 0.7451(3) 0.2892(2) -0.1950(2) 0.0298(6) Uani 1 1 d . . . . .
N10 N 0.7796(3) 0.2066(2) -0.2906(2) 0.0308(6) Uani 1 1 d . . . . .
N11 N 0.5332(3) 0.3313(2) -0.2250(2) 0.0337(7) Uani 1 1 d . . . . .
N12 N 0.5712(3) 0.2560(2) -0.3264(2) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.5453(3) -0.0240(3) 0.2860(3) 0.0357(8) Uani 1 1 d . . . . .
C2 C 0.3211(3) -0.0448(3) 0.3592(2) 0.0310(8) Uani 1 1 d . . . . .
H2 H 0.285323 -0.069629 0.430369 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3636(3) 0.0692(3) 0.3116(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H 0.346441 0.098181 0.360204 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2057(3) 0.0417(3) 0.2465(2) 0.0291(7) Uani 1 1 d . . . . .
C5 C 0.5888(3) 0.1623(3) 0.2202(3) 0.0357(8) Uani 1 1 d . . . . .
H5A H 0.560408 0.204324 0.256339 0.043 Uiso 1 1 calc R U . . .
H5B H 0.675864 0.142340 0.224292 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2787(3) 0.2211(3) 0.1901(3) 0.0313(8) Uani 1 1 d . . . . .
H6A H 0.193659 0.233747 0.178289 0.038 Uiso 1 1 calc R U . . .
H6B H 0.286758 0.256132 0.229709 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6997(3) 0.2292(2) 0.0430(3) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.5046(3) 0.3011(3) 0.0872(3) 0.0300(8) Uani 1 1 d . . . . .
H8 H 0.499681 0.349533 0.117112 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5627(3) 0.3531(2) -0.0250(3) 0.0291(7) Uani 1 1 d . . . . .
H9 H 0.578123 0.426969 -0.048254 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3548(3) 0.2816(2) 0.0108(3) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.7782(3) 0.3310(3) -0.1343(3) 0.0330(8) Uani 1 1 d . . . . .
H11A H 0.786963 0.404904 -0.168537 0.040 Uiso 1 1 calc R U . . .
H11B H 0.862010 0.307510 -0.124283 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4628(3) 0.3811(3) -0.1641(3) 0.0346(8) Uani 1 1 d . . . . .
H12A H 0.373064 0.385545 -0.166545 0.041 Uiso 1 1 calc R U . . .
H12B H 0.500212 0.450262 -0.190785 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8110(3) 0.2125(2) -0.2139(2) 0.0279(7) Uani 1 1 d . . . . .
C14 C 0.6741(3) 0.3436(3) -0.2654(3) 0.0313(8) Uani 1 1 d . . . . .
H14 H 0.704261 0.415775 -0.301860 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6999(3) 0.2870(3) -0.3331(3) 0.0308(7) Uani 1 1 d . . . . .
H15 H 0.746119 0.332197 -0.400560 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4754(3) 0.2818(3) -0.2628(3) 0.0349(8) Uani 1 1 d . . . . .
C17 C 0.8490(3) 0.1433(3) -0.3375(3) 0.0300(7) Uani 1 1 d . . . . .
H17A H 0.929173 0.125230 -0.318827 0.036 Uiso 1 1 calc R U . . .
H17B H 0.872232 0.182677 -0.407902 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5443(3) 0.2009(3) -0.3784(3) 0.0353(8) Uani 1 1 d . . . . .
H18A H 0.602132 0.228662 -0.444502 0.042 Uiso 1 1 calc R U . . .
H18B H 0.455676 0.211644 -0.383049 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9237(3) 0.1379(3) 0.3665(3) 0.0429(9) Uani 1 1 d . . . . .
C20 C 1.0094(4) 0.1374(3) 0.4161(3) 0.0439(10) Uani 1 1 d . . . . .
H20 H 1.052680 0.198301 0.401584 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0341(3) 0.0456(3) 0.4896(3) 0.0387(9) Uani 1 1 d . . . . .
C22 C 0.8547(4) 0.0456(3) 0.3885(3) 0.0486(11) Uani 1 1 d . . . . .
H22 H 0.795138 0.046430 0.354922 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8767(4) -0.0434(3) 0.4589(3) 0.0462(10) Uani 1 1 d . . . . .
H23 H 0.831981 -0.103550 0.473130 0.055 Uiso 1 1 calc R U . . .
C24 C 0.5858(4) 0.5954(2) 0.5762(3) 0.0347(8) Uani 1 1 d . . . . .
C25 C 0.6443(3) 0.5528(3) 0.5129(3) 0.0352(8) Uani 1 1 d . . . . .
H25 H 0.734716 0.556414 0.490140 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5690(3) 0.5031(2) 0.4815(3) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.4495(4) 0.5888(3) 0.6137(3) 0.0389(9) Uani 1 1 d . . . . .
H27 H 0.410554 0.616694 0.658135 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3753(4) 0.5413(3) 0.5845(3) 0.0387(9) Uani 1 1 d . . . . .
H28 H 0.285111 0.537986 0.608832 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O7 2.522(3) . ?
Sr1 O5 2.541(2) 1_655 ?
Sr1 O4 2.558(2) 1_655 ?
Sr1 O2W 2.570(3) . ?
Sr1 O2 2.577(3) . ?
Sr1 O1W 2.598(3) . ?
Sr1 O3W 2.627(3) . ?
Sr1 O4W 2.641(3) . ?
O1 C1 1.213(4) . ?
O2 C7 1.218(4) . ?
O3 C13 1.213(4) . ?
O4 C4 1.233(4) . ?
O5 C10 1.217(4) . ?
O6 C16 1.221(4) . ?
O7 S1 1.428(3) . ?
O8 S1 1.440(3) . ?
O9 S1 1.427(3) . ?
O10 S2 1.445(4) . ?
O11 S2 1.387(4) . ?
O12 S2 1.383(5) . ?
S1 C19 1.750(5) . ?
S2 C24 1.780(4) . ?
N1 C1 1.362(4) . ?
N1 C2 1.445(4) . ?
N1 C18 1.445(4) 2_655 ?
N2 C1 1.357(5) . ?
N2 C5 1.449(4) . ?
N2 C3 1.452(4) . ?
N3 C4 1.351(4) . ?
N3 C2 1.441(4) . ?
N3 C17 1.448(4) 2_655 ?
N4 C4 1.361(4) . ?
N4 C3 1.441(4) . ?
N4 C6 1.444(4) . ?
N5 C7 1.368(4) . ?
N5 C5 1.445(5) . ?
N5 C8 1.448(4) . ?
N6 C7 1.347(4) . ?
N6 C11 1.443(4) . ?
N6 C9 1.446(4) . ?
N7 C10 1.366(5) . ?
N7 C6 1.432(4) . ?
N7 C8 1.444(4) . ?
N8 C10 1.364(4) . ?
N8 C12 1.453(4) . ?
N8 C9 1.457(4) . ?
N9 C13 1.363(4) . ?
N9 C11 1.442(4) . ?
N9 C14 1.443(4) . ?
N10 C13 1.368(4) . ?
N10 C15 1.437(4) . ?
N10 C17 1.443(4) . ?
N11 C16 1.361(5) . ?
N11 C12 1.444(4) . ?
N11 C14 1.454(4) . ?
N12 C16 1.365(4) . ?
N12 C18 1.439(5) . ?
N12 C15 1.440(4) . ?
C2 C3 1.533(5) . ?
C8 C9 1.544(5) . ?
C14 C15 1.543(5) . ?
C19 C20 1.356(6) . ?
C19 C22 1.428(6) . ?
C20 C21 1.416(6) . ?
C21 C23 1.403(6) 2_756 ?
C21 C21 1.417(7) 2_756 ?
C22 C23 1.359(6) . ?
C24 C25 1.362(5) . ?
C24 C27 1.405(5) . ?
C25 C26 1.412(5) . ?
C26 C28 1.407(5) 2_666 ?
C26 C26 1.422(7) 2_666 ?
C27 C28 1.358(5) . ?

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
O7 Sr1 O5 98.74(11) . 1_655 ?
O7 Sr1 O4 77.35(9) . 1_655 ?
O5 Sr1 O4 79.15(8) 1_655 1_655 ?
O7 Sr1 O2W 139.82(10) . . ?
O5 Sr1 O2W 75.32(8) 1_655 . ?
O4 Sr1 O2W 137.27(8) 1_655 . ?
O7 Sr1 O2 78.55(10) . . ?
O5 Sr1 O2 147.97(8) 1_655 . ?
O4 Sr1 O2 129.87(8) 1_655 . ?
O2W Sr1 O2 86.30(8) . . ?
O7 Sr1 O1W 93.36(12) . . ?
O5 Sr1 O1W 144.11(8) 1_655 . ?
O4 Sr1 O1W 70.72(8) 1_655 . ?
O2W Sr1 O1W 114.91(9) . . ?
O2 Sr1 O1W 67.59(8) . . ?
O7 Sr1 O3W 149.60(10) . . ?
O5 Sr1 O3W 82.08(9) 1_655 . ?
O4 Sr1 O3W 72.95(9) 1_655 . ?
O2W Sr1 O3W 70.06(9) . . ?
O2 Sr1 O3W 116.28(9) . . ?
O1W Sr1 O3W 70.94(9) . . ?
O7 Sr1 O4W 68.17(13) . . ?
O5 Sr1 O4W 72.58(11) 1_655 . ?
O4 Sr1 O4W 130.57(11) 1_655 . ?
O2W Sr1 O4W 72.24(12) . . ?
O2 Sr1 O4W 76.96(10) . . ?
O1W Sr1 O4W 142.80(11) . . ?
O3W Sr1 O4W 138.70(12) . . ?
C7 O2 Sr1 146.0(2) . . ?
C4 O4 Sr1 154.0(2) . 1_455 ?
C10 O5 Sr1 154.1(2) . 1_455 ?
S1 O7 Sr1 162.9(2) . . ?
O9 S1 O7 110.9(2) . . ?
O9 S1 O8 112.3(2) . . ?
O7 S1 O8 113.8(3) . . ?
O9 S1 C19 107.6(2) . . ?
O7 S1 C19 104.79(19) . . ?
O8 S1 C19 106.9(2) . . ?
O12 S2 O11 112.6(4) . . ?
O12 S2 O10 112.4(4) . . ?
O11 S2 O10 108.7(3) . . ?
O12 S2 C24 108.0(2) . . ?
O11 S2 C24 107.7(2) . . ?
O10 S2 C24 107.17(19) . . ?
C1 N1 C2 112.3(3) . . ?
C1 N1 C18 121.3(3) . 2_655 ?
C2 N1 C18 123.5(3) . 2_655 ?
C1 N2 C5 123.0(3) . . ?
C1 N2 C3 111.9(3) . . ?
C5 N2 C3 124.0(3) . . ?
C4 N3 C2 112.4(3) . . ?
C4 N3 C17 123.1(3) . 2_655 ?
C2 N3 C17 124.4(3) . 2_655 ?
C4 N4 C3 112.7(3) . . ?
C4 N4 C6 122.7(3) . . ?
C3 N4 C6 124.1(3) . . ?
C7 N5 C5 122.8(3) . . ?
C7 N5 C8 111.5(3) . . ?
C5 N5 C8 123.7(3) . . ?
C7 N6 C11 123.2(3) . . ?
C7 N6 C9 113.1(3) . . ?
C11 N6 C9 123.7(3) . . ?
C10 N7 C6 123.3(3) . . ?
C10 N7 C8 113.0(3) . . ?
C6 N7 C8 123.5(3) . . ?
C10 N8 C12 121.7(3) . . ?
C10 N8 C9 111.8(3) . . ?
C12 N8 C9 123.2(3) . . ?
C13 N9 C11 122.0(3) . . ?
C13 N9 C14 111.9(3) . . ?
C11 N9 C14 123.0(3) . . ?
C13 N10 C15 112.8(3) . . ?
C13 N10 C17 121.2(3) . . ?
C15 N10 C17 124.0(3) . . ?
C16 N11 C12 124.0(3) . . ?
C16 N11 C14 112.7(3) . . ?
C12 N11 C14 122.5(3) . . ?
C16 N12 C18 122.6(3) . . ?
C16 N12 C15 113.0(3) . . ?
C18 N12 C15 124.4(3) . . ?
O1 C1 N2 125.9(3) . . ?
O1 C1 N1 125.7(3) . . ?
N2 C1 N1 108.4(3) . . ?
N3 C2 N1 114.6(3) . . ?
N3 C2 C3 103.7(3) . . ?
N1 C2 C3 103.2(3) . . ?
N4 C3 N2 114.8(3) . . ?
N4 C3 C2 102.9(3) . . ?
N2 C3 C2 103.6(3) . . ?
O4 C4 N3 125.9(3) . . ?
O4 C4 N4 125.9(3) . . ?
N3 C4 N4 108.2(3) . . ?
N5 C5 N2 113.1(3) . . ?
N7 C6 N4 114.0(3) . . ?
O2 C7 N6 125.8(3) . . ?
O2 C7 N5 125.5(3) . . ?
N6 C7 N5 108.7(3) . . ?
N7 C8 N5 114.6(3) . . ?
N7 C8 C9 102.8(3) . . ?
N5 C8 C9 103.7(2) . . ?
N6 C9 N8 115.1(3) . . ?
N6 C9 C8 102.6(3) . . ?
N8 C9 C8 103.7(2) . . ?
O5 C10 N8 125.7(3) . . ?
O5 C10 N7 126.0(3) . . ?
N8 C10 N7 108.3(3) . . ?
N9 C11 N6 113.5(3) . . ?
N11 C12 N8 114.0(3) . . ?
O3 C13 N9 125.9(3) . . ?
O3 C13 N10 126.0(3) . . ?
N9 C13 N10 108.1(3) . . ?
N9 C14 N11 114.3(3) . . ?
N9 C14 C15 104.0(3) . . ?
N11 C14 C15 102.9(3) . . ?
N10 C15 N12 116.3(3) . . ?
N10 C15 C14 102.8(3) . . ?
N12 C15 C14 103.4(3) . . ?
O6 C16 N11 126.3(3) . . ?
O6 C16 N12 125.8(3) . . ?
N11 C16 N12 107.9(3) . . ?
N10 C17 N3 114.0(3) . 2_655 ?
N12 C18 N1 113.9(3) . 2_655 ?
C20 C19 C22 120.5(4) . . ?
C20 C19 S1 121.5(3) . . ?
C22 C19 S1 118.0(3) . . ?
C19 C20 C21 121.0(4) . . ?
C23 C21 C20 121.9(4) 2_756 . ?
C23 C21 C21 120.1(5) 2_756 2_756 ?
C20 C21 C21 118.0(4) . 2_756 ?
C23 C22 C19 119.5(4) . . ?
C22 C23 C21 120.8(4) . 2_756 ?
C25 C24 C27 120.9(3) . . ?
C25 C24 S2 120.4(3) . . ?
C27 C24 S2 118.7(3) . . ?
C24 C25 C26 120.6(3) . . ?
C28 C26 C25 122.8(3) 2_666 . ?
C28 C26 C26 118.5(4) 2_666 2_666 ?
C25 C26 C26 118.7(4) . 2_666 ?
C28 C27 C24 119.5(3) . . ?
C27 C28 C26 121.8(3) . 2_666 ?

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 O7 S1 O9 -160.7(8) . . . . ?
Sr1 O7 S1 O8 71.5(9) . . . . ?
Sr1 O7 S1 C19 -44.9(9) . . . . ?
C5 N2 C1 O1 -2.8(6) . . . . ?
C3 N2 C1 O1 -171.5(4) . . . . ?
C5 N2 C1 N1 176.6(3) . . . . ?
C3 N2 C1 N1 7.9(4) . . . . ?
C2 N1 C1 O1 171.0(4) . . . . ?
C18 N1 C1 O1 9.5(6) 2_655 . . . ?
C2 N1 C1 N2 -8.5(4) . . . . ?
C18 N1 C1 N2 -169.9(3) 2_655 . . . ?
C4 N3 C2 N1 -110.7(3) . . . . ?
C17 N3 C2 N1 70.5(4) 2_655 . . . ?
C4 N3 C2 C3 1.0(3) . . . . ?
C17 N3 C2 C3 -177.7(3) 2_655 . . . ?
C1 N1 C2 N3 117.6(3) . . . . ?
C18 N1 C2 N3 -81.5(4) 2_655 . . . ?
C1 N1 C2 C3 5.5(4) . . . . ?
C18 N1 C2 C3 166.5(3) 2_655 . . . ?
C4 N4 C3 N2 111.8(3) . . . . ?
C6 N4 C3 N2 -75.9(4) . . . . ?
C4 N4 C3 C2 0.0(3) . . . . ?
C6 N4 C3 C2 172.3(3) . . . . ?
C1 N2 C3 N4 -115.8(3) . . . . ?
C5 N2 C3 N4 75.7(4) . . . . ?
C1 N2 C3 C2 -4.4(4) . . . . ?
C5 N2 C3 C2 -172.9(3) . . . . ?
N3 C2 C3 N4 -0.6(3) . . . . ?
N1 C2 C3 N4 119.3(3) . . . . ?
N3 C2 C3 N2 -120.5(3) . . . . ?
N1 C2 C3 N2 -0.7(3) . . . . ?
Sr1 O4 C4 N3 -168.0(3) 1_455 . . . ?
Sr1 O4 C4 N4 13.6(7) 1_455 . . . ?
C2 N3 C4 O4 -179.7(3) . . . . ?
C17 N3 C4 O4 -0.9(5) 2_655 . . . ?
C2 N3 C4 N4 -1.1(4) . . . . ?
C17 N3 C4 N4 177.7(3) 2_655 . . . ?
C3 N4 C4 O4 179.3(3) . . . . ?
C6 N4 C4 O4 6.9(5) . . . . ?
C3 N4 C4 N3 0.7(4) . . . . ?
C6 N4 C4 N3 -171.7(3) . . . . ?
C7 N5 C5 N2 -109.2(3) . . . . ?
C8 N5 C5 N2 88.0(4) . . . . ?
C1 N2 C5 N5 105.8(4) . . . . ?
C3 N2 C5 N5 -86.9(4) . . . . ?
C10 N7 C6 N4 98.6(4) . . . . ?
C8 N7 C6 N4 -87.6(4) . . . . ?
C4 N4 C6 N7 -100.6(4) . . . . ?
C3 N4 C6 N7 87.8(4) . . . . ?
Sr1 O2 C7 N6 78.5(5) . . . . ?
Sr1 O2 C7 N5 -101.3(4) . . . . ?
C11 N6 C7 O2 -0.2(5) . . . . ?
C9 N6 C7 O2 -178.9(3) . . . . ?
C11 N6 C7 N5 179.6(3) . . . . ?
C9 N6 C7 N5 0.9(4) . . . . ?
C5 N5 C7 O2 10.2(5) . . . . ?
C8 N5 C7 O2 174.9(3) . . . . ?
C5 N5 C7 N6 -169.6(3) . . . . ?
C8 N5 C7 N6 -5.0(4) . . . . ?
C10 N7 C8 N5 -109.0(3) . . . . ?
C6 N7 C8 N5 76.7(4) . . . . ?
C10 N7 C8 C9 2.9(3) . . . . ?
C6 N7 C8 C9 -171.4(3) . . . . ?
C7 N5 C8 N7 117.9(3) . . . . ?
C5 N5 C8 N7 -77.6(4) . . . . ?
C7 N5 C8 C9 6.6(3) . . . . ?
C5 N5 C8 C9 171.1(3) . . . . ?
C7 N6 C9 N8 -108.8(3) . . . . ?
C11 N6 C9 N8 72.6(4) . . . . ?
C7 N6 C9 C8 3.1(3) . . . . ?
C11 N6 C9 C8 -175.6(3) . . . . ?
C10 N8 C9 N6 117.4(3) . . . . ?
C12 N8 C9 N6 -82.9(4) . . . . ?
C10 N8 C9 C8 6.2(3) . . . . ?
C12 N8 C9 C8 166.0(3) . . . . ?
N7 C8 C9 N6 -125.3(3) . . . . ?
N5 C8 C9 N6 -5.5(3) . . . . ?
N7 C8 C9 N8 -5.2(3) . . . . ?
N5 C8 C9 N8 114.5(3) . . . . ?
Sr1 O5 C10 N8 164.7(3) 1_455 . . . ?
Sr1 O5 C10 N7 -17.6(7) 1_455 . . . ?
C12 N8 C10 O5 13.4(5) . . . . ?
C9 N8 C10 O5 173.5(3) . . . . ?
C12 N8 C10 N7 -164.7(3) . . . . ?
C9 N8 C10 N7 -4.7(4) . . . . ?
C6 N7 C10 O5 -2.9(5) . . . . ?
C8 N7 C10 O5 -177.2(3) . . . . ?
C6 N7 C10 N8 175.2(3) . . . . ?
C8 N7 C10 N8 0.9(4) . . . . ?
C13 N9 C11 N6 -108.5(3) . . . . ?
C14 N9 C11 N6 92.8(4) . . . . ?
C7 N6 C11 N9 101.4(4) . . . . ?
C9 N6 C11 N9 -80.1(4) . . . . ?
C16 N11 C12 N8 109.8(4) . . . . ?
C14 N11 C12 N8 -80.8(4) . . . . ?
C10 N8 C12 N11 -110.9(3) . . . . ?
C9 N8 C12 N11 91.3(4) . . . . ?
C11 N9 C13 O3 13.9(5) . . . . ?
C14 N9 C13 O3 174.7(3) . . . . ?
C11 N9 C13 N10 -165.5(3) . . . . ?
C14 N9 C13 N10 -4.8(4) . . . . ?
C15 N10 C13 O3 -173.6(3) . . . . ?
C17 N10 C13 O3 -9.1(5) . . . . ?
C15 N10 C13 N9 5.8(4) . . . . ?
C17 N10 C13 N9 170.3(3) . . . . ?
C13 N9 C14 N11 113.4(3) . . . . ?
C11 N9 C14 N11 -86.0(4) . . . . ?
C13 N9 C14 C15 2.0(3) . . . . ?
C11 N9 C14 C15 162.6(3) . . . . ?
C16 N11 C14 N9 -115.3(3) . . . . ?
C12 N11 C14 N9 74.2(4) . . . . ?
C16 N11 C14 C15 -3.2(4) . . . . ?
C12 N11 C14 C15 -173.8(3) . . . . ?
C13 N10 C15 N12 -116.6(3) . . . . ?
C17 N10 C15 N12 79.4(4) . . . . ?
C13 N10 C15 C14 -4.4(3) . . . . ?
C17 N10 C15 C14 -168.4(3) . . . . ?
C16 N12 C15 N10 109.3(3) . . . . ?
C18 N12 C15 N10 -68.9(4) . . . . ?
C16 N12 C15 C14 -2.5(4) . . . . ?
C18 N12 C15 C14 179.2(3) . . . . ?
N9 C14 C15 N10 1.3(3) . . . . ?
N11 C14 C15 N10 -118.1(3) . . . . ?
N9 C14 C15 N12 122.8(3) . . . . ?
N11 C14 C15 N12 3.3(3) . . . . ?
C12 N11 C16 O6 -5.8(6) . . . . ?
C14 N11 C16 O6 -176.2(3) . . . . ?
C12 N11 C16 N12 172.2(3) . . . . ?
C14 N11 C16 N12 1.8(4) . . . . ?
C18 N12 C16 O6 -3.1(6) . . . . ?
C15 N12 C16 O6 178.6(3) . . . . ?
C18 N12 C16 N11 178.9(3) . . . . ?
C15 N12 C16 N11 0.6(4) . . . . ?
C13 N10 C17 N3 105.9(3) . . . 2_655 ?
C15 N10 C17 N3 -91.4(4) . . . 2_655 ?
C16 N12 C18 N1 -97.7(4) . . . 2_655 ?
C15 N12 C18 N1 80.4(4) . . . 2_655 ?
O9 S1 C19 C20 -118.8(3) . . . . ?
O7 S1 C19 C20 123.1(3) . . . . ?
O8 S1 C19 C20 2.0(4) . . . . ?
O9 S1 C19 C22 61.2(3) . . . . ?
O7 S1 C19 C22 -56.9(3) . . . . ?
O8 S1 C19 C22 -178.0(3) . . . . ?
C22 C19 C20 C21 1.0(5) . . . . ?
S1 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C23 179.4(3) . . . 2_756 ?
C19 C20 C21 C21 -0.5(6) . . . 2_756 ?
C20 C19 C22 C23 -0.9(5) . . . . ?
S1 C19 C22 C23 179.2(3) . . . . ?
C19 C22 C23 C21 0.2(6) . . . 2_756 ?
O12 S2 C24 C25 -106.2(5) . . . . ?
O11 S2 C24 C25 131.9(4) . . . . ?
O10 S2 C24 C25 15.2(4) . . . . ?
O12 S2 C24 C27 72.1(5) . . . . ?
O11 S2 C24 C27 -49.7(4) . . . . ?
O10 S2 C24 C27 -166.5(3) . . . . ?
C27 C24 C25 C26 1.6(5) . . . . ?
S2 C24 C25 C26 179.9(3) . . . . ?
C24 C25 C26 C28 179.4(3) . . . 2_666 ?
C24 C25 C26 C26 -1.0(6) . . . 2_666 ?
C25 C24 C27 C28 -1.6(6) . . . . ?
S2 C24 C27 C28 -179.9(3) . . . . ?
C24 C27 C28 C26 0.9(6) . . . 2_666 ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.071

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 257 83 ' '
2 0.500 0.000 0.000 91 16 ' '
3 0.500 0.000 0.500 44 18 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1986740'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C28 H24 N12 O17 S2 Sr'
_chemical_formula_weight         952.33

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.770(5)
_cell_length_b                   14.128(5)
_cell_length_c                   15.073(5)
_cell_angle_alpha                110.391(5)
_cell_angle_beta                 107.230(5)
_cell_angle_gamma                101.991(5)
_cell_volume                     1925.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2188
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      24.11

_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.598
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.795
_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_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10886
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.574
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             6762
_reflns_number_gt                4779
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0630P)²+0.3028P] 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         6762
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.87443(4) 0.55402(3) 0.32401(3) 0.02894(14) Uani 1 1 d . . . . .
O1 O 0.6136(3) 0.4884(2) 0.2317(2) 0.0371(8) Uani 1 1 d . . . . .
O2 O 0.8033(3) 0.7049(2) 0.4338(2) 0.0351(7) Uani 1 1 d . . . . .
O3 O 0.9625(3) 0.7047(3) 0.6676(2) 0.0402(8) Uani 1 1 d . . . . .
O4 O 0.1077(3) 0.5426(2) 0.3138(2) 0.0359(7) Uani 1 1 d . . . . .
O5 O 0.3246(3) 0.7859(3) 0.5297(3) 0.0421(8) Uani 1 1 d . . . . .
O6 O 0.4587(3) 0.7727(3) 0.7553(3) 0.0484(9) Uani 1 1 d . . . . .
O7 O 0.9505(4) 0.7175(2) 0.2932(3) 0.0526(10) Uani 1 1 d . . . . .
O8 O 0.8534(4) 0.7787(3) 0.1677(3) 0.0527(9) Uani 1 1 d . . . . .
O9 O 1.0978(3) 0.8602(2) 0.2801(3) 0.0413(8) Uani 1 1 d . . . . .
O10 O 0.5971(5) 0.2732(3) 0.9814(3) 0.0756(13) Uani 1 1 d . . . . .
O11 O 0.7737(4) 0.2218(4) 0.9292(4) 0.0855(15) Uani 1 1 d . . . . .
O12 O 0.5331(4) 0.1295(3) 0.8162(3) 0.0529(9) Uani 1 1 d . . . . .
O1W O 1.0780(3) 0.6634(3) 0.5078(3) 0.0466(9) Uani 1 1 d . . . . .
O2W O 0.8217(5) 0.5021(3) 0.4618(3) 0.0745(12) Uani 1 1 d . . . . .
O3W O 0.7974(4) 0.3466(3) 0.2532(3) 0.0545(10) Uani 1 1 d . . . . .
O4W O 0.8209(4) 0.4815(3) 0.1246(3) 0.0665(11) Uani 1 1 d . . . . .
O5W O 0.0125(5) 0.8664(3) 0.0764(3) 0.0798(13) Uani 1 1 d . . . . .
S1 S 0.95872(13) 0.80669(9) 0.26765(10) 0.0362(3) Uani 1 1 d . . . . .
S2 S 0.63245(15) 0.18678(10) 0.92189(10) 0.0466(3) Uani 1 1 d . . . . .
C1 C 0.4983(4) 0.4956(3) 0.2085(3) 0.0264(9) Uani 1 1 d . . . . .
C2 C 0.2585(4) 0.4480(3) 0.1392(3) 0.0277(9) Uani 1 1 d . . . . .
H2 H 0.206446 0.415236 0.064098 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3256(4) 0.5714(3) 0.1844(3) 0.0253(9) Uani 1 1 d . . . . .
H3 H 0.296893 0.597396 0.131902 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1780(4) 0.5314(3) 0.2632(3) 0.0272(10) Uani 1 1 d . . . . .
C5 C 0.5793(4) 0.6927(3) 0.2641(3) 0.0300(10) Uani 1 1 d . . . . .
H5A H 0.546809 0.732721 0.227120 0.036 Uiso 1 1 calc R U . . .
H5B H 0.660367 0.681532 0.253008 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2961(4) 0.7242(3) 0.3194(4) 0.0327(10) Uani 1 1 d . . . . .
H6A H 0.217447 0.729312 0.337180 0.039 Uiso 1 1 calc R U . . .
H6B H 0.297318 0.757391 0.273011 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7307(4) 0.7597(3) 0.4482(3) 0.0261(9) Uani 1 1 d . . . . .
C8 C 0.5560(4) 0.8328(3) 0.4146(3) 0.0294(10) Uani 1 1 d . . . . .
H8 H 0.553315 0.882823 0.383157 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6503(4) 0.8914(3) 0.5317(3) 0.0263(9) Uani 1 1 d . . . . .
H9 H 0.695831 0.968339 0.554318 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4244(5) 0.8112(3) 0.5090(4) 0.0300(10) Uani 1 1 d . . . . .
C11 C 0.8717(4) 0.8723(3) 0.6331(3) 0.0299(10) Uani 1 1 d . . . . .
H11A H 0.902760 0.950148 0.669714 0.036 Uiso 1 1 calc R U . . .
H11B H 0.944824 0.853715 0.613937 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5926(5) 0.9181(3) 0.6889(3) 0.0322(10) Uani 1 1 d . . . . .
H12A H 0.510517 0.923254 0.701552 0.039 Uiso 1 1 calc R U . . .
H12B H 0.658791 0.990697 0.720352 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9014(4) 0.7500(3) 0.7165(3) 0.0281(10) Uani 1 1 d . . . . .
C14 C 0.7984(4) 0.8740(3) 0.7801(3) 0.0291(10) Uani 1 1 d . . . . .
H14 H 0.853645 0.950326 0.824618 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8123(4) 0.8066(3) 0.8412(3) 0.0285(10) Uani 1 1 d . . . . .
H15 H 0.870616 0.852242 0.914701 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5813(5) 0.7934(3) 0.7722(3) 0.0307(10) Uani 1 1 d . . . . .
C17 C 0.9311(4) 0.6671(3) 0.8356(3) 0.0277(10) Uani 1 1 d . . . . .
H17A H 0.973749 0.706608 0.910372 0.033 Uiso 1 1 calc R U . . .
H17B H 1.003582 0.653960 0.812504 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6325(5) 0.6977(3) 0.8784(3) 0.0315(10) Uani 1 1 d . . . . .
H18A H 0.543565 0.699803 0.879646 0.038 Uiso 1 1 calc R U . . .
H18B H 0.700276 0.732609 0.949385 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0122(4) 0.9556(3) 0.4661(3) 0.0275(10) Uani 1 1 d . . . . .
C20 C 0.9221(4) 0.9043(3) 0.3587(3) 0.0286(10) Uani 1 1 d . . . . .
C21 C 0.8149(5) 0.9370(3) 0.3208(4) 0.0340(11) Uani 1 1 d . . . . .
H21 H 0.756897 0.901947 0.250883 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7933(5) 1.0241(4) 0.3886(4) 0.0379(11) Uani 1 1 d . . . . .
H22 H 0.720786 1.046232 0.362825 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8778(5) 1.0761(4) 0.4915(4) 0.0341(11) Uani 1 1 d . . . . .
H23 H 0.862322 1.133782 0.534532 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7439(6) 0.0005(5) 1.0601(4) 0.0566(15) Uani 1 1 d . . . . .
H24 H 0.825459 -0.011574 1.086849 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7441(6) 0.0750(5) 1.0183(4) 0.0567(15) Uani 1 1 d . . . . .
H25 H 0.826278 0.112319 1.018447 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6264(5) 0.0936(4) 0.9778(4) 0.0411(12) Uani 1 1 d . . . . .
C27 C 0.4985(5) 0.0371(4) 0.9776(4) 0.0386(11) Uani 1 1 d . . . . .
C28 C 0.3737(5) 0.0537(4) 0.9383(4) 0.0476(13) Uani 1 1 d . . . . .
H28 H 0.371966 0.103130 0.910629 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3769(3) 0.4134(3) 0.1671(3) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.4722(3) 0.5889(3) 0.2212(3) 0.0276(8) Uani 1 1 d . . . . .
N3 N 0.1683(3) 0.4352(3) 0.1922(3) 0.0281(8) Uani 1 1 d . . . . .
N4 N 0.2767(3) 0.6121(3) 0.2657(3) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.6196(4) 0.7567(3) 0.3736(3) 0.0289(8) Uani 1 1 d . . . . .
N6 N 0.7496(3) 0.8361(3) 0.5402(3) 0.0281(8) Uani 1 1 d . . . . .
N7 N 0.4218(3) 0.7842(3) 0.4127(3) 0.0315(9) Uani 1 1 d . . . . .
N8 N 0.5555(4) 0.8731(3) 0.5797(3) 0.0294(8) Uani 1 1 d . . . . .
N9 N 0.8507(4) 0.8269(3) 0.7026(3) 0.0308(8) Uani 1 1 d . . . . .
N10 N 0.8758(4) 0.7332(3) 0.7941(3) 0.0283(8) Uani 1 1 d . . . . .
N11 N 0.6526(4) 0.8571(3) 0.7396(3) 0.0324(9) Uani 1 1 d . . . . .
N12 N 0.6707(4) 0.7572(3) 0.8250(3) 0.0315(8) 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
Sr1 O1 2.528(3) . ?
Sr1 O7 2.531(3) . ?
Sr1 O3W 2.589(3) . ?
Sr1 O4 2.596(3) 1_655 ?
Sr1 O2W 2.600(4) . ?
Sr1 O2 2.615(3) . ?
Sr1 O1W 2.623(4) . ?
Sr1 O4W 2.645(4) . ?
O1 C1 1.222(5) . ?
O2 C7 1.223(5) . ?
O3 C13 1.232(5) . ?
O4 C4 1.220(5) . ?
O5 C10 1.223(5) . ?
O6 C16 1.217(5) . ?
O7 S1 1.434(3) . ?
O8 S1 1.449(4) . ?
O9 S1 1.454(3) . ?
O10 S2 1.440(4) . ?
O11 S2 1.456(4) . ?
O12 S2 1.439(4) . ?
S1 C20 1.780(4) . ?
S2 C26 1.794(5) . ?
C1 N1 1.353(5) . ?
C1 N2 1.365(5) . ?
C2 N3 1.450(5) . ?
C2 N1 1.459(5) . ?
C2 C3 1.544(6) . ?
C3 N2 1.444(5) . ?
C3 N4 1.458(5) . ?
C4 N3 1.366(5) . ?
C4 N4 1.368(5) . ?
C5 N2 1.446(5) . ?
C5 N5 1.450(5) . ?
C6 N4 1.441(5) . ?
C6 N7 1.446(5) . ?
C7 N6 1.351(5) . ?
C7 N5 1.359(5) . ?
C8 N5 1.448(5) . ?
C8 N7 1.452(5) . ?
C8 C9 1.549(6) . ?
C9 N8 1.446(5) . ?
C9 N6 1.451(5) . ?
C10 N8 1.357(6) . ?
C10 N7 1.357(5) . ?
C11 N6 1.444(5) . ?
C11 N9 1.452(5) . ?
C12 N8 1.431(5) . ?
C12 N11 1.464(5) . ?
C13 N9 1.362(5) . ?
C13 N10 1.363(5) . ?
C14 N11 1.439(5) . ?
C14 N9 1.458(5) . ?
C14 C15 1.538(6) . ?
C15 N12 1.446(5) . ?
C15 N10 1.454(5) . ?
C16 N12 1.363(5) . ?
C16 N11 1.374(5) . ?
C17 N10 1.427(5) . ?
C17 N3 1.443(5) 2_666 ?
C18 N12 1.431(5) . ?
C18 N1 1.444(5) 2_666 ?
C19 C23 1.409(6) 2_776 ?
C19 C20 1.430(6) . ?
C19 C19 1.446(8) 2_776 ?
C20 C21 1.374(6) . ?
C21 C22 1.413(6) . ?
C22 C23 1.366(6) . ?
C24 C28 1.349(7) 2_657 ?
C24 C25 1.401(7) . ?
C25 C26 1.356(7) . ?
C26 C27 1.440(7) . ?
C27 C28 1.404(7) . ?
C27 C27 1.432(9) 2_657 ?

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 Sr1 O7 102.36(11) . . ?
O1 Sr1 O3W 75.25(10) . . ?
O7 Sr1 O3W 147.50(12) . . ?
O1 Sr1 O4 147.32(10) . 1_655 ?
O7 Sr1 O4 80.73(11) . 1_655 ?
O3W Sr1 O4 84.92(10) . 1_655 ?
O1 Sr1 O2W 84.26(13) . . ?
O7 Sr1 O2W 140.77(12) . . ?
O3W Sr1 O2W 71.72(13) . . ?
O4 Sr1 O2W 114.10(12) 1_655 . ?
O1 Sr1 O2 76.01(10) . . ?
O7 Sr1 O2 72.04(10) . . ?
O3W Sr1 O2 135.53(10) . . ?
O4 Sr1 O2 134.03(9) 1_655 . ?
O2W Sr1 O2 72.28(11) . . ?
O1 Sr1 O1W 142.61(10) . . ?
O7 Sr1 O1W 86.43(12) . . ?
O3W Sr1 O1W 115.52(11) . . ?
O4 Sr1 O1W 69.59(10) 1_655 . ?
O2W Sr1 O1W 67.60(13) . . ?
O2 Sr1 O1W 72.35(10) . . ?
O1 Sr1 O4W 74.05(11) . . ?
O7 Sr1 O4W 73.43(12) . . ?
O3W Sr1 O4W 74.84(12) . . ?
O4 Sr1 O4W 75.84(12) 1_655 . ?
O2W Sr1 O4W 143.78(13) . . ?
O2 Sr1 O4W 127.36(12) . . ?
O1W Sr1 O4W 142.31(11) . . ?
C1 O1 Sr1 156.5(3) . . ?
C7 O2 Sr1 155.3(3) . . ?
C4 O4 Sr1 148.6(3) . 1_455 ?
S1 O7 Sr1 166.2(2) . . ?
O7 S1 O8 112.8(2) . . ?
O7 S1 O9 112.3(2) . . ?
O8 S1 O9 113.1(2) . . ?
O7 S1 C20 107.1(2) . . ?
O8 S1 C20 105.2(2) . . ?
O9 S1 C20 105.65(19) . . ?
O12 S2 O10 111.7(2) . . ?
O12 S2 O11 111.8(3) . . ?
O10 S2 O11 112.9(3) . . ?
O12 S2 C26 107.3(2) . . ?
O10 S2 C26 106.9(2) . . ?
O11 S2 C26 105.7(2) . . ?
O1 C1 N1 125.8(4) . . ?
O1 C1 N2 125.1(4) . . ?
N1 C1 N2 109.2(3) . . ?
N3 C2 N1 114.6(3) . . ?
N3 C2 C3 103.2(3) . . ?
N1 C2 C3 103.4(3) . . ?
N2 C3 N4 114.5(3) . . ?
N2 C3 C2 103.1(3) . . ?
N4 C3 C2 103.5(3) . . ?
O4 C4 N3 125.1(4) . . ?
O4 C4 N4 126.3(4) . . ?
N3 C4 N4 108.5(3) . . ?
N2 C5 N5 114.0(3) . . ?
N4 C6 N7 114.2(3) . . ?
O2 C7 N6 126.1(4) . . ?
O2 C7 N5 125.6(4) . . ?
N6 C7 N5 108.2(3) . . ?
N5 C8 N7 114.6(3) . . ?
N5 C8 C9 103.1(3) . . ?
N7 C8 C9 102.8(3) . . ?
N8 C9 N6 115.0(3) . . ?
N8 C9 C8 103.5(3) . . ?
N6 C9 C8 102.6(3) . . ?
O5 C10 N8 125.0(4) . . ?
O5 C10 N7 125.9(4) . . ?
N8 C10 N7 109.1(4) . . ?
N6 C11 N9 114.1(3) . . ?
N8 C12 N11 114.6(3) . . ?
O3 C13 N9 125.2(4) . . ?
O3 C13 N10 125.8(4) . . ?
N9 C13 N10 109.0(3) . . ?
N11 C14 N9 114.9(4) . . ?
N11 C14 C15 104.3(3) . . ?
N9 C14 C15 102.9(3) . . ?
N12 C15 N10 115.6(3) . . ?
N12 C15 C14 103.0(3) . . ?
N10 C15 C14 104.1(3) . . ?
O6 C16 N12 126.5(4) . . ?
O6 C16 N11 125.2(4) . . ?
N12 C16 N11 108.3(4) . . ?
N10 C17 N3 115.1(3) . 2_666 ?
N12 C18 N1 113.9(3) . 2_666 ?
C23 C19 C20 123.5(4) 2_776 . ?
C23 C19 C19 118.8(5) 2_776 2_776 ?
C20 C19 C19 117.7(5) . 2_776 ?
C21 C20 C19 121.5(4) . . ?
C21 C20 S1 117.6(4) . . ?
C19 C20 S1 120.4(3) . . ?
C20 C21 C22 119.7(4) . . ?
C23 C22 C21 120.7(4) . . ?
C22 C23 C19 121.5(4) . 2_776 ?
C28 C24 C25 120.6(5) 2_657 . ?
C26 C25 C24 121.0(5) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 S2 118.8(4) . . ?
C27 C26 S2 120.9(4) . . ?
C28 C27 C27 119.2(6) . 2_657 ?
C28 C27 C26 123.1(4) . . ?
C27 C27 C26 117.7(5) 2_657 . ?
C24 C28 C27 121.3(5) 2_657 . ?
C1 N1 C18 121.8(3) . 2_666 ?
C1 N1 C2 111.5(3) . . ?
C18 N1 C2 122.8(3) 2_666 . ?
C1 N2 C3 112.2(3) . . ?
C1 N2 C5 123.7(3) . . ?
C3 N2 C5 124.1(3) . . ?
C4 N3 C17 124.0(3) . 2_666 ?
C4 N3 C2 112.5(3) . . ?
C17 N3 C2 123.2(3) 2_666 . ?
C4 N4 C6 122.5(3) . . ?
C4 N4 C3 111.6(3) . . ?
C6 N4 C3 123.3(3) . . ?
C7 N5 C8 112.7(3) . . ?
C7 N5 C5 123.1(3) . . ?
C8 N5 C5 123.8(4) . . ?
C7 N6 C11 122.4(3) . . ?
C7 N6 C9 113.2(3) . . ?
C11 N6 C9 123.3(3) . . ?
C10 N7 C6 123.4(4) . . ?
C10 N7 C8 112.3(3) . . ?
C6 N7 C8 124.0(3) . . ?
C10 N8 C12 123.2(4) . . ?
C10 N8 C9 112.2(4) . . ?
C12 N8 C9 124.6(4) . . ?
C13 N9 C11 123.8(3) . . ?
C13 N9 C14 112.2(3) . . ?
C11 N9 C14 122.9(3) . . ?
C13 N10 C17 122.4(3) . . ?
C13 N10 C15 111.6(3) . . ?
C17 N10 C15 124.8(3) . . ?
C16 N11 C14 111.6(3) . . ?
C16 N11 C12 123.4(4) . . ?
C14 N11 C12 123.8(3) . . ?
C16 N12 C18 122.3(4) . . ?
C16 N12 C15 112.4(3) . . ?
C18 N12 C15 123.8(4) . . ?

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 O7 S1 O8 -46.8(9) . . . . ?
Sr1 O7 S1 O9 -176.0(8) . . . . ?
Sr1 O7 S1 C20 68.4(9) . . . . ?
Sr1 O1 C1 N1 -158.9(5) . . . . ?
Sr1 O1 C1 N2 20.5(10) . . . . ?
N3 C2 C3 N2 125.9(3) . . . . ?
N1 C2 C3 N2 6.2(4) . . . . ?
N3 C2 C3 N4 6.3(4) . . . . ?
N1 C2 C3 N4 -113.4(3) . . . . ?
Sr1 O4 C4 N3 -80.3(7) 1_455 . . . ?
Sr1 O4 C4 N4 98.1(6) 1_455 . . . ?
Sr1 O2 C7 N6 176.5(4) . . . . ?
Sr1 O2 C7 N5 -6.1(9) . . . . ?
N5 C8 C9 N8 -122.5(3) . . . . ?
N7 C8 C9 N8 -3.1(4) . . . . ?
N5 C8 C9 N6 -2.5(4) . . . . ?
N7 C8 C9 N6 116.9(3) . . . . ?
N11 C14 C15 N12 1.5(4) . . . . ?
N9 C14 C15 N12 -118.7(3) . . . . ?
N11 C14 C15 N10 122.6(3) . . . . ?
N9 C14 C15 N10 2.3(4) . . . . ?
C23 C19 C20 C21 179.2(4) 2_776 . . . ?
C19 C19 C20 C21 -0.6(7) 2_776 . . . ?
C23 C19 C20 S1 -8.6(6) 2_776 . . . ?
C19 C19 C20 S1 171.6(4) 2_776 . . . ?
O7 S1 C20 C21 -123.5(4) . . . . ?
O8 S1 C20 C21 -3.3(4) . . . . ?
O9 S1 C20 C21 116.5(3) . . . . ?
O7 S1 C20 C19 64.0(4) . . . . ?
O8 S1 C20 C19 -175.8(3) . . . . ?
O9 S1 C20 C19 -56.0(4) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
S1 C20 C21 C22 -171.7(3) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C21 C22 C23 C19 -0.7(7) . . . 2_776 ?
C28 C24 C25 C26 -0.6(9) 2_657 . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C24 C25 C26 S2 -178.0(4) . . . . ?
O12 S2 C26 C25 122.0(5) . . . . ?
O10 S2 C26 C25 -118.0(5) . . . . ?
O11 S2 C26 C25 2.5(5) . . . . ?
O12 S2 C26 C27 -56.4(4) . . . . ?
O10 S2 C26 C27 63.5(5) . . . . ?
O11 S2 C26 C27 -175.9(4) . . . . ?
C25 C26 C27 C28 179.0(5) . . . . ?
S2 C26 C27 C28 -2.6(7) . . . . ?
C25 C26 C27 C27 0.7(8) . . . 2_657 ?
S2 C26 C27 C27 179.1(5) . . . 2_657 ?
C27 C27 C28 C24 -1.5(9) 2_657 . . 2_657 ?
C26 C27 C28 C24 -179.7(5) . . . 2_657 ?
O1 C1 N1 C18 -15.9(7) . . . 2_666 ?
N2 C1 N1 C18 164.6(4) . . . 2_666 ?
O1 C1 N1 C2 -174.1(4) . . . . ?
N2 C1 N1 C2 6.3(5) . . . . ?
N3 C2 N1 C1 -119.4(4) . . . . ?
C3 C2 N1 C1 -7.8(4) . . . . ?
N3 C2 N1 C18 82.6(5) . . . 2_666 ?
C3 C2 N1 C18 -165.8(3) . . . 2_666 ?
O1 C1 N2 C3 178.6(4) . . . . ?
N1 C1 N2 C3 -1.8(5) . . . . ?
O1 C1 N2 C5 0.2(6) . . . . ?
N1 C1 N2 C5 179.8(4) . . . . ?
N4 C3 N2 C1 108.7(4) . . . . ?
C2 C3 N2 C1 -3.0(4) . . . . ?
N4 C3 N2 C5 -72.9(5) . . . . ?
C2 C3 N2 C5 175.4(4) . . . . ?
N5 C5 N2 C1 -96.5(4) . . . . ?
N5 C5 N2 C3 85.3(5) . . . . ?
O4 C4 N3 C17 2.4(7) . . . 2_666 ?
N4 C4 N3 C17 -176.2(4) . . . 2_666 ?
O4 C4 N3 C2 176.0(4) . . . . ?
N4 C4 N3 C2 -2.6(5) . . . . ?
N1 C2 N3 C4 109.1(4) . . . . ?
C3 C2 N3 C4 -2.6(4) . . . . ?
N1 C2 N3 C17 -77.3(5) . . . 2_666 ?
C3 C2 N3 C17 171.1(4) . . . 2_666 ?
O4 C4 N4 C6 -9.3(7) . . . . ?
N3 C4 N4 C6 169.3(4) . . . . ?
O4 C4 N4 C3 -171.4(4) . . . . ?
N3 C4 N4 C3 7.2(5) . . . . ?
N7 C6 N4 C4 108.7(4) . . . . ?
N7 C6 N4 C3 -91.3(5) . . . . ?
N2 C3 N4 C4 -119.9(4) . . . . ?
C2 C3 N4 C4 -8.4(4) . . . . ?
N2 C3 N4 C6 78.1(5) . . . . ?
C2 C3 N4 C6 -170.4(4) . . . . ?
O2 C7 N5 C8 -178.8(4) . . . . ?
N6 C7 N5 C8 -1.0(5) . . . . ?
O2 C7 N5 C5 -5.2(6) . . . . ?
N6 C7 N5 C5 172.6(3) . . . . ?
N7 C8 N5 C7 -108.7(4) . . . . ?
C9 C8 N5 C7 2.3(4) . . . . ?
N7 C8 N5 C5 77.7(5) . . . . ?
C9 C8 N5 C5 -171.3(3) . . . . ?
N2 C5 N5 C7 96.2(5) . . . . ?
N2 C5 N5 C8 -90.9(5) . . . . ?
O2 C7 N6 C11 8.1(6) . . . . ?
N5 C7 N6 C11 -169.7(3) . . . . ?
O2 C7 N6 C9 176.9(4) . . . . ?
N5 C7 N6 C9 -0.9(4) . . . . ?
N9 C11 N6 C7 -101.7(4) . . . . ?
N9 C11 N6 C9 90.6(5) . . . . ?
N8 C9 N6 C7 113.8(4) . . . . ?
C8 C9 N6 C7 2.2(4) . . . . ?
N8 C9 N6 C11 -77.4(5) . . . . ?
C8 C9 N6 C11 170.9(3) . . . . ?
O5 C10 N7 C6 2.7(7) . . . . ?
N8 C10 N7 C6 -175.9(3) . . . . ?
O5 C10 N7 C8 176.1(4) . . . . ?
N8 C10 N7 C8 -2.5(5) . . . . ?
N4 C6 N7 C10 -102.1(4) . . . . ?
N4 C6 N7 C8 85.2(5) . . . . ?
N5 C8 N7 C10 114.6(4) . . . . ?
C9 C8 N7 C10 3.5(4) . . . . ?
N5 C8 N7 C6 -72.0(5) . . . . ?
C9 C8 N7 C6 176.9(3) . . . . ?
O5 C10 N8 C12 -0.9(6) . . . . ?
N7 C10 N8 C12 177.8(3) . . . . ?
O5 C10 N8 C9 -178.4(4) . . . . ?
N7 C10 N8 C9 0.2(5) . . . . ?
N11 C12 N8 C10 98.3(5) . . . . ?
N11 C12 N8 C9 -84.5(5) . . . . ?
N6 C9 N8 C10 -109.2(4) . . . . ?
C8 C9 N8 C10 1.9(4) . . . . ?
N6 C9 N8 C12 73.3(5) . . . . ?
C8 C9 N8 C12 -175.6(3) . . . . ?
O3 C13 N9 C11 -5.1(7) . . . . ?
N10 C13 N9 C11 173.8(4) . . . . ?
O3 C13 N9 C14 -173.3(4) . . . . ?
N10 C13 N9 C14 5.6(5) . . . . ?
N6 C11 N9 C13 106.9(5) . . . . ?
N6 C11 N9 C14 -86.2(5) . . . . ?
N11 C14 N9 C13 -117.5(4) . . . . ?
C15 C14 N9 C13 -4.9(5) . . . . ?
N11 C14 N9 C11 74.2(5) . . . . ?
C15 C14 N9 C11 -173.2(4) . . . . ?
O3 C13 N10 C17 6.8(7) . . . . ?
N9 C13 N10 C17 -172.1(4) . . . . ?
O3 C13 N10 C15 175.0(4) . . . . ?
N9 C13 N10 C15 -3.9(5) . . . . ?
N3 C17 N10 C13 -107.7(4) 2_666 . . . ?
N3 C17 N10 C15 85.6(5) 2_666 . . . ?
N12 C15 N10 C13 113.0(4) . . . . ?
C14 C15 N10 C13 0.8(4) . . . . ?
N12 C15 N10 C17 -79.1(5) . . . . ?
C14 C15 N10 C17 168.7(4) . . . . ?
O6 C16 N11 C14 174.6(4) . . . . ?
N12 C16 N11 C14 -6.0(5) . . . . ?
O6 C16 N11 C12 6.7(7) . . . . ?
N12 C16 N11 C12 -173.9(4) . . . . ?
N9 C14 N11 C16 114.4(4) . . . . ?
C15 C14 N11 C16 2.6(4) . . . . ?
N9 C14 N11 C12 -77.8(5) . . . . ?
C15 C14 N11 C12 170.5(4) . . . . ?
N8 C12 N11 C16 -104.7(5) . . . . ?
N8 C12 N11 C14 88.9(5) . . . . ?
O6 C16 N12 C18 -7.2(7) . . . . ?
N11 C16 N12 C18 173.5(4) . . . . ?
O6 C16 N12 C15 -173.5(4) . . . . ?
N11 C16 N12 C15 7.2(5) . . . . ?
N1 C18 N12 C16 111.9(4) 2_666 . . . ?
N1 C18 N12 C15 -83.4(5) 2_666 . . . ?
N10 C15 N12 C16 -118.1(4) . . . . ?
C14 C15 N12 C16 -5.3(4) . . . . ?
N10 C15 N12 C18 75.8(5) . . . . ?
C14 C15 N12 C18 -171.4(4) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.076


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 42 16 ' '
2 0.229 0.847 0.736 6 0 ' '
3 0.500 0.500 0.500 97 37 ' '
4 0.500 0.500 1.000 41 19 ' '
5 0.771 0.153 0.264 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1986741'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C28 H24 Ba N12 O17 S2'
_chemical_formula_weight         1002.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3132 6.7527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2440(6)
_cell_length_b                   13.9869(8)
_cell_length_c                   14.8283(8)
_cell_angle_alpha                109.442(2)
_cell_angle_beta                 111.672(2)
_cell_angle_gamma                99.695(2)
_cell_volume                     1927.38(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      53.82

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.704
_shelx_estimated_absorpt_T_min   0.347
_shelx_estimated_absorpt_T_max   0.433
_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      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21316
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         52.987
_diffrn_reflns_theta_full        52.987
_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             6794
_reflns_number_gt                6024
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0975P)²+18.7142P] 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         6794
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.92323(4) 0.56157(3) 0.36092(3) 0.02266(18) Uani 1 1 d . . . . .
O1 O 0.6398(6) 0.4949(4) 0.2599(5) 0.0301(13) Uani 1 1 d . . . . .
O2 O 0.8355(6) 0.7182(5) 0.4763(5) 0.0300(13) Uani 1 1 d . . . . .
O3 O 0.9725(6) 0.7105(4) 0.7159(5) 0.0288(12) Uani 1 1 d . . . . .
O4 O 0.1442(5) 0.5673(4) 0.3049(4) 0.0262(12) Uani 1 1 d . . . . .
O5 O 0.3524(5) 0.8067(5) 0.5269(4) 0.0304(13) Uani 1 1 d . . . . .
O6 O 0.4577(5) 0.7708(5) 0.7450(5) 0.0289(12) Uani 1 1 d . . . . .
O7 O 0.9250(6) 0.7136(4) 0.2882(4) 0.0291(12) Uani 1 1 d . . . . .
O8 O 0.8288(6) 0.7778(5) 0.1544(4) 0.0337(13) Uani 1 1 d . . . . .
O9 O 1.0707(6) 0.8441(5) 0.2677(5) 0.0309(13) Uani 1 1 d . . . . .
O10 O 0.4601(7) 0.8563(5) 1.1739(5) 0.0356(14) Uani 1 1 d . . . . .
O11 O 0.4251(10) 0.7221(6) 1.0057(7) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.2337(7) 0.7517(6) 1.0310(6) 0.0504(18) Uani 1 1 d . . . . .
O1W O 0.8959(6) 0.5320(5) 0.5312(5) 0.0285(12) Uani 1 1 d . . . . .
O2W O 1.1398(6) 0.7052(5) 0.5474(5) 0.0371(14) Uani 1 1 d . . . . .
O3W O 0.8239(7) 0.4758(5) 0.1363(5) 0.0471(17) Uani 1 1 d . . . . .
O4W O 0.7948(6) 0.3359(5) 0.2688(5) 0.0345(14) Uani 1 1 d . . . . .
S1 S 0.9358(2) 0.80267(15) 0.25796(15) 0.0248(4) Uani 1 1 d . . . . .
S2 S 0.3748(2) 0.80010(16) 1.06016(17) 0.0323(5) Uani 1 1 d . . . . .
C1 C 0.5288(7) 0.5069(6) 0.2273(6) 0.0209(15) Uani 1 1 d . . . . .
C2 C 0.2945(7) 0.4690(6) 0.1396(6) 0.0194(15) Uani 1 1 d . . . . .
H2 H 0.241189 0.438715 0.059640 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2119(8) 0.5550(6) 0.2574(6) 0.0213(15) Uani 1 1 d . . . . .
C4 C 0.3639(7) 0.5907(6) 0.1895(6) 0.0208(15) Uani 1 1 d . . . . .
H4 H 0.344534 0.619071 0.133847 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6156(8) 0.7051(6) 0.2897(6) 0.0239(16) Uani 1 1 d . . . . .
H5A H 0.695606 0.689429 0.283466 0.029 Uiso 1 1 calc R U . . .
H5B H 0.584943 0.744706 0.246218 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3361(8) 0.7480(6) 0.3199(6) 0.0254(17) Uani 1 1 d . . . . .
H6A H 0.341569 0.782757 0.272651 0.030 Uiso 1 1 calc R U . . .
H6B H 0.258833 0.758051 0.334376 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7623(8) 0.7725(6) 0.4830(6) 0.0223(16) Uani 1 1 d . . . . .
C8 C 0.5904(7) 0.8482(6) 0.4331(6) 0.0219(16) Uani 1 1 d . . . . .
H8 H 0.590320 0.900162 0.400236 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4539(8) 0.8302(6) 0.5175(6) 0.0219(16) Uani 1 1 d . . . . .
C10 C 0.6786(8) 0.9061(6) 0.5575(6) 0.0227(16) Uani 1 1 d . . . . .
H10 H 0.725210 0.984230 0.582420 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8910(8) 0.8829(6) 0.6791(6) 0.0235(16) Uani 1 1 d . . . . .
H11A H 0.919292 0.962023 0.718274 0.028 Uiso 1 1 calc R U . . .
H11B H 0.967387 0.865567 0.667336 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6134(8) 0.9295(6) 0.7100(6) 0.0233(16) Uani 1 1 d . . . . .
H12A H 0.684839 1.001003 0.750457 0.028 Uiso 1 1 calc R U . . .
H12B H 0.531820 0.938674 0.717892 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9054(7) 0.7498(6) 0.7559(6) 0.0215(16) Uani 1 1 d . . . . .
C14 C 0.8004(7) 0.8730(6) 0.8142(6) 0.0204(15) Uani 1 1 d . . . . .
H14 H 0.853040 0.949018 0.869228 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5808(8) 0.7905(6) 0.7762(6) 0.0245(17) Uani 1 1 d . . . . .
C16 C 0.8023(8) 0.7949(6) 0.8677(6) 0.0229(16) Uani 1 1 d . . . . .
H16 H 0.856947 0.833874 0.947643 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9042(7) 0.6422(6) 0.8568(6) 0.0221(16) Uani 1 1 d . . . . .
H17A H 0.943927 0.673766 0.936237 0.027 Uiso 1 1 calc R U . . .
H17B H 0.975542 0.625387 0.836873 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6108(8) 0.6853(6) 0.8821(6) 0.0248(16) Uani 1 1 d . . . . .
H18A H 0.522703 0.692162 0.877181 0.030 Uiso 1 1 calc R U . . .
H18B H 0.675700 0.714629 0.959285 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8111(8) 0.9417(6) 0.3143(6) 0.0236(16) Uani 1 1 d . . . . .
H19 H 0.749510 0.906902 0.239649 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9193(8) 0.9093(6) 0.3545(6) 0.0213(15) Uani 1 1 d . . . . .
C21 C 1.0106(7) 0.9567(6) 0.4638(6) 0.0191(15) Uani 1 1 d . . . . .
C22 C 0.8774(8) 1.0768(6) 0.4918(6) 0.0230(16) Uani 1 1 d . . . . .
H22 H 0.862687 1.134270 0.537803 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7917(8) 1.0278(7) 0.3852(7) 0.0279(17) Uani 1 1 d . . . . .
H23 H 0.717532 1.051378 0.357299 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3779(9) 0.9002(7) 1.0093(6) 0.0287(18) Uani 1 1 d . . . . .
C25 C 0.2596(9) 0.9204(7) 0.9658(7) 0.0337(19) Uani 1 1 d . . . . .
H25 H 0.177468 0.877864 0.957465 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2602(9) 1.0037(8) 0.9339(7) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.178047 1.017676 0.904368 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3758(9) 1.0652(7) 0.9442(6) 0.0280(17) Uani 1 1 d . . . . .
H27 H 0.375304 1.124527 0.926570 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5001(8) 0.9596(6) 1.0178(6) 0.0262(17) Uani 1 1 d . . . . .
N1 N 0.2074(6) 0.4569(5) 0.1887(5) 0.0223(13) Uani 1 1 d . . . . .
N2 N 0.4065(6) 0.4287(5) 0.1700(5) 0.0222(13) Uani 1 1 d . . . . .
N3 N 0.5088(6) 0.6046(5) 0.2449(5) 0.0241(14) Uani 1 1 d . . . . .
N4 N 0.3090(7) 0.6335(5) 0.2630(5) 0.0244(14) Uani 1 1 d . . . . .
N5 N 0.6559(7) 0.7723(6) 0.3986(5) 0.0261(14) Uani 1 1 d . . . . .
N6 N 0.4577(6) 0.8006(5) 0.4190(5) 0.0253(14) Uani 1 1 d . . . . .
N7 N 0.7771(7) 0.8485(5) 0.5766(5) 0.0254(14) Uani 1 1 d . . . . .
N8 N 0.5804(6) 0.8906(5) 0.5962(5) 0.0212(13) Uani 1 1 d . . . . .
N9 N 0.8660(6) 0.8349(5) 0.7462(5) 0.0228(13) Uani 1 1 d . . . . .
N10 N 0.6597(7) 0.8591(5) 0.7574(5) 0.0251(14) Uani 1 1 d . . . . .
N11 N 0.8626(7) 0.7207(5) 0.8205(5) 0.0267(14) Uani 1 1 d . . . . .
N12 N 0.6592(6) 0.7482(5) 0.8358(5) 0.0222(13) Uani 1 1 d . . . . .
O5W O 0.9271(7) 0.1333(6) 0.9100(5) 0.0453(16) Uiso 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
Ba1 O7 2.686(5) . ?
Ba1 O2W 2.700(6) . ?
Ba1 O1 2.795(6) . ?
Ba1 O1W 2.805(5) . ?
Ba1 O3W 2.815(6) . ?
Ba1 O4W 2.838(6) . ?
Ba1 O2 2.860(5) . ?
Ba1 O1W 2.880(5) 2_766 ?
Ba1 O4 2.893(5) 1_655 ?
O1 C1 1.224(9) . ?
O2 C7 1.219(9) . ?
O3 C13 1.216(9) . ?
O4 C3 1.210(9) . ?
O5 C9 1.205(9) . ?
O6 C15 1.233(10) . ?
O7 S1 1.459(6) . ?
O8 S1 1.437(6) . ?
O9 S1 1.465(6) . ?
O10 S2 1.432(6) . ?
O11 S2 1.457(7) . ?
O12 S2 1.449(7) . ?
S1 C20 1.782(8) . ?
S2 C24 1.799(8) . ?
C1 N2 1.349(10) . ?
C1 N3 1.378(10) . ?
C2 N1 1.438(9) . ?
C2 N2 1.448(9) . ?
C2 C4 1.531(10) . ?
C2 H2 1.0000 . ?
C3 N4 1.369(10) . ?
C3 N1 1.390(10) . ?
C4 N4 1.454(9) . ?
C4 N3 1.471(9) . ?
C4 H4 1.0000 . ?
C5 N5 1.414(10) . ?
C5 N3 1.442(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.424(10) . ?
C6 N4 1.454(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N7 1.369(10) . ?
C7 N5 1.374(10) . ?
C8 N6 1.434(9) . ?
C8 N5 1.454(10) . ?
C8 C10 1.558(11) . ?
C8 H8 1.0000 . ?
C9 N8 1.346(10) . ?
C9 N6 1.399(10) . ?
C10 N8 1.438(10) . ?
C10 N7 1.475(10) . ?
C10 H10 1.0000 . ?
C11 N7 1.431(10) . ?
C11 N9 1.452(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N10 1.449(10) . ?
C12 N8 1.462(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N11 1.359(10) . ?
C13 N9 1.371(10) . ?
C14 N10 1.433(10) . ?
C14 N9 1.472(9) . ?
C14 C16 1.548(11) . ?
C14 H14 1.0000 . ?
C15 N12 1.362(10) . ?
C15 N10 1.363(10) . ?
C16 N12 1.455(9) . ?
C16 N11 1.460(10) . ?
C16 H16 1.0000 . ?
C17 N11 1.446(10) . ?
C17 N1 1.456(10) 2_666 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N12 1.435(10) . ?
C18 N2 1.462(10) 2_666 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.368(11) . ?
C19 C23 1.421(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(11) . ?
C21 C22 1.424(11) 2_776 ?
C21 C21 1.449(14) 2_776 ?
C22 C23 1.353(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.371(13) . ?
C24 C28 1.419(12) . ?
C25 C26 1.396(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.448(12) 2_677 ?
C27 H27 0.9500 . ?
C28 C28 1.398(16) 2_677 ?

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
O7 Ba1 O2W 88.63(18) . . ?
O7 Ba1 O1 88.61(17) . . ?
O2W Ba1 O1 140.84(18) . . ?
O7 Ba1 O1W 137.71(16) . . ?
O2W Ba1 O1W 71.42(18) . . ?
O1 Ba1 O1W 84.94(17) . . ?
O7 Ba1 O3W 67.21(18) . . ?
O2W Ba1 O3W 142.16(19) . . ?
O1 Ba1 O3W 70.11(19) . . ?
O1W Ba1 O3W 145.41(18) . . ?
O7 Ba1 O4W 135.89(17) . . ?
O2W Ba1 O4W 134.07(18) . . ?
O1 Ba1 O4W 65.69(16) . . ?
O1W Ba1 O4W 77.72(17) . . ?
O3W Ba1 O4W 70.41(18) . . ?
O7 Ba1 O2 72.48(16) . . ?
O2W Ba1 O2 71.31(18) . . ?
O1 Ba1 O2 70.64(16) . . ?
O1W Ba1 O2 65.95(16) . . ?
O3W Ba1 O2 123.2(2) . . ?
O4W Ba1 O2 124.63(17) . . ?
O7 Ba1 O1W 140.82(17) . 2_766 ?
O2W Ba1 O1W 65.60(18) . 2_766 ?
O1 Ba1 O1W 130.12(16) . 2_766 ?
O1W Ba1 O1W 63.27(18) . 2_766 ?
O3W Ba1 O1W 115.7(2) . 2_766 ?
O4W Ba1 O1W 70.42(17) . 2_766 ?
O2 Ba1 O1W 120.90(16) . 2_766 ?
O7 Ba1 O4 76.32(17) . 1_655 ?
O2W Ba1 O4 77.20(17) . 1_655 ?
O1 Ba1 O4 139.36(16) . 1_655 ?
O1W Ba1 O4 130.87(16) . 1_655 ?
O3W Ba1 O4 69.25(19) . 1_655 ?
O4W Ba1 O4 99.77(16) . 1_655 ?
O2 Ba1 O4 135.59(16) . 1_655 ?
O1W Ba1 O4 69.71(15) 2_766 1_655 ?
C1 O1 Ba1 155.6(5) . . ?
C7 O2 Ba1 153.8(5) . . ?
C3 O4 Ba1 164.6(5) . 1_455 ?
S1 O7 Ba1 175.0(4) . . ?
Ba1 O1W Ba1 116.74(18) . 2_766 ?
O8 S1 O7 113.1(4) . . ?
O8 S1 O9 112.5(3) . . ?
O7 S1 O9 111.5(4) . . ?
O8 S1 C20 106.9(4) . . ?
O7 S1 C20 106.4(3) . . ?
O9 S1 C20 105.9(3) . . ?
O10 S2 O12 113.5(4) . . ?
O10 S2 O11 113.1(5) . . ?
O12 S2 O11 111.1(5) . . ?
O10 S2 C24 106.0(4) . . ?
O12 S2 C24 105.7(4) . . ?
O11 S2 C24 106.7(4) . . ?
O1 C1 N2 126.7(7) . . ?
O1 C1 N3 124.8(7) . . ?
N2 C1 N3 108.5(6) . . ?
N1 C2 N2 115.0(6) . . ?
N1 C2 C4 103.7(6) . . ?
N2 C2 C4 103.6(6) . . ?
N1 C2 H2 111.3 . . ?
N2 C2 H2 111.3 . . ?
C4 C2 H2 111.3 . . ?
O4 C3 N4 127.0(7) . . ?
O4 C3 N1 125.8(7) . . ?
N4 C3 N1 107.1(6) . . ?
N4 C4 N3 113.2(6) . . ?
N4 C4 C2 103.8(6) . . ?
N3 C4 C2 103.4(6) . . ?
N4 C4 H4 112.0 . . ?
N3 C4 H4 112.0 . . ?
C2 C4 H4 112.0 . . ?
N5 C5 N3 114.7(6) . . ?
N5 C5 H5A 108.6 . . ?
N3 C5 H5A 108.6 . . ?
N5 C5 H5B 108.6 . . ?
N3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N6 C6 N4 114.2(6) . . ?
N6 C6 H6A 108.7 . . ?
N4 C6 H6A 108.7 . . ?
N6 C6 H6B 108.7 . . ?
N4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N7 125.3(7) . . ?
O2 C7 N5 126.3(7) . . ?
N7 C7 N5 108.4(6) . . ?
N6 C8 N5 115.0(6) . . ?
N6 C8 C10 103.7(6) . . ?
N5 C8 C10 103.3(6) . . ?
N6 C8 H8 111.4 . . ?
N5 C8 H8 111.4 . . ?
C10 C8 H8 111.4 . . ?
O5 C9 N8 127.6(7) . . ?
O5 C9 N6 124.4(7) . . ?
N8 C9 N6 108.0(6) . . ?
N8 C10 N7 116.3(6) . . ?
N8 C10 C8 102.8(6) . . ?
N7 C10 C8 102.8(6) . . ?
N8 C10 H10 111.4 . . ?
N7 C10 H10 111.4 . . ?
C8 C10 H10 111.4 . . ?
N7 C11 N9 114.6(6) . . ?
N7 C11 H11A 108.6 . . ?
N9 C11 H11A 108.6 . . ?
N7 C11 H11B 108.6 . . ?
N9 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N10 C12 N8 114.0(6) . . ?
N10 C12 H12A 108.7 . . ?
N8 C12 H12A 108.7 . . ?
N10 C12 H12B 108.7 . . ?
N8 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N11 126.3(7) . . ?
O3 C13 N9 124.5(7) . . ?
N11 C13 N9 109.2(6) . . ?
N10 C14 N9 115.5(6) . . ?
N10 C14 C16 104.7(6) . . ?
N9 C14 C16 102.6(6) . . ?
N10 C14 H14 111.2 . . ?
N9 C14 H14 111.2 . . ?
C16 C14 H14 111.2 . . ?
O6 C15 N12 125.3(7) . . ?
O6 C15 N10 125.1(7) . . ?
N12 C15 N10 109.6(7) . . ?
N12 C16 N11 115.1(6) . . ?
N12 C16 C14 102.5(6) . . ?
N11 C16 C14 104.1(6) . . ?
N12 C16 H16 111.5 . . ?
N11 C16 H16 111.5 . . ?
C14 C16 H16 111.5 . . ?
N11 C17 N1 112.9(6) . 2_666 ?
N11 C17 H17A 109.0 . . ?
N1 C17 H17A 109.0 2_666 . ?
N11 C17 H17B 109.0 . . ?
N1 C17 H17B 109.0 2_666 . ?
H17A C17 H17B 107.8 . . ?
N12 C18 N2 113.5(6) . 2_666 ?
N12 C18 H18A 108.9 . . ?
N2 C18 H18A 108.9 2_666 . ?
N12 C18 H18B 108.9 . . ?
N2 C18 H18B 108.9 2_666 . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C23 119.3(7) . . ?
C20 C19 H19 120.3 . . ?
C23 C19 H19 120.3 . . ?
C19 C20 C21 122.2(7) . . ?
C19 C20 S1 115.5(6) . . ?
C21 C20 S1 122.3(6) . . ?
C20 C21 C22 123.4(7) . 2_776 ?
C20 C21 C21 118.3(8) . 2_776 ?
C22 C21 C21 118.2(8) 2_776 2_776 ?
C23 C22 C21 121.0(7) . 2_776 ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 2_776 . ?
C22 C23 C19 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C19 C23 H23 119.6 . . ?
C25 C24 C28 120.9(8) . . ?
C25 C24 S2 118.0(7) . . ?
C28 C24 S2 121.1(6) . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.4(8) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.0(8) . 2_677 ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 2_677 . ?
C28 C28 C24 119.4(10) 2_677 . ?
C28 C28 C27 118.3(9) 2_677 2_677 ?
C24 C28 C27 122.2(7) . 2_677 ?
C3 N1 C2 112.6(6) . . ?
C3 N1 C17 122.5(6) . 2_666 ?
C2 N1 C17 121.7(6) . 2_666 ?
C1 N2 C2 113.1(6) . . ?
C1 N2 C18 123.1(6) . 2_666 ?
C2 N2 C18 121.6(6) . 2_666 ?
C1 N3 C5 124.2(6) . . ?
C1 N3 C4 111.2(6) . . ?
C5 N3 C4 123.1(6) . . ?
C3 N4 C4 112.4(6) . . ?
C3 N4 C6 123.8(6) . . ?
C4 N4 C6 122.8(6) . . ?
C7 N5 C5 123.1(7) . . ?
C7 N5 C8 113.0(6) . . ?
C5 N5 C8 123.9(6) . . ?
C9 N6 C6 121.0(6) . . ?
C9 N6 C8 111.6(6) . . ?
C6 N6 C8 126.3(6) . . ?
C7 N7 C11 123.5(6) . . ?
C7 N7 C10 112.4(6) . . ?
C11 N7 C10 123.0(6) . . ?
C9 N8 C10 113.7(6) . . ?
C9 N8 C12 122.0(6) . . ?
C10 N8 C12 124.2(6) . . ?
C13 N9 C11 123.2(6) . . ?
C13 N9 C14 112.0(6) . . ?
C11 N9 C14 124.8(6) . . ?
C15 N10 C14 111.2(6) . . ?
C15 N10 C12 124.2(6) . . ?
C14 N10 C12 122.8(6) . . ?
C13 N11 C17 121.8(6) . . ?
C13 N11 C16 111.8(6) . . ?
C17 N11 C16 124.7(6) . . ?
C15 N12 C18 123.2(7) . . ?
C15 N12 C16 111.7(6) . . ?
C18 N12 C16 123.5(6) . . ?

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
Ba1 O1 C1 N2 176.3(8) . . . . ?
Ba1 O1 C1 N3 -4.5(18) . . . . ?
Ba1 O4 C3 N4 128.1(17) 1_455 . . . ?
Ba1 O4 C3 N1 -54(2) 1_455 . . . ?
N1 C2 C4 N4 0.9(7) . . . . ?
N2 C2 C4 N4 -119.6(6) . . . . ?
N1 C2 C4 N3 119.2(6) . . . . ?
N2 C2 C4 N3 -1.3(7) . . . . ?
Ba1 O2 C7 N7 -177.1(7) . . . . ?
Ba1 O2 C7 N5 -0.7(17) . . . . ?
N6 C8 C10 N8 -4.7(7) . . . . ?
N5 C8 C10 N8 -125.1(6) . . . . ?
N6 C8 C10 N7 116.5(6) . . . . ?
N5 C8 C10 N7 -3.9(7) . . . . ?
N10 C14 C16 N12 -1.6(7) . . . . ?
N9 C14 C16 N12 -122.5(6) . . . . ?
N10 C14 C16 N11 118.6(6) . . . . ?
N9 C14 C16 N11 -2.3(7) . . . . ?
C23 C19 C20 C21 1.3(12) . . . . ?
C23 C19 C20 S1 -178.7(6) . . . . ?
O8 S1 C20 C19 2.6(7) . . . . ?
O7 S1 C20 C19 -118.6(6) . . . . ?
O9 S1 C20 C19 122.7(6) . . . . ?
O8 S1 C20 C21 -177.4(6) . . . . ?
O7 S1 C20 C21 61.4(7) . . . . ?
O9 S1 C20 C21 -57.3(7) . . . . ?
C19 C20 C21 C22 178.8(7) . . . 2_776 ?
S1 C20 C21 C22 -1.3(11) . . . 2_776 ?
C19 C20 C21 C21 -0.3(13) . . . 2_776 ?
S1 C20 C21 C21 179.7(7) . . . 2_776 ?
C21 C22 C23 C19 -0.1(12) 2_776 . . . ?
C20 C19 C23 C22 -1.1(12) . . . . ?
O10 S2 C24 C25 -114.4(7) . . . . ?
O12 S2 C24 C25 6.4(8) . . . . ?
O11 S2 C24 C25 124.7(7) . . . . ?
O10 S2 C24 C28 63.0(7) . . . . ?
O12 S2 C24 C28 -176.2(7) . . . . ?
O11 S2 C24 C28 -57.8(8) . . . . ?
C28 C24 C25 C26 -2.9(13) . . . . ?
S2 C24 C25 C26 174.5(7) . . . . ?
C24 C25 C26 C27 0.5(14) . . . . ?
C25 C26 C27 C28 4.2(13) . . . 2_677 ?
C25 C24 C28 C28 0.5(14) . . . 2_677 ?
S2 C24 C28 C28 -176.8(8) . . . 2_677 ?
C25 C24 C28 C27 -175.2(8) . . . 2_677 ?
S2 C24 C28 C27 7.4(11) . . . 2_677 ?
O4 C3 N1 C2 176.6(7) . . . . ?
N4 C3 N1 C2 -4.9(8) . . . . ?
O4 C3 N1 C17 16.5(12) . . . 2_666 ?
N4 C3 N1 C17 -165.0(6) . . . 2_666 ?
N2 C2 N1 C3 114.8(7) . . . . ?
C4 C2 N1 C3 2.4(8) . . . . ?
N2 C2 N1 C17 -84.9(8) . . . 2_666 ?
C4 C2 N1 C17 162.7(6) . . . 2_666 ?
O1 C1 N2 C2 -177.4(7) . . . . ?
N3 C1 N2 C2 3.3(9) . . . . ?
O1 C1 N2 C18 -13.9(12) . . . 2_666 ?
N3 C1 N2 C18 166.9(6) . . . 2_666 ?
N1 C2 N2 C1 -113.7(7) . . . . ?
C4 C2 N2 C1 -1.2(8) . . . . ?
N1 C2 N2 C18 82.5(8) . . . 2_666 ?
C4 C2 N2 C18 -165.0(6) . . . 2_666 ?
O1 C1 N3 C5 10.0(12) . . . . ?
N2 C1 N3 C5 -170.7(7) . . . . ?
O1 C1 N3 C4 176.6(7) . . . . ?
N2 C1 N3 C4 -4.1(8) . . . . ?
N5 C5 N3 C1 -103.9(8) . . . . ?
N5 C5 N3 C4 91.1(9) . . . . ?
N4 C4 N3 C1 114.9(7) . . . . ?
C2 C4 N3 C1 3.3(8) . . . . ?
N4 C4 N3 C5 -78.4(9) . . . . ?
C2 C4 N3 C5 170.0(6) . . . . ?
O4 C3 N4 C4 -176.0(7) . . . . ?
N1 C3 N4 C4 5.5(8) . . . . ?
O4 C3 N4 C6 -6.9(12) . . . . ?
N1 C3 N4 C6 174.6(7) . . . . ?
N3 C4 N4 C3 -115.4(7) . . . . ?
C2 C4 N4 C3 -4.0(8) . . . . ?
N3 C4 N4 C6 75.4(9) . . . . ?
C2 C4 N4 C6 -173.2(7) . . . . ?
N6 C6 N4 C3 105.7(8) . . . . ?
N6 C6 N4 C4 -86.4(9) . . . . ?
O2 C7 N5 C5 1.2(12) . . . . ?
N7 C7 N5 C5 178.1(7) . . . . ?
O2 C7 N5 C8 -178.5(7) . . . . ?
N7 C7 N5 C8 -1.7(9) . . . . ?
N3 C5 N5 C7 93.9(9) . . . . ?
N3 C5 N5 C8 -86.3(9) . . . . ?
N6 C8 N5 C7 -108.8(8) . . . . ?
C10 C8 N5 C7 3.6(8) . . . . ?
N6 C8 N5 C5 71.5(9) . . . . ?
C10 C8 N5 C5 -176.2(7) . . . . ?
O5 C9 N6 C6 6.3(12) . . . . ?
N8 C9 N6 C6 -171.8(6) . . . . ?
O5 C9 N6 C8 174.8(7) . . . . ?
N8 C9 N6 C8 -3.3(8) . . . . ?
N4 C6 N6 C9 -104.4(8) . . . . ?
N4 C6 N6 C8 88.8(9) . . . . ?
N5 C8 N6 C9 117.1(7) . . . . ?
C10 C8 N6 C9 5.0(8) . . . . ?
N5 C8 N6 C6 -75.1(9) . . . . ?
C10 C8 N6 C6 172.8(7) . . . . ?
O2 C7 N7 C11 7.3(12) . . . . ?
N5 C7 N7 C11 -169.6(7) . . . . ?
O2 C7 N7 C10 175.7(7) . . . . ?
N5 C7 N7 C10 -1.2(9) . . . . ?
N9 C11 N7 C7 -100.5(8) . . . . ?
N9 C11 N7 C10 92.3(8) . . . . ?
N8 C10 N7 C7 114.7(7) . . . . ?
C8 C10 N7 C7 3.3(8) . . . . ?
N8 C10 N7 C11 -76.8(9) . . . . ?
C8 C10 N7 C11 171.7(6) . . . . ?
O5 C9 N8 C10 -178.2(8) . . . . ?
N6 C9 N8 C10 -0.2(8) . . . . ?
O5 C9 N8 C12 5.7(12) . . . . ?
N6 C9 N8 C12 -176.3(6) . . . . ?
N7 C10 N8 C9 -108.4(7) . . . . ?
C8 C10 N8 C9 3.1(8) . . . . ?
N7 C10 N8 C12 67.6(9) . . . . ?
C8 C10 N8 C12 179.1(6) . . . . ?
N10 C12 N8 C9 92.3(8) . . . . ?
N10 C12 N8 C10 -83.3(9) . . . . ?
O3 C13 N9 C11 5.2(12) . . . . ?
N11 C13 N9 C11 -177.5(7) . . . . ?
O3 C13 N9 C14 -172.9(7) . . . . ?
N11 C13 N9 C14 4.4(8) . . . . ?
N7 C11 N9 C13 99.6(8) . . . . ?
N7 C11 N9 C14 -82.5(9) . . . . ?
N10 C14 N9 C13 -114.4(7) . . . . ?
C16 C14 N9 C13 -1.1(8) . . . . ?
N10 C14 N9 C11 67.6(9) . . . . ?
C16 C14 N9 C11 -179.2(7) . . . . ?
O6 C15 N10 C14 173.7(7) . . . . ?
N12 C15 N10 C14 -5.6(8) . . . . ?
O6 C15 N10 C12 8.4(12) . . . . ?
N12 C15 N10 C12 -170.8(7) . . . . ?
N9 C14 N10 C15 116.3(7) . . . . ?
C16 C14 N10 C15 4.3(8) . . . . ?
N9 C14 N10 C12 -78.2(9) . . . . ?
C16 C14 N10 C12 169.8(6) . . . . ?
N8 C12 N10 C15 -101.8(8) . . . . ?
N8 C12 N10 C14 94.6(8) . . . . ?
O3 C13 N11 C17 5.4(12) . . . . ?
N9 C13 N11 C17 -171.9(6) . . . . ?
O3 C13 N11 C16 171.2(7) . . . . ?
N9 C13 N11 C16 -6.1(9) . . . . ?
N1 C17 N11 C13 -112.5(8) 2_666 . . . ?
N1 C17 N11 C16 83.5(9) 2_666 . . . ?
N12 C16 N11 C13 116.5(7) . . . . ?
C14 C16 N11 C13 5.2(8) . . . . ?
N12 C16 N11 C17 -78.2(9) . . . . ?
C14 C16 N11 C17 170.5(7) . . . . ?
O6 C15 N12 C18 -8.5(12) . . . . ?
N10 C15 N12 C18 170.8(7) . . . . ?
O6 C15 N12 C16 -174.8(7) . . . . ?
N10 C15 N12 C16 4.4(8) . . . . ?
N2 C18 N12 C15 109.2(8) 2_666 . . . ?
N2 C18 N12 C16 -86.1(9) 2_666 . . . ?
N11 C16 N12 C15 -113.9(7) . . . . ?
C14 C16 N12 C15 -1.6(8) . . . . ?
N11 C16 N12 C18 79.8(9) . . . . ?
C14 C16 N12 C18 -167.9(6) . . . . ?

_refine_diff_density_max         2.023
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.187

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 47 18 ' '
2 0.500 0.500 0.500 112 28 ' '
3 0.500 0.500 1.000 41 21 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1986743'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C28 H24 N12 O17 S2 Sr'
_chemical_formula_weight         952.33

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                   16.623(4)
_cell_length_b                   10.715(2)
_cell_length_c                   25.723(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.124(4)
_cell_angle_gamma                90
_cell_volume                     4581.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4684
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      22.89

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.344
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.824
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33674
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.460
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             8059
_reflns_number_gt                5202
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1045P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8059
_refine_ls_number_parameters     570
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1783
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.67274(3) 0.91990(4) 0.52783(2) 0.0463(2) Uani 1 1 d . . . . .
S1 S 0.87723(10) 0.0132(2) 0.34524(6) 0.0772(6) Uani 1 1 d . . . . .
S2 S 0.43441(15) 0.1017(2) 0.18262(11) 0.1066(8) Uani 1 1 d . U . . .
O1 O 0.7298(2) 0.7164(3) 0.49345(12) 0.0471(9) Uani 1 1 d . . . . .
O2 O 0.6320(2) 0.7177(3) 0.37111(13) 0.0540(9) Uani 1 1 d . . . . .
O3 O 0.4334(3) 0.7759(3) 0.36507(16) 0.0691(12) Uani 1 1 d . . . . .
O4 O 0.6701(2) 0.1605(3) 0.51664(12) 0.0446(8) Uani 1 1 d . . . . .
O5 O 0.5669(2) 0.1624(3) 0.39808(13) 0.0492(9) Uani 1 1 d . . . . .
O6 O 0.3672(2) 0.2296(3) 0.39742(13) 0.0531(9) Uani 1 1 d . . . . .
O7 O 0.9032(4) 0.1213(7) 0.3712(3) 0.148(3) Uani 1 1 d . . . . .
O8 O 0.8495(3) -0.0830(7) 0.3821(2) 0.131(3) Uani 1 1 d . . . . .
O9 O 0.9343(3) -0.0359(5) 0.30866(16) 0.0803(13) Uani 1 1 d . . . . .
O10 O 0.4151(10) -0.0220(15) 0.1617(7) 0.157(5) Uani 0.595(12) 1 d . U P A 1
O11 O 0.3758(7) 0.1664(15) 0.2187(6) 0.133(4) Uani 0.595(12) 1 d . U P A 1
O12 O 0.4597(7) 0.1964(16) 0.1412(5) 0.126(4) Uani 0.595(12) 1 d . U P A 1
O1W O 0.6433(3) 0.9335(3) 0.43089(15) 0.0699(12) Uani 1 1 d . . . . .
O2W O 0.5283(3) 0.8155(6) 0.50392(19) 0.1124(19) Uani 1 1 d . . . . .
O3W O 0.5551(3) 1.0163(4) 0.57918(19) 0.0820(14) Uani 1 1 d . . . . .
O4W O 0.7659(3) 0.9636(4) 0.60477(18) 0.0839(14) Uani 1 1 d . . . . .
O5W O 0.8136(3) 0.9718(4) 0.48700(17) 0.0769(13) Uani 1 1 d . . . . .
C1 C 0.7519(3) 0.6062(4) 0.49730(18) 0.0372(11) Uani 1 1 d . . . . .
C2 C 0.7963(3) 0.4199(4) 0.53468(19) 0.0376(11) Uani 1 1 d . . . . .
H2 H 0.850236 0.406935 0.549181 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7128(3) 0.2528(4) 0.51259(17) 0.0364(11) Uani 1 1 d . . . . .
C4 C 0.7961(3) 0.4061(4) 0.47595(18) 0.0369(11) Uani 1 1 d . . . . .
H4 H 0.849940 0.389034 0.462287 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7657(3) 0.5659(4) 0.40388(18) 0.0411(12) Uani 1 1 d . . . . .
H5A H 0.768530 0.656302 0.402803 0.049 Uiso 1 1 calc R U . . .
H5B H 0.813942 0.533601 0.387554 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7302(3) 0.2426(4) 0.41714(17) 0.0378(11) Uani 1 1 d . . . . .
H6A H 0.714486 0.156520 0.422780 0.045 Uiso 1 1 calc R U . . .
H6B H 0.781603 0.241885 0.399312 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6368(3) 0.6071(4) 0.35945(19) 0.0422(12) Uani 1 1 d . . . . .
C8 C 0.6890(3) 0.4050(4) 0.34928(18) 0.0409(12) Uani 1 1 d . . . . .
H8 H 0.735559 0.387147 0.327197 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5965(3) 0.2534(4) 0.37581(18) 0.0393(11) Uani 1 1 d . . . . .
C10 C 0.6099(3) 0.4165(4) 0.31614(18) 0.0398(12) Uani 1 1 d . . . . .
H10 H 0.619711 0.402767 0.279024 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5185(3) 0.6058(4) 0.29992(18) 0.0407(12) Uani 1 1 d . . . . .
H11A H 0.529214 0.694719 0.298710 0.049 Uiso 1 1 calc R U . . .
H11B H 0.516668 0.575476 0.264406 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4804(3) 0.2908(4) 0.31767(19) 0.0439(12) Uani 1 1 d . . . . .
H12A H 0.469023 0.204185 0.325874 0.053 Uiso 1 1 calc R U . . .
H12B H 0.481972 0.298260 0.280104 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4034(3) 0.6754(4) 0.35361(19) 0.0454(12) Uani 1 1 d . . . . .
C14 C 0.3887(3) 0.4829(4) 0.31222(18) 0.0425(12) Uani 1 1 d . . . . .
H14 H 0.379701 0.472315 0.274811 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3619(3) 0.3247(4) 0.37244(18) 0.0383(11) Uani 1 1 d . . . . .
C16 C 0.3111(3) 0.5147(4) 0.34096(18) 0.0418(12) Uani 1 1 d . . . . .
H16 H 0.265507 0.522987 0.316957 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7284(3) 0.2913(4) 0.60646(18) 0.0431(12) Uani 1 1 d . . . . .
H17A H 0.710716 0.205104 0.608204 0.052 Uiso 1 1 calc R U . . .
H17B H 0.779603 0.296830 0.624449 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7706(3) 0.6112(4) 0.59277(17) 0.0388(11) Uani 1 1 d . . . . .
H18A H 0.817430 0.583335 0.612126 0.047 Uiso 1 1 calc R U . . .
H18B H 0.776435 0.700045 0.586700 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7916(3) 0.0562(5) 0.3079(2) 0.0533(14) Uani 1 1 d . . . . .
C20 C 0.7974(4) 0.1530(5) 0.2709(2) 0.0576(15) Uani 1 1 d . . . . .
H20 H 0.845022 0.197965 0.267755 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7327(4) 0.1811(5) 0.2393(2) 0.0582(15) Uani 1 1 d . . . . .
H21 H 0.737181 0.244013 0.214534 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6591(3) 0.1144(5) 0.2444(2) 0.0487(13) Uani 1 1 d . . . . .
C23 C 0.6539(3) 0.0225(4) 0.2833(2) 0.0459(13) Uani 1 1 d . . . . .
C24 C 0.7210(3) -0.0058(5) 0.3140(2) 0.0511(13) Uani 1 1 d . . . . .
H24 H 0.717189 -0.068090 0.339063 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5897(4) 0.1371(5) 0.2128(2) 0.0592(15) Uani 1 1 d . . . . .
H25 H 0.592016 0.197221 0.186739 0.071 Uiso 1 1 calc R U . . .
C26 C 0.5210(4) 0.0725(5) 0.2202(2) 0.0612(16) Uani 1 1 d . . . . .
C27 C 0.5147(4) -0.0172(6) 0.2600(3) 0.0737(19) Uani 1 1 d . . . . .
H27 H 0.466589 -0.059944 0.264868 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5780(4) -0.0412(5) 0.2910(3) 0.0645(16) Uani 1 1 d . . . . .
H28 H 0.573061 -0.099344 0.317664 0.077 Uiso 1 1 calc R U . . .
N1 N 0.7687(2) 0.5471(3) 0.54288(15) 0.0388(9) Uani 1 1 d . . . . .
N2 N 0.7405(2) 0.3243(3) 0.55224(14) 0.0381(9) Uani 1 1 d . . . . .
N3 N 0.7644(2) 0.5262(3) 0.45746(14) 0.0366(9) Uani 1 1 d . . . . .
N4 N 0.7408(2) 0.3018(3) 0.46698(15) 0.0397(9) Uani 1 1 d . . . . .
N5 N 0.6967(3) 0.5257(3) 0.37433(15) 0.0409(10) Uani 1 1 d . . . . .
N6 N 0.6715(2) 0.3008(3) 0.38378(15) 0.0396(9) Uani 1 1 d . . . . .
N7 N 0.5840(2) 0.5445(3) 0.32700(15) 0.0406(10) Uani 1 1 d . . . . .
N8 N 0.5580(2) 0.3220(3) 0.33808(15) 0.0421(10) Uani 1 1 d . . . . .
N9 N 0.4421(3) 0.5862(3) 0.32332(16) 0.0440(10) Uani 1 1 d . . . . .
N10 N 0.4153(2) 0.3668(4) 0.33701(14) 0.0407(9) Uani 1 1 d . . . . .
N11 N 0.3292(2) 0.6321(3) 0.36660(15) 0.0430(10) Uani 1 1 d . . . . .
N12 N 0.3006(2) 0.4098(3) 0.37602(15) 0.0402(10) Uani 1 1 d . . . . .
O12' O 0.4561(11) 0.099(3) 0.1358(7) 0.120(5) Uani 0.405(12) 1 d . U P A 2
O11' O 0.4079(14) 0.227(2) 0.1955(9) 0.141(5) Uani 0.405(12) 1 d . U P A 2
O10' O 0.3752(12) -0.007(2) 0.1955(9) 0.134(5) Uani 0.405(12) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.538(3) . ?
Sr1 O1W 2.544(4) . ?
Sr1 O4W 2.554(4) . ?
Sr1 O3W 2.578(4) . ?
Sr1 O6 2.590(3) 3_666 ?
Sr1 O4 2.595(3) 1_565 ?
Sr1 O5W 2.628(4) . ?
Sr1 O2W 2.717(5) . ?
S1 O7 1.405(6) . ?
S1 O9 1.437(4) . ?
S1 O8 1.475(6) . ?
S1 C19 1.776(6) . ?
S2 O12' 1.257(19) . ?
S2 O11' 1.45(2) . ?
S2 O10 1.465(14) . ?
S2 O11 1.514(13) . ?
S2 O12 1.531(15) . ?
S2 O10' 1.56(2) . ?
S2 C26 1.761(6) . ?
O1 C1 1.241(5) . ?
O2 C7 1.225(5) . ?
O3 C13 1.224(6) . ?
O4 C3 1.223(5) . ?
O5 C9 1.234(5) . ?
O6 C15 1.208(5) . ?
C1 N3 1.352(6) . ?
C1 N1 1.361(6) . ?
C2 N1 1.454(5) . ?
C2 N2 1.454(6) . ?
C2 C4 1.518(7) . ?
C2 H2 0.9800 . ?
C3 N2 1.355(6) . ?
C3 N4 1.368(6) . ?
C4 N4 1.464(6) . ?
C4 N3 1.469(6) . ?
C4 H4 0.9800 . ?
C5 N5 1.441(6) . ?
C5 N3 1.443(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.441(6) . ?
C6 N6 1.440(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N5 1.378(6) . ?
C7 N7 1.384(6) . ?
C8 N5 1.450(5) . ?
C8 N6 1.456(5) . ?
C8 C10 1.570(7) . ?
C8 H8 0.9800 . ?
C9 N6 1.362(6) . ?
C9 N8 1.374(6) . ?
C10 N8 1.445(6) . ?
C10 N7 1.464(5) . ?
C10 H10 0.9800 . ?
C11 N9 1.423(6) . ?
C11 N7 1.449(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.432(6) . ?
C12 N10 1.444(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N11 1.360(6) . ?
C13 N9 1.391(6) . ?
C14 N9 1.447(6) . ?
C14 N10 1.465(6) . ?
C14 C16 1.527(7) . ?
C14 H14 0.9800 . ?
C15 N10 1.351(6) . ?
C15 N12 1.371(6) . ?
C16 N11 1.451(6) . ?
C16 N12 1.452(6) . ?
C16 H16 0.9800 . ?
C17 N11 1.440(6) 3_666 ?
C17 N2 1.454(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N12 1.449(6) 3_666 ?
C18 N1 1.455(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.358(8) . ?
C19 C20 1.411(8) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.424(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(7) . ?
C22 C25 1.431(8) . ?
C23 C24 1.398(7) . ?
C23 C28 1.448(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.408(9) . ?
C27 C28 1.344(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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 Sr1 O1W 77.23(11) . . ?
O1 Sr1 O4W 101.61(14) . . ?
O1W Sr1 O4W 149.76(16) . . ?
O1 Sr1 O3W 143.82(12) . . ?
O1W Sr1 O3W 109.55(15) . . ?
O4W Sr1 O3W 89.37(17) . . ?
O1 Sr1 O6 79.87(10) . 3_666 ?
O1W Sr1 O6 135.56(12) . 3_666 ?
O4W Sr1 O6 72.20(13) . 3_666 ?
O3W Sr1 O6 70.81(13) . 3_666 ?
O1 Sr1 O4 145.23(10) . 1_565 ?
O1W Sr1 O4 80.27(11) . 1_565 ?
O4W Sr1 O4 85.06(13) . 1_565 ?
O3W Sr1 O4 69.27(12) . 1_565 ?
O6 Sr1 O4 133.82(10) 3_666 1_565 ?
O1 Sr1 O5W 73.05(13) . . ?
O1W Sr1 O5W 76.45(15) . . ?
O4W Sr1 O5W 74.42(15) . . ?
O3W Sr1 O5W 142.90(14) . . ?
O6 Sr1 O5W 131.12(13) 3_666 . ?
O4 Sr1 O5W 76.15(13) 1_565 . ?
O1 Sr1 O2W 84.16(15) . . ?
O1W Sr1 O2W 68.53(15) . . ?
O4W Sr1 O2W 141.71(15) . . ?
O3W Sr1 O2W 67.05(16) . . ?
O6 Sr1 O2W 71.68(13) 3_666 . ?
O4 Sr1 O2W 111.64(15) 1_565 . ?
O5W Sr1 O2W 141.63(15) . . ?
O7 S1 O9 114.3(4) . . ?
O7 S1 O8 111.5(5) . . ?
O9 S1 O8 111.9(3) . . ?
O7 S1 C19 106.8(3) . . ?
O9 S1 C19 105.7(3) . . ?
O8 S1 C19 106.1(3) . . ?
O12' S2 O11' 109.1(13) . . ?
O10 S2 O11 119.9(9) . . ?
O10 S2 O12 113.8(9) . . ?
O11 S2 O12 107.5(7) . . ?
O12' S2 O10' 111.6(13) . . ?
O11' S2 O10' 116.7(13) . . ?
O12' S2 C26 106.6(9) . . ?
O11' S2 C26 106.7(8) . . ?
O10 S2 C26 102.6(6) . . ?
O11 S2 C26 105.8(5) . . ?
O12 S2 C26 106.0(5) . . ?
O10' S2 C26 105.4(7) . . ?
C1 O1 Sr1 154.3(3) . . ?
C3 O4 Sr1 143.4(3) . 1_545 ?
C15 O6 Sr1 153.9(3) . 3_666 ?
O1 C1 N3 126.1(4) . . ?
O1 C1 N1 124.9(4) . . ?
N3 C1 N1 109.0(4) . . ?
N1 C2 N2 114.4(4) . . ?
N1 C2 C4 103.6(4) . . ?
N2 C2 C4 103.9(4) . . ?
N1 C2 H2 111.4 . . ?
N2 C2 H2 111.4 . . ?
C4 C2 H2 111.4 . . ?
O4 C3 N2 126.2(4) . . ?
O4 C3 N4 125.6(4) . . ?
N2 C3 N4 108.2(4) . . ?
N4 C4 N3 113.1(4) . . ?
N4 C4 C2 103.4(3) . . ?
N3 C4 C2 103.7(3) . . ?
N4 C4 H4 112.0 . . ?
N3 C4 H4 112.0 . . ?
C2 C4 H4 112.0 . . ?
N5 C5 N3 113.7(4) . . ?
N5 C5 H5A 108.8 . . ?
N3 C5 H5A 108.8 . . ?
N5 C5 H5B 108.8 . . ?
N3 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N6 114.9(4) . . ?
N4 C6 H6A 108.5 . . ?
N6 C6 H6A 108.5 . . ?
N4 C6 H6B 108.5 . . ?
N6 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O2 C7 N5 126.3(5) . . ?
O2 C7 N7 125.1(5) . . ?
N5 C7 N7 108.5(4) . . ?
N5 C8 N6 115.5(4) . . ?
N5 C8 C10 104.2(4) . . ?
N6 C8 C10 102.9(4) . . ?
N5 C8 H8 111.2 . . ?
N6 C8 H8 111.2 . . ?
C10 C8 H8 111.2 . . ?
O5 C9 N6 126.2(4) . . ?
O5 C9 N8 124.4(5) . . ?
N6 C9 N8 109.4(4) . . ?
N8 C10 N7 113.9(4) . . ?
N8 C10 C8 103.4(4) . . ?
N7 C10 C8 102.5(4) . . ?
N8 C10 H10 112.1 . . ?
N7 C10 H10 112.1 . . ?
C8 C10 H10 112.1 . . ?
N9 C11 N7 113.6(4) . . ?
N9 C11 H11A 108.8 . . ?
N7 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
N7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N10 114.7(4) . . ?
N8 C12 H12A 108.6 . . ?
N10 C12 H12A 108.6 . . ?
N8 C12 H12B 108.6 . . ?
N10 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N11 127.7(5) . . ?
O3 C13 N9 123.4(5) . . ?
N11 C13 N9 108.9(4) . . ?
N9 C14 N10 112.3(4) . . ?
N9 C14 C16 104.6(4) . . ?
N10 C14 C16 103.5(4) . . ?
N9 C14 H14 112.0 . . ?
N10 C14 H14 112.0 . . ?
C16 C14 H14 112.0 . . ?
O6 C15 N10 126.4(5) . . ?
O6 C15 N12 125.4(4) . . ?
N10 C15 N12 108.2(4) . . ?
N11 C16 N12 114.4(4) . . ?
N11 C16 C14 103.8(4) . . ?
N12 C16 C14 103.3(4) . . ?
N11 C16 H16 111.6 . . ?
N12 C16 H16 111.6 . . ?
C14 C16 H16 111.6 . . ?
N11 C17 N2 114.6(4) 3_666 . ?
N11 C17 H17A 108.6 3_666 . ?
N2 C17 H17A 108.6 . . ?
N11 C17 H17B 108.6 3_666 . ?
N2 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N12 C18 N1 113.6(4) 3_666 . ?
N12 C18 H18A 108.9 3_666 . ?
N1 C18 H18A 108.9 . . ?
N12 C18 H18B 108.9 3_666 . ?
N1 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 119.9(5) . . ?
C24 C19 S1 120.1(5) . . ?
C20 C19 S1 120.0(5) . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 C25 118.2(5) . . ?
C21 C22 C25 123.6(5) . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 C28 121.0(5) . . ?
C22 C23 C28 118.8(5) . . ?
C19 C24 C23 121.1(5) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C22 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C22 C25 H25 119.6 . . ?
C25 C26 C27 121.2(6) . . ?
C25 C26 S2 121.5(5) . . ?
C27 C26 S2 117.3(5) . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C1 N1 C2 112.1(4) . . ?
C1 N1 C18 123.0(4) . . ?
C2 N1 C18 124.3(4) . . ?
C3 N2 C17 122.4(4) . . ?
C3 N2 C2 112.3(4) . . ?
C17 N2 C2 124.0(4) . . ?
C1 N3 C5 122.7(4) . . ?
C1 N3 C4 111.4(4) . . ?
C5 N3 C4 124.1(4) . . ?
C3 N4 C6 123.6(4) . . ?
C3 N4 C4 111.9(4) . . ?
C6 N4 C4 123.5(4) . . ?
C7 N5 C5 122.1(4) . . ?
C7 N5 C8 112.2(4) . . ?
C5 N5 C8 124.8(4) . . ?
C9 N6 C6 123.2(4) . . ?
C9 N6 C8 112.2(4) . . ?
C6 N6 C8 124.0(4) . . ?
C7 N7 C11 123.0(4) . . ?
C7 N7 C10 112.5(4) . . ?
C11 N7 C10 123.6(4) . . ?
C9 N8 C12 123.5(4) . . ?
C9 N8 C10 111.9(4) . . ?
C12 N8 C10 123.9(4) . . ?
C13 N9 C11 123.4(4) . . ?
C13 N9 C14 110.6(4) . . ?
C11 N9 C14 125.3(4) . . ?
C15 N10 C12 122.5(4) . . ?
C15 N10 C14 112.3(4) . . ?
C12 N10 C14 123.7(4) . . ?
C13 N11 C17 121.8(4) . 3_666 ?
C13 N11 C16 111.8(4) . . ?
C17 N11 C16 125.1(4) 3_666 . ?
C15 N12 C18 122.9(4) . 3_666 ?
C15 N12 C16 112.5(4) . . ?
C18 N12 C16 124.3(4) 3_666 . ?

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 O1 C1 N3 163.4(5) . . . . ?
Sr1 O1 C1 N1 -17.8(11) . . . . ?
Sr1 O4 C3 N2 -89.9(6) 1_545 . . . ?
Sr1 O4 C3 N4 90.3(6) 1_545 . . . ?
N1 C2 C4 N4 -121.0(4) . . . . ?
N2 C2 C4 N4 -1.0(4) . . . . ?
N1 C2 C4 N3 -2.7(5) . . . . ?
N2 C2 C4 N3 117.3(4) . . . . ?
N5 C8 C10 N8 -118.3(4) . . . . ?
N6 C8 C10 N8 2.6(4) . . . . ?
N5 C8 C10 N7 0.4(4) . . . . ?
N6 C8 C10 N7 121.3(4) . . . . ?
Sr1 O6 C15 N10 166.5(5) 3_666 . . . ?
Sr1 O6 C15 N12 -12.4(11) 3_666 . . . ?
N9 C14 C16 N11 -1.3(5) . . . . ?
N10 C14 C16 N11 116.4(4) . . . . ?
N9 C14 C16 N12 -121.1(4) . . . . ?
N10 C14 C16 N12 -3.4(5) . . . . ?
O7 S1 C19 C24 -124.4(5) . . . . ?
O9 S1 C19 C24 113.6(5) . . . . ?
O8 S1 C19 C24 -5.4(5) . . . . ?
O7 S1 C19 C20 57.1(6) . . . . ?
O9 S1 C19 C20 -64.9(5) . . . . ?
O8 S1 C19 C20 176.2(4) . . . . ?
C24 C19 C20 C21 -2.9(8) . . . . ?
S1 C19 C20 C21 175.6(4) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C20 C21 C22 C25 -179.3(5) . . . . ?
C21 C22 C23 C24 -3.2(7) . . . . ?
C25 C22 C23 C24 177.9(5) . . . . ?
C21 C22 C23 C28 176.5(5) . . . . ?
C25 C22 C23 C28 -2.5(7) . . . . ?
C20 C19 C24 C23 1.6(8) . . . . ?
S1 C19 C24 C23 -176.9(4) . . . . ?
C22 C23 C24 C19 1.5(8) . . . . ?
C28 C23 C24 C19 -178.1(5) . . . . ?
C23 C22 C25 C26 0.3(8) . . . . ?
C21 C22 C25 C26 -178.6(5) . . . . ?
C22 C25 C26 C27 1.5(9) . . . . ?
C22 C25 C26 S2 178.5(4) . . . . ?
O12' S2 C26 C25 50.7(14) . . . . ?
O11' S2 C26 C25 -65.8(13) . . . . ?
O10 S2 C26 C25 125.4(10) . . . . ?
O11 S2 C26 C25 -108.1(9) . . . . ?
O12 S2 C26 C25 5.8(9) . . . . ?
O10' S2 C26 C25 169.4(11) . . . . ?
O12' S2 C26 C27 -132.1(14) . . . . ?
O11' S2 C26 C27 111.3(13) . . . . ?
O10 S2 C26 C27 -57.4(11) . . . . ?
O11 S2 C26 C27 69.0(9) . . . . ?
O12 S2 C26 C27 -177.0(8) . . . . ?
O10' S2 C26 C27 -13.4(12) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
S2 C26 C27 C28 -178.1(5) . . . . ?
C26 C27 C28 C23 -1.3(9) . . . . ?
C24 C23 C28 C27 -177.3(5) . . . . ?
C22 C23 C28 C27 3.0(8) . . . . ?
O1 C1 N1 C2 -177.6(4) . . . . ?
N3 C1 N1 C2 1.4(5) . . . . ?
O1 C1 N1 C18 -6.4(7) . . . . ?
N3 C1 N1 C18 172.5(4) . . . . ?
N2 C2 N1 C1 -111.5(4) . . . . ?
C4 C2 N1 C1 0.9(5) . . . . ?
N2 C2 N1 C18 77.5(5) . . . . ?
C4 C2 N1 C18 -170.1(4) . . . . ?
N12 C18 N1 C1 102.4(5) 3_666 . . . ?
N12 C18 N1 C2 -87.6(5) 3_666 . . . ?
O4 C3 N2 C17 6.3(7) . . . . ?
N4 C3 N2 C17 -173.9(4) . . . . ?
O4 C3 N2 C2 174.4(4) . . . . ?
N4 C3 N2 C2 -5.8(5) . . . . ?
N11 C17 N2 C3 -107.9(5) 3_666 . . . ?
N11 C17 N2 C2 85.4(5) 3_666 . . . ?
N1 C2 N2 C3 116.5(4) . . . . ?
C4 C2 N2 C3 4.2(5) . . . . ?
N1 C2 N2 C17 -75.6(5) . . . . ?
C4 C2 N2 C17 172.1(4) . . . . ?
O1 C1 N3 C5 10.2(7) . . . . ?
N1 C1 N3 C5 -168.7(4) . . . . ?
O1 C1 N3 C4 175.7(5) . . . . ?
N1 C1 N3 C4 -3.3(5) . . . . ?
N5 C5 N3 C1 -108.9(5) . . . . ?
N5 C5 N3 C4 87.5(5) . . . . ?
N4 C4 N3 C1 115.0(4) . . . . ?
C2 C4 N3 C1 3.7(5) . . . . ?
N4 C4 N3 C5 -79.8(5) . . . . ?
C2 C4 N3 C5 168.9(4) . . . . ?
O4 C3 N4 C6 -6.8(7) . . . . ?
N2 C3 N4 C6 173.4(4) . . . . ?
O4 C3 N4 C4 -175.1(4) . . . . ?
N2 C3 N4 C4 5.0(5) . . . . ?
N6 C6 N4 C3 106.4(5) . . . . ?
N6 C6 N4 C4 -86.6(5) . . . . ?
N3 C4 N4 C3 -113.9(4) . . . . ?
C2 C4 N4 C3 -2.3(5) . . . . ?
N3 C4 N4 C6 77.8(5) . . . . ?
C2 C4 N4 C6 -170.7(4) . . . . ?
O2 C7 N5 C5 -4.1(7) . . . . ?
N7 C7 N5 C5 173.4(4) . . . . ?
O2 C7 N5 C8 -173.8(5) . . . . ?
N7 C7 N5 C8 3.7(5) . . . . ?
N3 C5 N5 C7 107.0(5) . . . . ?
N3 C5 N5 C8 -84.7(5) . . . . ?
N6 C8 N5 C7 -114.6(5) . . . . ?
C10 C8 N5 C7 -2.5(5) . . . . ?
N6 C8 N5 C5 76.1(6) . . . . ?
C10 C8 N5 C5 -171.9(4) . . . . ?
O5 C9 N6 C6 5.6(7) . . . . ?
N8 C9 N6 C6 -173.6(4) . . . . ?
O5 C9 N6 C8 177.2(4) . . . . ?
N8 C9 N6 C8 -2.0(5) . . . . ?
N4 C6 N6 C9 -103.6(5) . . . . ?
N4 C6 N6 C8 85.8(5) . . . . ?
N5 C8 N6 C9 112.3(5) . . . . ?
C10 C8 N6 C9 -0.5(5) . . . . ?
N5 C8 N6 C6 -76.2(6) . . . . ?
C10 C8 N6 C6 171.0(4) . . . . ?
O2 C7 N7 C11 4.1(7) . . . . ?
N5 C7 N7 C11 -173.4(4) . . . . ?
O2 C7 N7 C10 174.1(5) . . . . ?
N5 C7 N7 C10 -3.4(5) . . . . ?
N9 C11 N7 C7 -102.3(5) . . . . ?
N9 C11 N7 C10 88.8(5) . . . . ?
N8 C10 N7 C7 112.8(5) . . . . ?
C8 C10 N7 C7 1.8(5) . . . . ?
N8 C10 N7 C11 -77.3(5) . . . . ?
C8 C10 N7 C11 171.7(4) . . . . ?
O5 C9 N8 C12 -4.2(7) . . . . ?
N6 C9 N8 C12 175.1(4) . . . . ?
O5 C9 N8 C10 -175.3(4) . . . . ?
N6 C9 N8 C10 3.9(5) . . . . ?
N10 C12 N8 C9 103.4(5) . . . . ?
N10 C12 N8 C10 -86.5(5) . . . . ?
N7 C10 N8 C9 -114.5(4) . . . . ?
C8 C10 N8 C9 -4.0(5) . . . . ?
N7 C10 N8 C12 74.5(6) . . . . ?
C8 C10 N8 C12 -175.1(4) . . . . ?
O3 C13 N9 C11 -4.0(8) . . . . ?
N11 C13 N9 C11 175.1(4) . . . . ?
O3 C13 N9 C14 -174.4(5) . . . . ?
N11 C13 N9 C14 4.7(5) . . . . ?
N7 C11 N9 C13 102.8(5) . . . . ?
N7 C11 N9 C14 -88.2(6) . . . . ?
N10 C14 N9 C13 -113.5(4) . . . . ?
C16 C14 N9 C13 -1.9(5) . . . . ?
N10 C14 N9 C11 76.4(5) . . . . ?
C16 C14 N9 C11 -172.1(4) . . . . ?
O6 C15 N10 C12 11.1(7) . . . . ?
N12 C15 N10 C12 -169.8(4) . . . . ?
O6 C15 N10 C14 177.5(5) . . . . ?
N12 C15 N10 C14 -3.4(5) . . . . ?
N8 C12 N10 C15 -105.1(5) . . . . ?
N8 C12 N10 C14 90.1(5) . . . . ?
N9 C14 N10 C15 116.5(4) . . . . ?
C16 C14 N10 C15 4.3(5) . . . . ?
N9 C14 N10 C12 -77.2(5) . . . . ?
C16 C14 N10 C12 170.5(4) . . . . ?
O3 C13 N11 C17 5.4(8) . . . 3_666 ?
N9 C13 N11 C17 -173.7(4) . . . 3_666 ?
O3 C13 N11 C16 173.3(5) . . . . ?
N9 C13 N11 C16 -5.7(6) . . . . ?
N12 C16 N11 C13 116.2(5) . . . . ?
C14 C16 N11 C13 4.3(5) . . . . ?
N12 C16 N11 C17 -76.3(6) . . . 3_666 ?
C14 C16 N11 C17 171.8(4) . . . 3_666 ?
O6 C15 N12 C18 -6.4(7) . . . 3_666 ?
N10 C15 N12 C18 174.5(4) . . . 3_666 ?
O6 C15 N12 C16 -180.0(5) . . . . ?
N10 C15 N12 C16 0.9(5) . . . . ?
N11 C16 N12 C15 -110.5(5) . . . . ?
C14 C16 N12 C15 1.7(5) . . . . ?
N11 C16 N12 C18 76.0(6) . . . 3_666 ?
C14 C16 N12 C18 -171.8(4) . . . 3_666 ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.092


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 90 18 ' '
2 0.061 -0.048 0.439 1072 295 ' '
3 0.500 0.500 0.500 90 18 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1986742'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C28 H24 Ca N12 O17 S2'
_chemical_formula_weight         904.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3829 1.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   16.5541(13)
_cell_length_b                   10.4598(8)
_cell_length_c                   25.6563(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.830(3)
_cell_angle_gamma                90
_cell_volume                     4442.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      53.69

_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.709
_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      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52610
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_full        52.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7867
_reflns_number_gt                6599
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1250P)²+6.8028P] 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         7867
_refine_ls_number_parameters     541
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.17590(4) 0.42003(6) 0.47296(2) 0.0219(2) Uani 1 1 d . . . . .
O1 O 0.17599(14) -0.3482(2) 0.48284(9) 0.0228(5) Uani 1 1 d . . . . .
O2 O 0.06648(14) -0.3419(2) 0.59884(9) 0.0260(5) Uani 1 1 d . . . . .
O3 O -0.13488(14) -0.2778(2) 0.59866(9) 0.0263(5) Uani 1 1 d . . . . .
O4 O 0.22887(14) 0.2232(2) 0.50734(9) 0.0228(5) Uani 1 1 d . . . . .
O5 O 0.12849(15) 0.2224(2) 0.62858(9) 0.0255(5) Uani 1 1 d . . . . .
O6 O -0.07218(15) 0.2822(2) 0.63525(10) 0.0300(6) Uani 1 1 d . . . . .
O7 O 0.84576(17) 1.0992(3) 0.11997(11) 0.0469(8) Uani 1 1 d . . . . .
O8 O 0.93449(16) 1.0405(3) 0.19188(10) 0.0354(6) Uani 1 1 d . . . . .
O9 O 0.89872(18) 0.8844(4) 0.12672(13) 0.0550(9) Uani 1 1 d . . . . .
O10 O 0.3874(3) 1.0061(4) 0.3179(2) 0.1064(19) Uani 1 1 d . U . . .
O11 O 0.4564(3) 0.8290(7) 0.3597(2) 0.124(2) Uani 1 1 d . U . . .
O12 O 0.3827(4) 0.8093(6) 0.2824(3) 0.133(2) Uani 1 1 d . U . . .
O1W O 0.05794(15) 0.5167(2) 0.43000(10) 0.0310(6) Uani 1 1 d . . . . .
O2W O 0.26270(18) 0.4626(3) 0.40111(10) 0.0356(6) Uani 1 1 d . . . . .
O3W O 0.31100(15) 0.4644(2) 0.51418(10) 0.0317(6) Uani 1 1 d . . . . .
O4W O 0.1446(2) 0.4335(3) 0.56311(13) 0.0574(9) Uani 1 1 d . . . . .
O5W O 0.0367(3) 0.3050(4) 0.49656(16) 0.0761(11) Uani 1 1 d . . . . .
S1 S 0.87424(5) 0.99759(10) 0.15454(3) 0.0309(2) Uani 1 1 d . . . . .
S2 S 0.43330(7) 0.89611(11) 0.31623(5) 0.0530(4) Uani 1 1 d . U . . .
C1 C 0.23420(19) -0.2094(3) 0.39400(12) 0.0187(6) Uani 1 1 d . . . . .
H1A H 0.286577 -0.200605 0.376216 0.022 Uiso 1 1 calc R U . . .
H1B H 0.217599 -0.300177 0.391445 0.022 Uiso 1 1 calc R U . . .
C2 C 0.27524(19) 0.1160(3) 0.40912(12) 0.0187(6) Uani 1 1 d . . . . .
H2A H 0.323040 0.085512 0.389979 0.022 Uiso 1 1 calc R U . . .
H2B H 0.282040 0.208813 0.415225 0.022 Uiso 1 1 calc R U . . .
C3 C 0.21708(18) -0.2512(3) 0.48840(12) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.30032(19) -0.0783(3) 0.46765(12) 0.0177(6) Uani 1 1 d . . . . .
H4 H 0.356372 -0.091379 0.454636 0.021 Uiso 1 1 calc R U . . .
C5 C 0.29660(19) -0.0924(3) 0.52741(12) 0.0178(6) Uani 1 1 d . . . . .
H5 H 0.351112 -0.108896 0.543306 0.021 Uiso 1 1 calc R U . . .
C6 C 0.25214(18) 0.1125(3) 0.50373(12) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.2311(2) -0.2620(3) 0.58421(12) 0.0189(6) Uani 1 1 d . . . . .
H7A H 0.215025 -0.351878 0.577875 0.023 Uiso 1 1 calc R U . . .
H7B H 0.283361 -0.262934 0.603431 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2643(2) 0.0702(3) 0.59810(12) 0.0194(6) Uani 1 1 d . . . . .
H8A H 0.266892 0.164704 0.599186 0.023 Uiso 1 1 calc R U . . .
H8B H 0.313780 0.036805 0.615411 0.023 Uiso 1 1 calc R U . . .
C9 C 0.09520(19) -0.2498(3) 0.62258(12) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.18824(19) -0.0960(3) 0.65169(12) 0.0173(6) Uani 1 1 d . . . . .
H10 H 0.235915 -0.114374 0.674881 0.021 Uiso 1 1 calc R U . . .
C11 C 0.13390(19) 0.1096(3) 0.64096(12) 0.0187(6) Uani 1 1 d . . . . .
C12 C 0.10897(19) -0.0844(3) 0.68332(12) 0.0184(6) Uani 1 1 d . . . . .
H12 H 0.118705 -0.099962 0.721349 0.022 Uiso 1 1 calc R U . . .
C13 C -0.02036(19) -0.2164(3) 0.68063(13) 0.0217(7) Uani 1 1 d . . . . .
H13A H -0.017897 -0.209598 0.719105 0.026 Uiso 1 1 calc R U . . .
H13B H -0.031535 -0.306848 0.671761 0.026 Uiso 1 1 calc R U . . .
C14 C 0.01667(19) 0.1077(3) 0.69996(12) 0.0189(6) Uani 1 1 d . . . . .
H14A H 0.015239 0.075580 0.736235 0.023 Uiso 1 1 calc R U . . .
H14B H 0.027228 0.200799 0.701466 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1411(2) -0.1793(3) 0.62482(12) 0.0205(7) Uani 1 1 d . . . . .
C16 C -0.1118(2) -0.0211(3) 0.68676(12) 0.0196(7) Uani 1 1 d . . . . .
H16 H -0.119216 -0.032886 0.725073 0.024 Uiso 1 1 calc R U . . .
C17 C -0.1001(2) 0.1780(3) 0.64631(12) 0.0198(7) Uani 1 1 d . . . . .
C18 C -0.1925(2) 0.0117(3) 0.65817(12) 0.0191(6) Uani 1 1 d . . . . .
H18 H -0.238155 0.019857 0.683038 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5194(2) 0.9289(4) 0.27822(16) 0.0344(9) Uani 1 1 d . . . . .
C20 C 0.5897(2) 0.8640(3) 0.28688(14) 0.0271(8) Uani 1 1 d . . . . .
H20 H 0.593610 0.802486 0.314052 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6575(2) 0.8894(3) 0.25476(13) 0.0225(7) Uani 1 1 d . . . . .
C22 C 0.7326(2) 0.8248(3) 0.26129(13) 0.0269(7) Uani 1 1 d . . . . .
H22 H 0.738298 0.760577 0.287281 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7974(2) 0.8547(3) 0.23007(14) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.847280 0.810752 0.234421 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7892(2) 0.9507(3) 0.19181(13) 0.0252(7) Uani 1 1 d . . . . .
C25 C 0.7169(2) 1.0108(3) 0.18372(13) 0.0240(7) Uani 1 1 d . . . . .
H25 H 0.712261 1.073675 0.157128 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6492(2) 0.9813(3) 0.21402(13) 0.0217(7) Uani 1 1 d . . . . .
C27 C 0.5741(2) 1.0429(3) 0.20571(15) 0.0294(8) Uani 1 1 d . . . . .
H27 H 0.568261 1.102604 0.178016 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5098(2) 1.0178(3) 0.23694(16) 0.0325(8) Uani 1 1 d . . . . .
H28 H 0.459449 1.059311 0.231040 0.039 Uiso 1 1 calc R U . . .
N1 N 0.24556(16) -0.1768(2) 0.44873(10) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.27256(17) 0.0515(2) 0.45885(10) 0.0193(6) Uani 1 1 d . . . . .
N3 N 0.24239(16) -0.1995(2) 0.53435(10) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.26316(17) 0.0293(2) 0.54447(10) 0.0188(6) Uani 1 1 d . . . . .
N5 N 0.17094(16) -0.2019(2) 0.61668(10) 0.0205(6) Uani 1 1 d . . . . .
N6 N 0.19478(17) 0.0283(2) 0.62698(10) 0.0200(6) Uani 1 1 d . . . . .
N7 N 0.05746(16) -0.1819(2) 0.66019(11) 0.0203(6) Uani 1 1 d . . . . .
N8 N 0.08266(16) 0.0459(2) 0.67317(10) 0.0192(6) Uani 1 1 d . . . . .
N9 N -0.08658(16) -0.1388(3) 0.66140(11) 0.0208(6) Uani 1 1 d . . . . .
N10 N -0.06144(17) 0.0867(3) 0.67553(11) 0.0210(6) Uani 1 1 d . . . . .
N11 N -0.20384(16) -0.0958(2) 0.62298(10) 0.0192(6) Uani 1 1 d . . . . .
N12 N -0.17484(16) 0.1318(2) 0.63296(11) 0.0208(6) 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
Ca1 O4W 2.382(3) . ?
Ca1 O2W 2.395(3) . ?
Ca1 O4 2.401(2) . ?
Ca1 O1 2.437(2) 1_565 ?
Ca1 O1W 2.447(3) . ?
Ca1 O3 2.453(2) 3_556 ?
Ca1 O3W 2.504(3) . ?
Ca1 O5W 2.677(4) . ?
O1 C3 1.229(4) . ?
O2 C9 1.231(4) . ?
O3 C15 1.235(4) . ?
O4 C6 1.224(4) . ?
O5 C11 1.225(4) . ?
O6 C17 1.219(4) . ?
O7 S1 1.458(3) . ?
O8 S1 1.445(3) . ?
O9 S1 1.444(3) . ?
O10 S2 1.380(4) . ?
O11 S2 1.368(6) . ?
O12 S2 1.503(6) . ?
S1 C24 1.782(4) . ?
S2 C19 1.772(4) . ?
C1 N12 1.444(4) 3_556 ?
C1 N1 1.455(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.444(4) . ?
C2 N11 1.446(4) 3_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N3 1.358(4) . ?
C3 N1 1.370(4) . ?
C4 N2 1.450(4) . ?
C4 N1 1.451(4) . ?
C4 C5 1.542(4) . ?
C4 H4 1.0000 . ?
C5 N3 1.449(4) . ?
C5 N4 1.458(4) . ?
C5 H5 1.0000 . ?
C6 N2 1.363(4) . ?
C6 N4 1.370(4) . ?
C7 N5 1.450(4) . ?
C7 N3 1.451(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.441(4) . ?
C8 N6 1.445(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N7 1.358(4) . ?
C9 N5 1.360(4) . ?
C10 N6 1.452(4) . ?
C10 N5 1.452(4) . ?
C10 C12 1.558(4) . ?
C10 H10 1.0000 . ?
C11 N8 1.366(4) . ?
C11 N6 1.370(4) . ?
C12 N7 1.450(4) . ?
C12 N8 1.454(4) . ?
C12 H12 1.0000 . ?
C13 N7 1.444(4) . ?
C13 N9 1.445(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N10 1.446(4) . ?
C14 N8 1.451(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N11 1.357(4) . ?
C15 N9 1.361(4) . ?
C16 N10 1.434(4) . ?
C16 N9 1.456(4) . ?
C16 C18 1.553(5) . ?
C16 H16 1.0000 . ?
C17 N12 1.367(4) . ?
C17 N10 1.368(4) . ?
C18 N12 1.445(4) . ?
C18 N11 1.452(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.363(6) . ?
C19 C28 1.417(6) . ?
C20 C21 1.426(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(5) . ?
C21 C26 1.426(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(5) . ?
C25 C26 1.408(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(5) . ?
C27 C28 1.367(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4W Ca1 O2W 151.37(12) . . ?
O4W Ca1 O4 77.15(10) . . ?
O2W Ca1 O4 102.83(9) . . ?
O4W Ca1 O1 80.80(10) . 1_565 ?
O2W Ca1 O1 84.01(9) . 1_565 ?
O4 Ca1 O1 144.60(8) . 1_565 ?
O4W Ca1 O1W 103.27(11) . . ?
O2W Ca1 O1W 93.45(10) . . ?
O4 Ca1 O1W 143.58(8) . . ?
O1 Ca1 O1W 68.60(8) 1_565 . ?
O4W Ca1 O3 134.55(11) . 3_556 ?
O2W Ca1 O3 72.48(9) . 3_556 ?
O4 Ca1 O3 81.40(8) . 3_556 ?
O1 Ca1 O3 132.93(8) 1_565 3_556 ?
O1W Ca1 O3 72.71(8) . 3_556 ?
O4W Ca1 O3W 77.56(12) . . ?
O2W Ca1 O3W 75.43(9) . . ?
O4 Ca1 O3W 71.62(8) . . ?
O1 Ca1 O3W 76.84(8) 1_565 . ?
O1W Ca1 O3W 144.66(9) . . ?
O3 Ca1 O3W 131.68(9) 3_556 . ?
O4W Ca1 O5W 66.84(14) . . ?
O2W Ca1 O5W 141.78(12) . . ?
O4 Ca1 O5W 80.94(12) . . ?
O1 Ca1 O5W 115.01(12) 1_565 . ?
O1W Ca1 O5W 66.65(11) . . ?
O3 Ca1 O5W 70.54(11) 3_556 . ?
O3W Ca1 O5W 138.99(11) . . ?
C3 O1 Ca1 146.4(2) . 1_545 ?
C15 O3 Ca1 152.7(2) . 3_556 ?
C6 O4 Ca1 153.8(2) . . ?
O9 S1 O8 112.77(19) . . ?
O9 S1 O7 112.8(2) . . ?
O8 S1 O7 113.01(18) . . ?
O9 S1 C24 105.62(18) . . ?
O8 S1 C24 105.85(16) . . ?
O7 S1 C24 106.00(17) . . ?
O11 S2 O10 123.3(4) . . ?
O11 S2 O12 108.0(5) . . ?
O10 S2 O12 102.7(4) . . ?
O11 S2 C19 109.3(3) . . ?
O10 S2 C19 107.7(2) . . ?
O12 S2 C19 104.1(2) . . ?
N12 C1 N1 114.1(3) 3_556 . ?
N12 C1 H1A 108.7 3_556 . ?
N1 C1 H1A 108.7 . . ?
N12 C1 H1B 108.7 3_556 . ?
N1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 N11 113.6(3) . 3_556 ?
N2 C2 H2A 108.9 . . ?
N11 C2 H2A 108.9 3_556 . ?
N2 C2 H2B 108.9 . . ?
N11 C2 H2B 108.9 3_556 . ?
H2A C2 H2B 107.7 . . ?
O1 C3 N3 126.4(3) . . ?
O1 C3 N1 125.4(3) . . ?
N3 C3 N1 108.3(3) . . ?
N2 C4 N1 114.7(3) . . ?
N2 C4 C5 103.1(2) . . ?
N1 C4 C5 103.4(2) . . ?
N2 C4 H4 111.7 . . ?
N1 C4 H4 111.7 . . ?
C5 C4 H4 111.7 . . ?
N3 C5 N4 113.6(3) . . ?
N3 C5 C4 103.3(2) . . ?
N4 C5 C4 103.7(2) . . ?
N3 C5 H5 111.9 . . ?
N4 C5 H5 111.9 . . ?
C4 C5 H5 111.9 . . ?
O4 C6 N2 126.1(3) . . ?
O4 C6 N4 125.6(3) . . ?
N2 C6 N4 108.4(3) . . ?
N5 C7 N3 114.2(3) . . ?
N5 C7 H7A 108.7 . . ?
N3 C7 H7A 108.7 . . ?
N5 C7 H7B 108.7 . . ?
N3 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N4 C8 N6 113.6(3) . . ?
N4 C8 H8A 108.8 . . ?
N6 C8 H8A 108.8 . . ?
N4 C8 H8B 108.8 . . ?
N6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O2 C9 N7 125.6(3) . . ?
O2 C9 N5 125.6(3) . . ?
N7 C9 N5 108.7(3) . . ?
N6 C10 N5 115.4(3) . . ?
N6 C10 C12 103.1(2) . . ?
N5 C10 C12 102.8(2) . . ?
N6 C10 H10 111.6 . . ?
N5 C10 H10 111.6 . . ?
C12 C10 H10 111.6 . . ?
O5 C11 N8 125.6(3) . . ?
O5 C11 N6 125.5(3) . . ?
N8 C11 N6 108.8(3) . . ?
N7 C12 N8 114.4(3) . . ?
N7 C12 C10 103.1(2) . . ?
N8 C12 C10 103.4(2) . . ?
N7 C12 H12 111.8 . . ?
N8 C12 H12 111.8 . . ?
C10 C12 H12 111.8 . . ?
N7 C13 N9 114.3(3) . . ?
N7 C13 H13A 108.7 . . ?
N9 C13 H13A 108.7 . . ?
N7 C13 H13B 108.7 . . ?
N9 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N10 C14 N8 113.7(3) . . ?
N10 C14 H14A 108.8 . . ?
N8 C14 H14A 108.8 . . ?
N10 C14 H14B 108.8 . . ?
N8 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O3 C15 N11 126.0(3) . . ?
O3 C15 N9 125.1(3) . . ?
N11 C15 N9 108.9(3) . . ?
N10 C16 N9 113.8(3) . . ?
N10 C16 C18 103.3(2) . . ?
N9 C16 C18 103.0(2) . . ?
N10 C16 H16 112.0 . . ?
N9 C16 H16 112.0 . . ?
C18 C16 H16 112.0 . . ?
O6 C17 N12 127.1(3) . . ?
O6 C17 N10 125.1(3) . . ?
N12 C17 N10 107.8(3) . . ?
N12 C18 N11 114.8(3) . . ?
N12 C18 C16 103.0(2) . . ?
N11 C18 C16 103.0(2) . . ?
N12 C18 H18 111.8 . . ?
N11 C18 H18 111.8 . . ?
C16 C18 H18 111.8 . . ?
C20 C19 C28 122.3(3) . . ?
C20 C19 S2 120.4(3) . . ?
C28 C19 S2 117.1(3) . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 C20 122.5(3) . . ?
C26 C21 C20 118.7(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 S1 119.3(3) . . ?
C23 C24 S1 120.0(3) . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 C21 118.9(3) . . ?
C27 C26 C21 119.6(3) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C19 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C19 C28 H28 120.5 . . ?
C3 N1 C4 112.0(2) . . ?
C3 N1 C1 122.8(3) . . ?
C4 N1 C1 124.1(3) . . ?
C6 N2 C2 122.6(3) . . ?
C6 N2 C4 112.9(2) . . ?
C2 N2 C4 124.1(3) . . ?
C3 N3 C5 112.7(3) . . ?
C3 N3 C7 123.0(3) . . ?
C5 N3 C7 123.0(3) . . ?
C6 N4 C8 122.7(3) . . ?
C6 N4 C5 111.9(2) . . ?
C8 N4 C5 123.1(3) . . ?
C9 N5 C7 123.1(3) . . ?
C9 N5 C10 112.7(3) . . ?
C7 N5 C10 123.7(3) . . ?
C11 N6 C8 122.7(3) . . ?
C11 N6 C10 112.4(3) . . ?
C8 N6 C10 124.1(3) . . ?
C9 N7 C13 123.3(3) . . ?
C9 N7 C12 112.6(3) . . ?
C13 N7 C12 123.3(3) . . ?
C11 N8 C14 123.2(3) . . ?
C11 N8 C12 112.2(3) . . ?
C14 N8 C12 123.9(3) . . ?
C15 N9 C13 123.6(3) . . ?
C15 N9 C16 112.3(3) . . ?
C13 N9 C16 122.9(3) . . ?
C17 N10 C16 113.0(3) . . ?
C17 N10 C14 122.7(3) . . ?
C16 N10 C14 123.5(3) . . ?
C15 N11 C2 123.0(3) . 3_556 ?
C15 N11 C18 112.6(3) . . ?
C2 N11 C18 124.3(3) 3_556 . ?
C17 N12 C1 121.9(3) . 3_556 ?
C17 N12 C18 112.5(3) . . ?
C1 N12 C18 124.3(3) 3_556 . ?

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
Ca1 O1 C3 N3 -89.0(5) 1_545 . . . ?
Ca1 O1 C3 N1 90.7(5) 1_545 . . . ?
N2 C4 C5 N3 121.6(2) . . . . ?
N1 C4 C5 N3 1.8(3) . . . . ?
N2 C4 C5 N4 2.8(3) . . . . ?
N1 C4 C5 N4 -116.9(3) . . . . ?
Ca1 O4 C6 N2 16.1(7) . . . . ?
Ca1 O4 C6 N4 -164.9(3) . . . . ?
N6 C10 C12 N7 118.1(3) . . . . ?
N5 C10 C12 N7 -2.2(3) . . . . ?
N6 C10 C12 N8 -1.4(3) . . . . ?
N5 C10 C12 N8 -121.6(2) . . . . ?
Ca1 O3 C15 N11 12.3(7) 3_556 . . . ?
Ca1 O3 C15 N9 -169.5(3) 3_556 . . . ?
N10 C16 C18 N12 2.2(3) . . . . ?
N9 C16 C18 N12 -116.5(3) . . . . ?
N10 C16 C18 N11 122.0(3) . . . . ?
N9 C16 C18 N11 3.3(3) . . . . ?
O11 S2 C19 C20 15.7(5) . . . . ?
O10 S2 C19 C20 152.0(4) . . . . ?
O12 S2 C19 C20 -99.5(5) . . . . ?
O11 S2 C19 C28 -168.4(4) . . . . ?
O10 S2 C19 C28 -32.1(5) . . . . ?
O12 S2 C19 C28 76.4(4) . . . . ?
C28 C19 C20 C21 2.5(6) . . . . ?
S2 C19 C20 C21 178.2(3) . . . . ?
C19 C20 C21 C22 -179.5(3) . . . . ?
C19 C20 C21 C26 -0.6(5) . . . . ?
C26 C21 C22 C23 2.7(5) . . . . ?
C20 C21 C22 C23 -178.4(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 -2.8(5) . . . . ?
C22 C23 C24 S1 175.7(3) . . . . ?
O9 S1 C24 C25 -120.2(3) . . . . ?
O8 S1 C24 C25 120.0(3) . . . . ?
O7 S1 C24 C25 -0.3(3) . . . . ?
O9 S1 C24 C23 61.4(3) . . . . ?
O8 S1 C24 C23 -58.4(3) . . . . ?
O7 S1 C24 C23 -178.7(3) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
S1 C24 C25 C26 -176.8(3) . . . . ?
C24 C25 C26 C27 -179.8(3) . . . . ?
C24 C25 C26 C21 1.7(5) . . . . ?
C22 C21 C26 C25 -3.8(5) . . . . ?
C20 C21 C26 C25 177.2(3) . . . . ?
C22 C21 C26 C27 177.6(3) . . . . ?
C20 C21 C26 C27 -1.3(5) . . . . ?
C25 C26 C27 C28 -177.0(3) . . . . ?
C21 C26 C27 C28 1.5(5) . . . . ?
C26 C27 C28 C19 0.2(6) . . . . ?
C20 C19 C28 C27 -2.3(6) . . . . ?
S2 C19 C28 C27 -178.1(3) . . . . ?
O1 C3 N1 C4 -172.8(3) . . . . ?
N3 C3 N1 C4 6.9(4) . . . . ?
O1 C3 N1 C1 -4.0(5) . . . . ?
N3 C3 N1 C1 175.7(3) . . . . ?
N2 C4 N1 C3 -116.8(3) . . . . ?
C5 C4 N1 C3 -5.3(3) . . . . ?
N2 C4 N1 C1 74.5(4) . . . . ?
C5 C4 N1 C1 -174.0(3) . . . . ?
N12 C1 N1 C3 106.3(3) 3_556 . . . ?
N12 C1 N1 C4 -86.2(4) 3_556 . . . ?
O4 C6 N2 C2 5.2(5) . . . . ?
N4 C6 N2 C2 -174.0(3) . . . . ?
O4 C6 N2 C4 178.1(3) . . . . ?
N4 C6 N2 C4 -1.0(4) . . . . ?
N11 C2 N2 C6 -99.2(3) 3_556 . . . ?
N11 C2 N2 C4 88.7(4) 3_556 . . . ?
N1 C4 N2 C6 110.4(3) . . . . ?
C5 C4 N2 C6 -1.2(3) . . . . ?
N1 C4 N2 C2 -76.8(4) . . . . ?
C5 C4 N2 C2 171.6(3) . . . . ?
O1 C3 N3 C5 174.2(3) . . . . ?
N1 C3 N3 C5 -5.6(3) . . . . ?
O1 C3 N3 C7 7.1(5) . . . . ?
N1 C3 N3 C7 -172.6(3) . . . . ?
N4 C5 N3 C3 113.7(3) . . . . ?
C4 C5 N3 C3 2.2(3) . . . . ?
N4 C5 N3 C7 -79.2(4) . . . . ?
C4 C5 N3 C7 169.2(3) . . . . ?
N5 C7 N3 C3 -108.5(3) . . . . ?
N5 C7 N3 C5 85.8(4) . . . . ?
O4 C6 N4 C8 -13.1(5) . . . . ?
N2 C6 N4 C8 166.1(3) . . . . ?
O4 C6 N4 C5 -176.1(3) . . . . ?
N2 C6 N4 C5 3.1(4) . . . . ?
N6 C8 N4 C6 110.4(3) . . . . ?
N6 C8 N4 C5 -88.4(4) . . . . ?
N3 C5 N4 C6 -115.1(3) . . . . ?
C4 C5 N4 C6 -3.7(3) . . . . ?
N3 C5 N4 C8 82.0(4) . . . . ?
C4 C5 N4 C8 -166.7(3) . . . . ?
O2 C9 N5 C7 -5.7(5) . . . . ?
N7 C9 N5 C7 172.3(3) . . . . ?
O2 C9 N5 C10 -177.7(3) . . . . ?
N7 C9 N5 C10 0.3(4) . . . . ?
N3 C7 N5 C9 102.9(3) . . . . ?
N3 C7 N5 C10 -86.0(4) . . . . ?
N6 C10 N5 C9 -110.2(3) . . . . ?
C12 C10 N5 C9 1.2(3) . . . . ?
N6 C10 N5 C7 77.9(4) . . . . ?
C12 C10 N5 C7 -170.7(3) . . . . ?
O5 C11 N6 C8 4.4(5) . . . . ?
N8 C11 N6 C8 -172.5(3) . . . . ?
O5 C11 N6 C10 174.6(3) . . . . ?
N8 C11 N6 C10 -2.2(4) . . . . ?
N4 C8 N6 C11 -106.4(3) . . . . ?
N4 C8 N6 C10 84.5(4) . . . . ?
N5 C10 N6 C11 113.4(3) . . . . ?
C12 C10 N6 C11 2.2(3) . . . . ?
N5 C10 N6 C8 -76.5(4) . . . . ?
C12 C10 N6 C8 172.3(3) . . . . ?
O2 C9 N7 C13 5.4(5) . . . . ?
N5 C9 N7 C13 -172.6(3) . . . . ?
O2 C9 N7 C12 176.0(3) . . . . ?
N5 C9 N7 C12 -2.0(4) . . . . ?
N9 C13 N7 C9 -103.6(3) . . . . ?
N9 C13 N7 C12 86.8(4) . . . . ?
N8 C12 N7 C9 114.2(3) . . . . ?
C10 C12 N7 C9 2.6(3) . . . . ?
N8 C12 N7 C13 -75.2(4) . . . . ?
C10 C12 N7 C13 173.2(3) . . . . ?
O5 C11 N8 C14 -4.0(5) . . . . ?
N6 C11 N8 C14 172.8(3) . . . . ?
O5 C11 N8 C12 -175.6(3) . . . . ?
N6 C11 N8 C12 1.2(4) . . . . ?
N10 C14 N8 C11 101.3(3) . . . . ?
N10 C14 N8 C12 -88.1(4) . . . . ?
N7 C12 N8 C11 -111.2(3) . . . . ?
C10 C12 N8 C11 0.2(3) . . . . ?
N7 C12 N8 C14 77.3(4) . . . . ?
C10 C12 N8 C14 -171.3(3) . . . . ?
O3 C15 N9 C13 -10.6(5) . . . . ?
N11 C15 N9 C13 167.9(3) . . . . ?
O3 C15 N9 C16 -178.4(3) . . . . ?
N11 C15 N9 C16 0.1(4) . . . . ?
N7 C13 N9 C15 104.2(3) . . . . ?
N7 C13 N9 C16 -89.3(4) . . . . ?
N10 C16 N9 C15 -113.3(3) . . . . ?
C18 C16 N9 C15 -2.2(3) . . . . ?
N10 C16 N9 C13 78.8(4) . . . . ?
C18 C16 N9 C13 -170.1(3) . . . . ?
O6 C17 N10 C16 174.0(3) . . . . ?
N12 C17 N10 C16 -5.0(4) . . . . ?
O6 C17 N10 C14 4.3(5) . . . . ?
N12 C17 N10 C14 -174.7(3) . . . . ?
N9 C16 N10 C17 112.5(3) . . . . ?
C18 C16 N10 C17 1.6(3) . . . . ?
N9 C16 N10 C14 -77.8(4) . . . . ?
C18 C16 N10 C14 171.2(3) . . . . ?
N8 C14 N10 C17 -103.8(3) . . . . ?
N8 C14 N10 C16 87.6(4) . . . . ?
O3 C15 N11 C2 3.2(5) . . . 3_556 ?
N9 C15 N11 C2 -175.2(3) . . . 3_556 ?
O3 C15 N11 C18 -179.2(3) . . . . ?
N9 C15 N11 C18 2.4(4) . . . . ?
N12 C18 N11 C15 107.7(3) . . . . ?
C16 C18 N11 C15 -3.6(3) . . . . ?
N12 C18 N11 C2 -74.8(4) . . . 3_556 ?
C16 C18 N11 C2 174.0(3) . . . 3_556 ?
O6 C17 N12 C1 -4.8(5) . . . 3_556 ?
N10 C17 N12 C1 174.2(3) . . . 3_556 ?
O6 C17 N12 C18 -172.4(3) . . . . ?
N10 C17 N12 C18 6.7(4) . . . . ?
N11 C18 N12 C17 -116.7(3) . . . . ?
C16 C18 N12 C17 -5.5(3) . . . . ?
N11 C18 N12 C1 76.1(4) . . . 3_556 ?
C16 C18 N12 C1 -172.7(3) . . . 3_556 ?

_refine_diff_density_max         2.511
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.093

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.019 0.000 1015 334 ' '
2 0.000 0.000 0.500 85 9 ' '
3 0.500 0.500 0.000 85 9 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_g_sq
_database_code_depnum_ccdc_archive 'CCDC 1986744'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 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         ?
_chemical_formula_sum            'C56 H48 Ba2 N24 O30 S4'
_chemical_formula_weight         1940.10

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'
Ba Ba -0.3244 2.2819 '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                   27.899(3)
_cell_length_b                   15.2073(16)
_cell_length_c                   39.875(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.296(2)
_cell_angle_gamma                90
_cell_volume                     16238(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.14

_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             7744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.160
_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_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43541
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.064
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14290
_reflns_number_gt                11353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0464P)²+55.3839P] 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         14290
_refine_ls_number_parameters     1075
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_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
Ba1 Ba 0.56316(2) 0.79912(2) 0.72477(2) 0.03395(9) Uani 1 1 d . . . . .
Ba2 Ba 0.73009(2) 0.96252(2) 0.98562(2) 0.04449(10) Uani 1 1 d . . . . .
O1 O 0.63374(12) 0.9187(2) 0.76096(9) 0.0439(9) Uani 1 1 d . . . . .
O2 O 0.63440(12) 0.6973(3) 0.76951(9) 0.0474(9) Uani 1 1 d . . . . .
O3 O 0.55441(12) 0.5951(3) 0.80794(9) 0.0489(9) Uani 1 1 d . . . . .
O4 O 0.46865(12) 0.6998(2) 0.83623(8) 0.0401(8) Uani 1 1 d . . . . .
O5 O 0.46725(12) 0.9185(2) 0.82910(8) 0.0392(8) Uani 1 1 d . . . . .
O6 O 0.55313(15) 1.0285(3) 0.79360(11) 0.0661(13) Uani 1 1 d . . . . .
O7 O 0.69837(12) 1.0794(3) 0.93452(9) 0.0516(10) Uani 1 1 d . . . . .
O8 O 0.62645(11) 0.9554(2) 0.96428(9) 0.0426(9) Uani 1 1 d . . . . .
O9 O 0.62903(12) 0.7155(2) 0.96980(10) 0.0509(10) Uani 1 1 d . . . . .
O10 O 0.70463(11) 0.5809(3) 0.95043(8) 0.0442(9) Uani 1 1 d . . . . .
O11 O 0.77409(14) 0.7163(3) 0.91323(9) 0.0510(10) Uani 1 1 d . . . . .
O12 O 0.77454(15) 0.9504(3) 0.90706(9) 0.0544(10) Uani 1 1 d . . . . .
O13 O 0.64075(12) 0.7793(2) 0.69465(9) 0.0424(9) Uani 1 1 d . . . . .
O14 O 0.70018(16) 0.7874(3) 0.66132(11) 0.0641(12) Uani 1 1 d . . . . .
O15 O 0.71655(14) 0.6950(3) 0.71156(10) 0.0627(12) Uani 1 1 d . . . . .
O16 O 0.5003(4) 0.3713(7) 0.5097(3) 0.080(4) Uani 0.473(13) 1 d . U P A 1
O17 O 0.5797(4) 0.3008(6) 0.5228(2) 0.078(4) Uani 0.525(13) 1 d . U P A 1
O18 O 0.5266(2) 0.2752(3) 0.55953(14) 0.0893(16) Uani 1 1 d . . . . .
O19 O 0.69538(17) 1.0785(3) 1.02767(11) 0.0693(12) Uani 1 1 d . . . . .
O20 O 0.6824(2) 1.1942(3) 1.06495(12) 0.0794(14) Uani 1 1 d . . . . .
O21 O 0.61520(18) 1.1472(4) 1.01583(13) 0.0887(16) Uani 1 1 d . . . . .
O22 O 0.5635(2) 0.7111(3) 1.16836(14) 0.0840(15) Uani 1 1 d . . . . .
O23 O 0.64676(18) 0.7280(4) 1.20543(18) 0.118(3) Uani 1 1 d . . . . .
O24 O 0.57987(18) 0.8112(3) 1.21724(12) 0.0747(13) Uani 1 1 d . . . . .
O1W O 0.45081(18) 0.7837(4) 0.70198(14) 0.0953(19) Uani 1 1 d . . . . .
O2W O 0.5000 0.9128(3) 0.7500 0.0471(13) Uani 1 2 d S T P . .
O3W O 0.69695(18) 0.8167(3) 0.93597(13) 0.0799(14) Uani 1 1 d . . . . .
O4W O 0.81480(15) 0.8924(4) 0.97348(10) 0.0747(14) Uani 1 1 d . . . . .
O5W O 0.7961(2) 1.1047(5) 1.0011(2) 0.153(3) Uani 1 1 d . . . . .
O6W O 0.69537(16) 0.8290(3) 1.01702(10) 0.0676(13) Uani 1 1 d . . . . .
S1 S 0.67893(4) 0.73337(9) 0.68326(3) 0.0354(3) Uani 1 1 d . . . . .
S2 S 0.53352(10) 0.34456(15) 0.53718(5) 0.0985(8) Uani 1 1 d . . . . .
S3 S 0.66028(6) 1.12258(11) 1.04248(4) 0.0545(4) Uani 1 1 d . . . . .
S4 S 0.59939(5) 0.77049(11) 1.19155(4) 0.0558(4) Uani 1 1 d . . . . .
C1 C 0.67295(17) 0.9396(3) 0.78261(12) 0.0348(11) Uani 1 1 d . . . . .
C2 C 0.75582(16) 0.9349(3) 0.81659(12) 0.0358(11) Uani 1 1 d . . . . .
H2 H 0.7847 0.9398 0.8072 0.043 Uiso 1 1 calc R U . . .
C3 C 0.76307(17) 0.9602(3) 0.87547(12) 0.0374(12) Uani 1 1 d . . . . .
C4 C 0.73411(16) 1.0259(3) 0.82075(11) 0.0329(11) Uani 1 1 d . . . . .
H4 H 0.7513 1.0729 0.8119 0.039 Uiso 1 1 calc R U . . .
C5 C 0.64861(18) 1.0913(3) 0.79275(12) 0.0378(12) Uani 1 1 d . . . . .
H5A H 0.6237 1.0814 0.7706 0.045 Uiso 1 1 calc R U . . .
H5B H 0.6673 1.1435 0.7903 0.045 Uiso 1 1 calc R U . . .
C6 C 0.73343(16) 1.1123(3) 0.87509(13) 0.0372(12) Uani 1 1 d . . . . .
H6A H 0.7413 1.1625 0.8626 0.045 Uiso 1 1 calc R U . . .
H6B H 0.7560 1.1132 0.8985 0.045 Uiso 1 1 calc R U . . .
C7 C 0.57756(18) 1.0738(4) 0.81721(13) 0.0402(12) Uani 1 1 d . . . . .
C8 C 0.64237(17) 1.1601(3) 0.85050(12) 0.0348(11) Uani 1 1 d . . . . .
H8 H 0.6507 1.2197 0.8446 0.042 Uiso 1 1 calc R U . . .
C9 C 0.67026(17) 1.1068(3) 0.90712(12) 0.0359(11) Uani 1 1 d . . . . .
C10 C 0.59895(17) 1.1606(3) 0.86744(12) 0.0347(11) Uani 1 1 d . . . . .
H10 H 0.5849 1.2196 0.8675 0.042 Uiso 1 1 calc R U . . .
C11 C 0.51249(16) 1.0895(3) 0.84689(13) 0.0375(12) Uani 1 1 d . . . . .
H11A H 0.5008 1.1448 0.8539 0.045 Uiso 1 1 calc R U . . .
H11B H 0.4919 1.0761 0.8235 0.045 Uiso 1 1 calc R U . . .
C12 C 0.59667(17) 1.1201(3) 0.92909(12) 0.0364(11) Uani 1 1 d . . . . .
H12A H 0.6213 1.1207 0.9518 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5747 1.1700 0.9281 0.044 Uiso 1 1 calc R U . . .
C13 C 0.48199(16) 0.9440(3) 0.85928(12) 0.0308(10) Uani 1 1 d . . . . .
C14 C 0.51526(16) 1.0357(3) 0.90756(12) 0.0318(10) Uani 1 1 d . . . . .
H14 H 0.4966 1.0857 0.9130 0.038 Uiso 1 1 calc R U . . .
C15 C 0.58395(16) 0.9685(3) 0.94568(11) 0.0295(10) Uani 1 1 d . . . . .
C16 C 0.49871(15) 0.9476(3) 0.92015(11) 0.0297(10) Uani 1 1 d . . . . .
H16 H 0.4745 0.9567 0.9335 0.036 Uiso 1 1 calc R U . . .
C17 C 0.44797(16) 0.8206(3) 0.88626(13) 0.0337(11) Uani 1 1 d . . . . .
H17A H 0.4249 0.8165 0.8630 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4283 0.8256 0.9027 0.040 Uiso 1 1 calc R U . . .
C18 C 0.54742(19) 0.8347(3) 0.96344(12) 0.0366(11) Uani 1 1 d . . . . .
H18A H 0.5193 0.8359 0.9733 0.044 Uiso 1 1 calc R U . . .
H18B H 0.5777 0.8375 0.9827 0.044 Uiso 1 1 calc R U . . .
C19 C 0.48302(15) 0.6858(3) 0.86783(12) 0.0309(10) Uani 1 1 d . . . . .
C20 C 0.50058(16) 0.7076(3) 0.92795(11) 0.0322(10) Uani 1 1 d . . . . .
H20 H 0.4778 0.7060 0.9427 0.039 Uiso 1 1 calc R U . . .
C21 C 0.58625(16) 0.6956(3) 0.95301(12) 0.0334(11) Uani 1 1 d . . . . .
C22 C 0.51827(15) 0.6143(3) 0.92131(11) 0.0301(10) Uani 1 1 d . . . . .
H22 H 0.5004 0.5682 0.9301 0.036 Uiso 1 1 calc R U . . .
C23 C 0.51690(16) 0.5379(3) 0.86415(13) 0.0337(11) Uani 1 1 d . . . . .
H23A H 0.4949 0.5406 0.8405 0.040 Uiso 1 1 calc R U . . .
H23B H 0.5090 0.4846 0.8749 0.040 Uiso 1 1 calc R U . . .
C24 C 0.60253(17) 0.5391(3) 0.94605(12) 0.0353(11) Uani 1 1 d . . . . .
H24A H 0.6271 0.5456 0.9686 0.042 Uiso 1 1 calc R U . . .
H24B H 0.5825 0.4878 0.9472 0.042 Uiso 1 1 calc R U . . .
C25 C 0.58101(16) 0.5558(3) 0.83322(12) 0.0328(11) Uani 1 1 d . . . . .
C26 C 0.60648(16) 0.4819(3) 0.88664(12) 0.0332(11) Uani 1 1 d . . . . .
H26 H 0.5954 0.4220 0.8895 0.040 Uiso 1 1 calc R U . . .
C27 C 0.67661(16) 0.5490(3) 0.92421(13) 0.0342(11) Uani 1 1 d . . . . .
C28 C 0.64976(17) 0.4833(3) 0.86902(13) 0.0350(11) Uani 1 1 d . . . . .
H28 H 0.6604 0.4237 0.8650 0.042 Uiso 1 1 calc R U . . .
C29 C 0.65197(18) 0.5363(3) 0.80908(13) 0.0392(12) Uani 1 1 d . . . . .
H29A H 0.6707 0.4829 0.8086 0.047 Uiso 1 1 calc R U . . .
H29B H 0.6264 0.5409 0.7869 0.047 Uiso 1 1 calc R U . . .
C30 C 0.73895(16) 0.5393(3) 0.89133(13) 0.0356(11) Uani 1 1 d . . . . .
H30A H 0.7481 0.4854 0.8817 0.043 Uiso 1 1 calc R U . . .
H30B H 0.7615 0.5466 0.9146 0.043 Uiso 1 1 calc R U . . .
C31 C 0.67502(18) 0.6810(3) 0.79104(12) 0.0355(11) Uani 1 1 d . . . . .
C32 C 0.73697(16) 0.6066(3) 0.83249(12) 0.0328(11) Uani 1 1 d . . . . .
H32 H 0.7539 0.5557 0.8259 0.039 Uiso 1 1 calc R U . . .
C33 C 0.76426(17) 0.6921(3) 0.88279(13) 0.0364(11) Uani 1 1 d . . . . .
C34 C 0.75814(17) 0.6940(3) 0.82291(12) 0.0356(11) Uani 1 1 d . . . . .
H34 H 0.7871 0.6844 0.8140 0.043 Uiso 1 1 calc R U . . .
C35 C 0.72010(17) 0.8074(3) 0.77602(11) 0.0341(11) Uani 1 1 d . . . . .
H35A H 0.7522 0.8065 0.7711 0.041 Uiso 1 1 calc R U . . .
H35B H 0.6945 0.8036 0.7539 0.041 Uiso 1 1 calc R U . . .
C36 C 0.79992(18) 0.8220(3) 0.86189(14) 0.0400(12) Uani 1 1 d . . . . .
H36A H 0.8174 0.8262 0.8866 0.048 Uiso 1 1 calc R U . . .
H36B H 0.8249 0.8196 0.8492 0.048 Uiso 1 1 calc R U . . .
C37 C 0.64911(16) 0.6444(3) 0.65701(12) 0.0365(11) Uani 1 1 d . . . . .
C38 C 0.63381(18) 0.5714(4) 0.67403(13) 0.0416(12) Uani 1 1 d . . . . .
H38 H 0.6392 0.5725 0.6981 0.050 Uiso 1 1 calc R U . . .
C39 C 0.61175(19) 0.5012(4) 0.65565(14) 0.0450(13) Uani 1 1 d . . . . .
H39 H 0.6022 0.4536 0.6670 0.054 Uiso 1 1 calc R U . . .
C40 C 0.60305(18) 0.5001(4) 0.61860(13) 0.0399(12) Uani 1 1 d . . . . .
C41 C 0.57789(18) 0.4281(4) 0.59853(13) 0.0443(13) Uani 1 1 d . . . . .
H41 H 0.5687 0.3796 0.6095 0.053 Uiso 1 1 calc R U . . .
C42 C 0.56726(19) 0.4308(4) 0.56306(14) 0.0478(14) Uani 1 1 d . . . . .
C43 C 0.5815(2) 0.5019(4) 0.54622(15) 0.0560(16) Uani 1 1 d . . . . .
H43 H 0.5742 0.5020 0.5220 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6061(2) 0.5713(4) 0.56480(14) 0.0498(14) Uani 1 1 d . . . . .
H44 H 0.6158 0.6182 0.5532 0.060 Uiso 1 1 calc R U . . .
C45 C 0.61695(17) 0.5724(3) 0.60143(13) 0.0379(12) Uani 1 1 d . . . . .
C46 C 0.64156(17) 0.6450(4) 0.62181(13) 0.0397(12) Uani 1 1 d . . . . .
H46 H 0.6524 0.6924 0.6111 0.048 Uiso 1 1 calc R U . . .
C47 C 0.64228(18) 1.0419(4) 1.06885(14) 0.0427(13) Uani 1 1 d . . . . .
C48 C 0.64925(17) 1.0565(4) 1.10355(13) 0.0399(12) Uani 1 1 d . . . . .
H48 H 0.6626 1.1096 1.1135 0.048 Uiso 1 1 calc R U . . .
C49 C 0.63608(16) 0.9901(4) 1.12450(13) 0.0379(12) Uani 1 1 d . . . . .
C50 C 0.64332(19) 1.0013(4) 1.16107(14) 0.0443(13) Uani 1 1 d . . . . .
H50 H 0.6566 1.0537 1.1718 0.053 Uiso 1 1 calc R U . . .
C51 C 0.63092(19) 0.9356(4) 1.18054(14) 0.0483(14) Uani 1 1 d . . . . .
H51 H 0.6357 0.9437 1.2044 0.058 Uiso 1 1 calc R U . . .
C52 C 0.61123(17) 0.8565(4) 1.16488(14) 0.0417(12) Uani 1 1 d . . . . .
C53 C 0.60364(18) 0.8430(4) 1.12993(15) 0.0470(13) Uani 1 1 d . . . . .
H53 H 0.5906 0.7898 1.1199 0.056 Uiso 1 1 calc R U . . .
C54 C 0.61580(17) 0.9105(3) 1.10885(14) 0.0399(12) Uani 1 1 d . . . . .
C55 C 0.6089(2) 0.8991(4) 1.07243(15) 0.0520(14) Uani 1 1 d . . . . .
H55 H 0.5953 0.8469 1.0618 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6220(2) 0.9632(4) 1.05296(15) 0.0535(15) Uani 1 1 d . . . . .
H56 H 0.6175 0.9548 1.0292 0.064 Uiso 1 1 calc R U . . .
N1 N 0.68211(14) 1.0175(3) 0.80004(10) 0.0339(9) Uani 1 1 d . . . . .
N2 N 0.74182(14) 1.0331(3) 0.85789(10) 0.0366(9) Uani 1 1 d . . . . .
N3 N 0.71479(13) 0.8895(3) 0.79240(10) 0.0337(9) Uani 1 1 d . . . . .
N4 N 0.77008(14) 0.9001(3) 0.85151(10) 0.0368(9) Uani 1 1 d . . . . .
N5 N 0.71650(14) 0.7315(3) 0.79667(10) 0.0362(9) Uani 1 1 d . . . . .
N6 N 0.77151(14) 0.7412(3) 0.85582(10) 0.0374(9) Uani 1 1 d . . . . .
N7 N 0.68508(14) 0.6102(3) 0.81261(10) 0.0360(9) Uani 1 1 d . . . . .
N8 N 0.74581(14) 0.6123(3) 0.86984(10) 0.0367(9) Uani 1 1 d . . . . .
N9 N 0.62808(13) 0.5291(3) 0.83647(10) 0.0361(9) Uani 1 1 d . . . . .
N10 N 0.68868(13) 0.5304(3) 0.89408(10) 0.0353(9) Uani 1 1 d . . . . .
N11 N 0.56798(13) 0.5328(3) 0.86262(10) 0.0352(9) Uani 1 1 d . . . . .
N12 N 0.62829(13) 0.5244(3) 0.91977(10) 0.0339(9) Uani 1 1 d . . . . .
N13 N 0.57065(13) 0.6156(3) 0.93966(10) 0.0331(9) Uani 1 1 d . . . . .
N14 N 0.50719(14) 0.6126(3) 0.88341(9) 0.0317(9) Uani 1 1 d . . . . .
N15 N 0.54673(13) 0.7521(3) 0.94504(10) 0.0322(9) Uani 1 1 d . . . . .
N16 N 0.47628(13) 0.7404(3) 0.89342(10) 0.0307(9) Uani 1 1 d . . . . .
N17 N 0.47697(13) 0.8995(3) 0.88816(9) 0.0313(9) Uani 1 1 d . . . . .
N18 N 0.54508(13) 0.9113(3) 0.94170(10) 0.0336(9) Uani 1 1 d . . . . .
N19 N 0.50536(14) 1.0223(3) 0.86999(10) 0.0326(9) Uani 1 1 d . . . . .
N20 N 0.56786(13) 1.0407(3) 0.92591(10) 0.0319(9) Uani 1 1 d . . . . .
N21 N 0.56321(13) 1.1008(3) 0.84572(10) 0.0349(9) Uani 1 1 d . . . . .
N22 N 0.62190(13) 1.1297(3) 0.90238(10) 0.0379(10) Uani 1 1 d . . . . .
N23 N 0.62331(14) 1.1072(3) 0.81958(9) 0.0352(9) Uani 1 1 d . . . . .
N24 N 0.68276(13) 1.1212(3) 0.87724(10) 0.0360(9) Uani 1 1 d . . . . .
O7W O 0.5000 0.6816(9) 0.7500 0.175(7) Uani 0.8 2 d S T P . .
O16' O 0.4746(4) 0.3897(7) 0.5328(3) 0.083(4) Uani 0.527(13) 1 d . U P A 2
O17' O 0.5337(6) 0.3498(10) 0.5047(4) 0.111(6) Uani 0.475(13) 1 d . U P A 2
O7W' O 0.4549(14) 0.648(3) 0.7690(9) 0.064(12) Uani 0.1 1 d . . P 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 O7W' 2.39(5) 2_656 ?
Ba1 O2 2.746(3) . ?
Ba1 O5 2.759(3) 2_656 ?
Ba1 O1 2.770(3) . ?
Ba1 O13 2.771(3) . ?
Ba1 O4 2.788(3) 2_656 ?
Ba1 O2W 2.846(3) . ?
Ba1 O7W 2.882(9) . ?
Ba1 O1W 3.018(5) . ?
Ba1 O1W 3.062(5) 2_656 ?
Ba1 Ba1 4.5218(7) 2_656 ?
Ba2 O7 2.661(4) . ?
Ba2 O6W 2.704(4) . ?
Ba2 O4W 2.757(4) . ?
Ba2 O10 2.766(3) 7_667 ?
Ba2 O8 2.778(3) . ?
Ba2 O19 2.788(4) . ?
Ba2 O5W 2.795(6) . ?
Ba2 O3W 2.944(5) . ?
O1 C1 1.230(5) . ?
O2 C31 1.239(6) . ?
O3 C25 1.227(6) . ?
O4 C19 1.229(5) . ?
O4 Ba1 2.788(3) 2_656 ?
O5 C13 1.221(5) . ?
O5 Ba1 2.759(3) 2_656 ?
O6 C7 1.210(6) . ?
O7 C9 1.225(6) . ?
O8 C15 1.226(5) . ?
O9 C21 1.232(5) . ?
O10 C27 1.217(6) . ?
O10 Ba2 2.766(3) 7_667 ?
O11 C33 1.223(6) . ?
O12 C3 1.219(6) . ?
O13 S1 1.449(3) . ?
O14 S1 1.443(4) . ?
O15 S1 1.432(4) . ?
O16 S2 1.286(11) . ?
O17 S2 1.687(9) . ?
O18 S2 1.429(6) . ?
O19 S3 1.442(4) . ?
O20 S3 1.434(5) . ?
O21 S3 1.450(5) . ?
O22 S4 1.467(5) . ?
O23 S4 1.436(5) . ?
O24 S4 1.429(5) . ?
O1W Ba1 3.062(5) 2_656 ?
O2W Ba1 2.846(3) 2_656 ?
S1 C37 1.770(5) . ?
S2 O17' 1.299(14) . ?
S2 O16' 1.743(10) . ?
S2 C42 1.768(6) . ?
S3 C47 1.777(6) . ?
S4 C52 1.774(6) . ?
C1 N3 1.357(6) . ?
C1 N1 1.360(6) . ?
C2 N4 1.438(6) . ?
C2 N3 1.449(6) . ?
C2 C4 1.538(7) . ?
C2 H2 0.9800 . ?
C3 N2 1.356(6) . ?
C3 N4 1.375(6) . ?
C4 N2 1.440(6) . ?
C4 N1 1.459(5) . ?
C4 H4 0.9800 . ?
C5 N1 1.437(6) . ?
C5 N23 1.458(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.437(6) . ?
C6 N24 1.446(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N23 1.352(6) . ?
C7 N21 1.370(6) . ?
C8 N23 1.443(6) . ?
C8 N24 1.443(6) . ?
C8 C10 1.544(7) . ?
C8 H8 0.9800 . ?
C9 N24 1.350(6) . ?
C9 N22 1.354(6) . ?
C10 N22 1.439(6) . ?
C10 N21 1.445(6) . ?
C10 H10 0.9800 . ?
C11 N19 1.426(6) . ?
C11 N21 1.439(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N20 1.435(6) . ?
C12 N22 1.440(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N19 1.367(6) . ?
C13 N17 1.376(6) . ?
C14 N20 1.446(5) . ?
C14 N19 1.459(6) . ?
C14 C16 1.545(7) . ?
C14 H14 0.9800 . ?
C15 N20 1.353(6) . ?
C15 N18 1.364(6) . ?
C16 N17 1.448(6) . ?
C16 N18 1.447(5) . ?
C16 H16 0.9800 . ?
C17 N17 1.437(6) . ?
C17 N16 1.437(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N18 1.442(6) . ?
C18 N15 1.452(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N14 1.359(6) . ?
C19 N16 1.369(6) . ?
C20 N16 1.442(6) . ?
C20 N15 1.445(6) . ?
C20 C22 1.548(7) . ?
C20 H20 0.9800 . ?
C21 N13 1.349(6) . ?
C21 N15 1.363(6) . ?
C22 N13 1.439(5) . ?
C22 N14 1.455(6) . ?
C22 H22 0.9800 . ?
C23 N14 1.439(6) . ?
C23 N11 1.445(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N12 1.445(6) . ?
C24 N13 1.443(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N9 1.346(6) . ?
C25 N11 1.366(6) . ?
C26 N12 1.442(6) . ?
C26 N11 1.447(6) . ?
C26 C28 1.558(6) . ?
C26 H26 0.9800 . ?
C27 N12 1.362(6) . ?
C27 N10 1.365(6) . ?
C28 N10 1.443(6) . ?
C28 N9 1.448(6) . ?
C28 H28 0.9800 . ?
C29 N7 1.437(6) . ?
C29 N9 1.435(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N10 1.443(6) . ?
C30 N8 1.447(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N5 1.354(6) . ?
C31 N7 1.357(6) . ?
C32 N8 1.442(6) . ?
C32 N7 1.443(6) . ?
C32 C34 1.544(7) . ?
C32 H32 0.9800 . ?
C33 N8 1.363(6) . ?
C33 N6 1.370(6) . ?
C34 N5 1.445(6) . ?
C34 N6 1.450(6) . ?
C34 H34 0.9800 . ?
C35 N3 1.436(6) . ?
C35 N5 1.437(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.443(6) . ?
C36 N6 1.445(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C46 1.360(7) . ?
C37 C38 1.427(7) . ?
C38 C39 1.342(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.428(7) . ?
C39 H39 0.9300 . ?
C40 C45 1.406(8) . ?
C40 C41 1.419(7) . ?
C41 C42 1.362(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(9) . ?
C43 C44 1.360(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.406(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.428(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.360(7) . ?
C47 C56 1.397(8) . ?
C48 C49 1.423(7) . ?
C48 H48 0.9300 . ?
C49 C54 1.407(7) . ?
C49 C50 1.425(7) . ?
C50 C51 1.369(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.395(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.365(8) . ?
C53 C54 1.427(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.421(8) . ?
C55 C56 1.359(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
O7W O7W' 1.72(4) 2_656 ?
O7W O7W' 1.72(4) . ?
O7W Ba1 2.882(9) 2_656 ?
O7W' Ba1 2.39(5) 2_656 ?

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
O7W' Ba1 O2 61.5(8) 2_656 . ?
O7W' Ba1 O5 133.5(8) 2_656 2_656 ?
O2 Ba1 O5 152.31(10) . 2_656 ?
O7W' Ba1 O1 136.0(8) 2_656 . ?
O2 Ba1 O1 75.68(11) . . ?
O5 Ba1 O1 89.53(10) 2_656 . ?
O7W' Ba1 O13 98.8(11) 2_656 . ?
O2 Ba1 O13 73.09(10) . . ?
O5 Ba1 O13 80.86(10) 2_656 . ?
O1 Ba1 O13 76.69(10) . . ?
O7W' Ba1 O4 62.8(9) 2_656 2_656 ?
O2 Ba1 O4 104.84(11) . 2_656 ?
O5 Ba1 O4 74.01(10) 2_656 2_656 ?
O1 Ba1 O4 144.68(10) . 2_656 ?
O13 Ba1 O4 70.06(10) . 2_656 ?
O7W' Ba1 O2W 112.3(11) 2_656 . ?
O2 Ba1 O2W 121.33(8) . . ?
O5 Ba1 O2W 77.86(9) 2_656 . ?
O1 Ba1 O2W 80.63(9) . . ?
O13 Ba1 O2W 148.85(12) . . ?
O4 Ba1 O2W 124.09(7) 2_656 . ?
O7W' Ba1 O7W 36.6(11) 2_656 . ?
O2 Ba1 O7W 79.95(15) . . ?
O5 Ba1 O7W 126.55(13) 2_656 . ?
O1 Ba1 O7W 129.80(12) . . ?
O13 Ba1 O7W 135.4(2) . . ?
O4 Ba1 O7W 83.83(16) 2_656 . ?
O2W Ba1 O7W 75.7(2) . . ?
O7W' Ba1 O1W 74.0(9) 2_656 . ?
O2 Ba1 O1W 130.77(15) . . ?
O5 Ba1 O1W 75.54(14) 2_656 . ?
O1 Ba1 O1W 137.25(12) . . ?
O13 Ba1 O1W 137.12(12) . . ?
O4 Ba1 O1W 69.26(11) 2_656 . ?
O2W Ba1 O1W 57.30(11) . . ?
O7W Ba1 O1W 51.08(17) . . ?
O7W' Ba1 O1W 74.9(10) 2_656 2_656 ?
O2 Ba1 O1W 66.41(11) . 2_656 ?
O5 Ba1 O1W 134.39(12) 2_656 2_656 ?
O1 Ba1 O1W 79.36(14) . 2_656 ?
O13 Ba1 O1W 136.81(11) . 2_656 ?
O4 Ba1 O1W 134.11(14) 2_656 2_656 ?
O2W Ba1 O1W 56.78(11) . 2_656 ?
O7W Ba1 O1W 50.63(17) . 2_656 ?
O1W Ba1 O1W 83.21(16) . 2_656 ?
O7W' Ba1 Ba1 74.9(10) 2_656 2_656 ?
O2 Ba1 Ba1 102.90(7) . 2_656 ?
O5 Ba1 Ba1 103.81(7) 2_656 2_656 ?
O1 Ba1 Ba1 107.28(7) . 2_656 ?
O13 Ba1 Ba1 173.72(8) . 2_656 ?
O4 Ba1 Ba1 106.93(7) 2_656 2_656 ?
O2W Ba1 Ba1 37.40(9) . 2_656 ?
O7W Ba1 Ba1 38.3(2) . 2_656 ?
O1W Ba1 Ba1 42.32(10) . 2_656 ?
O1W Ba1 Ba1 41.57(9) 2_656 2_656 ?
O7 Ba2 O6W 140.42(12) . . ?
O7 Ba2 O4W 103.96(12) . . ?
O6W Ba2 O4W 103.11(15) . . ?
O7 Ba2 O10 148.97(12) . 7_667 ?
O6W Ba2 O10 67.83(11) . 7_667 ?
O4W Ba2 O10 72.21(11) . 7_667 ?
O7 Ba2 O8 72.39(10) . . ?
O6W Ba2 O8 68.61(12) . . ?
O4W Ba2 O8 143.25(13) . . ?
O10 Ba2 O8 129.25(10) 7_667 . ?
O7 Ba2 O19 86.61(13) . . ?
O6W Ba2 O19 88.09(14) . . ?
O4W Ba2 O19 144.09(14) . . ?
O10 Ba2 O19 81.16(12) 7_667 . ?
O8 Ba2 O19 72.62(12) . . ?
O7 Ba2 O5W 73.15(19) . . ?
O6W Ba2 O5W 141.1(2) . . ?
O4W Ba2 O5W 78.1(2) . . ?
O10 Ba2 O5W 75.97(19) 7_667 . ?
O8 Ba2 O5W 131.51(17) . . ?
O19 Ba2 O5W 72.3(2) . . ?
O7 Ba2 O3W 90.81(14) . . ?
O6W Ba2 O3W 70.11(14) . . ?
O4W Ba2 O3W 73.35(14) . . ?
O10 Ba2 O3W 116.20(14) 7_667 . ?
O8 Ba2 O3W 70.20(12) . . ?
O19 Ba2 O3W 141.69(13) . . ?
O5W Ba2 O3W 142.6(2) . . ?
C1 O1 Ba1 153.9(4) . . ?
C31 O2 Ba1 156.4(4) . . ?
C19 O4 Ba1 157.0(3) . 2_656 ?
C13 O5 Ba1 157.2(3) . 2_656 ?
C9 O7 Ba2 154.4(4) . . ?
C15 O8 Ba2 157.9(3) . . ?
C27 O10 Ba2 142.7(3) . 7_667 ?
S1 O13 Ba1 157.0(2) . . ?
S3 O19 Ba2 158.5(3) . . ?
Ba1 O1W Ba1 96.10(14) . 2_656 ?
Ba1 O2W Ba1 105.19(17) . 2_656 ?
O15 S1 O14 112.0(3) . . ?
O15 S1 O13 113.0(2) . . ?
O14 S1 O13 112.3(2) . . ?
O15 S1 C37 105.9(2) . . ?
O14 S1 C37 106.4(2) . . ?
O13 S1 C37 106.8(2) . . ?
O16 S2 O18 125.0(6) . . ?
O17' S2 O18 134.9(7) . . ?
O16 S2 O17 105.8(7) . . ?
O18 S2 O17 99.9(4) . . ?
O17' S2 O16' 98.2(8) . . ?
O18 S2 O16' 93.7(4) . . ?
O16 S2 C42 113.6(6) . . ?
O17' S2 C42 112.7(7) . . ?
O18 S2 C42 109.1(3) . . ?
O17 S2 C42 99.2(4) . . ?
O16' S2 C42 95.7(4) . . ?
O20 S3 O19 112.7(3) . . ?
O20 S3 O21 113.2(3) . . ?
O19 S3 O21 111.7(3) . . ?
O20 S3 C47 107.3(3) . . ?
O19 S3 C47 105.0(3) . . ?
O21 S3 C47 106.3(3) . . ?
O24 S4 O23 114.4(4) . . ?
O24 S4 O22 112.9(3) . . ?
O23 S4 O22 110.9(4) . . ?
O24 S4 C52 106.4(3) . . ?
O23 S4 C52 104.9(3) . . ?
O22 S4 C52 106.5(3) . . ?
O1 C1 N3 125.5(5) . . ?
O1 C1 N1 125.9(5) . . ?
N3 C1 N1 108.6(4) . . ?
N4 C2 N3 114.9(4) . . ?
N4 C2 C4 103.7(4) . . ?
N3 C2 C4 103.8(4) . . ?
N4 C2 H2 111.3 . . ?
N3 C2 H2 111.3 . . ?
C4 C2 H2 111.3 . . ?
O12 C3 N2 125.8(5) . . ?
O12 C3 N4 126.1(5) . . ?
N2 C3 N4 108.1(4) . . ?
N2 C4 N1 115.3(4) . . ?
N2 C4 C2 103.3(4) . . ?
N1 C4 C2 102.7(4) . . ?
N2 C4 H4 111.7 . . ?
N1 C4 H4 111.7 . . ?
C2 C4 H4 111.7 . . ?
N1 C5 N23 113.7(4) . . ?
N1 C5 H5A 108.8 . . ?
N23 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
N23 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 N24 113.6(4) . . ?
N2 C6 H6A 108.9 . . ?
N24 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N24 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O6 C7 N23 125.6(5) . . ?
O6 C7 N21 125.7(5) . . ?
N23 C7 N21 108.6(4) . . ?
N23 C8 N24 115.3(4) . . ?
N23 C8 C10 103.3(4) . . ?
N24 C8 C10 103.0(4) . . ?
N23 C8 H8 111.6 . . ?
N24 C8 H8 111.6 . . ?
C10 C8 H8 111.6 . . ?
O7 C9 N24 125.7(4) . . ?
O7 C9 N22 125.1(4) . . ?
N24 C9 N22 109.2(4) . . ?
N22 C10 N21 114.8(4) . . ?
N22 C10 C8 103.4(4) . . ?
N21 C10 C8 103.2(4) . . ?
N22 C10 H10 111.6 . . ?
N21 C10 H10 111.6 . . ?
C8 C10 H10 111.6 . . ?
N19 C11 N21 115.0(4) . . ?
N19 C11 H11A 108.5 . . ?
N21 C11 H11A 108.5 . . ?
N19 C11 H11B 108.5 . . ?
N21 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N20 C12 N22 113.5(4) . . ?
N20 C12 H12A 108.9 . . ?
N22 C12 H12A 108.9 . . ?
N20 C12 H12B 108.9 . . ?
N22 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 N19 125.7(4) . . ?
O5 C13 N17 125.7(4) . . ?
N19 C13 N17 108.6(4) . . ?
N20 C14 N19 113.5(4) . . ?
N20 C14 C16 103.6(4) . . ?
N19 C14 C16 103.0(4) . . ?
N20 C14 H14 112.0 . . ?
N19 C14 H14 112.0 . . ?
C16 C14 H14 112.0 . . ?
O8 C15 N20 126.2(4) . . ?
O8 C15 N18 124.7(4) . . ?
N20 C15 N18 109.1(4) . . ?
N17 C16 N18 114.5(4) . . ?
N17 C16 C14 104.0(3) . . ?
N18 C16 C14 103.0(3) . . ?
N17 C16 H16 111.6 . . ?
N18 C16 H16 111.6 . . ?
C14 C16 H16 111.6 . . ?
N17 C17 N16 115.3(4) . . ?
N17 C17 H17A 108.4 . . ?
N16 C17 H17A 108.4 . . ?
N17 C17 H17B 108.4 . . ?
N16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N18 C18 N15 113.8(4) . . ?
N18 C18 H18A 108.8 . . ?
N15 C18 H18A 108.8 . . ?
N18 C18 H18B 108.8 . . ?
N15 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O4 C19 N14 126.0(4) . . ?
O4 C19 N16 125.9(4) . . ?
N14 C19 N16 108.1(4) . . ?
N16 C20 N15 114.0(4) . . ?
N16 C20 C22 103.9(4) . . ?
N15 C20 C22 103.0(3) . . ?
N16 C20 H20 111.8 . . ?
N15 C20 H20 111.8 . . ?
C22 C20 H20 111.8 . . ?
O9 C21 N13 126.3(4) . . ?
O9 C21 N15 124.6(5) . . ?
N13 C21 N15 109.0(4) . . ?
N13 C22 N14 114.7(4) . . ?
N13 C22 C20 103.1(4) . . ?
N14 C22 C20 102.1(3) . . ?
N13 C22 H22 112.1 . . ?
N14 C22 H22 112.1 . . ?
C20 C22 H22 112.1 . . ?
N14 C23 N11 113.6(4) . . ?
N14 C23 H23A 108.9 . . ?
N11 C23 H23A 108.8 . . ?
N14 C23 H23B 108.8 . . ?
N11 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N12 C24 N13 113.9(4) . . ?
N12 C24 H24A 108.8 . . ?
N13 C24 H24A 108.8 . . ?
N12 C24 H24B 108.8 . . ?
N13 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O3 C25 N9 125.1(4) . . ?
O3 C25 N11 125.8(4) . . ?
N9 C25 N11 109.1(4) . . ?
N12 C26 N11 114.3(4) . . ?
N12 C26 C28 103.1(4) . . ?
N11 C26 C28 102.7(4) . . ?
N12 C26 H26 112.0 . . ?
N11 C26 H26 112.0 . . ?
C28 C26 H26 112.0 . . ?
O10 C27 N12 126.5(5) . . ?
O10 C27 N10 125.5(4) . . ?
N12 C27 N10 107.9(4) . . ?
N10 C28 N9 115.2(4) . . ?
N10 C28 C26 102.8(4) . . ?
N9 C28 C26 103.2(4) . . ?
N10 C28 H28 111.6 . . ?
N9 C28 H28 111.6 . . ?
C26 C28 H28 111.6 . . ?
N7 C29 N9 114.1(4) . . ?
N7 C29 H29A 108.7 . . ?
N9 C29 H29A 108.7 . . ?
N7 C29 H29B 108.7 . . ?
N9 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N10 C30 N8 114.2(4) . . ?
N10 C30 H30A 108.7 . . ?
N8 C30 H30A 108.7 . . ?
N10 C30 H30B 108.7 . . ?
N8 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O2 C31 N5 125.1(5) . . ?
O2 C31 N7 125.7(5) . . ?
N5 C31 N7 109.2(4) . . ?
N8 C32 N7 114.8(4) . . ?
N8 C32 C34 103.8(4) . . ?
N7 C32 C34 103.1(4) . . ?
N8 C32 H32 111.5 . . ?
N7 C32 H32 111.5 . . ?
C34 C32 H32 111.5 . . ?
O11 C33 N8 126.8(5) . . ?
O11 C33 N6 125.0(5) . . ?
N8 C33 N6 108.1(4) . . ?
N5 C34 N6 114.2(4) . . ?
N5 C34 C32 103.5(4) . . ?
N6 C34 C32 102.8(4) . . ?
N5 C34 H34 111.9 . . ?
N6 C34 H34 111.9 . . ?
C32 C34 H34 111.9 . . ?
N3 C35 N5 113.9(4) . . ?
N3 C35 H35A 108.8 . . ?
N5 C35 H35A 108.8 . . ?
N3 C35 H35B 108.8 . . ?
N5 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N4 C36 N6 114.0(4) . . ?
N4 C36 H36A 108.8 . . ?
N6 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
N6 C36 H36B 108.8 . . ?
H36A C36 H36B 107.6 . . ?
C46 C37 C38 121.1(5) . . ?
C46 C37 S1 121.1(4) . . ?
C38 C37 S1 117.9(4) . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.5(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C45 C40 C41 119.2(5) . . ?
C45 C40 C39 120.3(5) . . ?
C41 C40 C39 120.4(5) . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 121.1(6) . . ?
C41 C42 S2 120.6(5) . . ?
C43 C42 S2 118.2(4) . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.2(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 119.2(5) . . ?
C44 C45 C46 122.0(5) . . ?
C40 C45 C46 118.8(5) . . ?
C37 C46 C45 119.5(5) . . ?
C37 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C56 121.7(5) . . ?
C48 C47 S3 120.4(4) . . ?
C56 C47 S3 117.9(4) . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C54 C49 C48 119.2(5) . . ?
C54 C49 C50 118.7(5) . . ?
C48 C49 C50 122.0(5) . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 S4 120.0(5) . . ?
C51 C52 S4 118.9(4) . . ?
C52 C53 C54 119.9(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C55 118.7(5) . . ?
C49 C54 C53 119.4(5) . . ?
C55 C54 C53 121.9(5) . . ?
C56 C55 C54 121.1(5) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C47 119.7(5) . . ?
C55 C56 H56 120.2 . . ?
C47 C56 H56 120.2 . . ?
C1 N1 C5 123.9(4) . . ?
C1 N1 C4 112.3(4) . . ?
C5 N1 C4 122.2(4) . . ?
C3 N2 C4 112.8(4) . . ?
C3 N2 C6 123.0(4) . . ?
C4 N2 C6 123.9(4) . . ?
C1 N3 C35 123.2(4) . . ?
C1 N3 C2 112.3(4) . . ?
C35 N3 C2 123.7(4) . . ?
C3 N4 C2 112.0(4) . . ?
C3 N4 C36 122.1(4) . . ?
C2 N4 C36 124.1(4) . . ?
C31 N5 C35 123.6(4) . . ?
C31 N5 C34 111.9(4) . . ?
C35 N5 C34 124.1(4) . . ?
C33 N6 C36 121.8(4) . . ?
C33 N6 C34 112.5(4) . . ?
C36 N6 C34 124.2(4) . . ?
C31 N7 C29 123.1(4) . . ?
C31 N7 C32 112.0(4) . . ?
C29 N7 C32 122.9(4) . . ?
C33 N8 C32 112.4(4) . . ?
C33 N8 C30 123.9(4) . . ?
C32 N8 C30 123.6(4) . . ?
C25 N9 C29 123.6(4) . . ?
C25 N9 C28 112.5(4) . . ?
C29 N9 C28 123.6(4) . . ?
C27 N10 C30 122.2(4) . . ?
C27 N10 C28 112.9(4) . . ?
C30 N10 C28 123.5(4) . . ?
C25 N11 C23 121.7(4) . . ?
C25 N11 C26 112.2(4) . . ?
C23 N11 C26 123.9(4) . . ?
C27 N12 C24 122.6(4) . . ?
C27 N12 C26 112.9(4) . . ?
C24 N12 C26 124.5(4) . . ?
C21 N13 C22 112.5(4) . . ?
C21 N13 C24 122.8(4) . . ?
C22 N13 C24 124.5(4) . . ?
C19 N14 C23 123.1(4) . . ?
C19 N14 C22 113.2(4) . . ?
C23 N14 C22 123.5(4) . . ?
C21 N15 C20 111.7(4) . . ?
C21 N15 C18 122.2(4) . . ?
C20 N15 C18 121.8(4) . . ?
C19 N16 C17 123.3(4) . . ?
C19 N16 C20 112.1(4) . . ?
C17 N16 C20 124.6(4) . . ?
C13 N17 C17 123.7(4) . . ?
C13 N17 C16 111.9(4) . . ?
C17 N17 C16 124.0(4) . . ?
C15 N18 C18 123.0(4) . . ?
C15 N18 C16 112.0(4) . . ?
C18 N18 C16 123.2(4) . . ?
C13 N19 C11 124.3(4) . . ?
C13 N19 C14 112.2(4) . . ?
C11 N19 C14 122.9(4) . . ?
C15 N20 C12 123.0(4) . . ?
C15 N20 C14 112.0(4) . . ?
C12 N20 C14 123.6(4) . . ?
C7 N21 C11 120.7(4) . . ?
C7 N21 C10 111.9(4) . . ?
C11 N21 C10 125.1(4) . . ?
C9 N22 C12 123.0(4) . . ?
C9 N22 C10 112.0(4) . . ?
C12 N22 C10 124.9(4) . . ?
C7 N23 C8 112.6(4) . . ?
C7 N23 C5 121.9(4) . . ?
C8 N23 C5 125.5(4) . . ?
C9 N24 C8 112.2(4) . . ?
C9 N24 C6 122.4(4) . . ?
C8 N24 C6 124.6(4) . . ?
O7W' O7W O7W' 145(4) 2_656 . ?
O7W' O7W Ba1 55.8(17) 2_656 . ?
O7W' O7W Ba1 159.2(18) . . ?
O7W' O7W Ba1 159.2(18) 2_656 2_656 ?
O7W' O7W Ba1 55.8(17) . 2_656 ?
Ba1 O7W Ba1 103.4(4) . 2_656 ?
O7W O7W' Ba1 88(2) . 2_656 ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1986746'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C56 H47 Ca2 N24 O34 S4'
_chemical_formula_weight         1808.57

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   25.565(3)
_cell_length_b                   31.743(3)
_cell_length_c                   10.3985(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8438.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.43

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             3708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.330
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.952
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62113
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14860
_reflns_number_gt                13656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+17.0217P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(6)
_chemical_absolute_configuration s
_refine_ls_number_reflns         14860
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.64405(5) 0.65212(4) 0.32925(12) 0.0191(3) Uani 1 1 d . . . . .
Ca2 Ca 0.85953(5) 0.60888(4) 0.16988(11) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.63278(18) 0.59151(14) 0.4720(4) 0.0249(10) Uani 1 1 d . . . . .
O2 O 0.62675(19) 0.69128(14) 0.5245(4) 0.0242(10) Uani 1 1 d . . . . .
O3 O 0.73419(18) 0.76349(15) 0.5168(4) 0.0244(10) Uani 1 1 d . . . . .
O4 O 0.8366(2) 0.70776(18) 0.4847(5) 0.0433(15) Uani 1 1 d . . . . .
O5 O 0.84847(18) 0.59965(14) 0.4026(4) 0.0217(10) Uani 1 1 d . . . . .
O6 O 0.74125(17) 0.54019(14) 0.4047(4) 0.0219(10) Uani 1 1 d . . . . .
O7 O 0.6472(2) 0.55162(16) 1.0298(5) 0.0340(12) Uani 1 1 d . . . . .
O8 O 0.64574(19) 0.66126(14) 1.0914(4) 0.0245(10) Uani 1 1 d . . . . .
O9 O 0.75933(18) 0.71978(14) 1.0821(4) 0.0249(10) Uani 1 1 d . . . . .
O10 O 0.87156(17) 0.67380(14) 1.0261(4) 0.0229(10) Uani 1 1 d . . . . .
O11 O 0.87407(17) 0.57362(14) 0.9742(4) 0.0221(10) Uani 1 1 d . . . . .
O12 O 0.7614(2) 0.50389(16) 0.9782(4) 0.0292(11) Uani 1 1 d . . . . .
O13 O 0.4078(2) 0.5691(2) 0.3463(6) 0.0509(14) Uani 1 1 d . U . . .
O14 O 0.3702(6) 0.5242(5) 0.2051(15) 0.150(5) Uani 1 1 d . U . . .
O15 O 0.3790(5) 0.5876(4) 0.1365(11) 0.115(3) Uani 1 1 d . U . . .
O16 O 0.0291(2) 0.54706(19) 0.2848(6) 0.0454(14) Uani 1 1 d . . . . .
O17 O 0.0431(2) 0.59880(19) 0.1189(7) 0.0523(17) Uani 1 1 d . . . . .
O18 O 0.0797(2) 0.5293(2) 0.0935(6) 0.0456(14) Uani 1 1 d . . . . .
O19 O 0.8826(2) 0.77078(16) 0.2768(6) 0.0406(13) Uani 1 1 d . . . . .
O20 O 0.8967(2) 0.8369(2) 0.3842(6) 0.0482(15) Uani 1 1 d . . . . .
O21 O 0.9277(2) 0.8255(3) 0.1624(7) 0.063(2) Uani 1 1 d . . . . .
O22 O 0.59400(18) 0.78911(15) 0.3809(5) 0.0290(11) Uani 1 1 d . . . . .
O23 O 0.55347(19) 0.80423(16) 0.1775(5) 0.0324(11) Uani 1 1 d . . . . .
O24 O 0.55252(19) 0.85632(15) 0.3449(5) 0.0334(12) Uani 1 1 d . . . . .
O1W O 0.5607(2) 0.61800(17) 0.2823(5) 0.0408(13) Uani 1 1 d . . . . .
O2W O 0.5781(2) 0.70685(17) 0.2778(6) 0.0402(13) Uani 1 1 d . . . . .
O3W O 0.6878(2) 0.59307(15) 0.2268(5) 0.0311(11) Uani 1 1 d . . . . .
O4W O 0.7003(2) 0.71318(15) 0.3093(5) 0.0328(11) Uani 1 1 d . . . . .
O5W O 0.7309(2) 0.63789(17) 0.4467(6) 0.0407(13) Uani 1 1 d . . . . .
O6W O 0.91870(19) 0.55082(15) 0.2284(5) 0.0318(11) Uani 1 1 d . . . . .
O7W O 0.94541(19) 0.63675(14) 0.2108(5) 0.0294(11) Uani 1 1 d . . . . .
O8W O 0.7733(2) 0.62526(16) 0.0606(6) 0.0382(13) Uani 1 1 d . . . . .
O9W O 0.8224(3) 0.67134(16) 0.2633(5) 0.0502(17) Uani 1 1 d . . . . .
O10W O 0.80495(18) 0.54745(14) 0.1842(4) 0.0247(10) Uani 1 1 d . . . . .
S1 S 0.37283(9) 0.57250(13) 0.2459(2) 0.0749(10) Uani 1 1 d . U . . .
S2 S 0.06406(7) 0.56194(5) 0.18324(18) 0.0286(4) Uani 1 1 d . . . . .
S3 S 0.88925(7) 0.81548(6) 0.25954(18) 0.0292(4) Uani 1 1 d . . . . .
S4 S 0.58068(6) 0.82103(5) 0.28853(15) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.6141(2) 0.5747(2) 0.5691(5) 0.0174(12) Uani 1 1 d . . . . .
C2 C 0.5975(2) 0.52444(18) 0.7270(6) 0.0169(12) Uani 1 1 d . . . . .
H2 H 0.573991 0.500337 0.715998 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6246(3) 0.5501(2) 0.9262(6) 0.0242(14) Uani 1 1 d . . . . .
C4 C 0.5667(3) 0.56541(19) 0.7573(6) 0.0204(13) Uani 1 1 d . . . . .
H4 H 0.528872 0.560385 0.760873 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5535(2) 0.63147(19) 0.6293(6) 0.0189(13) Uani 1 1 d . . . . .
H5 H 0.524038 0.632814 0.577105 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5681(3) 0.6123(2) 0.9572(6) 0.0247(14) Uani 1 1 d . . . . .
H6A H 0.576440 0.607326 1.046942 0.030 Uiso 1 1 calc R U . . .
H6B H 0.530293 0.612911 0.949482 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6105(2) 0.69504(18) 0.6330(6) 0.0164(13) Uani 1 1 d . . . . .
C8 C 0.5643(2) 0.67993(19) 0.8230(6) 0.0179(12) Uani 1 1 d . . . . .
H8 H 0.526679 0.683293 0.837709 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6224(2) 0.6747(2) 0.9978(6) 0.0180(13) Uani 1 1 d . . . . .
C10 C 0.5936(2) 0.72157(19) 0.8393(6) 0.0157(12) Uani 1 1 d . . . . .
H10 H 0.569331 0.745051 0.853183 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6432(2) 0.76622(19) 0.6745(6) 0.0196(13) Uani 1 1 d . . . . .
H11A H 0.642175 0.766778 0.581241 0.023 Uiso 1 1 calc R U . . .
H11B H 0.620861 0.788743 0.705455 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6569(2) 0.74775(19) 1.0119(6) 0.0176(13) Uani 1 1 d . U . . .
H12A H 0.636175 0.773301 1.015372 0.021 Uiso 1 1 calc R U . . .
H12B H 0.664565 0.739391 1.099677 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7366(3) 0.77140(18) 0.6327(6) 0.0210(13) Uani 1 1 d . . . . .
C14 C 0.7108(2) 0.78824(19) 0.8437(6) 0.0175(12) Uani 1 1 d . . . . .
H14 H 0.693953 0.814945 0.866696 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7531(2) 0.7439(2) 0.9914(6) 0.0176(13) Uani 1 1 d . . . . .
C16 C 0.7714(2) 0.79310(18) 0.8291(6) 0.0168(12) Uani 1 1 d . U . . .
H16 H 0.782514 0.822177 0.845106 0.020 Uiso 1 1 calc R U . . .
C17 C 0.8324(2) 0.78271(19) 0.6369(6) 0.0194(13) Uani 1 1 d . . . . .
H17A H 0.851056 0.807297 0.668067 0.023 Uiso 1 1 calc R U . . .
H17B H 0.827596 0.785986 0.544946 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8465(2) 0.76007(19) 0.9622(6) 0.0178(13) Uani 1 1 d . . . . .
H18A H 0.863223 0.787364 0.953858 0.021 Uiso 1 1 calc R U . . .
H18B H 0.848776 0.751737 1.051733 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8647(3) 0.7124(2) 0.5783(6) 0.0222(14) Uani 1 1 d . . . . .
C20 C 0.8998(2) 0.74098(19) 0.7659(6) 0.0186(13) Uani 1 1 d . . . . .
H20 H 0.923273 0.765257 0.774337 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9297(2) 0.69987(18) 0.7292(6) 0.0182(13) Uani 1 1 d . . . . .
H21 H 0.966697 0.705381 0.711204 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8874(2) 0.69061(19) 0.9290(6) 0.0192(13) Uani 1 1 d . . . . .
C23 C 0.9239(3) 0.65289(19) 0.5334(6) 0.0210(13) Uani 1 1 d . . . . .
H23A H 0.961829 0.654096 0.537058 0.025 Uiso 1 1 calc R U . . .
H23B H 0.913489 0.659313 0.445881 0.025 Uiso 1 1 calc R U . . .
C24 C 0.9459(2) 0.6327(2) 0.8623(6) 0.0190(13) Uani 1 1 d . . . . .
H24A H 0.981747 0.633286 0.832056 0.023 Uiso 1 1 calc R U . . .
H24B H 0.946518 0.626216 0.953431 0.023 Uiso 1 1 calc R U . . .
C25 C 0.8726(2) 0.58698(19) 0.4967(6) 0.0169(12) Uani 1 1 d . . . . .
C26 C 0.9316(2) 0.58600(18) 0.6691(6) 0.0163(12) Uani 1 1 d . . . . .
H26 H 0.969611 0.583852 0.657744 0.020 Uiso 1 1 calc R U . . .
C27 C 0.8884(2) 0.57079(19) 0.8612(6) 0.0162(12) Uani 1 1 d . . . . .
C28 C 0.9049(2) 0.54252(19) 0.6598(6) 0.0187(13) Uani 1 1 d . . . . .
H28 H 0.930162 0.519799 0.645635 0.022 Uiso 1 1 calc R U . . .
C29 C 0.8430(2) 0.51275(19) 0.4886(6) 0.0167(12) Uani 1 1 d . . . . .
H29A H 0.837843 0.519321 0.398427 0.020 Uiso 1 1 calc R U . . .
H29B H 0.865320 0.488083 0.493525 0.020 Uiso 1 1 calc R U . . .
C30 C 0.8535(2) 0.49941(19) 0.8215(6) 0.0200(13) Uani 1 1 d . . . . .
H30A H 0.873879 0.475903 0.789079 0.024 Uiso 1 1 calc R U . . .
H30B H 0.854607 0.498188 0.914650 0.024 Uiso 1 1 calc R U . . .
C31 C 0.7474(2) 0.51697(19) 0.4970(6) 0.0176(13) Uani 1 1 d . . . . .
C32 C 0.7858(2) 0.47587(19) 0.6568(6) 0.0194(13) Uani 1 1 d . . . . .
H32 H 0.801969 0.448181 0.644140 0.023 Uiso 1 1 calc R U . . .
C33 C 0.7596(3) 0.49601(19) 0.8630(6) 0.0198(13) Uani 1 1 d . . . . .
C34 C 0.7255(2) 0.47247(18) 0.6676(6) 0.0166(12) Uani 1 1 d . . . . .
H34 H 0.713937 0.443519 0.651449 0.020 Uiso 1 1 calc R U . . .
C35 C 0.6533(2) 0.5043(2) 0.5315(6) 0.0196(13) Uani 1 1 d . . . . .
H35A H 0.636609 0.477014 0.539677 0.023 Uiso 1 1 calc R U . . .
H35B H 0.651557 0.512472 0.441671 0.023 Uiso 1 1 calc R U . . .
C36 C 0.6639(2) 0.4829(2) 0.8583(6) 0.0201(13) Uani 1 1 d . . . . .
H36A H 0.645679 0.458160 0.826861 0.024 Uiso 1 1 calc R U . . .
H36B H 0.668458 0.479492 0.950356 0.024 Uiso 1 1 calc R U . . .
C37 C 0.3096(3) 0.5832(2) 0.3085(7) 0.0303(16) Uani 1 1 d . . . . .
C38 C 0.3044(3) 0.6121(2) 0.4103(7) 0.0345(18) Uani 1 1 d . . . . .
H38 H 0.334098 0.622208 0.451659 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2568(3) 0.6252(2) 0.4483(8) 0.0335(17) Uani 1 1 d . . . . .
H39 H 0.254120 0.644611 0.514949 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2109(3) 0.6101(2) 0.3889(7) 0.0290(15) Uani 1 1 d . . . . .
C41 C 0.1603(3) 0.6253(2) 0.4209(7) 0.0331(17) Uani 1 1 d . . . . .
H41 H 0.156686 0.645609 0.484895 0.040 Uiso 1 1 calc R U . . .
C42 C 0.1167(3) 0.6106(2) 0.3586(7) 0.0345(17) Uani 1 1 d . . . . .
H42 H 0.083726 0.620716 0.379835 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1226(3) 0.57963(19) 0.2617(7) 0.0242(14) Uani 1 1 d . . . . .
C44 C 0.1700(3) 0.5628(2) 0.2294(6) 0.0253(14) Uani 1 1 d . . . . .
H44 H 0.172308 0.541419 0.168505 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2147(3) 0.5782(2) 0.2891(6) 0.0250(14) Uani 1 1 d . . . . .
C46 C 0.2654(3) 0.5653(2) 0.2525(7) 0.0322(16) Uani 1 1 d . . . . .
H46 H 0.269287 0.544533 0.190112 0.039 Uiso 1 1 calc R U . . .
C47 C 0.8281(3) 0.8346(2) 0.2003(6) 0.0226(14) Uani 1 1 d . . . . .
C48 C 0.8284(3) 0.8673(2) 0.1090(7) 0.0249(14) Uani 1 1 d . . . . .
H48 H 0.859750 0.877276 0.075547 0.030 Uiso 1 1 calc R U . . .
C49 C 0.7815(3) 0.8845(2) 0.0699(7) 0.0266(15) Uani 1 1 d . . . . .
H49 H 0.781384 0.905633 0.008067 0.032 Uiso 1 1 calc R U . . .
C50 C 0.7339(3) 0.8705(2) 0.1218(6) 0.0230(14) Uani 1 1 d . . . . .
C51 C 0.6851(3) 0.8893(2) 0.0897(7) 0.0271(15) Uani 1 1 d . . . . .
H51 H 0.684372 0.911907 0.032815 0.033 Uiso 1 1 calc R U . . .
C52 C 0.6396(3) 0.8750(2) 0.1405(6) 0.0250(14) Uani 1 1 d . . . . .
H52 H 0.607947 0.887558 0.118234 0.030 Uiso 1 1 calc R U . . .
C53 C 0.6407(2) 0.8403(2) 0.2290(6) 0.0210(13) Uani 1 1 d . . . . .
C54 C 0.6867(2) 0.82189(18) 0.2614(6) 0.0172(12) Uani 1 1 d . . . . .
H54 H 0.686781 0.799135 0.317694 0.021 Uiso 1 1 calc R U . . .
C55 C 0.7345(2) 0.83684(19) 0.2107(6) 0.0182(12) Uani 1 1 d . . . . .
C56 C 0.7834(2) 0.8188(2) 0.2486(6) 0.0201(13) Uani 1 1 d . . . . .
H56 H 0.784231 0.796342 0.306106 0.024 Uiso 1 1 calc R U . . .
N1 N 0.6238(2) 0.53502(16) 0.6077(5) 0.0181(11) Uani 1 1 d . . . . .
N2 N 0.6316(2) 0.51883(16) 0.8365(5) 0.0219(11) Uani 1 1 d . . . . .
N3 N 0.5805(2) 0.59329(17) 0.6540(5) 0.0246(12) Uani 1 1 d . . . . .
N4 N 0.5877(2) 0.57786(17) 0.8827(5) 0.0226(12) Uani 1 1 d . . . . .
N5 N 0.5755(2) 0.66813(17) 0.6918(5) 0.0211(12) Uani 1 1 d . . . . .
N6 N 0.5884(2) 0.65296(17) 0.9207(5) 0.0217(11) Uani 1 1 d . . . . .
N7 N 0.6221(2) 0.72626(15) 0.7184(5) 0.0179(11) Uani 1 1 d . . . . .
N8 N 0.6261(2) 0.71459(15) 0.9503(5) 0.0156(10) Uani 1 1 d . . . . .
N9 N 0.6961(2) 0.77437(16) 0.7159(5) 0.0177(11) Uani 1 1 d . . . . .
N10 N 0.7058(2) 0.75680(16) 0.9464(5) 0.0173(11) Uani 1 1 d . . . . .
N11 N 0.7815(2) 0.78084(16) 0.6986(5) 0.0193(11) Uani 1 1 d . . . . .
N12 N 0.7919(2) 0.76431(17) 0.9278(5) 0.0214(11) Uani 1 1 d . . . . .
N13 N 0.8640(2) 0.74543(16) 0.6606(5) 0.0231(12) Uani 1 1 d . . . . .
N14 N 0.8747(2) 0.73020(17) 0.8860(5) 0.0208(11) Uani 1 1 d . . . . .
N15 N 0.9028(2) 0.68454(16) 0.6179(5) 0.0196(11) Uani 1 1 d . . . . .
N16 N 0.9230(2) 0.67402(16) 0.8446(5) 0.0181(11) Uani 1 1 d . . . . .
N17 N 0.9071(2) 0.61020(16) 0.5646(5) 0.0203(11) Uani 1 1 d . . . . .
N18 N 0.9182(2) 0.59980(17) 0.7959(5) 0.0205(11) Uani 1 1 d . . . . .
N19 N 0.8693(2) 0.54773(16) 0.5498(5) 0.0202(11) Uani 1 1 d . . . . .
N20 N 0.8782(2) 0.53820(16) 0.7802(5) 0.0179(11) Uani 1 1 d . . . . .
N21 N 0.7933(2) 0.50294(17) 0.5454(5) 0.0193(11) Uani 1 1 d . . . . .
N22 N 0.8006(2) 0.49424(17) 0.7809(5) 0.0218(11) Uani 1 1 d . . . . .
N23 N 0.7071(2) 0.50039(16) 0.5678(5) 0.0189(11) Uani 1 1 d . . . . .
N24 N 0.7152(2) 0.48439(17) 0.7987(5) 0.0226(12) 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
Ca1 O2 2.421(5) . ?
Ca1 O4W 2.423(5) . ?
Ca1 O3W 2.428(5) . ?
Ca1 O1W 2.440(6) . ?
Ca1 O1 2.447(5) . ?
Ca1 O2W 2.479(5) . ?
Ca1 O8 2.491(4) 1_554 ?
Ca1 O5W 2.574(6) . ?
Ca2 O11 2.352(4) 1_554 ?
Ca2 O10W 2.402(5) . ?
Ca2 O9W 2.404(5) . ?
Ca2 O7W 2.405(5) . ?
Ca2 O5 2.454(4) . ?
Ca2 O6W 2.461(5) . ?
Ca2 O8W 2.533(6) . ?
Ca2 O10 2.565(5) 1_554 ?
O1 C1 1.237(8) . ?
O2 C7 1.208(8) . ?
O3 C13 1.233(8) . ?
O4 C19 1.219(8) . ?
O5 C25 1.225(8) . ?
O6 C31 1.220(8) . ?
O7 C3 1.224(8) . ?
O8 C9 1.219(8) . ?
O9 C15 1.225(8) . ?
O10 C22 1.211(8) . ?
O11 C27 1.234(7) . ?
O12 C33 1.224(8) . ?
O13 S1 1.379(6) . ?
O14 S1 1.591(14) . ?
O15 S1 1.244(10) . ?
O16 S2 1.463(6) . ?
O17 S2 1.450(6) . ?
O18 S2 1.451(6) . ?
O19 S3 1.440(6) . ?
O20 S3 1.476(6) . ?
O21 S3 1.446(6) . ?
O22 S4 1.437(5) . ?
O23 S4 1.449(5) . ?
O24 S4 1.455(5) . ?
S1 C37 1.776(8) . ?
S2 C43 1.795(7) . ?
S3 C47 1.785(7) . ?
S4 C53 1.764(6) . ?
C1 N1 1.345(8) . ?
C1 N3 1.366(8) . ?
C2 N2 1.445(8) . ?
C2 N1 1.449(8) . ?
C2 C4 1.553(8) . ?
C2 H2 0.9800 . ?
C3 N4 1.367(9) . ?
C3 N2 1.374(8) . ?
C4 N3 1.436(8) . ?
C4 N4 1.465(8) . ?
C4 H4 0.9800 . ?
C5 N3 1.418(8) . ?
C5 N5 1.446(8) . ?
C5 H5 0.9300 . ?
C6 N4 1.430(9) . ?
C6 N6 1.442(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N7 1.363(8) . ?
C7 N5 1.381(8) . ?
C8 N5 1.444(8) . ?
C8 N6 1.465(8) . ?
C8 C10 1.528(9) . ?
C8 H8 0.9800 . ?
C9 N8 1.363(8) . ?
C9 N6 1.367(8) . ?
C10 N8 1.440(8) . ?
C10 N7 1.461(8) . ?
C10 H10 0.9800 . ?
C11 N9 1.443(8) . ?
C11 N7 1.452(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N10 1.452(8) . ?
C12 N8 1.462(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N9 1.353(8) . ?
C13 N11 1.370(8) . ?
C14 N9 1.449(8) . ?
C14 N10 1.467(8) . ?
C14 C16 1.565(8) . ?
C14 H14 0.9800 . ?
C15 N12 1.355(8) . ?
C15 N10 1.360(8) . ?
C16 N11 1.435(8) . ?
C16 N12 1.470(8) . ?
C16 H16 0.9800 . ?
C17 N11 1.452(8) . ?
C17 N13 1.454(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N14 1.430(8) . ?
C18 N12 1.448(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N13 1.354(8) . ?
C19 N15 1.379(8) . ?
C20 N13 1.434(8) . ?
C20 N14 1.446(8) . ?
C20 C21 1.559(9) . ?
C20 H20 0.9800 . ?
C21 N15 1.431(8) . ?
C21 N16 1.464(8) . ?
C21 H21 0.9800 . ?
C22 N16 1.369(8) . ?
C22 N14 1.373(8) . ?
C23 N15 1.440(8) . ?
C23 N17 1.458(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N18 1.438(8) . ?
C24 N16 1.448(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N17 1.348(8) . ?
C25 N19 1.365(8) . ?
C26 N18 1.432(8) . ?
C26 N17 1.471(8) . ?
C26 C28 1.544(8) . ?
C26 H26 0.9800 . ?
C27 N20 1.359(8) . ?
C27 N18 1.374(8) . ?
C28 N20 1.432(8) . ?
C28 N19 1.470(8) . ?
C28 H28 0.9800 . ?
C29 N21 1.435(8) . ?
C29 N19 1.445(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N22 1.428(8) . ?
C30 N20 1.449(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N21 1.352(8) . ?
C31 N23 1.372(8) . ?
C32 N21 1.455(8) . ?
C32 N22 1.465(8) . ?
C32 C34 1.549(9) . ?
C32 H32 0.9800 . ?
C33 N22 1.352(8) . ?
C33 N24 1.368(8) . ?
C34 N24 1.439(8) . ?
C34 N23 1.444(8) . ?
C34 H34 0.9800 . ?
C35 N23 1.432(8) . ?
C35 N1 1.465(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N2 1.426(8) . ?
C36 N24 1.453(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C46 1.392(11) . ?
C37 C38 1.408(11) . ?
C38 C39 1.345(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.411(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.420(11) . ?
C40 C45 1.452(10) . ?
C41 C42 1.371(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.415(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(9) . ?
C44 C45 1.389(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.412(10) . ?
C46 H46 0.9300 . ?
C47 C56 1.347(9) . ?
C47 C48 1.408(10) . ?
C48 C49 1.377(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.404(10) . ?
C49 H49 0.9300 . ?
C50 C55 1.412(9) . ?
C50 C51 1.424(10) . ?
C51 C52 1.355(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.437(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.355(9) . ?
C54 C55 1.414(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.430(9) . ?
C56 H56 0.9300 . ?

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 Ca1 O4W 76.67(17) . . ?
O2 Ca1 O3W 148.01(17) . . ?
O4W Ca1 O3W 107.86(18) . . ?
O2 Ca1 O1W 103.67(19) . . ?
O4W Ca1 O1W 148.94(19) . . ?
O3W Ca1 O1W 88.37(19) . . ?
O2 Ca1 O1 82.73(16) . . ?
O4W Ca1 O1 138.66(17) . . ?
O3W Ca1 O1 73.35(16) . . ?
O1W Ca1 O1 70.71(17) . . ?
O2 Ca1 O2W 72.37(18) . . ?
O4W Ca1 O2W 79.90(19) . . ?
O3W Ca1 O2W 139.39(18) . . ?
O1W Ca1 O2W 70.97(19) . . ?
O1 Ca1 O2W 127.00(19) . . ?
O2 Ca1 O8 140.90(16) . 1_554 ?
O4W Ca1 O8 79.13(17) . 1_554 ?
O3W Ca1 O8 69.29(16) . 1_554 ?
O1W Ca1 O8 82.42(17) . 1_554 ?
O1 Ca1 O8 134.12(16) . 1_554 ?
O2W Ca1 O8 73.49(18) . 1_554 ?
O2 Ca1 O5W 81.36(18) . . ?
O4W Ca1 O5W 70.66(18) . . ?
O3W Ca1 O5W 71.07(18) . . ?
O1W Ca1 O5W 140.40(19) . . ?
O1 Ca1 O5W 71.08(17) . . ?
O2W Ca1 O5W 144.29(18) . . ?
O8 Ca1 O5W 118.46(19) 1_554 . ?
O11 Ca2 O10W 76.07(16) 1_554 . ?
O11 Ca2 O9W 143.59(17) 1_554 . ?
O10W Ca2 O9W 114.5(2) . . ?
O11 Ca2 O7W 100.60(17) 1_554 . ?
O10W Ca2 O7W 144.87(17) . . ?
O9W Ca2 O7W 89.2(2) . . ?
O11 Ca2 O5 144.55(17) 1_554 . ?
O10W Ca2 O5 76.99(15) . . ?
O9W Ca2 O5 69.77(16) . . ?
O7W Ca2 O5 88.54(17) . . ?
O11 Ca2 O6W 76.13(18) 1_554 . ?
O10W Ca2 O6W 74.56(17) . . ?
O9W Ca2 O6W 139.53(19) . . ?
O7W Ca2 O6W 70.76(16) . . ?
O5 Ca2 O6W 74.79(17) . . ?
O11 Ca2 O8W 81.19(18) 1_554 . ?
O10W Ca2 O8W 71.89(17) . . ?
O9W Ca2 O8W 70.6(2) . . ?
O7W Ca2 O8W 142.93(17) . . ?
O5 Ca2 O8W 111.52(18) . . ?
O6W Ca2 O8W 143.07(18) . . ?
O11 Ca2 O10 81.89(16) 1_554 1_554 ?
O10W Ca2 O10 139.29(16) . 1_554 ?
O9W Ca2 O10 67.68(17) . 1_554 ?
O7W Ca2 O10 72.43(16) . 1_554 ?
O5 Ca2 O10 133.22(15) . 1_554 ?
O6W Ca2 O10 132.24(16) . 1_554 ?
O8W Ca2 O10 71.20(16) . 1_554 ?
C1 O1 Ca1 151.5(4) . . ?
C7 O2 Ca1 153.7(4) . . ?
C25 O5 Ca2 140.3(4) . . ?
C9 O8 Ca1 145.6(4) . 1_556 ?
C22 O10 Ca2 151.6(4) . 1_556 ?
C27 O11 Ca2 154.8(4) . 1_556 ?
O15 S1 O13 129.8(7) . . ?
O15 S1 O14 97.6(8) . . ?
O13 S1 O14 98.9(7) . . ?
O15 S1 C37 112.1(6) . . ?
O13 S1 C37 109.1(4) . . ?
O14 S1 C37 104.1(6) . . ?
O17 S2 O18 112.4(4) . . ?
O17 S2 O16 111.6(4) . . ?
O18 S2 O16 113.8(4) . . ?
O17 S2 C43 105.4(3) . . ?
O18 S2 C43 106.6(3) . . ?
O16 S2 C43 106.4(3) . . ?
O19 S3 O21 112.6(4) . . ?
O19 S3 O20 111.1(4) . . ?
O21 S3 O20 115.1(4) . . ?
O19 S3 C47 106.0(3) . . ?
O21 S3 C47 106.2(3) . . ?
O20 S3 C47 105.0(3) . . ?
O22 S4 O23 112.8(3) . . ?
O22 S4 O24 113.0(3) . . ?
O23 S4 O24 111.5(3) . . ?
O22 S4 C53 105.8(3) . . ?
O23 S4 C53 105.4(3) . . ?
O24 S4 C53 107.8(3) . . ?
O1 C1 N1 125.2(6) . . ?
O1 C1 N3 125.7(6) . . ?
N1 C1 N3 109.1(5) . . ?
N2 C2 N1 115.1(5) . . ?
N2 C2 C4 104.4(5) . . ?
N1 C2 C4 102.4(5) . . ?
N2 C2 H2 111.4 . . ?
N1 C2 H2 111.4 . . ?
C4 C2 H2 111.4 . . ?
O7 C3 N4 126.3(6) . . ?
O7 C3 N2 124.3(6) . . ?
N4 C3 N2 109.3(6) . . ?
N3 C4 N4 114.1(5) . . ?
N3 C4 C2 103.8(5) . . ?
N4 C4 C2 102.7(5) . . ?
N3 C4 H4 111.8 . . ?
N4 C4 H4 111.8 . . ?
C2 C4 H4 111.8 . . ?
N3 C5 N5 114.7(5) . . ?
N3 C5 H5 122.7 . . ?
N5 C5 H5 122.7 . . ?
N4 C6 N6 114.5(5) . . ?
N4 C6 H6A 108.6 . . ?
N6 C6 H6A 108.6 . . ?
N4 C6 H6B 108.6 . . ?
N6 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N7 127.3(6) . . ?
O2 C7 N5 125.1(6) . . ?
N7 C7 N5 107.6(5) . . ?
N5 C8 N6 114.9(5) . . ?
N5 C8 C10 103.5(5) . . ?
N6 C8 C10 102.9(5) . . ?
N5 C8 H8 111.7 . . ?
N6 C8 H8 111.7 . . ?
C10 C8 H8 111.7 . . ?
O8 C9 N8 125.4(6) . . ?
O8 C9 N6 127.1(6) . . ?
N8 C9 N6 107.6(5) . . ?
N8 C10 N7 114.6(5) . . ?
N8 C10 C8 103.8(5) . . ?
N7 C10 C8 103.7(5) . . ?
N8 C10 H10 111.4 . . ?
N7 C10 H10 111.4 . . ?
C8 C10 H10 111.4 . . ?
N9 C11 N7 114.3(5) . . ?
N9 C11 H11A 108.7 . . ?
N7 C11 H11A 108.7 . . ?
N9 C11 H11B 108.7 . . ?
N7 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N10 C12 N8 113.6(5) . . ?
N10 C12 H12A 108.8 . . ?
N8 C12 H12A 108.8 . . ?
N10 C12 H12B 108.8 . . ?
N8 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N9 126.9(6) . . ?
O3 C13 N11 125.2(6) . . ?
N9 C13 N11 107.8(5) . . ?
N9 C14 N10 116.0(5) . . ?
N9 C14 C16 101.4(5) . . ?
N10 C14 C16 102.9(5) . . ?
N9 C14 H14 111.9 . . ?
N10 C14 H14 111.9 . . ?
C16 C14 H14 111.9 . . ?
O9 C15 N12 125.4(6) . . ?
O9 C15 N10 124.6(6) . . ?
N12 C15 N10 109.7(5) . . ?
N11 C16 N12 115.3(5) . . ?
N11 C16 C14 104.1(5) . . ?
N12 C16 C14 102.9(5) . . ?
N11 C16 H16 111.3 . . ?
N12 C16 H16 111.3 . . ?
C14 C16 H16 111.3 . . ?
N11 C17 N13 113.0(5) . . ?
N11 C17 H17A 109.0 . . ?
N13 C17 H17A 109.0 . . ?
N11 C17 H17B 109.0 . . ?
N13 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N14 C18 N12 114.3(5) . . ?
N14 C18 H18A 108.7 . . ?
N12 C18 H18A 108.7 . . ?
N14 C18 H18B 108.7 . . ?
N12 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O4 C19 N13 126.3(6) . . ?
O4 C19 N15 125.3(6) . . ?
N13 C19 N15 108.5(5) . . ?
N13 C20 N14 113.5(5) . . ?
N13 C20 C21 102.0(5) . . ?
N14 C20 C21 103.4(5) . . ?
N13 C20 H20 112.4 . . ?
N14 C20 H20 112.4 . . ?
C21 C20 H20 112.4 . . ?
N15 C21 N16 114.6(5) . . ?
N15 C21 C20 104.3(5) . . ?
N16 C21 C20 102.2(5) . . ?
N15 C21 H21 111.7 . . ?
N16 C21 H21 111.7 . . ?
C20 C21 H21 111.7 . . ?
O10 C22 N16 125.9(6) . . ?
O10 C22 N14 126.5(6) . . ?
N16 C22 N14 107.5(5) . . ?
N15 C23 N17 113.7(5) . . ?
N15 C23 H23A 108.8 . . ?
N17 C23 H23A 108.8 . . ?
N15 C23 H23B 108.8 . . ?
N17 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N18 C24 N16 113.5(5) . . ?
N18 C24 H24A 108.9 . . ?
N16 C24 H24A 108.9 . . ?
N18 C24 H24B 108.9 . . ?
N16 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O5 C25 N17 124.6(6) . . ?
O5 C25 N19 126.3(6) . . ?
N17 C25 N19 109.1(5) . . ?
N18 C26 N17 114.7(5) . . ?
N18 C26 C28 103.0(5) . . ?
N17 C26 C28 103.4(5) . . ?
N18 C26 H26 111.7 . . ?
N17 C26 H26 111.7 . . ?
C28 C26 H26 111.7 . . ?
O11 C27 N20 126.0(6) . . ?
O11 C27 N18 125.9(6) . . ?
N20 C27 N18 108.1(5) . . ?
N20 C28 N19 113.4(5) . . ?
N20 C28 C26 104.0(5) . . ?
N19 C28 C26 102.9(5) . . ?
N20 C28 H28 112.0 . . ?
N19 C28 H28 112.0 . . ?
C26 C28 H28 112.0 . . ?
N21 C29 N19 113.4(5) . . ?
N21 C29 H29A 108.9 . . ?
N19 C29 H29A 108.9 . . ?
N21 C29 H29B 108.9 . . ?
N19 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N22 C30 N20 115.1(5) . . ?
N22 C30 H30A 108.5 . . ?
N20 C30 H30A 108.5 . . ?
N22 C30 H30B 108.5 . . ?
N20 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
O6 C31 N21 127.2(6) . . ?
O6 C31 N23 123.8(6) . . ?
N21 C31 N23 109.0(5) . . ?
N21 C32 N22 115.6(5) . . ?
N21 C32 C34 103.3(5) . . ?
N22 C32 C34 102.7(5) . . ?
N21 C32 H32 111.5 . . ?
N22 C32 H32 111.5 . . ?
C34 C32 H32 111.5 . . ?
O12 C33 N22 126.7(6) . . ?
O12 C33 N24 124.4(6) . . ?
N22 C33 N24 108.8(5) . . ?
N24 C34 N23 117.4(5) . . ?
N24 C34 C32 103.4(5) . . ?
N23 C34 C32 103.3(5) . . ?
N24 C34 H34 110.7 . . ?
N23 C34 H34 110.7 . . ?
C32 C34 H34 110.7 . . ?
N23 C35 N1 114.2(5) . . ?
N23 C35 H35A 108.7 . . ?
N1 C35 H35A 108.7 . . ?
N23 C35 H35B 108.7 . . ?
N1 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N2 C36 N24 115.4(5) . . ?
N2 C36 H36A 108.4 . . ?
N24 C36 H36A 108.4 . . ?
N2 C36 H36B 108.4 . . ?
N24 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C46 C37 C38 120.3(7) . . ?
C46 C37 S1 120.6(6) . . ?
C38 C37 S1 119.0(6) . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 121.3(7) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 122.6(7) . . ?
C39 C40 C45 119.6(7) . . ?
C41 C40 C45 117.8(7) . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.2(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 122.7(7) . . ?
C44 C43 S2 120.4(5) . . ?
C42 C43 S2 116.9(5) . . ?
C43 C44 C45 118.8(6) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 122.1(6) . . ?
C44 C45 C40 120.6(7) . . ?
C46 C45 C40 117.2(7) . . ?
C37 C46 C45 120.9(7) . . ?
C37 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C56 C47 C48 122.0(6) . . ?
C56 C47 S3 119.2(5) . . ?
C48 C47 S3 118.7(5) . . ?
C49 C48 C47 119.2(6) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 121.0(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C55 118.8(6) . . ?
C49 C50 C51 122.5(6) . . ?
C55 C50 C51 118.8(6) . . ?
C52 C51 C50 121.4(6) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 120.5(6) . . ?
C54 C53 S4 121.2(5) . . ?
C52 C53 S4 118.2(5) . . ?
C53 C54 C55 120.9(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 119.2(6) . . ?
C50 C55 C56 119.6(6) . . ?
C54 C55 C56 121.2(6) . . ?
C47 C56 C55 119.3(6) . . ?
C47 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C1 N1 C2 112.8(5) . . ?
C1 N1 C35 123.7(5) . . ?
C2 N1 C35 123.2(5) . . ?
C3 N2 C36 123.0(6) . . ?
C3 N2 C2 111.6(5) . . ?
C36 N2 C2 125.0(5) . . ?
C1 N3 C5 123.9(5) . . ?
C1 N3 C4 111.9(5) . . ?
C5 N3 C4 122.8(6) . . ?
C3 N4 C6 123.7(5) . . ?
C3 N4 C4 112.0(5) . . ?
C6 N4 C4 124.0(6) . . ?
C7 N5 C8 112.7(5) . . ?
C7 N5 C5 123.4(5) . . ?
C8 N5 C5 123.8(5) . . ?
C9 N6 C6 121.7(6) . . ?
C9 N6 C8 112.2(5) . . ?
C6 N6 C8 123.6(5) . . ?
C7 N7 C11 120.7(5) . . ?
C7 N7 C10 112.2(5) . . ?
C11 N7 C10 123.0(5) . . ?
C9 N8 C10 113.1(5) . . ?
C9 N8 C12 123.3(5) . . ?
C10 N8 C12 123.5(5) . . ?
C13 N9 C11 120.9(5) . . ?
C13 N9 C14 114.2(5) . . ?
C11 N9 C14 124.8(5) . . ?
C15 N10 C12 123.0(5) . . ?
C15 N10 C14 112.2(5) . . ?
C12 N10 C14 123.4(5) . . ?
C13 N11 C16 112.4(5) . . ?
C13 N11 C17 122.6(5) . . ?
C16 N11 C17 124.6(5) . . ?
C15 N12 C18 122.7(5) . . ?
C15 N12 C16 112.2(5) . . ?
C18 N12 C16 125.0(5) . . ?
C19 N13 C20 113.5(5) . . ?
C19 N13 C17 122.0(5) . . ?
C20 N13 C17 124.4(5) . . ?
C22 N14 C18 123.1(5) . . ?
C22 N14 C20 113.1(5) . . ?
C18 N14 C20 123.1(5) . . ?
C19 N15 C21 111.3(5) . . ?
C19 N15 C23 122.0(5) . . ?
C21 N15 C23 123.4(5) . . ?
C22 N16 C24 122.4(5) . . ?
C22 N16 C21 112.8(5) . . ?
C24 N16 C21 124.4(5) . . ?
C25 N17 C23 125.8(5) . . ?
C25 N17 C26 112.3(5) . . ?
C23 N17 C26 121.6(5) . . ?
C27 N18 C26 112.5(5) . . ?
C27 N18 C24 121.4(5) . . ?
C26 N18 C24 123.1(5) . . ?
C25 N19 C29 123.5(5) . . ?
C25 N19 C28 112.3(5) . . ?
C29 N19 C28 122.9(5) . . ?
C27 N20 C28 112.2(5) . . ?
C27 N20 C30 123.2(5) . . ?
C28 N20 C30 123.2(5) . . ?
C31 N21 C29 122.9(5) . . ?
C31 N21 C32 112.1(5) . . ?
C29 N21 C32 124.9(5) . . ?
C33 N22 C30 122.9(5) . . ?
C33 N22 C32 111.9(5) . . ?
C30 N22 C32 123.4(5) . . ?
C31 N23 C35 123.2(5) . . ?
C31 N23 C34 112.1(5) . . ?
C35 N23 C34 123.8(5) . . ?
C33 N24 C34 112.5(5) . . ?
C33 N24 C36 123.3(5) . . ?
C34 N24 C36 124.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 N1 -177.7(6) . . . . ?
Ca1 O1 C1 N3 2.4(13) . . . . ?
N2 C2 C4 N3 119.1(5) . . . . ?
N1 C2 C4 N3 -1.2(6) . . . . ?
N2 C2 C4 N4 -0.1(6) . . . . ?
N1 C2 C4 N4 -120.4(5) . . . . ?
Ca1 O2 C7 N7 162.8(7) . . . . ?
Ca1 O2 C7 N5 -18.6(14) . . . . ?
Ca1 O8 C9 N8 88.9(9) 1_556 . . . ?
Ca1 O8 C9 N6 -91.9(9) 1_556 . . . ?
N5 C8 C10 N8 -125.5(5) . . . . ?
N6 C8 C10 N8 -5.6(6) . . . . ?
N5 C8 C10 N7 -5.4(6) . . . . ?
N6 C8 C10 N7 114.5(5) . . . . ?
N9 C14 C16 N11 -0.8(6) . . . . ?
N10 C14 C16 N11 119.5(5) . . . . ?
N9 C14 C16 N12 -121.5(5) . . . . ?
N10 C14 C16 N12 -1.2(6) . . . . ?
N13 C20 C21 N15 -6.4(6) . . . . ?
N14 C20 C21 N15 111.6(5) . . . . ?
N13 C20 C21 N16 -126.0(5) . . . . ?
N14 C20 C21 N16 -8.0(6) . . . . ?
Ca2 O10 C22 N16 -14.9(13) 1_556 . . . ?
Ca2 O10 C22 N14 167.8(5) 1_556 . . . ?
Ca2 O5 C25 N17 83.3(8) . . . . ?
Ca2 O5 C25 N19 -96.7(8) . . . . ?
Ca2 O11 C27 N20 -167.6(6) 1_556 . . . ?
Ca2 O11 C27 N18 13.4(14) 1_556 . . . ?
N18 C26 C28 N20 2.1(6) . . . . ?
N17 C26 C28 N20 -117.6(5) . . . . ?
N18 C26 C28 N19 120.6(5) . . . . ?
N17 C26 C28 N19 0.9(6) . . . . ?
N21 C32 C34 N24 -127.0(5) . . . . ?
N22 C32 C34 N24 -6.4(6) . . . . ?
N21 C32 C34 N23 -4.2(6) . . . . ?
N22 C32 C34 N23 116.4(5) . . . . ?
O15 S1 C37 C46 66.8(9) . . . . ?
O13 S1 C37 C46 -142.5(6) . . . . ?
O14 S1 C37 C46 -37.6(9) . . . . ?
O15 S1 C37 C38 -109.1(8) . . . . ?
O13 S1 C37 C38 41.6(7) . . . . ?
O14 S1 C37 C38 146.5(7) . . . . ?
C46 C37 C38 C39 -5.0(10) . . . . ?
S1 C37 C38 C39 170.9(6) . . . . ?
C37 C38 C39 C40 0.8(11) . . . . ?
C38 C39 C40 C41 -175.8(7) . . . . ?
C38 C39 C40 C45 3.1(11) . . . . ?
C39 C40 C41 C42 178.4(7) . . . . ?
C45 C40 C41 C42 -0.5(11) . . . . ?
C40 C41 C42 C43 0.2(11) . . . . ?
C41 C42 C43 C44 1.9(11) . . . . ?
C41 C42 C43 S2 -179.6(6) . . . . ?
O17 S2 C43 C44 -118.4(6) . . . . ?
O18 S2 C43 C44 1.2(7) . . . . ?
O16 S2 C43 C44 123.0(6) . . . . ?
O17 S2 C43 C42 63.0(6) . . . . ?
O18 S2 C43 C42 -177.3(5) . . . . ?
O16 S2 C43 C42 -55.6(6) . . . . ?
C42 C43 C44 C45 -3.6(10) . . . . ?
S2 C43 C44 C45 178.0(5) . . . . ?
C43 C44 C45 C46 -174.0(6) . . . . ?
C43 C44 C45 C40 3.2(10) . . . . ?
C39 C40 C45 C44 179.9(7) . . . . ?
C41 C40 C45 C44 -1.2(10) . . . . ?
C39 C40 C45 C46 -2.8(10) . . . . ?
C41 C40 C45 C46 176.1(7) . . . . ?
C38 C37 C46 C45 5.2(10) . . . . ?
S1 C37 C46 C45 -170.7(5) . . . . ?
C44 C45 C46 C37 176.0(6) . . . . ?
C40 C45 C46 C37 -1.2(10) . . . . ?
O19 S3 C47 C56 39.5(6) . . . . ?
O21 S3 C47 C56 159.4(6) . . . . ?
O20 S3 C47 C56 -78.2(6) . . . . ?
O19 S3 C47 C48 -143.7(5) . . . . ?
O21 S3 C47 C48 -23.7(7) . . . . ?
O20 S3 C47 C48 98.7(6) . . . . ?
C56 C47 C48 C49 1.5(10) . . . . ?
S3 C47 C48 C49 -175.2(5) . . . . ?
C47 C48 C49 C50 1.5(10) . . . . ?
C48 C49 C50 C55 -3.2(10) . . . . ?
C48 C49 C50 C51 175.8(7) . . . . ?
C49 C50 C51 C52 179.5(7) . . . . ?
C55 C50 C51 C52 -1.5(10) . . . . ?
C50 C51 C52 C53 0.4(10) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C51 C52 C53 S4 -177.5(5) . . . . ?
O22 S4 C53 C54 7.0(6) . . . . ?
O23 S4 C53 C54 -112.7(6) . . . . ?
O24 S4 C53 C54 128.1(6) . . . . ?
O22 S4 C53 C52 -175.7(5) . . . . ?
O23 S4 C53 C52 64.7(6) . . . . ?
O24 S4 C53 C52 -54.5(6) . . . . ?
C52 C53 C54 C55 1.1(9) . . . . ?
S4 C53 C54 C55 178.4(5) . . . . ?
C49 C50 C55 C54 -178.6(6) . . . . ?
C51 C50 C55 C54 2.4(9) . . . . ?
C49 C50 C55 C56 1.9(9) . . . . ?
C51 C50 C55 C56 -177.1(6) . . . . ?
C53 C54 C55 C50 -2.2(9) . . . . ?
C53 C54 C55 C56 177.3(6) . . . . ?
C48 C47 C56 C55 -2.8(10) . . . . ?
S3 C47 C56 C55 174.0(5) . . . . ?
C50 C55 C56 C47 1.0(9) . . . . ?
C54 C55 C56 C47 -178.5(6) . . . . ?
O1 C1 N1 C2 178.4(6) . . . . ?
N3 C1 N1 C2 -1.7(7) . . . . ?
O1 C1 N1 C35 -7.3(10) . . . . ?
N3 C1 N1 C35 172.6(5) . . . . ?
N2 C2 N1 C1 -110.8(6) . . . . ?
C4 C2 N1 C1 1.8(6) . . . . ?
N2 C2 N1 C35 74.9(7) . . . . ?
C4 C2 N1 C35 -172.5(5) . . . . ?
N23 C35 N1 C1 98.2(7) . . . . ?
N23 C35 N1 C2 -88.1(7) . . . . ?
O7 C3 N2 C36 4.2(10) . . . . ?
N4 C3 N2 C36 -173.9(6) . . . . ?
O7 C3 N2 C2 177.0(6) . . . . ?
N4 C3 N2 C2 -1.2(7) . . . . ?
N24 C36 N2 C3 -101.4(7) . . . . ?
N24 C36 N2 C2 86.8(7) . . . . ?
N1 C2 N2 C3 112.2(6) . . . . ?
C4 C2 N2 C3 0.7(7) . . . . ?
N1 C2 N2 C36 -75.2(7) . . . . ?
C4 C2 N2 C36 173.4(5) . . . . ?
O1 C1 N3 C5 13.9(10) . . . . ?
N1 C1 N3 C5 -166.1(5) . . . . ?
O1 C1 N3 C4 -179.3(6) . . . . ?
N1 C1 N3 C4 0.7(7) . . . . ?
N5 C5 N3 C1 -102.3(7) . . . . ?
N5 C5 N3 C4 92.2(7) . . . . ?
N4 C4 N3 C1 111.4(6) . . . . ?
C2 C4 N3 C1 0.4(7) . . . . ?
N4 C4 N3 C5 -81.6(7) . . . . ?
C2 C4 N3 C5 167.4(5) . . . . ?
O7 C3 N4 C6 -3.3(11) . . . . ?
N2 C3 N4 C6 174.8(6) . . . . ?
O7 C3 N4 C4 -177.0(7) . . . . ?
N2 C3 N4 C4 1.1(7) . . . . ?
N6 C6 N4 C3 104.1(7) . . . . ?
N6 C6 N4 C4 -82.9(8) . . . . ?
N3 C4 N4 C3 -112.3(6) . . . . ?
C2 C4 N4 C3 -0.6(7) . . . . ?
N3 C4 N4 C6 74.0(8) . . . . ?
C2 C4 N4 C6 -174.3(6) . . . . ?
O2 C7 N5 C8 178.4(6) . . . . ?
N7 C7 N5 C8 -2.7(7) . . . . ?
O2 C7 N5 C5 0.1(10) . . . . ?
N7 C7 N5 C5 178.9(5) . . . . ?
N6 C8 N5 C7 -106.1(6) . . . . ?
C10 C8 N5 C7 5.2(6) . . . . ?
N6 C8 N5 C5 72.2(7) . . . . ?
C10 C8 N5 C5 -176.5(5) . . . . ?
N3 C5 N5 C7 94.7(7) . . . . ?
N3 C5 N5 C8 -83.5(7) . . . . ?
O8 C9 N6 C6 12.5(10) . . . . ?
N8 C9 N6 C6 -168.2(5) . . . . ?
O8 C9 N6 C8 175.5(6) . . . . ?
N8 C9 N6 C8 -5.3(7) . . . . ?
N4 C6 N6 C9 -109.8(7) . . . . ?
N4 C6 N6 C8 89.2(8) . . . . ?
N5 C8 N6 C9 118.5(6) . . . . ?
C10 C8 N6 C9 6.8(6) . . . . ?
N5 C8 N6 C6 -78.9(7) . . . . ?
C10 C8 N6 C6 169.4(5) . . . . ?
O2 C7 N7 C11 19.6(10) . . . . ?
N5 C7 N7 C11 -159.2(5) . . . . ?
O2 C7 N7 C10 177.6(6) . . . . ?
N5 C7 N7 C10 -1.2(7) . . . . ?
N9 C11 N7 C7 -114.0(6) . . . . ?
N9 C11 N7 C10 90.4(7) . . . . ?
N8 C10 N7 C7 116.7(6) . . . . ?
C8 C10 N7 C7 4.2(6) . . . . ?
N8 C10 N7 C11 -85.8(7) . . . . ?
C8 C10 N7 C11 161.7(5) . . . . ?
O8 C9 N8 C10 -179.5(6) . . . . ?
N6 C9 N8 C10 1.2(7) . . . . ?
O8 C9 N8 C12 -4.0(9) . . . . ?
N6 C9 N8 C12 176.7(5) . . . . ?
N7 C10 N8 C9 -109.4(6) . . . . ?
C8 C10 N8 C9 3.0(6) . . . . ?
N7 C10 N8 C12 75.1(7) . . . . ?
C8 C10 N8 C12 -172.5(5) . . . . ?
N10 C12 N8 C9 104.8(6) . . . . ?
N10 C12 N8 C10 -80.2(7) . . . . ?
O3 C13 N9 C11 2.9(10) . . . . ?
N11 C13 N9 C11 179.9(5) . . . . ?
O3 C13 N9 C14 -174.1(6) . . . . ?
N11 C13 N9 C14 3.0(7) . . . . ?
N7 C11 N9 C13 105.8(7) . . . . ?
N7 C11 N9 C14 -77.5(7) . . . . ?
N10 C14 N9 C13 -111.8(6) . . . . ?
C16 C14 N9 C13 -1.2(6) . . . . ?
N10 C14 N9 C11 71.4(8) . . . . ?
C16 C14 N9 C11 -178.1(5) . . . . ?
O9 C15 N10 C12 8.5(10) . . . . ?
N12 C15 N10 C12 -166.6(5) . . . . ?
O9 C15 N10 C14 175.4(6) . . . . ?
N12 C15 N10 C14 0.3(7) . . . . ?
N8 C12 N10 C15 -104.7(7) . . . . ?
N8 C12 N10 C14 89.8(7) . . . . ?
N9 C14 N10 C15 110.3(6) . . . . ?
C16 C14 N10 C15 0.6(6) . . . . ?
N9 C14 N10 C12 -82.9(7) . . . . ?
C16 C14 N10 C12 167.5(5) . . . . ?
O3 C13 N11 C16 173.6(6) . . . . ?
N9 C13 N11 C16 -3.5(7) . . . . ?
O3 C13 N11 C17 0.2(10) . . . . ?
N9 C13 N11 C17 -176.9(5) . . . . ?
N12 C16 N11 C13 114.6(6) . . . . ?
C14 C16 N11 C13 2.7(6) . . . . ?
N12 C16 N11 C17 -72.1(7) . . . . ?
C14 C16 N11 C17 175.9(5) . . . . ?
N13 C17 N11 C13 -102.1(7) . . . . ?
N13 C17 N11 C16 85.4(7) . . . . ?
O9 C15 N12 C18 -0.7(10) . . . . ?
N10 C15 N12 C18 174.3(5) . . . . ?
O9 C15 N12 C16 -176.3(6) . . . . ?
N10 C15 N12 C16 -1.2(7) . . . . ?
N14 C18 N12 C15 97.4(7) . . . . ?
N14 C18 N12 C16 -87.6(7) . . . . ?
N11 C16 N12 C15 -111.1(6) . . . . ?
C14 C16 N12 C15 1.5(7) . . . . ?
N11 C16 N12 C18 73.5(8) . . . . ?
C14 C16 N12 C18 -173.9(5) . . . . ?
O4 C19 N13 C20 176.8(7) . . . . ?
N15 C19 N13 C20 -3.3(8) . . . . ?
O4 C19 N13 C17 -7.3(11) . . . . ?
N15 C19 N13 C17 172.5(6) . . . . ?
N14 C20 N13 C19 -104.4(7) . . . . ?
C21 C20 N13 C19 6.1(7) . . . . ?
N14 C20 N13 C17 79.9(7) . . . . ?
C21 C20 N13 C17 -169.6(6) . . . . ?
N11 C17 N13 C19 93.8(7) . . . . ?
N11 C17 N13 C20 -90.8(7) . . . . ?
O10 C22 N14 C18 10.1(10) . . . . ?
N16 C22 N14 C18 -167.6(5) . . . . ?
O10 C22 N14 C20 -179.5(6) . . . . ?
N16 C22 N14 C20 2.8(7) . . . . ?
N12 C18 N14 C22 -102.8(7) . . . . ?
N12 C18 N14 C20 87.7(7) . . . . ?
N13 C20 N14 C22 113.3(6) . . . . ?
C21 C20 N14 C22 3.6(7) . . . . ?
N13 C20 N14 C18 -76.3(7) . . . . ?
C21 C20 N14 C18 174.0(5) . . . . ?
O4 C19 N15 C21 178.4(7) . . . . ?
N13 C19 N15 C21 -1.4(7) . . . . ?
O4 C19 N15 C23 18.3(11) . . . . ?
N13 C19 N15 C23 -161.6(6) . . . . ?
N16 C21 N15 C19 115.9(6) . . . . ?
C20 C21 N15 C19 5.0(7) . . . . ?
N16 C21 N15 C23 -84.3(7) . . . . ?
C20 C21 N15 C23 164.9(5) . . . . ?
N17 C23 N15 C19 -108.0(7) . . . . ?
N17 C23 N15 C21 94.2(7) . . . . ?
O10 C22 N16 C24 0.8(10) . . . . ?
N14 C22 N16 C24 178.6(5) . . . . ?
O10 C22 N16 C21 173.5(6) . . . . ?
N14 C22 N16 C21 -8.8(7) . . . . ?
N18 C24 N16 C22 93.5(7) . . . . ?
N18 C24 N16 C21 -78.3(7) . . . . ?
N15 C21 N16 C22 -101.6(6) . . . . ?
C20 C21 N16 C22 10.5(6) . . . . ?
N15 C21 N16 C24 70.8(7) . . . . ?
C20 C21 N16 C24 -177.0(5) . . . . ?
O5 C25 N17 C23 -4.2(10) . . . . ?
N19 C25 N17 C23 175.8(6) . . . . ?
O5 C25 N17 C26 -177.6(6) . . . . ?
N19 C25 N17 C26 2.4(7) . . . . ?
N15 C23 N17 C25 107.3(7) . . . . ?
N15 C23 N17 C26 -79.9(7) . . . . ?
N18 C26 N17 C25 -113.4(6) . . . . ?
C28 C26 N17 C25 -2.1(7) . . . . ?
N18 C26 N17 C23 72.9(7) . . . . ?
C28 C26 N17 C23 -175.8(5) . . . . ?
O11 C27 N18 C26 175.6(6) . . . . ?
N20 C27 N18 C26 -3.6(7) . . . . ?
O11 C27 N18 C24 14.3(9) . . . . ?
N20 C27 N18 C24 -164.9(5) . . . . ?
N17 C26 N18 C27 112.3(6) . . . . ?
C28 C26 N18 C27 0.8(6) . . . . ?
N17 C26 N18 C24 -86.7(7) . . . . ?
C28 C26 N18 C24 161.7(5) . . . . ?
N16 C24 N18 C27 -107.7(6) . . . . ?
N16 C24 N18 C26 92.9(7) . . . . ?
O5 C25 N19 C29 11.0(10) . . . . ?
N17 C25 N19 C29 -169.0(5) . . . . ?
O5 C25 N19 C28 178.2(6) . . . . ?
N17 C25 N19 C28 -1.8(7) . . . . ?
N21 C29 N19 C25 -105.1(7) . . . . ?
N21 C29 N19 C28 89.0(7) . . . . ?
N20 C28 N19 C25 112.1(6) . . . . ?
C26 C28 N19 C25 0.5(7) . . . . ?
N20 C28 N19 C29 -80.6(7) . . . . ?
C26 C28 N19 C29 167.8(5) . . . . ?
O11 C27 N20 C28 -174.1(6) . . . . ?
N18 C27 N20 C28 5.1(7) . . . . ?
O11 C27 N20 C30 -7.4(9) . . . . ?
N18 C27 N20 C30 171.8(5) . . . . ?
N19 C28 N20 C27 -115.4(6) . . . . ?
C26 C28 N20 C27 -4.5(6) . . . . ?
N19 C28 N20 C30 77.9(7) . . . . ?
C26 C28 N20 C30 -171.1(5) . . . . ?
N22 C30 N20 C27 107.0(7) . . . . ?
N22 C30 N20 C28 -87.8(7) . . . . ?
O6 C31 N21 C29 -2.6(10) . . . . ?
N23 C31 N21 C29 176.6(5) . . . . ?
O6 C31 N21 C32 179.6(6) . . . . ?
N23 C31 N21 C32 -1.1(7) . . . . ?
N19 C29 N21 C31 97.3(7) . . . . ?
N19 C29 N21 C32 -85.2(7) . . . . ?
N22 C32 N21 C31 -107.9(6) . . . . ?
C34 C32 N21 C31 3.4(7) . . . . ?
N22 C32 N21 C29 74.3(7) . . . . ?
C34 C32 N21 C29 -174.3(5) . . . . ?
O12 C33 N22 C30 3.5(10) . . . . ?
N24 C33 N22 C30 -172.0(5) . . . . ?
O12 C33 N22 C32 168.6(6) . . . . ?
N24 C33 N22 C32 -7.0(7) . . . . ?
N20 C30 N22 C33 -109.9(7) . . . . ?
N20 C30 N22 C32 86.7(7) . . . . ?
N21 C32 N22 C33 120.1(6) . . . . ?
C34 C32 N22 C33 8.4(6) . . . . ?
N21 C32 N22 C30 -74.9(7) . . . . ?
C34 C32 N22 C30 173.3(5) . . . . ?
O6 C31 N23 C35 8.0(9) . . . . ?
N21 C31 N23 C35 -171.2(5) . . . . ?
O6 C31 N23 C34 177.3(6) . . . . ?
N21 C31 N23 C34 -1.9(7) . . . . ?
N1 C35 N23 C31 -105.0(7) . . . . ?
N1 C35 N23 C34 86.9(7) . . . . ?
N24 C34 N23 C31 116.9(6) . . . . ?
C32 C34 N23 C31 3.9(7) . . . . ?
N24 C34 N23 C35 -73.9(8) . . . . ?
C32 C34 N23 C35 173.1(5) . . . . ?
O12 C33 N24 C34 -173.4(6) . . . . ?
N22 C33 N24 C34 2.3(7) . . . . ?
O12 C33 N24 C36 4.5(10) . . . . ?
N22 C33 N24 C36 -179.8(5) . . . . ?
N23 C34 N24 C33 -110.0(6) . . . . ?
C32 C34 N24 C33 2.9(7) . . . . ?
N23 C34 N24 C36 72.1(8) . . . . ?
C32 C34 N24 C36 -175.0(5) . . . . ?
N2 C36 N24 C33 98.1(7) . . . . ?
N2 C36 N24 C34 -84.2(7) . . . . ?

_refine_diff_density_max         1.868
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.088

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.105 220 89 ' '
2 0.008 0.239 0.061 146 60 ' '
3 0.508 0.261 -0.129 146 60 ' '
4 0.500 0.500 0.071 220 89 ' '
5 0.492 0.739 -0.100 146 60 ' '
6 0.992 0.761 0.107 146 60 ' '
7 0.500 0.000 0.142 58 21 ' '
8 0.753 0.131 0.246 80 17 ' '
9 0.247 0.869 0.246 80 17 ' '
10 0.442 0.056 0.428 12 9 ' '
11 0.558 0.944 0.429 13 9 ' '
12 0.500 0.000 0.501 6 8 ' '
13 0.000 0.500 0.500 6 8 ' '
14 0.942 0.443 0.586 14 10 ' '
15 0.058 0.557 0.587 14 10 ' '
16 0.253 0.369 0.754 80 17 ' '
17 0.747 0.631 0.754 80 17 ' '
18 1.000 0.500 0.865 53 19 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1986747'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_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            'C46 H42 N24 O23 S2 Sr'
_chemical_formula_weight         1450.77

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                   12.604(5)
_cell_length_b                   16.258(5)
_cell_length_c                   31.463(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.344(5)
_cell_angle_gamma                90
_cell_volume                     6394(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4941
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.78

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.003
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.864
_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     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35466
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11252
_reflns_number_gt                7350
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] 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         11252
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.10447(4) -0.06050(3) 0.39413(2) 0.03995(16) Uani 1 1 d . . . . .
O1 O 0.1285(2) -0.06877(19) 0.31039(10) 0.0367(8) Uani 1 1 d . . . . .
O2 O 0.2901(2) 0.00223(19) 0.39735(10) 0.0376(7) Uani 1 1 d . . . . .
O3 O 0.2230(3) 0.1180(2) 0.47599(13) 0.0569(10) Uani 1 1 d . . . . .
O4 O -0.0261(3) 0.1823(2) 0.43746(13) 0.0556(10) Uani 1 1 d . . . . .
O5 O -0.2167(3) 0.12016(19) 0.34437(11) 0.0515(9) Uani 1 1 d . . . . .
O6 O -0.1452(2) -0.0137(2) 0.27551(10) 0.0401(8) Uani 1 1 d . . . . .
O7 O 0.3118(2) 0.20132(19) 0.20635(11) 0.0401(8) Uani 1 1 d . . . . .
O8 O 0.4850(3) 0.26179(18) 0.29918(10) 0.0407(8) Uani 1 1 d . . . . .
O9 O 0.3728(3) 0.3935(2) 0.36434(11) 0.0481(9) Uani 1 1 d . . . . .
O10 O 0.1036(2) 0.48656(19) 0.34388(10) 0.0392(8) Uani 1 1 d . . . . .
O11 O -0.0612(3) 0.4198(2) 0.25176(11) 0.0434(8) Uani 1 1 d . . . . .
O12 O 0.0520(3) 0.2745(2) 0.19041(13) 0.0531(10) Uani 1 1 d . . . . .
O13 O 0.2012(3) -0.1059(2) 0.46777(12) 0.0577(10) Uani 1 1 d . . . . .
O14 O 0.1681(3) -0.2449(2) 0.48903(16) 0.0710(12) Uani 1 1 d . . . . .
O15 O 0.2929(3) -0.1585(3) 0.53328(11) 0.0598(10) Uani 1 1 d . . . . .
O16 O 0.5667(3) -0.5753(2) 0.45453(13) 0.0597(10) Uani 1 1 d . . . . .
O17 O 0.6680(3) -0.5494(2) 0.39580(11) 0.0501(9) Uani 1 1 d . . . . .
O18 O 0.7455(3) -0.5165(3) 0.46704(14) 0.0726(13) Uani 1 1 d . . . . .
O1W O 0.0461(4) 0.0808(3) 0.36251(16) 0.0902(16) Uani 1 1 d . . . . .
O2W O 0.1855(3) -0.2003(2) 0.37333(12) 0.0594(10) Uani 1 1 d . . . . .
O3W O -0.0139(4) -0.1724(3) 0.43205(16) 0.0937(16) Uani 1 1 d . . . . .
O4W O 0.0080(5) 0.0162(3) 0.45130(16) 0.0973(17) Uani 1 1 d . . . . .
O5W O -0.0734(3) -0.0995(3) 0.34737(12) 0.0638(11) Uani 1 1 d . . . . .
S1 S 0.24423(10) -0.17867(8) 0.49069(4) 0.0413(3) Uani 1 1 d . . . . .
S2 S 0.64596(10) -0.52569(8) 0.43788(4) 0.0400(3) Uani 1 1 d . . . . .
C1 C 0.1760(3) -0.0418(2) 0.28129(15) 0.0276(10) Uani 1 1 d . . . . .
C2 C 0.2100(3) 0.0007(3) 0.21378(13) 0.0260(9) Uani 1 1 d . . . . .
H2 H 0.210113 -0.037321 0.189617 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3164(3) -0.0027(3) 0.24401(13) 0.0262(9) Uani 1 1 d . . . . .
H3 H 0.366837 -0.041644 0.233799 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2932(3) 0.1299(3) 0.21634(13) 0.0285(10) Uani 1 1 d . . . . .
C5 C 0.3593(3) -0.0547(2) 0.31971(14) 0.0303(10) Uani 1 1 d . . . . .
H5A H 0.417262 -0.083998 0.308854 0.036 Uiso 1 1 calc R U . . .
H5B H 0.324473 -0.092556 0.337323 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4642(3) 0.1024(3) 0.26030(13) 0.0272(10) Uani 1 1 d . . . . .
H6A H 0.510710 0.057282 0.254609 0.033 Uiso 1 1 calc R U . . .
H6B H 0.485096 0.150106 0.244840 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3676(3) 0.0331(2) 0.38370(14) 0.0276(10) Uani 1 1 d . . . . .
C8 C 0.4987(3) 0.0592(2) 0.33938(14) 0.0265(9) Uani 1 1 d . . . . .
H8 H 0.558777 0.022811 0.335655 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5210(3) 0.1123(2) 0.38053(14) 0.0270(10) Uani 1 1 d . . . . .
H9 H 0.591172 0.099696 0.396436 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4920(3) 0.1991(3) 0.32076(14) 0.0291(10) Uani 1 1 d . . . . .
C11 C 0.4331(4) 0.1078(3) 0.44962(14) 0.0318(10) Uani 1 1 d . . . . .
H11A H 0.402116 0.061328 0.462959 0.038 Uiso 1 1 calc R U . . .
H11B H 0.506145 0.114112 0.463239 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5244(3) 0.2683(3) 0.39080(14) 0.0301(10) Uani 1 1 d . . . . .
H12A H 0.541570 0.314888 0.373665 0.036 Uiso 1 1 calc R U . . .
H12B H 0.582694 0.261387 0.413828 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2727(4) 0.1794(3) 0.46805(15) 0.0372(11) Uani 1 1 d . . . . .
C14 C 0.4141(3) 0.2631(3) 0.45243(13) 0.0272(9) Uani 1 1 d . . . . .
H14 H 0.479571 0.273381 0.472095 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3658(3) 0.3538(3) 0.39627(14) 0.0283(10) Uani 1 1 d . . . . .
C16 C 0.3198(3) 0.3177(3) 0.46333(14) 0.0330(10) Uani 1 1 d . . . . .
H16 H 0.340831 0.351216 0.488916 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1375(4) 0.2796(3) 0.48492(16) 0.0469(13) Uani 1 1 d . . . . .
H17A H 0.110003 0.231790 0.498394 0.056 Uiso 1 1 calc R U . . .
H17B H 0.149475 0.322503 0.506394 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2285(3) 0.4395(3) 0.42374(16) 0.0340(11) Uani 1 1 d . . . . .
H18A H 0.253758 0.479464 0.404489 0.041 Uiso 1 1 calc R U . . .
H18B H 0.234351 0.464114 0.452017 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0199(4) 0.2564(3) 0.43179(16) 0.0385(12) Uani 1 1 d . . . . .
C20 C 0.0434(3) 0.3915(3) 0.43831(15) 0.0347(11) Uani 1 1 d . . . . .
H20 H 0.040991 0.428008 0.462973 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0641(3) 0.4482(3) 0.37110(15) 0.0303(10) Uani 1 1 d . . . . .
C22 C -0.0652(3) 0.3899(3) 0.40864(14) 0.0296(10) Uani 1 1 d . . . . .
H22 H -0.120544 0.420736 0.421061 0.035 Uiso 1 1 calc R U . . .
C23 C -0.1971(4) 0.2731(3) 0.38925(15) 0.0393(11) Uani 1 1 d . . . . .
H23A H -0.209639 0.221168 0.402934 0.047 Uiso 1 1 calc R U . . .
H23B H -0.249537 0.312218 0.396909 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1220(4) 0.4507(3) 0.33520(15) 0.0319(10) Uani 1 1 d . . . . .
H24A H -0.093188 0.494241 0.318940 0.038 Uiso 1 1 calc R U . . .
H24B H -0.182252 0.473329 0.347624 0.038 Uiso 1 1 calc R U . . .
C25 C -0.2251(4) 0.1859(3) 0.32534(16) 0.0376(11) Uani 1 1 d . . . . .
C26 C -0.2438(3) 0.3269(3) 0.31277(15) 0.0330(11) Uani 1 1 d . . . . .
H26 H -0.308520 0.354941 0.319364 0.040 Uiso 1 1 calc R U . . .
C27 C -0.2643(3) 0.2802(3) 0.26968(15) 0.0308(10) Uani 1 1 d . . . . .
H27 H -0.335625 0.292053 0.254696 0.037 Uiso 1 1 calc R U . . .
C28 C -0.1267(3) 0.3764(3) 0.26664(15) 0.0314(10) Uani 1 1 d . . . . .
C29 C -0.2775(3) 0.1263(3) 0.25318(16) 0.0340(11) Uani 1 1 d . . . . .
H29A H -0.302257 0.080968 0.269373 0.041 Uiso 1 1 calc R U . . .
H29B H -0.335616 0.141571 0.231369 0.041 Uiso 1 1 calc R U . . .
C30 C -0.1693(3) 0.2898(3) 0.20290(14) 0.0333(10) Uani 1 1 d . . . . .
H30A H -0.134109 0.334497 0.189869 0.040 Uiso 1 1 calc R U . . .
H30B H -0.240094 0.283465 0.187045 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1285(3) 0.0311(3) 0.24609(14) 0.0274(10) Uani 1 1 d . . . . .
C32 C -0.1573(3) 0.1335(3) 0.19385(14) 0.0290(10) Uani 1 1 d . . . . .
H32 H -0.216425 0.132313 0.170383 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0641(3) 0.0782(3) 0.18390(14) 0.0283(10) Uani 1 1 d . . . . .
H33 H -0.080789 0.050060 0.156319 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0055(4) 0.2143(3) 0.19110(15) 0.0342(11) Uani 1 1 d . . . . .
C35 C 0.0232(3) -0.0467(2) 0.22378(15) 0.0288(10) Uani 1 1 d . . . . .
H35A H 0.025216 -0.071406 0.195839 0.035 Uiso 1 1 calc R U . . .
H35B H -0.001722 -0.088257 0.242291 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1239(3) 0.1162(3) 0.16738(14) 0.0328(10) Uani 1 1 d . . . . .
H36A H 0.110691 0.075217 0.144946 0.039 Uiso 1 1 calc R U . . .
H36B H 0.150139 0.165428 0.154743 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3518(4) -0.2125(3) 0.46351(15) 0.0384(12) Uani 1 1 d . . . . .
C38 C 0.4167(4) -0.1526(3) 0.44769(16) 0.0472(13) Uani 1 1 d . . . . .
H38 H 0.397767 -0.097384 0.448645 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5068(4) -0.1743(3) 0.43101(16) 0.0469(13) Uani 1 1 d . . . . .
H39 H 0.548756 -0.134098 0.420328 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5370(4) -0.2583(3) 0.42987(14) 0.0355(11) Uani 1 1 d . . . . .
C41 C 0.6335(4) -0.2831(3) 0.41627(15) 0.0434(12) Uani 1 1 d . . . . .
H41 H 0.677902 -0.244273 0.405879 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6625(4) -0.3633(3) 0.41817(14) 0.0387(11) Uani 1 1 d . . . . .
H42 H 0.727501 -0.378766 0.409522 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5968(4) -0.4234(3) 0.43284(14) 0.0337(11) Uani 1 1 d . . . . .
C44 C 0.5014(4) -0.4028(3) 0.44529(14) 0.0369(11) Uani 1 1 d . . . . .
H44 H 0.457115 -0.443339 0.454245 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4689(4) -0.3189(3) 0.44465(14) 0.0335(11) Uani 1 1 d . . . . .
C46 C 0.3759(4) -0.2941(3) 0.46145(15) 0.0389(12) Uani 1 1 d . . . . .
H46 H 0.330826 -0.333235 0.471143 0.047 Uiso 1 1 calc R U . . .
N1 N 0.1309(3) -0.0224(2) 0.24117(11) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.2042(3) 0.0864(2) 0.19951(11) 0.0288(8) Uani 1 1 d . . . . .
N3 N 0.2833(3) -0.0287(2) 0.28408(11) 0.0269(8) Uani 1 1 d . . . . .
N4 N 0.3555(2) 0.0810(2) 0.24389(11) 0.0238(8) Uani 1 1 d . . . . .
N5 N 0.4033(3) 0.0134(2) 0.34603(11) 0.0280(8) Uani 1 1 d . . . . .
N6 N 0.4807(3) 0.1202(2) 0.30546(11) 0.0276(8) Uani 1 1 d . . . . .
N7 N 0.4348(3) 0.0898(2) 0.40478(11) 0.0297(8) Uani 1 1 d . . . . .
N8 N 0.5168(3) 0.1953(2) 0.36430(11) 0.0267(8) Uani 1 1 d . . . . .
N9 N 0.3740(3) 0.1805(2) 0.45732(12) 0.0341(9) Uani 1 1 d . . . . .
N10 N 0.4264(3) 0.2864(2) 0.40930(11) 0.0274(8) Uani 1 1 d . . . . .
N11 N 0.2392(3) 0.2582(2) 0.47061(13) 0.0376(9) Uani 1 1 d . . . . .
N12 N 0.2967(3) 0.3684(2) 0.42554(11) 0.0319(9) Uani 1 1 d . . . . .
N13 N 0.0588(3) 0.3072(2) 0.45112(13) 0.0394(10) Uani 1 1 d . . . . .
N14 N 0.1162(3) 0.4221(2) 0.40944(12) 0.0317(8) Uani 1 1 d . . . . .
N15 N -0.0899(3) 0.3026(2) 0.40566(12) 0.0350(9) Uani 1 1 d . . . . .
N16 N -0.0414(3) 0.4265(2) 0.36931(12) 0.0330(9) Uani 1 1 d . . . . .
N17 N -0.2122(3) 0.2618(2) 0.34337(12) 0.0339(9) Uani 1 1 d . . . . .
N18 N -0.1602(3) 0.3856(2) 0.30614(12) 0.0322(9) Uani 1 1 d . . . . .
N19 N -0.2538(3) 0.1955(2) 0.28182(12) 0.0327(9) Uani 1 1 d . . . . .
N20 N -0.1805(3) 0.3118(2) 0.24610(13) 0.0337(9) Uani 1 1 d . . . . .
N21 N -0.1886(3) 0.0980(2) 0.23221(12) 0.0315(8) Uani 1 1 d . . . . .
N22 N -0.1094(3) 0.2147(2) 0.19864(12) 0.0331(9) Uani 1 1 d . . . . .
N23 N -0.0526(3) 0.0206(2) 0.21950(11) 0.0292(8) Uani 1 1 d . . . . .
N24 N 0.0231(3) 0.1355(2) 0.18340(12) 0.0330(9) 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
Sr1 O2 2.542(3) . ?
Sr1 O1W 2.573(4) . ?
Sr1 O13 2.584(3) . ?
Sr1 O5W 2.598(4) . ?
Sr1 O2W 2.609(4) . ?
Sr1 O4W 2.613(5) . ?
Sr1 O1 2.694(3) . ?
Sr1 O3W 2.723(4) . ?
O1 C1 1.237(5) . ?
O2 C7 1.224(5) . ?
O3 C13 1.221(5) . ?
O4 C19 1.222(5) . ?
O5 C25 1.223(5) . ?
O6 C31 1.217(5) . ?
O7 C4 1.233(5) . ?
O8 C10 1.222(5) . ?
O9 C15 1.207(5) . ?
O10 C21 1.216(5) . ?
O11 C28 1.223(5) . ?
O12 C34 1.220(5) . ?
O13 S1 1.454(4) . ?
O14 S1 1.439(4) . ?
O15 S1 1.439(4) . ?
O16 S2 1.435(4) . ?
O17 S2 1.440(4) . ?
O18 S2 1.464(4) . ?
S1 C37 1.779(5) . ?
S2 C43 1.774(5) . ?
C1 N1 1.354(6) . ?
C1 N3 1.360(5) . ?
C2 N1 1.448(5) . ?
C2 N2 1.463(5) . ?
C2 C3 1.543(6) . ?
C2 H2 0.9800 . ?
C3 N3 1.441(5) . ?
C3 N4 1.447(5) . ?
C3 H3 0.9800 . ?
C4 N4 1.352(5) . ?
C4 N2 1.373(5) . ?
C5 N3 1.442(5) . ?
C5 N5 1.450(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N6 1.439(5) . ?
C6 N4 1.443(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N5 1.358(6) . ?
C7 N7 1.365(5) . ?
C8 N5 1.452(5) . ?
C8 N6 1.453(5) . ?
C8 C9 1.551(6) . ?
C8 H8 0.9800 . ?
C9 N8 1.442(5) . ?
C9 N7 1.453(5) . ?
C9 H9 0.9800 . ?
C10 N8 1.367(6) . ?
C10 N6 1.370(5) . ?
C11 N9 1.435(6) . ?
C11 N7 1.443(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.446(5) . ?
C12 N10 1.461(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N11 1.355(6) . ?
C13 N9 1.362(6) . ?
C14 N10 1.436(5) . ?
C14 N9 1.450(5) . ?
C14 C16 1.557(6) . ?
C14 H14 0.9800 . ?
C15 N12 1.367(5) . ?
C15 N10 1.367(5) . ?
C16 N11 1.442(6) . ?
C16 N12 1.445(5) . ?
C16 H16 0.9800 . ?
C17 N13 1.431(6) . ?
C17 N11 1.454(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N12 1.438(5) . ?
C18 N14 1.456(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N15 1.354(6) . ?
C19 N13 1.371(6) . ?
C20 N13 1.436(6) . ?
C20 N14 1.459(6) . ?
C20 C22 1.555(6) . ?
C20 H20 0.9800 . ?
C21 N14 1.365(6) . ?
C21 N16 1.371(6) . ?
C22 N16 1.439(5) . ?
C22 N15 1.452(5) . ?
C22 H22 0.9800 . ?
C23 N17 1.443(6) . ?
C23 N15 1.464(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N16 1.435(6) . ?
C24 N18 1.442(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N17 1.358(6) . ?
C25 N19 1.380(6) . ?
C26 N17 1.452(6) . ?
C26 N18 1.456(5) . ?
C26 C27 1.547(6) . ?
C26 H26 0.9800 . ?
C27 N19 1.430(5) . ?
C27 N20 1.459(6) . ?
C27 H27 0.9800 . ?
C28 N20 1.367(6) . ?
C28 N18 1.371(6) . ?
C29 N21 1.446(6) . ?
C29 N19 1.449(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N20 1.430(6) . ?
C30 N22 1.450(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N23 1.360(5) . ?
C31 N21 1.365(5) . ?
C32 N21 1.437(5) . ?
C32 N22 1.453(5) . ?
C32 C33 1.542(6) . ?
C32 H32 0.9800 . ?
C33 N24 1.442(5) . ?
C33 N23 1.454(5) . ?
C33 H33 0.9800 . ?
C34 N22 1.360(6) . ?
C34 N24 1.361(6) . ?
C35 N23 1.446(5) . ?
C35 N1 1.453(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N2 1.421(5) . ?
C36 N24 1.459(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C46 1.365(6) . ?
C37 C38 1.404(7) . ?
C38 C39 1.357(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.419(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(7) . ?
C40 C45 1.423(7) . ?
C41 C42 1.355(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(6) . ?
C44 C45 1.423(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(7) . ?
C46 H46 0.9300 . ?

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 O1W 82.74(14) . . ?
O2 Sr1 O13 75.69(11) . . ?
O1W Sr1 O13 132.89(15) . . ?
O2 Sr1 O5W 147.52(11) . . ?
O1W Sr1 O5W 79.38(16) . . ?
O13 Sr1 O5W 135.39(13) . . ?
O2 Sr1 O2W 88.39(12) . . ?
O1W Sr1 O2W 141.49(14) . . ?
O13 Sr1 O2W 79.70(11) . . ?
O5W Sr1 O2W 88.97(13) . . ?
O2 Sr1 O4W 106.75(15) . . ?
O1W Sr1 O4W 72.84(15) . . ?
O13 Sr1 O4W 74.14(14) . . ?
O5W Sr1 O4W 93.59(17) . . ?
O2W Sr1 O4W 145.06(13) . . ?
O2 Sr1 O1 80.85(9) . . ?
O1W Sr1 O1 74.26(13) . . ?
O13 Sr1 O1 139.79(10) . . ?
O5W Sr1 O1 68.32(11) . . ?
O2W Sr1 O1 67.33(11) . . ?
O4W Sr1 O1 144.85(12) . . ?
O2 Sr1 O3W 143.48(12) . . ?
O1W Sr1 O3W 128.33(16) . . ?
O13 Sr1 O3W 68.79(14) . . ?
O5W Sr1 O3W 66.64(13) . . ?
O2W Sr1 O3W 77.40(15) . . ?
O4W Sr1 O3W 71.81(17) . . ?
O1 Sr1 O3W 122.12(13) . . ?
C1 O1 Sr1 146.3(3) . . ?
C7 O2 Sr1 157.3(3) . . ?
S1 O13 Sr1 141.3(2) . . ?
O15 S1 O14 114.1(3) . . ?
O15 S1 O13 111.4(2) . . ?
O14 S1 O13 112.7(2) . . ?
O15 S1 C37 104.9(2) . . ?
O14 S1 C37 107.3(2) . . ?
O13 S1 C37 105.8(2) . . ?
O16 S2 O17 114.2(2) . . ?
O16 S2 O18 114.2(3) . . ?
O17 S2 O18 110.7(2) . . ?
O16 S2 C43 107.9(2) . . ?
O17 S2 C43 106.0(2) . . ?
O18 S2 C43 102.8(2) . . ?
O1 C1 N1 126.0(4) . . ?
O1 C1 N3 125.4(4) . . ?
N1 C1 N3 108.6(4) . . ?
N1 C2 N2 114.7(3) . . ?
N1 C2 C3 103.5(3) . . ?
N2 C2 C3 103.2(3) . . ?
N1 C2 H2 111.6 . . ?
N2 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
N3 C3 N4 114.5(3) . . ?
N3 C3 C2 102.9(3) . . ?
N4 C3 C2 103.5(3) . . ?
N3 C3 H3 111.7 . . ?
N4 C3 H3 111.7 . . ?
C2 C3 H3 111.7 . . ?
O7 C4 N4 127.1(4) . . ?
O7 C4 N2 124.0(4) . . ?
N4 C4 N2 108.9(4) . . ?
N3 C5 N5 112.8(3) . . ?
N3 C5 H5A 109.0 . . ?
N5 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
N5 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N6 C6 N4 114.4(3) . . ?
N6 C6 H6A 108.7 . . ?
N4 C6 H6A 108.7 . . ?
N6 C6 H6B 108.7 . . ?
N4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N5 125.3(4) . . ?
O2 C7 N7 125.4(4) . . ?
N5 C7 N7 109.2(4) . . ?
N5 C8 N6 113.6(3) . . ?
N5 C8 C9 103.3(3) . . ?
N6 C8 C9 103.2(3) . . ?
N5 C8 H8 112.0 . . ?
N6 C8 H8 112.0 . . ?
C9 C8 H8 112.0 . . ?
N8 C9 N7 115.2(3) . . ?
N8 C9 C8 103.3(3) . . ?
N7 C9 C8 103.3(3) . . ?
N8 C9 H9 111.5 . . ?
N7 C9 H9 111.5 . . ?
C8 C9 H9 111.5 . . ?
O8 C10 N8 125.8(4) . . ?
O8 C10 N6 126.1(4) . . ?
N8 C10 N6 108.1(4) . . ?
N9 C11 N7 113.9(3) . . ?
N9 C11 H11A 108.8 . . ?
N7 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
N7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N10 113.4(3) . . ?
N8 C12 H12A 108.9 . . ?
N10 C12 H12A 108.9 . . ?
N8 C12 H12B 108.9 . . ?
N10 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N11 126.1(4) . . ?
O3 C13 N9 125.7(4) . . ?
N11 C13 N9 108.1(4) . . ?
N10 C14 N9 115.2(3) . . ?
N10 C14 C16 103.6(3) . . ?
N9 C14 C16 102.6(3) . . ?
N10 C14 H14 111.6 . . ?
N9 C14 H14 111.6 . . ?
C16 C14 H14 111.6 . . ?
O9 C15 N12 126.0(4) . . ?
O9 C15 N10 125.5(4) . . ?
N12 C15 N10 108.5(4) . . ?
N11 C16 N12 116.2(4) . . ?
N11 C16 C14 103.0(3) . . ?
N12 C16 C14 102.9(3) . . ?
N11 C16 H16 111.4 . . ?
N12 C16 H16 111.4 . . ?
C14 C16 H16 111.4 . . ?
N13 C17 N11 113.6(4) . . ?
N13 C17 H17A 108.8 . . ?
N11 C17 H17A 108.8 . . ?
N13 C17 H17B 108.8 . . ?
N11 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N12 C18 N14 114.2(3) . . ?
N12 C18 H18A 108.7 . . ?
N14 C18 H18A 108.7 . . ?
N12 C18 H18B 108.7 . . ?
N14 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O4 C19 N15 126.0(5) . . ?
O4 C19 N13 125.7(5) . . ?
N15 C19 N13 108.3(4) . . ?
N13 C20 N14 115.3(4) . . ?
N13 C20 C22 103.2(3) . . ?
N14 C20 C22 102.0(3) . . ?
N13 C20 H20 111.9 . . ?
N14 C20 H20 111.9 . . ?
C22 C20 H20 111.9 . . ?
O10 C21 N14 126.0(4) . . ?
O10 C21 N16 125.8(4) . . ?
N14 C21 N16 108.1(4) . . ?
N16 C22 N15 114.5(4) . . ?
N16 C22 C20 104.2(3) . . ?
N15 C22 C20 102.8(3) . . ?
N16 C22 H22 111.6 . . ?
N15 C22 H22 111.6 . . ?
C20 C22 H22 111.6 . . ?
N17 C23 N15 113.1(4) . . ?
N17 C23 H23A 109.0 . . ?
N15 C23 H23A 109.0 . . ?
N17 C23 H23B 109.0 . . ?
N15 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N16 C24 N18 114.8(3) . . ?
N16 C24 H24A 108.6 . . ?
N18 C24 H24A 108.6 . . ?
N16 C24 H24B 108.6 . . ?
N18 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
O5 C25 N17 126.2(5) . . ?
O5 C25 N19 125.4(4) . . ?
N17 C25 N19 108.3(4) . . ?
N17 C26 N18 115.5(3) . . ?
N17 C26 C27 102.9(3) . . ?
N18 C26 C27 103.8(4) . . ?
N17 C26 H26 111.3 . . ?
N18 C26 H26 111.3 . . ?
C27 C26 H26 111.3 . . ?
N19 C27 N20 115.3(3) . . ?
N19 C27 C26 103.8(4) . . ?
N20 C27 C26 102.8(3) . . ?
N19 C27 H27 111.4 . . ?
N20 C27 H27 111.4 . . ?
C26 C27 H27 111.4 . . ?
O11 C28 N20 125.5(4) . . ?
O11 C28 N18 125.8(4) . . ?
N20 C28 N18 108.7(4) . . ?
N21 C29 N19 114.9(3) . . ?
N21 C29 H29A 108.5 . . ?
N19 C29 H29A 108.5 . . ?
N21 C29 H29B 108.5 . . ?
N19 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N20 C30 N22 114.5(4) . . ?
N20 C30 H30A 108.6 . . ?
N22 C30 H30A 108.6 . . ?
N20 C30 H30B 108.6 . . ?
N22 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
O6 C31 N23 126.6(4) . . ?
O6 C31 N21 125.3(4) . . ?
N23 C31 N21 108.0(4) . . ?
N21 C32 N22 115.7(4) . . ?
N21 C32 C33 103.6(3) . . ?
N22 C32 C33 103.5(3) . . ?
N21 C32 H32 111.2 . . ?
N22 C32 H32 111.2 . . ?
C33 C32 H32 111.2 . . ?
N24 C33 N23 115.0(3) . . ?
N24 C33 C32 103.2(3) . . ?
N23 C33 C32 102.9(3) . . ?
N24 C33 H33 111.7 . . ?
N23 C33 H33 111.7 . . ?
C32 C33 H33 111.7 . . ?
O12 C34 N22 125.9(4) . . ?
O12 C34 N24 125.5(4) . . ?
N22 C34 N24 108.6(4) . . ?
N23 C35 N1 113.8(3) . . ?
N23 C35 H35A 108.8 . . ?
N1 C35 H35A 108.8 . . ?
N23 C35 H35B 108.8 . . ?
N1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N2 C36 N24 113.6(4) . . ?
N2 C36 H36A 108.9 . . ?
N24 C36 H36A 108.9 . . ?
N2 C36 H36B 108.9 . . ?
N24 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C46 C37 C38 120.9(5) . . ?
C46 C37 S1 120.7(4) . . ?
C38 C37 S1 118.1(4) . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 122.1(5) . . ?
C41 C40 C45 118.9(4) . . ?
C39 C40 C45 118.9(4) . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 S2 121.2(4) . . ?
C42 C43 S2 118.1(3) . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 C40 119.4(4) . . ?
C44 C45 C40 119.0(4) . . ?
C37 C46 C45 119.9(5) . . ?
C37 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C1 N1 C2 112.1(3) . . ?
C1 N1 C35 123.3(4) . . ?
C2 N1 C35 121.9(3) . . ?
C4 N2 C36 124.8(4) . . ?
C4 N2 C2 111.4(3) . . ?
C36 N2 C2 123.1(3) . . ?
C1 N3 C3 112.7(3) . . ?
C1 N3 C5 124.1(4) . . ?
C3 N3 C5 121.9(3) . . ?
C4 N4 C6 122.3(3) . . ?
C4 N4 C3 112.6(3) . . ?
C6 N4 C3 122.3(3) . . ?
C7 N5 C5 122.2(3) . . ?
C7 N5 C8 112.2(3) . . ?
C5 N5 C8 124.9(3) . . ?
C10 N6 C6 122.0(4) . . ?
C10 N6 C8 112.4(3) . . ?
C6 N6 C8 125.3(3) . . ?
C7 N7 C11 121.8(4) . . ?
C7 N7 C9 112.0(4) . . ?
C11 N7 C9 124.6(3) . . ?
C10 N8 C9 113.0(3) . . ?
C10 N8 C12 122.1(3) . . ?
C9 N8 C12 124.6(3) . . ?
C13 N9 C11 123.7(4) . . ?
C13 N9 C14 113.0(4) . . ?
C11 N9 C14 123.3(4) . . ?
C15 N10 C14 111.8(3) . . ?
C15 N10 C12 120.7(3) . . ?
C14 N10 C12 121.4(3) . . ?
C13 N11 C16 113.2(4) . . ?
C13 N11 C17 122.5(4) . . ?
C16 N11 C17 123.8(4) . . ?
C15 N12 C18 122.9(4) . . ?
C15 N12 C16 112.1(3) . . ?
C18 N12 C16 123.2(4) . . ?
C19 N13 C17 122.3(4) . . ?
C19 N13 C20 112.7(4) . . ?
C17 N13 C20 124.4(4) . . ?
C21 N14 C18 123.5(4) . . ?
C21 N14 C20 112.7(3) . . ?
C18 N14 C20 122.5(4) . . ?
C19 N15 C22 112.6(4) . . ?
C19 N15 C23 122.2(4) . . ?
C22 N15 C23 121.6(4) . . ?
C21 N16 C24 123.4(4) . . ?
C21 N16 C22 112.3(4) . . ?
C24 N16 C22 123.5(4) . . ?
C25 N17 C23 121.8(4) . . ?
C25 N17 C26 112.2(4) . . ?
C23 N17 C26 124.1(4) . . ?
C28 N18 C24 122.6(4) . . ?
C28 N18 C26 111.8(4) . . ?
C24 N18 C26 125.4(4) . . ?
C25 N19 C27 112.2(4) . . ?
C25 N19 C29 122.4(4) . . ?
C27 N19 C29 125.2(4) . . ?
C28 N20 C30 122.6(4) . . ?
C28 N20 C27 112.2(4) . . ?
C30 N20 C27 124.1(4) . . ?
C31 N21 C32 112.8(4) . . ?
C31 N21 C29 122.6(4) . . ?
C32 N21 C29 124.5(3) . . ?
C34 N22 C30 123.0(4) . . ?
C34 N22 C32 111.9(4) . . ?
C30 N22 C32 124.1(3) . . ?
C31 N23 C35 123.1(4) . . ?
C31 N23 C33 112.6(3) . . ?
C35 N23 C33 124.0(4) . . ?
C34 N24 C33 112.7(3) . . ?
C34 N24 C36 121.7(4) . . ?
C33 N24 C36 124.4(4) . . ?

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 O13 S1 O15 178.5(3) . . . . ?
Sr1 O13 S1 O14 -51.9(4) . . . . ?
Sr1 O13 S1 C37 65.0(4) . . . . ?
Sr1 O1 C1 N1 -136.4(4) . . . . ?
Sr1 O1 C1 N3 45.3(7) . . . . ?
N1 C2 C3 N3 1.0(4) . . . . ?
N2 C2 C3 N3 120.9(3) . . . . ?
N1 C2 C3 N4 -118.5(3) . . . . ?
N2 C2 C3 N4 1.4(4) . . . . ?
Sr1 O2 C7 N5 -35.5(10) . . . . ?
Sr1 O2 C7 N7 147.7(6) . . . . ?
N5 C8 C9 N8 -120.7(3) . . . . ?
N6 C8 C9 N8 -2.1(4) . . . . ?
N5 C8 C9 N7 -0.4(4) . . . . ?
N6 C8 C9 N7 118.2(3) . . . . ?
N10 C14 C16 N11 117.5(3) . . . . ?
N9 C14 C16 N11 -2.7(4) . . . . ?
N10 C14 C16 N12 -3.7(4) . . . . ?
N9 C14 C16 N12 -123.9(3) . . . . ?
N13 C20 C22 N16 -125.3(4) . . . . ?
N14 C20 C22 N16 -5.4(4) . . . . ?
N13 C20 C22 N15 -5.5(4) . . . . ?
N14 C20 C22 N15 114.3(4) . . . . ?
N17 C26 C27 N19 6.2(4) . . . . ?
N18 C26 C27 N19 127.0(3) . . . . ?
N17 C26 C27 N20 -114.2(3) . . . . ?
N18 C26 C27 N20 6.6(4) . . . . ?
N21 C32 C33 N24 -122.3(3) . . . . ?
N22 C32 C33 N24 -1.2(4) . . . . ?
N21 C32 C33 N23 -2.3(4) . . . . ?
N22 C32 C33 N23 118.7(3) . . . . ?
O15 S1 C37 C46 94.4(4) . . . . ?
O14 S1 C37 C46 -27.3(5) . . . . ?
O13 S1 C37 C46 -147.8(4) . . . . ?
O15 S1 C37 C38 -80.0(4) . . . . ?
O14 S1 C37 C38 158.3(4) . . . . ?
O13 S1 C37 C38 37.8(4) . . . . ?
C46 C37 C38 C39 -1.8(7) . . . . ?
S1 C37 C38 C39 172.5(4) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C38 C39 C40 C41 -174.6(5) . . . . ?
C38 C39 C40 C45 2.8(7) . . . . ?
C39 C40 C41 C42 175.9(5) . . . . ?
C45 C40 C41 C42 -1.6(7) . . . . ?
C40 C41 C42 C43 1.2(7) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C41 C42 C43 S2 -175.5(4) . . . . ?
O16 S2 C43 C44 2.3(4) . . . . ?
O17 S2 C43 C44 125.1(4) . . . . ?
O18 S2 C43 C44 -118.7(4) . . . . ?
O16 S2 C43 C42 178.3(3) . . . . ?
O17 S2 C43 C42 -58.9(4) . . . . ?
O18 S2 C43 C42 57.3(4) . . . . ?
C42 C43 C44 C45 -1.9(6) . . . . ?
S2 C43 C44 C45 174.0(3) . . . . ?
C43 C44 C45 C46 -173.3(4) . . . . ?
C43 C44 C45 C40 1.4(6) . . . . ?
C41 C40 C45 C46 175.2(4) . . . . ?
C39 C40 C45 C46 -2.4(6) . . . . ?
C41 C40 C45 C44 0.3(6) . . . . ?
C39 C40 C45 C44 -177.3(4) . . . . ?
C38 C37 C46 C45 2.2(7) . . . . ?
S1 C37 C46 C45 -172.0(3) . . . . ?
C44 C45 C46 C37 174.7(4) . . . . ?
C40 C45 C46 C37 -0.1(7) . . . . ?
O1 C1 N1 C2 -174.9(4) . . . . ?
N3 C1 N1 C2 3.6(5) . . . . ?
O1 C1 N1 C35 -13.5(6) . . . . ?
N3 C1 N1 C35 165.0(3) . . . . ?
N2 C2 N1 C1 -114.5(4) . . . . ?
C3 C2 N1 C1 -2.8(4) . . . . ?
N2 C2 N1 C35 83.7(4) . . . . ?
C3 C2 N1 C35 -164.6(3) . . . . ?
N23 C35 N1 C1 107.9(4) . . . . ?
N23 C35 N1 C2 -92.4(5) . . . . ?
O7 C4 N2 C36 2.4(7) . . . . ?
N4 C4 N2 C36 -175.9(4) . . . . ?
O7 C4 N2 C2 173.6(4) . . . . ?
N4 C4 N2 C2 -4.8(5) . . . . ?
N24 C36 N2 C4 -108.0(5) . . . . ?
N24 C36 N2 C2 81.9(5) . . . . ?
N1 C2 N2 C4 113.8(4) . . . . ?
C3 C2 N2 C4 1.9(4) . . . . ?
N1 C2 N2 C36 -74.9(5) . . . . ?
C3 C2 N2 C36 173.2(4) . . . . ?
O1 C1 N3 C3 175.6(4) . . . . ?
N1 C1 N3 C3 -2.9(5) . . . . ?
O1 C1 N3 C5 8.7(6) . . . . ?
N1 C1 N3 C5 -169.8(4) . . . . ?
N4 C3 N3 C1 112.7(4) . . . . ?
C2 C3 N3 C1 1.0(4) . . . . ?
N4 C3 N3 C5 -80.0(5) . . . . ?
C2 C3 N3 C5 168.3(3) . . . . ?
N5 C5 N3 C1 -108.6(4) . . . . ?
N5 C5 N3 C3 85.6(5) . . . . ?
O7 C4 N4 C6 -10.9(7) . . . . ?
N2 C4 N4 C6 167.3(3) . . . . ?
O7 C4 N4 C3 -172.4(4) . . . . ?
N2 C4 N4 C3 5.8(5) . . . . ?
N6 C6 N4 C4 112.3(4) . . . . ?
N6 C6 N4 C3 -87.9(5) . . . . ?
N3 C3 N4 C4 -115.7(4) . . . . ?
C2 C3 N4 C4 -4.4(4) . . . . ?
N3 C3 N4 C6 82.8(5) . . . . ?
C2 C3 N4 C6 -165.9(3) . . . . ?
O2 C7 N5 C5 -7.5(6) . . . . ?
N7 C7 N5 C5 169.7(3) . . . . ?
O2 C7 N5 C8 -178.5(4) . . . . ?
N7 C7 N5 C8 -1.2(5) . . . . ?
N3 C5 N5 C7 100.5(5) . . . . ?
N3 C5 N5 C8 -89.7(5) . . . . ?
N6 C8 N5 C7 -110.1(4) . . . . ?
C9 C8 N5 C7 1.0(4) . . . . ?
N6 C8 N5 C5 79.2(5) . . . . ?
C9 C8 N5 C5 -169.7(3) . . . . ?
O8 C10 N6 C6 3.5(6) . . . . ?
N8 C10 N6 C6 -174.1(3) . . . . ?
O8 C10 N6 C8 177.3(4) . . . . ?
N8 C10 N6 C8 -0.3(5) . . . . ?
N4 C6 N6 C10 -103.8(4) . . . . ?
N4 C6 N6 C8 83.2(5) . . . . ?
N5 C8 N6 C10 112.7(4) . . . . ?
C9 C8 N6 C10 1.6(4) . . . . ?
N5 C8 N6 C6 -73.7(5) . . . . ?
C9 C8 N6 C6 175.2(3) . . . . ?
O2 C7 N7 C11 12.4(6) . . . . ?
N5 C7 N7 C11 -164.8(4) . . . . ?
O2 C7 N7 C9 178.2(4) . . . . ?
N5 C7 N7 C9 0.9(5) . . . . ?
N9 C11 N7 C7 -99.1(5) . . . . ?
N9 C11 N7 C9 97.0(5) . . . . ?
N8 C9 N7 C7 111.6(4) . . . . ?
C8 C9 N7 C7 -0.3(4) . . . . ?
N8 C9 N7 C11 -83.1(5) . . . . ?
C8 C9 N7 C11 165.0(4) . . . . ?
O8 C10 N8 C9 -178.9(4) . . . . ?
N6 C10 N8 C9 -1.2(5) . . . . ?
O8 C10 N8 C12 8.2(6) . . . . ?
N6 C10 N8 C12 -174.2(3) . . . . ?
N7 C9 N8 C10 -109.7(4) . . . . ?
C8 C9 N8 C10 2.2(4) . . . . ?
N7 C9 N8 C12 63.0(5) . . . . ?
C8 C9 N8 C12 174.9(3) . . . . ?
N10 C12 N8 C10 96.1(4) . . . . ?
N10 C12 N8 C9 -76.0(5) . . . . ?
O3 C13 N9 C11 6.6(7) . . . . ?
N11 C13 N9 C11 -176.7(4) . . . . ?
O3 C13 N9 C14 -176.3(5) . . . . ?
N11 C13 N9 C14 0.5(5) . . . . ?
N7 C11 N9 C13 101.1(5) . . . . ?
N7 C11 N9 C14 -75.8(5) . . . . ?
N10 C14 N9 C13 -110.3(4) . . . . ?
C16 C14 N9 C13 1.5(5) . . . . ?
N10 C14 N9 C11 66.9(5) . . . . ?
C16 C14 N9 C11 178.7(4) . . . . ?
O9 C15 N10 C14 168.3(4) . . . . ?
N12 C15 N10 C14 -11.5(4) . . . . ?
O9 C15 N10 C12 15.4(6) . . . . ?
N12 C15 N10 C12 -164.4(3) . . . . ?
N9 C14 N10 C15 120.5(4) . . . . ?
C16 C14 N10 C15 9.3(4) . . . . ?
N9 C14 N10 C12 -86.9(4) . . . . ?
C16 C14 N10 C12 161.9(3) . . . . ?
N8 C12 N10 C15 -111.4(4) . . . . ?
N8 C12 N10 C14 98.3(4) . . . . ?
O3 C13 N11 C16 174.2(5) . . . . ?
N9 C13 N11 C16 -2.5(5) . . . . ?
O3 C13 N11 C17 1.9(8) . . . . ?
N9 C13 N11 C17 -174.8(4) . . . . ?
N12 C16 N11 C13 114.9(4) . . . . ?
C14 C16 N11 C13 3.3(5) . . . . ?
N12 C16 N11 C17 -72.9(5) . . . . ?
C14 C16 N11 C17 175.5(4) . . . . ?
N13 C17 N11 C13 -107.2(5) . . . . ?
N13 C17 N11 C16 81.3(6) . . . . ?
O9 C15 N12 C18 -5.9(7) . . . . ?
N10 C15 N12 C18 173.9(4) . . . . ?
O9 C15 N12 C16 -170.9(4) . . . . ?
N10 C15 N12 C16 8.8(5) . . . . ?
N14 C18 N12 C15 106.2(5) . . . . ?
N14 C18 N12 C16 -90.4(5) . . . . ?
N11 C16 N12 C15 -114.7(4) . . . . ?
C14 C16 N12 C15 -2.9(5) . . . . ?
N11 C16 N12 C18 80.4(5) . . . . ?
C14 C16 N12 C18 -167.9(4) . . . . ?
O4 C19 N13 C17 -7.9(7) . . . . ?
N15 C19 N13 C17 171.6(4) . . . . ?
O4 C19 N13 C20 -179.3(4) . . . . ?
N15 C19 N13 C20 0.2(5) . . . . ?
N11 C17 N13 C19 99.0(5) . . . . ?
N11 C17 N13 C20 -90.6(6) . . . . ?
N14 C20 N13 C19 -106.8(4) . . . . ?
C22 C20 N13 C19 3.5(5) . . . . ?
N14 C20 N13 C17 82.0(6) . . . . ?
C22 C20 N13 C17 -167.7(4) . . . . ?
O10 C21 N14 C18 2.0(7) . . . . ?
N16 C21 N14 C18 -175.7(4) . . . . ?
O10 C21 N14 C20 169.1(4) . . . . ?
N16 C21 N14 C20 -8.5(5) . . . . ?
N12 C18 N14 C21 -111.3(5) . . . . ?
N12 C18 N14 C20 82.7(5) . . . . ?
N13 C20 N14 C21 119.6(4) . . . . ?
C22 C20 N14 C21 8.6(5) . . . . ?
N13 C20 N14 C18 -73.1(5) . . . . ?
C22 C20 N14 C18 175.9(4) . . . . ?
O4 C19 N15 C22 175.2(4) . . . . ?
N13 C19 N15 C22 -4.3(5) . . . . ?
O4 C19 N15 C23 16.4(7) . . . . ?
N13 C19 N15 C23 -163.2(4) . . . . ?
N16 C22 N15 C19 118.5(4) . . . . ?
C20 C22 N15 C19 6.2(5) . . . . ?
N16 C22 N15 C23 -82.5(5) . . . . ?
C20 C22 N15 C23 165.2(4) . . . . ?
N17 C23 N15 C19 -114.3(5) . . . . ?
N17 C23 N15 C22 88.8(5) . . . . ?
O10 C21 N16 C24 -3.5(7) . . . . ?
N14 C21 N16 C24 174.1(4) . . . . ?
O10 C21 N16 C22 -173.2(4) . . . . ?
N14 C21 N16 C22 4.5(5) . . . . ?
N18 C24 N16 C21 107.5(5) . . . . ?
N18 C24 N16 C22 -84.0(5) . . . . ?
N15 C22 N16 C21 -110.6(4) . . . . ?
C20 C22 N16 C21 0.9(5) . . . . ?
N15 C22 N16 C24 79.8(5) . . . . ?
C20 C22 N16 C24 -168.7(4) . . . . ?
O5 C25 N17 C23 -6.5(7) . . . . ?
N19 C25 N17 C23 171.0(4) . . . . ?
O5 C25 N17 C26 -171.1(5) . . . . ?
N19 C25 N17 C26 6.4(5) . . . . ?
N15 C23 N17 C25 112.1(5) . . . . ?
N15 C23 N17 C26 -85.2(5) . . . . ?
N18 C26 N17 C25 -120.3(4) . . . . ?
C27 C26 N17 C25 -7.9(5) . . . . ?
N18 C26 N17 C23 75.5(5) . . . . ?
C27 C26 N17 C23 -172.1(4) . . . . ?
O11 C28 N18 C24 1.2(7) . . . . ?
N20 C28 N18 C24 -177.3(3) . . . . ?
O11 C28 N18 C26 176.2(4) . . . . ?
N20 C28 N18 C26 -2.3(5) . . . . ?
N16 C24 N18 C28 -101.5(5) . . . . ?
N16 C24 N18 C26 84.2(5) . . . . ?
N17 C26 N18 C28 108.9(4) . . . . ?
C27 C26 N18 C28 -3.0(4) . . . . ?
N17 C26 N18 C24 -76.2(5) . . . . ?
C27 C26 N18 C24 171.9(4) . . . . ?
O5 C25 N19 C27 175.7(4) . . . . ?
N17 C25 N19 C27 -1.9(5) . . . . ?
O5 C25 N19 C29 -0.2(7) . . . . ?
N17 C25 N19 C29 -177.7(4) . . . . ?
N20 C27 N19 C25 108.7(4) . . . . ?
C26 C27 N19 C25 -3.0(5) . . . . ?
N20 C27 N19 C29 -75.6(5) . . . . ?
C26 C27 N19 C29 172.8(4) . . . . ?
N21 C29 N19 C25 -95.3(5) . . . . ?
N21 C29 N19 C27 89.4(5) . . . . ?
O11 C28 N20 C30 -3.1(6) . . . . ?
N18 C28 N20 C30 175.5(4) . . . . ?
O11 C28 N20 C27 -171.4(4) . . . . ?
N18 C28 N20 C27 7.1(5) . . . . ?
N22 C30 N20 C28 107.7(4) . . . . ?
N22 C30 N20 C27 -85.3(5) . . . . ?
N19 C27 N20 C28 -120.8(4) . . . . ?
C26 C27 N20 C28 -8.5(4) . . . . ?
N19 C27 N20 C30 71.0(5) . . . . ?
C26 C27 N20 C30 -176.7(4) . . . . ?
O6 C31 N21 C32 -173.2(4) . . . . ?
N23 C31 N21 C32 2.6(5) . . . . ?
O6 C31 N21 C29 3.7(7) . . . . ?
N23 C31 N21 C29 179.5(4) . . . . ?
N22 C32 N21 C31 -112.5(4) . . . . ?
C33 C32 N21 C31 0.0(4) . . . . ?
N22 C32 N21 C29 70.7(5) . . . . ?
C33 C32 N21 C29 -176.9(4) . . . . ?
N19 C29 N21 C31 99.9(5) . . . . ?
N19 C29 N21 C32 -83.5(5) . . . . ?
O12 C34 N22 C30 6.2(7) . . . . ?
N24 C34 N22 C30 -172.4(4) . . . . ?
O12 C34 N22 C32 175.5(4) . . . . ?
N24 C34 N22 C32 -3.1(5) . . . . ?
N20 C30 N22 C34 -101.7(5) . . . . ?
N20 C30 N22 C32 90.3(5) . . . . ?
N21 C32 N22 C34 115.2(4) . . . . ?
C33 C32 N22 C34 2.7(5) . . . . ?
N21 C32 N22 C30 -75.7(5) . . . . ?
C33 C32 N22 C30 171.8(4) . . . . ?
O6 C31 N23 C35 -2.0(6) . . . . ?
N21 C31 N23 C35 -177.7(4) . . . . ?
O6 C31 N23 C33 171.4(4) . . . . ?
N21 C31 N23 C33 -4.3(5) . . . . ?
N1 C35 N23 C31 -106.0(4) . . . . ?
N1 C35 N23 C33 81.3(5) . . . . ?
N24 C33 N23 C31 115.5(4) . . . . ?
C32 C33 N23 C31 4.1(4) . . . . ?
N24 C33 N23 C35 -71.1(5) . . . . ?
C32 C33 N23 C35 177.5(3) . . . . ?
O12 C34 N24 C33 -176.4(4) . . . . ?
N22 C34 N24 C33 2.2(5) . . . . ?
O12 C34 N24 C36 -8.8(7) . . . . ?
N22 C34 N24 C36 169.8(4) . . . . ?
N23 C33 N24 C34 -111.8(4) . . . . ?
C32 C33 N24 C34 -0.5(5) . . . . ?
N23 C33 N24 C36 81.0(5) . . . . ?
C32 C33 N24 C36 -167.7(4) . . . . ?
N2 C36 N24 C34 102.2(5) . . . . ?
N2 C36 N24 C33 -91.6(5) . . . . ?

_refine_diff_density_max         2.236
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.081

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.152 0.235 0.311 102 16 ' '
2 -0.006 0.650 0.391 125 35 ' '
3 0.006 0.349 0.609 124 35 ' '
4 -0.152 0.765 0.689 100 16 ' '
5 0.214 0.548 0.913 71 18 ' '
6 0.286 0.048 0.587 72 18 ' '
7 0.348 0.735 0.189 100 16 ' '
8 0.506 0.150 0.109 125 35 ' '
9 0.494 0.849 0.891 124 35 ' '
10 0.652 0.265 0.811 102 16 ' '
11 0.714 0.952 0.413 71 18 ' '
12 0.786 0.452 0.087 71 18 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

