# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_NEW
_database_code_depnum_ccdc_archive 'CCDC 1536834'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 Cu N3 O8 S3'
_chemical_formula_weight         830.39

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'
Cu Cu 0.3201 1.2651 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.213(12)
_cell_length_b                   19.359(14)
_cell_length_c                   12.323(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.991(12)
_cell_angle_gamma                90
_cell_volume                     3867(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    534
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      15.51

_exptl_crystal_description       block
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20901
_diffrn_reflns_av_unetI/netI     0.3059
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6803
_reflns_number_gt                1553
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=exp[4.0000(sinθ/λ)²)]/[σ²(Fo²)] 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         6803
_refine_ls_number_parameters     484
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.2434
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2835
_refine_ls_wR_factor_gt          0.1872
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      1.006
_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
Cu1 Cu 0.49550(9) 0.94447(8) -0.06318(13) 0.0864(5) Uani 1 1 d . . . . .
S1 S 0.32620(19) 1.06863(18) -0.3366(3) 0.0959(10) Uani 1 1 d . . . . .
S2 S -0.2439(2) 1.37725(19) -0.6102(3) 0.1018(11) Uani 1 1 d . . . . .
S3 S 0.1876(2) 0.9684(2) -1.1633(3) 0.1129(13) Uani 1 1 d . . . . .
O1 O 0.4280(5) 1.0010(5) -0.1623(7) 0.097(3) Uani 1 1 d . . . . .
O2 O 0.4330(6) 1.0932(5) -0.0513(8) 0.105(3) Uani 1 1 d . . . . .
O3 O -0.4052(5) 1.5244(5) -0.6376(8) 0.093(3) Uani 1 1 d . . . . .
O4 O -0.3990(5) 1.4316(5) -0.5274(8) 0.106(3) Uani 1 1 d . . . . .
O5 O 0.1746(8) 0.8910(6) -1.4563(11) 0.133(4) Uani 1 1 d . . . . .
O6 O 0.2623(8) 0.8760(7) -1.3195(12) 0.156(4) Uani 1 1 d . . . . .
O7 O 0.4752(7) 0.8493(5) -0.1478(9) 0.120(3) Uani 1 1 d . . . . .
O8 O 0.479(6) 0.550(2) 0.055(8) 0.48(6) Uiso 0.42(3) 1 d D . P A 1
C37 C 0.447(4) 0.606(3) 0.058(6) 1.3(5) Uiso 0.42(3) 1 d D . P A 1
H37A H 0.3916 0.6173 0.0450 1.500 Uiso 0.42(3) 1 calc R U P A 1
C39 C 0.5811(16) 0.636(3) 0.1782(18) 0.58(18) Uiso 0.42(3) 1 d D . P A 1
H39A H 0.6215 0.6715 0.1869 0.865 Uiso 0.42(3) 1 calc R U P A 1
H39B H 0.5526 0.6293 0.2452 0.865 Uiso 0.42(3) 1 calc R U P A 1
H39C H 0.6080 0.5933 0.1589 0.865 Uiso 0.42(3) 1 calc R U P A 1
O8' O 0.3818(11) 0.6739(10) 0.0689(18) 0.151(10) Uiso 0.58(3) 1 d D . P A 2
C37' C 0.4298(12) 0.6306(15) 0.100(3) 0.163(14) Uiso 0.58(3) 1 d D . P A 2
H37B H 0.4151 0.5879 0.1286 0.196 Uiso 0.58(3) 1 calc R U P A 2
C39' C 0.5912(15) 0.618(2) 0.144(5) 0.26(3) Uiso 0.58(3) 1 d D . P A 2
H39D H 0.6420 0.6404 0.1275 0.388 Uiso 0.58(3) 1 calc R U P A 2
H39E H 0.5836 0.6181 0.2213 0.388 Uiso 0.58(3) 1 calc R U P A 2
H39F H 0.5930 0.5708 0.1190 0.388 Uiso 0.58(3) 1 calc R U P A 2
N1 N 0.0757(6) 1.1770(5) -0.7529(9) 0.089(3) Uani 1 1 d . . . . .
N2 N 0.3764(12) 0.7633(11) -0.1695(15) 0.180(7) Uani 1 1 d D . . . .
N3 N 0.5185(10) 0.6560(12) 0.0875(18) 0.260(12) Uani 1 1 d D . . . .
C1 C 0.1248(7) 1.1663(7) -0.6568(11) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.1529(7) 1.2223(7) -0.5913(12) 0.088(4) Uani 1 1 d . . . . .
H2A H 0.1407 1.2672 -0.6127 0.106 Uiso 1 1 calc R U . . .
C3 C 0.1965(7) 1.2119(7) -0.4996(11) 0.085(3) Uani 1 1 d . . . . .
H3A H 0.2131 1.2496 -0.4580 0.102 Uiso 1 1 calc R U . . .
C4 C 0.2171(7) 1.1470(8) -0.4662(11) 0.083(3) Uani 1 1 d . . . . .
C5 C 0.1930(7) 1.0904(7) -0.5305(12) 0.086(3) Uani 1 1 d . . . . .
H5A H 0.2082 1.0459 -0.5098 0.103 Uiso 1 1 calc R U . . .
C6 C 0.1481(7) 1.1003(7) -0.6218(10) 0.087(3) Uani 1 1 d . . . . .
H6A H 0.1320 1.0621 -0.6629 0.104 Uiso 1 1 calc R U . . .
C7 C 0.2636(7) 1.1405(7) -0.3648(13) 0.096(4) Uani 1 1 d . . . . .
C8 C 0.2677(10) 1.1811(8) -0.2741(14) 0.116(5) Uani 1 1 d . . . . .
H8A H 0.2371 1.2217 -0.2703 0.140 Uiso 1 1 calc R U . . .
C9 C 0.3156(10) 1.1619(8) -0.1925(13) 0.116(5) Uani 1 1 d . . . . .
H9A H 0.3229 1.1876 -0.1293 0.139 Uiso 1 1 calc R U . . .
C10 C 0.3536(7) 1.0996(7) -0.2108(11) 0.092(4) Uani 1 1 d . . . . .
C11 C 0.4080(8) 1.0645(8) -0.1362(12) 0.087(3) Uani 1 1 d . . . . .
C12 C 0.0107(7) 1.2278(6) -0.7454(11) 0.082(3) Uani 1 1 d . . . . .
C13 C -0.0014(7) 1.2778(6) -0.8265(11) 0.095(4) Uani 1 1 d . . . . .
H13A H 0.0336 1.2798 -0.8854 0.114 Uiso 1 1 calc R U . . .
C14 C -0.0646(8) 1.3234(6) -0.8178(11) 0.089(4) Uani 1 1 d . . . . .
H14A H -0.0752 1.3542 -0.8743 0.106 Uiso 1 1 calc R U . . .
C15 C -0.1138(7) 1.3251(6) -0.7269(11) 0.074(3) Uani 1 1 d . . . . .
C16 C -0.1005(7) 1.2757(6) -0.6454(11) 0.084(3) Uani 1 1 d . . . . .
H16A H -0.1331 1.2760 -0.5840 0.100 Uiso 1 1 calc R U . . .
C17 C -0.0399(6) 1.2269(6) -0.6553(10) 0.080(3) Uani 1 1 d . . . . .
H17A H -0.0326 1.1934 -0.6020 0.097 Uiso 1 1 calc R U . . .
C18 C -0.1824(7) 1.3783(6) -0.7222(12) 0.087(4) Uani 1 1 d . . . . .
C19 C -0.2038(7) 1.4269(6) -0.7899(12) 0.090(4) Uani 1 1 d . . . . .
H19A H -0.1760 1.4360 -0.8538 0.109 Uiso 1 1 calc R U . . .
C20 C -0.2703(8) 1.4628(6) -0.7582(12) 0.093(4) Uani 1 1 d . . . . .
H20A H -0.2935 1.4979 -0.8002 0.112 Uiso 1 1 calc R U . . .
C21 C -0.3005(7) 1.4446(6) -0.6627(11) 0.083(3) Uani 1 1 d . . . . .
C22 C -0.3753(8) 1.4697(9) -0.6046(13) 0.093(4) Uani 1 1 d . . . . .
C23 C 0.0851(8) 1.1382(6) -0.8480(12) 0.084(3) Uani 1 1 d . . . . .
C24 C 0.1621(8) 1.1129(7) -0.8828(11) 0.094(4) Uani 1 1 d . . . . .
H24A H 0.2090 1.1216 -0.8406 0.113 Uiso 1 1 calc R U . . .
C25 C 0.1696(8) 1.0771(6) -0.9736(11) 0.088(4) Uani 1 1 d . . . . .
H25A H 0.2215 1.0609 -0.9922 0.106 Uiso 1 1 calc R U . . .
C26 C 0.1028(9) 1.0626(6) -1.0422(10) 0.084(3) Uani 1 1 d . . . . .
C27 C 0.0263(9) 1.0862(6) -1.0113(13) 0.098(4) Uani 1 1 d . . . . .
H27A H -0.0196 1.0776 -1.0556 0.118 Uiso 1 1 calc R U . . .
C28 C 0.0171(8) 1.1223(6) -0.9160(13) 0.099(4) Uani 1 1 d . . . . .
H28A H -0.0354 1.1364 -0.8960 0.119 Uiso 1 1 calc R U . . .
C29 C 0.1079(9) 1.0238(6) -1.1424(13) 0.104(4) Uani 1 1 d . . . . .
C30 C 0.0555(9) 1.0259(7) -1.2342(12) 0.098(4) Uani 1 1 d . . . . .
H30A H 0.0100 1.0550 -1.2402 0.118 Uiso 1 1 calc R U . . .
C31 C 0.0782(11) 0.9803(9) -1.3147(15) 0.125(5) Uani 1 1 d . . . . .
H31A H 0.0474 0.9724 -1.3778 0.150 Uiso 1 1 calc R U . . .
C32 C 0.1515(9) 0.9481(7) -1.2904(11) 0.097(4) Uani 1 1 d . . . . .
C33 C 0.1998(13) 0.9009(9) -1.3704(16) 0.117(6) Uani 1 1 d . . . . .
C34 C 0.4030(13) 0.8247(8) -0.1336(14) 0.129(6) Uani 1 1 d . . . . .
H34A H 0.3661 0.8517 -0.0952 0.155 Uiso 1 1 calc R U . . .
C38 C 0.5374(14) 0.7183(14) 0.014(3) 0.285(17) Uani 1 1 d D . . . .
H38A H 0.5834 0.7435 0.0439 0.428 Uiso 1 1 calc R U . . .
H38B H 0.5506 0.7021 -0.0573 0.428 Uiso 1 1 calc R U . . .
H38C H 0.4900 0.7479 0.0094 0.428 Uiso 1 1 calc R U . . .
C36 C 0.430(2) 0.7136(12) -0.227(3) 0.280(17) Uani 1 1 d . . . . .
H36A H 0.4739 0.7380 -0.2606 0.421 Uiso 1 1 calc R U . . .
H36B H 0.4519 0.6808 -0.1758 0.421 Uiso 1 1 calc R U . . .
H36C H 0.3976 0.6897 -0.2813 0.421 Uiso 1 1 calc R U . . .
C35 C 0.2851(13) 0.7537(19) -0.160(3) 0.131(11) Uiso 0.5 1 d D . P B 1
H35A H 0.2699 0.7088 -0.1870 0.196 Uiso 0.5 1 calc R U P B 1
H35B H 0.2700 0.7575 -0.0853 0.196 Uiso 0.5 1 calc R U P B 1
H35C H 0.2568 0.7885 -0.2018 0.196 Uiso 0.5 1 calc R U P B 1
C35' C 0.311(2) 0.720(2) -0.121(4) 0.20(2) Uiso 0.5 1 d D . P B 2
H35D H 0.3040 0.6781 -0.1631 0.294 Uiso 0.5 1 calc R U P B 2
H35E H 0.3263 0.7077 -0.0478 0.294 Uiso 0.5 1 calc R U P B 2
H35F H 0.2597 0.7446 -0.1209 0.294 Uiso 0.5 1 calc R U 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
Cu1 O1 1.959(9) . ?
Cu1 O4 1.954(9) 2_544 ?
Cu1 O2 1.951(10) 3_675 ?
Cu1 O3 1.962(8) 4_686 ?
Cu1 O7 2.140(10) . ?
Cu1 Cu1 2.657(3) 3_675 ?
S1 C10 1.714(14) . ?
S1 C7 1.754(13) . ?
S2 C18 1.717(13) . ?
S2 C21 1.715(13) . ?
S3 C29 1.704(15) . ?
S3 C32 1.709(14) . ?
O1 C11 1.314(15) . ?
O2 C11 1.247(15) . ?
O2 Cu1 1.951(10) 3_675 ?
O3 C22 1.230(16) . ?
O3 Cu1 1.962(8) 4_485 ?
O4 C22 1.269(15) . ?
O4 Cu1 1.954(9) 2_554 ?
O5 C33 1.144(17) . ?
O6 C33 1.28(2) . ?
O7 C34 1.278(18) . ?
O8 C37 1.21(2) . ?
C37 N3 1.547(14) . ?
C39 N3 1.549(9) . ?
O8' C37' 1.204(17) . ?
C37' N3 1.530(12) . ?
C39' N3 1.550(9) . ?
N1 C23 1.403(15) . ?
N1 C1 1.431(16) . ?
N1 C12 1.446(14) . ?
N2 C35' 1.494(10) . ?
N2 C34 1.34(2) . ?
N2 C36 1.48(3) . ?
N2 C35 1.499(10) . ?
N3 C38 1.542(7) . ?
C1 C2 1.422(17) . ?
C1 C6 1.398(16) . ?
C2 C3 1.337(16) . ?
C3 C4 1.361(16) . ?
C4 C5 1.404(17) . ?
C4 C7 1.454(18) . ?
C5 C6 1.344(17) . ?
C7 C8 1.366(19) . ?
C8 C9 1.314(19) . ?
C9 C10 1.375(17) . ?
C10 C11 1.434(17) . ?
C12 C13 1.402(16) . ?
C12 C17 1.393(15) . ?
C13 C14 1.358(15) . ?
C14 C15 1.387(15) . ?
C15 C16 1.401(16) . ?
C15 C18 1.517(16) . ?
C16 C17 1.369(14) . ?
C18 C19 1.301(16) . ?
C19 C20 1.346(15) . ?
C20 C21 1.330(16) . ?
C21 C22 1.500(17) . ?
C23 C24 1.415(16) . ?
C23 C28 1.408(18) . ?
C24 C25 1.322(16) . ?
C25 C26 1.391(17) . ?
C26 C27 1.380(17) . ?
C26 C29 1.450(17) . ?
C27 C28 1.378(18) . ?
C29 C30 1.403(18) . ?
C30 C31 1.383(19) . ?
C31 C32 1.371(19) . ?
C32 C33 1.56(2) . ?

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 Cu1 O4 89.1(4) . 2_544 ?
O1 Cu1 O2 167.8(4) . 3_675 ?
O4 Cu1 O2 90.6(4) 2_544 3_675 ?
O1 Cu1 O3 89.5(3) . 4_686 ?
O4 Cu1 O3 168.0(4) 2_544 4_686 ?
O2 Cu1 O3 88.3(4) 3_675 4_686 ?
O1 Cu1 O7 95.6(4) . . ?
O4 Cu1 O7 92.9(4) 2_544 . ?
O2 Cu1 O7 96.6(4) 3_675 . ?
O3 Cu1 O7 99.1(4) 4_686 . ?
O1 Cu1 Cu1 86.5(3) . 3_675 ?
O4 Cu1 Cu1 78.7(3) 2_544 3_675 ?
O2 Cu1 Cu1 81.5(3) 3_675 3_675 ?
O3 Cu1 Cu1 89.3(3) 4_686 3_675 ?
O7 Cu1 Cu1 171.4(3) . 3_675 ?
C10 S1 C7 92.4(7) . . ?
C18 S2 C21 90.1(6) . . ?
C29 S3 C32 92.0(8) . . ?
C11 O1 Cu1 120.5(9) . . ?
C11 O2 Cu1 128.4(9) . 3_675 ?
C22 O3 Cu1 115.6(8) . 4_485 ?
C22 O4 Cu1 127.6(9) . 2_554 ?
C34 O7 Cu1 112.8(10) . . ?
O8 C37 N3 104.1(19) . . ?
O8' C37' N3 110.2(14) . . ?
C23 N1 C1 123.1(10) . . ?
C23 N1 C12 120.5(11) . . ?
C1 N1 C12 116.2(11) . . ?
C35' N2 C34 127(3) . . ?
C35' N2 C36 104(3) . . ?
C34 N2 C36 123.2(19) . . ?
C34 N2 C35 114(2) . . ?
C36 N2 C35 123(2) . . ?
C37 N3 C38 120.2(10) . . ?
C37' N3 C38 120.6(8) . . ?
C37' N3 C39' 120.5(8) . . ?
C38 N3 C39' 118.8(9) . . ?
C37 N3 C39 119.5(8) . . ?
C38 N3 C39 119.3(9) . . ?
C2 C1 C6 116.1(12) . . ?
C2 C1 N1 121.9(12) . . ?
C6 C1 N1 122.1(13) . . ?
C3 C2 C1 121.7(12) . . ?
C2 C3 C4 121.1(13) . . ?
C3 C4 C5 119.0(12) . . ?
C3 C4 C7 117.4(14) . . ?
C5 C4 C7 123.6(13) . . ?
C6 C5 C4 120.2(12) . . ?
C5 C6 C1 121.8(12) . . ?
C8 C7 C4 132.1(14) . . ?
C8 C7 S1 106.0(12) . . ?
C4 C7 S1 121.9(12) . . ?
C9 C8 C7 118.9(15) . . ?
C8 C9 C10 112.6(14) . . ?
C9 C10 C11 125.7(14) . . ?
C9 C10 S1 110.2(10) . . ?
C11 C10 S1 124.1(11) . . ?
O2 C11 O1 123.0(13) . . ?
O2 C11 C10 121.0(14) . . ?
O1 C11 C10 116.0(14) . . ?
C13 C12 C17 120.0(10) . . ?
C13 C12 N1 121.1(11) . . ?
C17 C12 N1 118.9(11) . . ?
C12 C13 C14 119.3(11) . . ?
C15 C14 C13 121.7(11) . . ?
C14 C15 C16 118.6(10) . . ?
C14 C15 C18 118.7(11) . . ?
C16 C15 C18 122.7(11) . . ?
C17 C16 C15 120.6(11) . . ?
C16 C17 C12 119.7(11) . . ?
C19 C18 C15 130.8(12) . . ?
C19 C18 S2 111.8(9) . . ?
C15 C18 S2 117.3(10) . . ?
C18 C19 C20 113.1(13) . . ?
C21 C20 C19 115.4(13) . . ?
C20 C21 C22 130.5(13) . . ?
C20 C21 S2 109.4(9) . . ?
C22 C21 S2 119.9(11) . . ?
O4 C22 O3 128.7(13) . . ?
O4 C22 C21 115.3(14) . . ?
O3 C22 C21 116.0(13) . . ?
N1 C23 C24 123.3(13) . . ?
N1 C23 C28 121.2(12) . . ?
C24 C23 C28 115.5(12) . . ?
C25 C24 C23 122.1(13) . . ?
C24 C25 C26 122.5(13) . . ?
C27 C26 C25 117.4(12) . . ?
C27 C26 C29 118.1(14) . . ?
C25 C26 C29 124.5(13) . . ?
C26 C27 C28 120.9(13) . . ?
C27 C28 C23 121.5(12) . . ?
C30 C29 C26 129.0(14) . . ?
C30 C29 S3 110.3(11) . . ?
C26 C29 S3 120.7(12) . . ?
C31 C30 C29 113.2(13) . . ?
C30 C31 C32 112.1(16) . . ?
C31 C32 C33 124.7(16) . . ?
C31 C32 S3 112.1(12) . . ?
C33 C32 S3 123.1(13) . . ?
O5 C33 O6 131(2) . . ?
O5 C33 C32 120.5(19) . . ?
O6 C33 C32 108.2(16) . . ?
O7 C34 N2 125.2(18) . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.075

_shelxl_version_number           2014-3

