# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_f:\1\exp_60~1\struct\olex2_~1\exp_6069
_database_code_depnum_ccdc_archive 'CCDC 1047502'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H33 Ca2 N3 O12 S2'
_chemical_formula_weight         699.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pca21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   22.6505(6)
_cell_length_b                   11.2352(3)
_cell_length_c                   12.7961(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3256.39(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4743
_cell_measurement_theta_min      4.3730
_cell_measurement_theta_max      73.4220

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8063
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         73.50
_reflns_number_total             4179
_reflns_number_gt                4020
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0359P)²+5.6210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_number_reflns         4179
_refine_ls_number_parameters     397
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.43405(3) 0.62210(8) 0.07690(7) 0.01367(17) Uani 1 1 d . . .
Ca2 Ca 0.50857(3) 0.49376(7) 0.31274(7) 0.01066(16) Uani 1 1 d . . .
S2 S 0.50879(5) 1.03255(10) 0.22685(8) 0.0183(2) Uani 1 1 d . . .
S1 S 0.27489(4) 0.48743(12) 0.40768(9) 0.0202(3) Uani 1 1 d . . .
C4 C 0.2830(2) 0.4997(5) 0.2079(4) 0.0205(10) Uani 1 1 d . . .
H2 H 0.2985 0.5028 0.1389 0.025 Uiso 1 1 calc R . .
C3 C 0.22239(19) 0.5095(4) 0.2317(4) 0.0213(10) Uani 1 1 d . . .
H1 H 0.1925 0.5179 0.1801 0.026 Uiso 1 1 calc R . .
O9 O 0.48510(13) 0.4493(3) -0.0080(2) 0.0150(6) Uani 1 1 d . . .
O4 O 0.41051(12) 0.4961(3) 0.2170(2) 0.0175(7) Uani 1 1 d . . .
C7 C 0.49555(19) 0.7862(4) 0.2357(4) 0.0187(9) Uani 1 1 d . . .
C6 C 0.38205(18) 0.4735(4) 0.2995(3) 0.0153(9) Uani 1 1 d . . .
O7 O 0.50929(16) 1.2907(3) 0.2528(2) 0.0235(7) Uani 1 1 d . . .
O6 O 0.49504(14) 0.7899(3) 0.1369(2) 0.0187(7) Uani 1 1 d . . .
O5 O 0.48640(16) 0.6948(3) 0.2893(3) 0.0259(8) Uani 1 1 d . . .
O10 O 0.53030(13) 0.5232(3) 0.1296(2) 0.0148(6) Uani 1 1 d . . .
C5 C 0.31680(18) 0.4851(4) 0.2953(3) 0.0181(10) Uani 1 1 d . . .
O3 O 0.40658(12) 0.4433(3) 0.3832(2) 0.0187(7) Uani 1 1 d . . .
O8 O 0.52925(14) 1.2987(3) 0.4228(2) 0.0197(7) Uani 1 1 d . . .
O1 O 0.10931(13) 0.4948(3) 0.3266(3) 0.0258(8) Uani 1 1 d . . .
N3 N 0.40101(17) 0.2605(4) 0.5277(3) 0.0223(9) Uani 1 1 d . . .
H33 H 0.4396 0.2494 0.5479 0.027 Uiso 1 1 calc R . .
H32 H 0.3994 0.3285 0.4877 0.027 Uiso 1 1 calc R . .
O2 O 0.14891(13) 0.5485(3) 0.4803(2) 0.0223(7) Uani 1 1 d . . .
O11 O 0.36387(14) 0.7545(3) 0.1434(3) 0.0266(8) Uani 1 1 d . . .
C8 C 0.50683(19) 0.8993(4) 0.2930(4) 0.0176(9) Uani 1 1 d . . .
C2 C 0.21089(18) 0.5059(4) 0.3367(3) 0.0187(10) Uani 1 1 d . . .
C11 C 0.5209(2) 1.1096(4) 0.3413(3) 0.0190(9) Uani 1 1 d . . .
C14 C 0.2658(3) 0.7844(5) 0.0663(5) 0.0440(14) Uani 1 1 d U . .
H14 H 0.2574 0.8660 0.0438 0.066 Uiso 1 1 calc R . .
H15 H 0.2293 0.7467 0.0908 0.066 Uiso 1 1 calc R . .
H16 H 0.2818 0.7391 0.0073 0.066 Uiso 1 1 calc R . .
C20 C 0.6156(2) 0.7469(5) 0.5655(5) 0.0406(14) Uani 1 1 d . . .
H23 H 0.6055 0.7308 0.4924 0.061 Uiso 1 1 calc R . .
H25 H 0.5826 0.7880 0.5995 0.061 Uiso 1 1 calc R . .
H24 H 0.6233 0.6717 0.6017 0.061 Uiso 1 1 calc R . .
N1 N 0.2923(2) 0.8261(5) 0.2461(4) 0.0474(13) Uani 1 1 d U . .
C22 C 0.3817(2) 0.1570(6) 0.4635(5) 0.0394(14) Uani 1 1 d . . .
H31 H 0.4036 0.1562 0.3975 0.059 Uiso 1 1 calc R . .
H29 H 0.3393 0.1636 0.4490 0.059 Uiso 1 1 calc R . .
H30 H 0.3894 0.0831 0.5018 0.059 Uiso 1 1 calc R . .
N2 N 0.6686(2) 0.8225(5) 0.5699(5) 0.0447(12) Uani 1 1 d . . .
C1 C 0.15150(18) 0.5174(5) 0.3861(3) 0.0198(10) Uani 1 1 d . . .
C18 C 0.6989(3) 0.8596(6) 0.4888(6) 0.0438(16) Uani 1 1 d . . .
C16 C 0.3346(3) 0.8236(6) 0.3339(5) 0.0420(14) Uani 1 1 d U . .
H10 H 0.3257 0.7558 0.3794 0.063 Uiso 1 1 calc R . .
H8 H 0.3314 0.8977 0.3739 0.063 Uiso 1 1 calc R . .
H9 H 0.3748 0.8157 0.3065 0.063 Uiso 1 1 calc R . .
O12 O 0.74435(17) 0.9207(4) 0.4981(5) 0.0564(14) Uani 1 1 d . . .
C19 C 0.6888(4) 0.8570(8) 0.6764(6) 0.061(2) Uani 1 1 d . . .
H22 H 0.6576 0.9020 0.7117 0.092 Uiso 1 1 calc R . .
H20 H 0.7243 0.9064 0.6709 0.092 Uiso 1 1 calc R . .
H21 H 0.6979 0.7852 0.7168 0.092 Uiso 1 1 calc R . .
C10 C 0.5234(2) 1.0349(4) 0.4261(4) 0.0224(10) Uani 1 1 d . . .
H4 H 0.5301 1.0612 0.4957 0.027 Uiso 1 1 calc R . .
C12 C 0.5207(2) 1.2415(4) 0.3381(4) 0.0188(9) Uani 1 1 d . . .
C9 C 0.5148(2) 0.9145(4) 0.3985(4) 0.0230(10) Uani 1 1 d . . .
H3 H 0.5146 0.8510 0.4475 0.028 Uiso 1 1 calc R . .
C21 C 0.3638(2) 0.2765(5) 0.6218(4) 0.0331(13) Uani 1 1 d . . .
H28 H 0.3232 0.2943 0.6006 0.050 Uiso 1 1 calc R . .
H26 H 0.3793 0.3425 0.6638 0.050 Uiso 1 1 calc R . .
H27 H 0.3643 0.2033 0.6634 0.050 Uiso 1 1 calc R . .
C13 C 0.3126(3) 0.7866(6) 0.1581(5) 0.0409(14) Uani 1 1 d U . .
C17 C 0.6759(3) 0.8243(6) 0.3828(5) 0.0458(16) Uani 1 1 d . . .
H18 H 0.6718 0.7376 0.3796 0.069 Uiso 1 1 calc R . .
H17 H 0.7037 0.8508 0.3289 0.069 Uiso 1 1 calc R . .
H19 H 0.6374 0.8616 0.3711 0.069 Uiso 1 1 calc R . .
C15 C 0.2294(3) 0.8577(6) 0.2641(6) 0.0509(18) Uani 1 1 d . . .
H13 H 0.2074 0.7862 0.2842 0.076 Uiso 1 1 calc R . .
H12 H 0.2126 0.8907 0.1997 0.076 Uiso 1 1 calc R . .
H11 H 0.2268 0.9169 0.3201 0.076 Uiso 1 1 calc R . .
C23 C 0.52744(17) 0.4474(4) 0.0566(3) 0.0153(9) Uani 1 1 d . . .
C24 C 0.5742(2) 0.3529(4) 0.0465(4) 0.0232(10) Uani 1 1 d . . .
H5 H 0.6127 0.3864 0.0656 0.035 Uiso 1 1 calc R . .
H6 H 0.5755 0.3244 -0.0259 0.035 Uiso 1 1 calc R . .
H7 H 0.5648 0.2864 0.0931 0.035 Uiso 1 1 calc R . .


_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 O8 2.317(3) 2_674 ?
Ca1 O11 2.338(3) . ?
Ca1 O4 2.346(3) . ?
Ca1 O2 2.396(3) 3_554 ?
Ca1 O6 2.460(3) . ?
Ca1 O9 2.507(3) . ?
Ca1 O10 2.538(3) . ?
Ca1 C23 2.897(4) . ?
Ca1 O5 3.076(4) . ?
Ca1 C7 3.077(5) . ?
Ca1 Ca2 3.7464(12) . ?
Ca1 Ca2 3.8483(12) 2_664 ?
Ca2 O1 2.292(3) 4_565 ?
Ca2 O5 2.333(3) . ?
Ca2 O9 2.386(3) 2_665 ?
Ca2 O7 2.407(3) 1_545 ?
Ca2 O10 2.417(3) . ?
Ca2 O4 2.537(3) . ?
Ca2 O3 2.544(3) . ?
Ca2 O8 2.647(3) 1_545 ?
Ca2 C12 2.865(5) 1_545 ?
Ca2 C6 2.880(4) . ?
Ca2 Ca1 3.8483(12) 2_665 ?
S2 C8 1.720(4) . ?
S2 C11 1.723(4) . ?
S1 C2 1.723(4) . ?
S1 C5 1.723(4) . ?
C4 C5 1.365(6) . ?
C4 C3 1.411(6) . ?
C3 C2 1.369(7) . ?
O9 C23 1.266(5) . ?
O9 Ca2 2.386(3) 2_664 ?
O4 C6 1.263(5) . ?
C7 O5 1.252(5) . ?
C7 O6 1.266(6) . ?
C7 C8 1.489(6) . ?
C6 O3 1.253(5) . ?
C6 C5 1.485(6) . ?
O7 C12 1.251(6) . ?
O7 Ca2 2.407(3) 1_565 ?
O10 C23 1.266(5) . ?
O8 C12 1.275(5) . ?
O8 Ca1 2.317(3) 2_675 ?
O8 Ca2 2.647(3) 1_565 ?
O1 C1 1.248(5) . ?
O1 Ca2 2.292(3) 4_465 ?
N3 C21 1.481(6) . ?
N3 C22 1.490(7) . ?
O2 C1 1.256(6) . ?
O2 Ca1 2.396(3) 3 ?
O11 C13 1.231(7) . ?
C8 C9 1.373(6) . ?
C2 C1 1.492(6) . ?
C11 C10 1.374(7) . ?
C11 C12 1.483(6) . ?
C14 C13 1.582(9) . ?
C20 N2 1.472(7) . ?
N1 C13 1.295(8) . ?
N1 C16 1.477(8) . ?
N1 C15 1.485(8) . ?
N2 C18 1.312(8) . ?
N2 C19 1.489(9) . ?
C18 O12 1.244(8) . ?
C18 C17 1.505(9) . ?
C10 C9 1.411(7) . ?
C12 Ca2 2.865(5) 1_565 ?
C23 C24 1.505(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Ca1 O11 108.03(12) 2_674 . ?
O8 Ca1 O4 164.47(12) 2_674 . ?
O11 Ca1 O4 87.21(12) . . ?
O8 Ca1 O2 88.55(11) 2_674 3_554 ?
O11 Ca1 O2 82.78(12) . 3_554 ?
O4 Ca1 O2 90.45(11) . 3_554 ?
O8 Ca1 O6 76.68(11) 2_674 . ?
O11 Ca1 O6 77.31(11) . . ?
O4 Ca1 O6 110.60(11) . . ?
O2 Ca1 O6 149.95(12) 3_554 . ?
O8 Ca1 O9 76.31(11) 2_674 . ?
O11 Ca1 O9 164.62(11) . . ?
O4 Ca1 O9 88.19(11) . . ?
O2 Ca1 O9 82.60(11) 3_554 . ?
O6 Ca1 O9 118.01(11) . . ?
O8 Ca1 O10 94.93(11) 2_674 . ?
O11 Ca1 O10 139.98(11) . . ?
O4 Ca1 O10 74.21(10) . . ?
O2 Ca1 O10 131.28(11) 3_554 . ?
O6 Ca1 O10 76.72(10) . . ?
O9 Ca1 O10 51.68(9) . . ?
O8 Ca1 C23 85.51(12) 2_674 . ?
O11 Ca1 C23 163.79(12) . . ?
O4 Ca1 C23 79.96(11) . . ?
O2 Ca1 C23 107.01(12) 3_554 . ?
O6 Ca1 C23 97.89(11) . . ?
O9 Ca1 C23 25.81(11) . . ?
O10 Ca1 C23 25.87(11) . . ?
O8 Ca1 O5 120.77(10) 2_674 . ?
O11 Ca1 O5 76.78(11) . . ?
O4 Ca1 O5 64.70(10) . . ?
O2 Ca1 O5 148.19(10) 3_554 . ?
O6 Ca1 O5 45.92(9) . . ?
O9 Ca1 O5 114.24(10) . . ?
O10 Ca1 O5 63.27(10) . . ?
C23 Ca1 O5 88.73(11) . . ?
O8 Ca1 C7 99.76(12) 2_674 . ?
O11 Ca1 C7 71.69(12) . . ?
O4 Ca1 C7 87.70(12) . . ?
O2 Ca1 C7 154.46(12) 3_554 . ?
O6 Ca1 C7 23.17(11) . . ?
O9 Ca1 C7 122.77(11) . . ?
O10 Ca1 C7 72.42(11) . . ?
C23 Ca1 C7 97.74(12) . . ?
O5 Ca1 C7 23.48(10) . . ?
O8 Ca1 Ca2 132.18(8) 2_674 . ?
O11 Ca1 Ca2 104.94(9) . . ?
O4 Ca1 Ca2 41.80(7) . . ?
O2 Ca1 Ca2 129.50(9) 3_554 . ?
O6 Ca1 Ca2 77.92(7) . . ?
O9 Ca1 Ca2 80.97(7) . . ?
O10 Ca1 Ca2 39.69(7) . . ?
C23 Ca1 Ca2 58.85(8) . . ?
O5 Ca1 Ca2 38.44(6) . . ?
C7 Ca1 Ca2 59.65(9) . . ?
O8 Ca1 Ca2 42.38(8) 2_674 2_664 ?
O11 Ca1 Ca2 139.89(9) . 2_664 ?
O4 Ca1 Ca2 122.94(8) . 2_664 ?
O2 Ca1 Ca2 72.24(8) 3_554 2_664 ?
O6 Ca1 Ca2 110.09(8) . 2_664 ?
O9 Ca1 Ca2 37.05(7) . 2_664 ?
O10 Ca1 Ca2 78.18(7) . 2_664 ?
C23 Ca1 Ca2 56.31(8) . 2_664 ?
O5 Ca1 Ca2 137.37(7) . 2_664 ?
C7 Ca1 Ca2 129.04(9) . 2_664 ?
Ca2 Ca1 Ca2 115.16(2) . 2_664 ?
O1 Ca2 O5 99.79(13) 4_565 . ?
O1 Ca2 O9 81.41(11) 4_565 2_665 ?
O5 Ca2 O9 82.93(11) . 2_665 ?
O1 Ca2 O7 94.07(13) 4_565 1_545 ?
O5 Ca2 O7 151.40(12) . 1_545 ?
O9 Ca2 O7 124.08(11) 2_665 1_545 ?
O1 Ca2 O10 82.23(11) 4_565 . ?
O5 Ca2 O10 77.68(11) . . ?
O9 Ca2 O10 152.02(10) 2_665 . ?
O7 Ca2 O10 79.60(11) 1_545 . ?
O1 Ca2 O4 155.29(11) 4_565 . ?
O5 Ca2 O4 74.91(12) . . ?
O9 Ca2 O4 120.94(10) 2_665 . ?
O7 Ca2 O4 82.04(11) 1_545 . ?
O10 Ca2 O4 73.07(10) . . ?
O1 Ca2 O3 152.73(11) 4_565 . ?
O5 Ca2 O3 93.79(12) . . ?
O9 Ca2 O3 76.90(10) 2_665 . ?
O7 Ca2 O3 84.71(12) 1_545 . ?
O10 Ca2 O3 124.00(10) . . ?
O4 Ca2 O3 51.57(9) . . ?
O1 Ca2 O8 80.15(12) 4_565 1_545 ?
O5 Ca2 O8 155.23(11) . 1_545 ?
O9 Ca2 O8 72.53(10) 2_665 1_545 ?
O7 Ca2 O8 51.96(10) 1_545 1_545 ?
O10 Ca2 O8 126.39(10) . 1_545 ?
O4 Ca2 O8 114.86(10) . 1_545 ?
O3 Ca2 O8 77.73(10) . 1_545 ?
O1 Ca2 C12 87.18(13) 4_565 1_545 ?
O5 Ca2 C12 173.02(13) . 1_545 ?
O9 Ca2 C12 98.66(12) 2_665 1_545 ?
O7 Ca2 C12 25.60(12) 1_545 1_545 ?
O10 Ca2 C12 103.04(12) . 1_545 ?
O4 Ca2 C12 98.57(12) . 1_545 ?
O3 Ca2 C12 80.02(12) . 1_545 ?
O8 Ca2 C12 26.36(11) 1_545 1_545 ?
O1 Ca2 C6 178.29(14) 4_565 . ?
O5 Ca2 C6 81.65(13) . . ?
O9 Ca2 C6 97.90(12) 2_665 . ?
O7 Ca2 C6 85.02(13) 1_545 . ?
O10 Ca2 C6 99.01(11) . . ?
O4 Ca2 C6 25.99(11) . . ?
O3 Ca2 C6 25.78(11) . . ?
O8 Ca2 C6 98.16(11) 1_545 . ?
C12 Ca2 C6 91.39(13) 1_545 . ?
O1 Ca2 Ca1 119.30(9) 4_565 . ?
O5 Ca2 Ca1 55.03(9) . . ?
O9 Ca2 Ca1 134.30(8) 2_665 . ?
O7 Ca2 Ca1 96.38(8) 1_545 . ?
O10 Ca2 Ca1 42.11(7) . . ?
O4 Ca2 Ca1 38.05(7) . . ?
O3 Ca2 Ca1 87.84(7) . . ?
O8 Ca2 Ca1 145.80(7) 1_545 . ?
C12 Ca2 Ca1 121.01(10) 1_545 . ?
C6 Ca2 Ca1 62.28(9) . . ?
O1 Ca2 Ca1 67.33(9) 4_565 2_665 ?
O5 Ca2 Ca1 120.87(9) . 2_665 ?
O9 Ca2 Ca1 39.27(8) 2_665 2_665 ?
O7 Ca2 Ca1 87.54(8) 1_545 2_665 ?
O10 Ca2 Ca1 146.00(8) . 2_665 ?
O4 Ca2 Ca1 136.33(7) . 2_665 ?
O3 Ca2 Ca1 85.40(7) . 2_665 ?
O8 Ca2 Ca1 36.17(7) 1_545 2_665 ?
C12 Ca2 Ca1 62.19(9) 1_545 2_665 ?
C6 Ca2 Ca1 111.16(9) . 2_665 ?
Ca1 Ca2 Ca1 171.85(3) . 2_665 ?
C8 S2 C11 91.3(2) . . ?
C2 S1 C5 91.5(2) . . ?
C5 C4 C3 112.2(4) . . ?
C2 C3 C4 113.3(4) . . ?
C23 O9 Ca2 125.9(3) . 2_664 ?
C23 O9 Ca1 94.6(3) . . ?
Ca2 O9 Ca1 103.68(12) 2_664 . ?
C6 O4 Ca1 151.2(3) . . ?
C6 O4 Ca2 92.4(2) . . ?
Ca1 O4 Ca2 100.15(11) . . ?
O5 C7 O6 125.0(4) . . ?
O5 C7 C8 117.3(4) . . ?
O6 C7 C8 117.7(4) . . ?
O5 C7 Ca1 78.2(3) . . ?
O6 C7 Ca1 49.9(2) . . ?
C8 C7 Ca1 156.1(3) . . ?
O3 C6 O4 122.9(4) . . ?
O3 C6 C5 119.8(4) . . ?
O4 C6 C5 117.4(4) . . ?
O3 C6 Ca2 62.0(2) . . ?
O4 C6 Ca2 61.7(2) . . ?
C5 C6 Ca2 170.3(3) . . ?
C12 O7 Ca2 98.1(3) . 1_565 ?
C7 O6 Ca1 107.0(3) . . ?
C7 O5 Ca2 146.0(3) . . ?
C7 O5 Ca1 78.3(3) . . ?
Ca2 O5 Ca1 86.53(10) . . ?
C23 O10 Ca2 127.8(3) . . ?
C23 O10 Ca1 93.1(2) . . ?
Ca2 O10 Ca1 98.20(11) . . ?
C4 C5 C6 126.8(4) . . ?
C4 C5 S1 111.9(3) . . ?
C6 C5 S1 121.3(3) . . ?
C6 O3 Ca2 92.2(2) . . ?
C12 O8 Ca1 166.2(3) . 2_675 ?
C12 O8 Ca2 86.4(3) . 1_565 ?
Ca1 O8 Ca2 101.44(11) 2_675 1_565 ?
C1 O1 Ca2 143.0(3) . 4_465 ?
C21 N3 C22 112.0(4) . . ?
C1 O2 Ca1 128.9(3) . 3 ?
C13 O11 Ca1 152.1(4) . . ?
C9 C8 C7 127.8(4) . . ?
C9 C8 S2 111.9(4) . . ?
C7 C8 S2 120.4(3) . . ?
C3 C2 C1 125.8(4) . . ?
C3 C2 S1 111.1(3) . . ?
C1 C2 S1 123.1(3) . . ?
C10 C11 C12 129.3(4) . . ?
C10 C11 S2 111.8(3) . . ?
C12 C11 S2 118.6(3) . . ?
C13 N1 C16 115.1(5) . . ?
C13 N1 C15 123.8(6) . . ?
C16 N1 C15 120.6(5) . . ?
C18 N2 C20 125.4(6) . . ?
C18 N2 C19 118.7(5) . . ?
C20 N2 C19 115.9(6) . . ?
O1 C1 O2 127.3(4) . . ?
O1 C1 C2 114.5(4) . . ?
O2 C1 C2 118.2(4) . . ?
O12 C18 N2 122.2(7) . . ?
O12 C18 C17 121.2(6) . . ?
N2 C18 C17 116.6(6) . . ?
C11 C10 C9 112.4(4) . . ?
O7 C12 O8 123.5(4) . . ?
O7 C12 C11 117.7(4) . . ?
O8 C12 C11 118.7(4) . . ?
O7 C12 Ca2 56.3(2) . 1_565 ?
O8 C12 Ca2 67.2(2) . 1_565 ?
C11 C12 Ca2 172.7(3) . 1_565 ?
C8 C9 C10 112.6(4) . . ?
O11 C13 N1 124.6(6) . . ?
O11 C13 C14 120.9(5) . . ?
N1 C13 C14 114.5(5) . . ?
O9 C23 O10 120.6(4) . . ?
O9 C23 C24 119.3(4) . . ?
O10 C23 C24 120.1(4) . . ?
O9 C23 Ca1 59.6(2) . . ?
O10 C23 Ca1 61.0(2) . . ?
C24 C23 Ca1 177.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        73.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_f:\1\exp914~1\olex2_~1\exp_9148
_database_code_depnum_ccdc_archive 'CCDC 1047503'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H13 Ca N O6 S'
_chemical_formula_weight         315.35

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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   6.5562(2)
_cell_length_b                   10.6424(5)
_cell_length_c                   18.2951(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.070(3)
_cell_angle_gamma                90.00
_cell_volume                     1263.88(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2476
_cell_measurement_theta_min      3.6840
_cell_measurement_theta_max      29.0360

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5431
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2217
_reflns_number_gt                1834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.6534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2217
_refine_ls_number_parameters     178
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.24775(7) 0.59634(5) 0.52252(2) 0.00792(15) Uani 1 1 d . . .
S1 S 0.11555(8) 0.79901(7) 0.20973(3) 0.01185(18) Uani 1 1 d . . .
O3 O 0.0973(2) 0.89788(18) 0.05628(8) 0.0106(4) Uani 1 1 d . . .
O5 O 0.3130(2) 0.44303(16) 0.61654(8) 0.0127(4) Uani 1 1 d D . .
C10 C 0.1332(4) 0.92844(16) 0.66685(8) 0.0199(7) Uani 1 1 d R . .
H6 H 0.0538 0.8931 0.7035 0.030 Uiso 1 1 calc R . .
H7 H 0.1108 1.0194 0.6635 0.030 Uiso 1 1 calc R . .
H5 H 0.2800 0.9113 0.6818 0.030 Uiso 1 1 calc R . .
O4 O 0.4283(2) 0.94056(18) 0.06111(8) 0.0100(4) Uani 1 1 d . . .
O1 O 0.3202(2) 0.68166(18) 0.40910(8) 0.0129(4) Uani 1 1 d . . .
O6 O 0.1819(2) 0.79895(19) 0.56217(9) 0.0159(4) Uani 1 1 d . . .
O2 O -0.0006(2) 0.7115(2) 0.35000(9) 0.0178(5) Uani 1 1 d . . .
C6 C 0.2761(3) 0.9014(3) 0.09060(12) 0.0083(6) Uani 1 1 d . . .
C1 C 0.1909(4) 0.7168(3) 0.35471(13) 0.0114(6) Uani 1 1 d . . .
N1 N -0.1248(3) 0.8953(2) 0.55840(12) 0.0183(5) Uani 1 1 d . . .
C3 C 0.4729(3) 0.8142(3) 0.28634(13) 0.0118(6) Uani 1 1 d . . .
H2 H 0.5830 0.8082 0.3259 0.014 Uiso 1 1 calc R . .
C5 C 0.3131(3) 0.8615(3) 0.16868(13) 0.0100(6) Uani 1 1 d . . .
C2 C 0.2771(3) 0.7741(3) 0.29075(12) 0.0103(6) Uani 1 1 d . . .
C4 C 0.4939(3) 0.8657(3) 0.21642(12) 0.0110(6) Uani 1 1 d . . .
H1 H 0.6189 0.8993 0.2040 0.013 Uiso 1 1 calc R . .
C7 C -0.1949(4) 0.8515(3) 0.48320(13) 0.0182(6) Uani 1 1 d . . .
H11 H -0.0763 0.8228 0.4606 0.027 Uiso 1 1 calc R . .
H12 H -0.2635 0.9205 0.4540 0.027 Uiso 1 1 calc R . .
H13 H -0.2920 0.7818 0.4847 0.027 Uiso 1 1 calc R . .
C9 C 0.0631(4) 0.8686(3) 0.59197(14) 0.0169(6) Uani 1 1 d . . .
C8 C -0.2758(4) 0.9701(3) 0.59140(15) 0.0213(7) Uani 1 1 d . . .
H9 H -0.2967 1.0507 0.5655 0.032 Uiso 1 1 calc R . .
H8 H -0.2248 0.9851 0.6436 0.032 Uiso 1 1 calc R . .
H10 H -0.4068 0.9245 0.5871 0.032 Uiso 1 1 calc R . .
H3 H 0.423(2) 0.405(2) 0.6098(15) 0.026 Uiso 1 1 d D . .
H4 H 0.215(3) 0.398(2) 0.6269(15) 0.026 Uiso 1 1 d 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 O3 2.2889(15) 4_676 ?
Ca1 O6 2.335(2) . ?
Ca1 O4 2.3352(15) 4_576 ?
Ca1 O5 2.3659(16) . ?
Ca1 O1 2.3732(16) . ?
Ca1 O4 2.4343(18) 2_545 ?
Ca1 O3 2.8253(18) 2_545 ?
Ca1 C6 2.919(3) 2_545 ?
Ca1 Ca1 3.8322(10) 3_566 ?
Ca1 Ca1 4.0729(9) 3_666 ?
S1 C2 1.717(2) . ?
S1 C5 1.720(2) . ?
O3 C6 1.250(3) . ?
O3 Ca1 2.2889(15) 4_575 ?
O3 Ca1 2.8253(18) 2 ?
C10 C9 1.522(3) . ?
O4 C6 1.270(3) . ?
O4 Ca1 2.3352(15) 4_675 ?
O4 Ca1 2.4343(18) 2 ?
O1 C1 1.269(3) . ?
O6 C9 1.254(3) . ?
O2 C1 1.247(3) . ?
C6 C5 1.477(3) . ?
C6 Ca1 2.919(3) 2 ?
C1 C2 1.499(3) . ?
N1 C9 1.328(3) . ?
N1 C7 1.464(3) . ?
N1 C8 1.465(3) . ?
C3 C2 1.366(3) . ?
C3 C4 1.416(3) . ?
C5 C4 1.371(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ca1 O6 96.50(6) 4_676 . ?
O3 Ca1 O4 146.02(6) 4_676 4_576 ?
O6 Ca1 O4 81.29(6) . 4_576 ?
O3 Ca1 O5 75.54(6) 4_676 . ?
O6 Ca1 O5 115.69(6) . . ?
O4 Ca1 O5 75.08(6) 4_576 . ?
O3 Ca1 O1 84.84(6) 4_676 . ?
O6 Ca1 O1 89.24(7) . . ?
O4 Ca1 O1 128.80(6) 4_576 . ?
O5 Ca1 O1 149.50(6) . . ?
O3 Ca1 O4 123.81(6) 4_676 2_545 ?
O6 Ca1 O4 137.07(6) . 2_545 ?
O4 Ca1 O4 73.09(6) 4_576 2_545 ?
O5 Ca1 O4 90.50(6) . 2_545 ?
O1 Ca1 O4 81.17(6) . 2_545 ?
O3 Ca1 O3 74.91(6) 4_676 2_545 ?
O6 Ca1 O3 160.81(6) . 2_545 ?
O4 Ca1 O3 115.50(6) 4_576 2_545 ?
O5 Ca1 O3 79.29(5) . 2_545 ?
O1 Ca1 O3 73.11(6) . 2_545 ?
O4 Ca1 O3 48.93(5) 2_545 2_545 ?
O3 Ca1 C6 99.34(6) 4_676 2_545 ?
O6 Ca1 C6 152.00(7) . 2_545 ?
O4 Ca1 C6 97.69(6) 4_576 2_545 ?
O5 Ca1 C6 90.66(6) . 2_545 ?
O1 Ca1 C6 69.48(7) . 2_545 ?
O4 Ca1 C6 25.44(5) 2_545 2_545 ?
O3 Ca1 C6 25.07(5) 2_545 2_545 ?
O3 Ca1 Ca1 149.18(6) 4_676 3_566 ?
O6 Ca1 Ca1 111.89(4) . 3_566 ?
O4 Ca1 Ca1 37.43(4) 4_576 3_566 ?
O5 Ca1 Ca1 81.29(4) . 3_566 ?
O1 Ca1 Ca1 106.52(5) . 3_566 ?
O4 Ca1 Ca1 35.66(4) 2_545 3_566 ?
O3 Ca1 Ca1 81.08(4) 2_545 3_566 ?
C6 Ca1 Ca1 60.52(5) 2_545 3_566 ?
O3 Ca1 Ca1 42.05(5) 4_676 3_666 ?
O6 Ca1 Ca1 135.95(5) . 3_666 ?
O4 Ca1 Ca1 139.88(5) 4_576 3_666 ?
O5 Ca1 Ca1 74.38(4) . 3_666 ?
O1 Ca1 Ca1 75.40(4) . 3_666 ?
O4 Ca1 Ca1 81.77(4) 2_545 3_666 ?
O3 Ca1 Ca1 32.86(3) 2_545 3_666 ?
C6 Ca1 Ca1 57.51(5) 2_545 3_666 ?
Ca1 Ca1 Ca1 112.03(3) 3_566 3_666 ?
C2 S1 C5 91.47(11) . . ?
C6 O3 Ca1 165.31(15) . 4_575 ?
C6 O3 Ca1 81.65(15) . 2 ?
Ca1 O3 Ca1 105.09(6) 4_575 2 ?
C6 O4 Ca1 149.90(17) . 4_675 ?
C6 O4 Ca1 99.13(14) . 2 ?
Ca1 O4 Ca1 106.91(6) 4_675 2 ?
C1 O1 Ca1 127.18(14) . . ?
C9 O6 Ca1 146.53(17) . . ?
O3 C6 O4 122.3(2) . . ?
O3 C6 C5 119.5(2) . . ?
O4 C6 C5 118.2(2) . . ?
O3 C6 Ca1 73.27(14) . 2 ?
O4 C6 Ca1 55.43(12) . 2 ?
C5 C6 Ca1 151.05(18) . 2 ?
O2 C1 O1 126.6(2) . . ?
O2 C1 C2 116.8(2) . . ?
O1 C1 C2 116.6(2) . . ?
C9 N1 C7 121.0(2) . . ?
C9 N1 C8 124.2(2) . . ?
C7 N1 C8 114.8(2) . . ?
C2 C3 C4 112.7(2) . . ?
C4 C5 C6 128.1(2) . . ?
C4 C5 S1 111.80(18) . . ?
C6 C5 S1 120.11(17) . . ?
C3 C2 C1 129.3(2) . . ?
C3 C2 S1 111.82(18) . . ?
C1 C2 S1 118.84(17) . . ?
C5 C4 C3 112.2(2) . . ?
O6 C9 N1 121.2(2) . . ?
O6 C9 C10 120.8(2) . . ?
N1 C9 C10 118.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.072
