# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_CTC_2Py_linear
_database_code_depnum_ccdc_archive 'CCDC 1530352'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-07-07 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            'C45 H36 N2 O10 S3'
_chemical_formula_weight         860.94

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'

_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                   12.3804(5)
_cell_length_b                   25.0918(8)
_cell_length_c                   15.6377(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.287(2)
_cell_angle_gamma                90
_cell_volume                     4556.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9225
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Bruker 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71938
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         29.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12641
_reflns_number_gt                8896
_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_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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=1/[σ²(Fo²)+(0.1532P)²+0.6800P] 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         12641
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2274
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
C1 C 0.21493(18) 0.95239(7) 0.63638(13) 0.0375(4) Uani 1 1 d . . . . .
H1A H 0.2822 0.9753 0.6548 0.045 Uiso 1 1 calc R U . . .
H1B H 0.1676 0.9623 0.5748 0.045 Uiso 1 1 calc R U . . .
C2 C 0.25361(16) 0.89493(7) 0.63624(12) 0.0341(4) Uani 1 1 d . . . . .
C3 C 0.19426(16) 0.85706(7) 0.57157(12) 0.0343(4) Uani 1 1 d . . . . .
C4 C 0.08072(16) 0.86818(8) 0.49596(12) 0.0366(4) Uani 1 1 d . . . . .
H4A H 0.0770 0.8474 0.4427 0.044 Uiso 1 1 calc R U . . .
H4B H 0.0776 0.9056 0.4795 0.044 Uiso 1 1 calc R U . . .
C5 C -0.02355(16) 0.85480(7) 0.52280(11) 0.0337(4) Uani 1 1 d . . . . .
C6 C -0.08133(15) 0.89213(7) 0.55702(11) 0.0321(3) Uani 1 1 d . . . . .
C7 C -0.04873(17) 0.95038(7) 0.57282(12) 0.0370(4) Uani 1 1 d . . . . .
H7A H -0.1183 0.9716 0.5581 0.044 Uiso 1 1 calc R U . . .
H7B H -0.0088 0.9610 0.5320 0.044 Uiso 1 1 calc R U . . .
C8 C 0.02761(17) 0.96185(6) 0.67032(12) 0.0339(4) Uani 1 1 d . . . . .
C9 C 0.14739(17) 0.96200(7) 0.69922(12) 0.0343(4) Uani 1 1 d . . . . .
C10 C 0.35456(16) 0.87976(8) 0.70629(12) 0.0374(4) Uani 1 1 d . . . . .
H10 H 0.3955 0.9054 0.7480 0.045 Uiso 1 1 calc R U . . .
C11 C 0.39538(16) 0.82816(8) 0.71570(13) 0.0387(4) Uani 1 1 d . . . . .
C12 C 0.33916(18) 0.79047(8) 0.64846(14) 0.0428(4) Uani 1 1 d . . . . .
C13 C 0.24095(17) 0.80562(8) 0.57810(13) 0.0403(4) Uani 1 1 d . . . . .
H13 H 0.2043 0.7808 0.5333 0.048 Uiso 1 1 calc R U . . .
C14 C -0.06183(17) 0.80192(8) 0.51303(12) 0.0377(4) Uani 1 1 d . . . . .
H14 H -0.0249 0.7771 0.4885 0.045 Uiso 1 1 calc R U . . .
C15 C -0.15278(17) 0.78522(8) 0.53861(13) 0.0387(4) Uani 1 1 d . . . . .
C16 C -0.20861(16) 0.82232(8) 0.57502(12) 0.0372(4) Uani 1 1 d . . . . .
C17 C -0.17465(16) 0.87495(7) 0.58154(12) 0.0359(4) Uani 1 1 d . . . . .
H17 H -0.2148 0.8999 0.6029 0.043 Uiso 1 1 calc R U . . .
C18 C -0.02643(18) 0.97033(7) 0.73472(13) 0.0367(4) Uani 1 1 d . . . . .
H18 H -0.1064 0.9722 0.7151 0.044 Uiso 1 1 calc R U . . .
C19 C 0.03640(18) 0.97596(6) 0.82689(13) 0.0360(4) Uani 1 1 d . . . . .
C20 C 0.15643(18) 0.97611(7) 0.85547(13) 0.0369(4) Uani 1 1 d . . . . .
C21 C 0.21000(18) 0.97025(7) 0.79192(13) 0.0374(4) Uani 1 1 d . . . . .
H21 H 0.2899 0.9718 0.8112 0.045 Uiso 1 1 calc R U . . .
C22 C -0.34870(17) 0.83704(9) 0.64761(14) 0.0444(5) Uani 1 1 d . . . . .
H22A H -0.4170 0.8199 0.6517 0.053 Uiso 1 1 calc R U . . .
H22B H -0.3730 0.8695 0.6125 0.053 Uiso 1 1 calc R U . . .
C23 C -0.27083(15) 0.85144(7) 0.74181(12) 0.0351(4) Uani 1 1 d . . . . .
C24 C -0.22777(16) 0.81358(7) 0.81038(13) 0.0373(4) Uani 1 1 d . . . . .
C25 C -0.13203(17) 0.87860(7) 0.91669(13) 0.0379(4) Uani 1 1 d . . . . .
C26 C -0.16895(16) 0.91875(7) 0.85111(13) 0.0351(4) Uani 1 1 d . . . . .
C27 C -0.24146(16) 0.90445(7) 0.76478(12) 0.0351(4) Uani 1 1 d . . . . .
H27 H -0.2712 0.9308 0.7212 0.042 Uiso 1 1 calc R U . . .
C28 C -0.13105(18) 0.97585(7) 0.87334(14) 0.0405(4) Uani 1 1 d . . . . .
H28A H -0.1722 0.9982 0.8217 0.049 Uiso 1 1 calc R U . . .
H28B H -0.1515 0.9874 0.9249 0.049 Uiso 1 1 calc R U . . .
C29 C 0.33504(19) 0.97659(8) 0.98479(14) 0.0434(4) Uani 1 1 d . . . . .
H29A H 0.3630 0.9876 1.0482 0.052 Uiso 1 1 calc R U . . .
H29B H 0.3711 0.9992 0.9522 0.052 Uiso 1 1 calc R U . . .
C30 C 0.37080(17) 0.91972(8) 0.97887(12) 0.0378(4) Uani 1 1 d . . . . .
C31 C 0.33759(18) 0.87814(9) 1.02334(14) 0.0433(4) Uani 1 1 d . . . . .
C32 C 0.42993(18) 0.81526(8) 0.96244(14) 0.0434(4) Uani 1 1 d . . . . .
C33 C 0.46860(16) 0.85490(8) 0.91771(13) 0.0393(4) Uani 1 1 d . . . . .
C34 C 0.43894(16) 0.90720(8) 0.92831(13) 0.0388(4) Uani 1 1 d . . . . .
H34 H 0.4657 0.9345 0.9006 0.047 Uiso 1 1 calc R U . . .
C35 C 0.54418(18) 0.84330(10) 0.86204(15) 0.0480(5) Uani 1 1 d . . . . .
H35A H 0.5651 0.8767 0.8408 0.058 Uiso 1 1 calc R U . . .
H35B H 0.6145 0.8264 0.9010 0.058 Uiso 1 1 calc R U . . .
C36 C -0.2556(2) 0.75566(8) 0.79386(18) 0.0541(5) Uani 1 1 d . . . . .
H36A H -0.2233 0.7364 0.8500 0.081 Uiso 1 1 calc R U . . .
H36B H -0.2238 0.7424 0.7501 0.081 Uiso 1 1 calc R U . . .
H36C H -0.3377 0.7510 0.7708 0.081 Uiso 1 1 calc R U . . .
C37 C -0.0605(3) 0.88967(11) 1.01423(16) 0.0631(7) Uani 1 1 d . . . . .
H37A H -0.1054 0.9092 1.0427 0.095 Uiso 1 1 calc R U . . .
H37B H 0.0058 0.9103 1.0165 0.095 Uiso 1 1 calc R U . . .
H37C H -0.0360 0.8566 1.0459 0.095 Uiso 1 1 calc R U . . .
C38 C 0.2705(3) 0.88767(12) 1.0853(2) 0.0743(8) Uani 1 1 d . . . . .
H38A H 0.2696 0.8557 1.1188 0.111 Uiso 1 1 calc R U . . .
H38B H 0.1930 0.8975 1.0498 0.111 Uiso 1 1 calc R U . . .
H38C H 0.3060 0.9159 1.1271 0.111 Uiso 1 1 calc R U . . .
C39 C 0.4571(3) 0.75750(10) 0.9558(2) 0.0679(7) Uani 1 1 d . . . . .
H39A H 0.4156 0.7363 0.9850 0.102 Uiso 1 1 calc R U . . .
H39B H 0.5383 0.7518 0.9853 0.102 Uiso 1 1 calc R U . . .
H39C H 0.4350 0.7475 0.8928 0.102 Uiso 1 1 calc R U . . .
C40 C 0.1059(6) 0.7298(3) 0.7137(4) 0.151(2) Uani 1 1 d . . . . .
C41 C 0.0960(5) 0.82766(19) 0.7850(3) 0.1245(17) Uani 1 1 d . . . . .
C42 C 0.2891(10) 0.1319(4) 0.8639(5) 0.207(4) Uani 1 1 d . . . . .
C43 C 0.2307(11) 0.1084(2) 0.6935(5) 0.259(6) Uani 1 1 d . . . . .
C44 C 0.2529(10) 0.8950(3) 0.3452(6) 0.204(4) Uani 1 1 d . . . . .
C45 C 0.4240(6) 0.9193(4) 0.4921(6) 0.209(4) Uani 1 1 d . . . . .
O1 O 0.49072(13) 0.80952(7) 0.78473(10) 0.0492(4) Uani 1 1 d . . . . .
O2 O 0.38566(17) 0.74070(7) 0.65842(12) 0.0618(5) Uani 1 1 d . . . . .
H2 H 0.3631 0.7253 0.6092 0.093 Uiso 1 1 calc R U . . .
O3 O -0.18993(15) 0.73374(6) 0.53087(12) 0.0545(4) Uani 1 1 d . . . . .
H3 H -0.1781 0.7196 0.4877 0.082 Uiso 1 1 calc R U . . .
O4 O -0.29709(13) 0.80234(6) 0.59960(10) 0.0485(4) Uani 1 1 d . . . . .
O5 O -0.00959(13) 0.98299(6) 0.89453(10) 0.0437(3) Uani 1 1 d . . . . .
O6 O 0.21244(13) 0.98435(6) 0.94790(9) 0.0448(3) Uani 1 1 d . . . . .
O8 O 0.4113(4) 0.06612(18) 0.8097(3) 0.1501(14) Uani 1 1 d . . . . .
O7 O 0.0771(5) 0.74036(18) 0.8706(3) 0.1792(19) Uani 1 1 d . . . . .
O9 O 0.5442(3) 0.99183(13) 0.7785(2) 0.1287(11) Uani 1 1 d . . . . .
O10 O 0.3389(4) 0.98877(15) 0.3625(3) 0.1499(14) Uani 1 1 d . . . . .
N1 N -0.16226(14) 0.82721(6) 0.89535(11) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.36732(16) 0.82727(7) 1.01472(13) 0.0457(4) Uani 1 1 d . . . . .
S1 S 0.03903(13) 0.76435(7) 0.78106(11) 0.0864(6) Uani 0.581(3) 1 d . . P A 1
S2 S 0.29926(12) 0.94680(5) 0.41714(9) 0.0784(6) Uani 0.655(4) 1 d . . P B 1
S3 S 0.34793(17) 0.11867(6) 0.78341(11) 0.1043(7) Uani 0.744(5) 1 d . . P C 1
S4 S 0.1402(2) 0.76299(13) 0.82029(19) 0.1120(12) Uani 0.419(3) 1 d . . P A 2
S5 S 0.3924(13) 0.9363(4) 0.3945(10) 0.331(9) Uani 0.345(4) 1 d . . P B 2
S6 S 0.3140(17) 0.0885(6) 0.791(2) 0.56(3) Uani 0.256(5) 1 d . . P C 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
C1 C9 1.514(2) . ?
C1 C2 1.519(3) . ?
C2 C3 1.397(3) . ?
C2 C10 1.399(3) . ?
C3 C13 1.403(3) . ?
C3 C4 1.516(3) . ?
C4 C5 1.527(3) . ?
C5 C6 1.393(3) . ?
C5 C14 1.399(3) . ?
C6 C17 1.405(3) . ?
C6 C7 1.514(2) . ?
C7 C8 1.517(3) . ?
C8 C9 1.392(3) . ?
C8 C18 1.405(3) . ?
C9 C21 1.402(3) . ?
C10 C11 1.379(3) . ?
C11 O1 1.376(2) . ?
C11 C12 1.406(3) . ?
C12 O2 1.361(3) . ?
C12 C13 1.380(3) . ?
C14 C15 1.384(3) . ?
C15 O3 1.362(2) . ?
C15 C16 1.393(3) . ?
C16 O4 1.375(2) . ?
C16 C17 1.379(3) . ?
C18 C19 1.387(3) . ?
C19 O5 1.375(2) . ?
C19 C20 1.395(3) . ?
C20 C21 1.381(3) . ?
C20 O6 1.385(2) . ?
C22 O4 1.436(2) . ?
C22 C23 1.498(3) . ?
C23 C27 1.393(3) . ?
C23 C24 1.393(3) . ?
C24 N1 1.339(3) . ?
C24 C36 1.496(3) . ?
C25 N1 1.352(2) . ?
C25 C26 1.397(3) . ?
C25 C37 1.500(3) . ?
C26 C27 1.384(3) . ?
C26 C28 1.510(2) . ?
C28 O5 1.434(3) . ?
C29 O6 1.438(3) . ?
C29 C30 1.506(3) . ?
C30 C34 1.378(3) . ?
C30 C31 1.393(3) . ?
C31 N2 1.348(3) . ?
C31 C38 1.498(3) . ?
C32 N2 1.341(3) . ?
C32 C33 1.393(3) . ?
C32 C39 1.500(3) . ?
C33 C34 1.388(3) . ?
C33 C35 1.511(3) . ?
C35 O1 1.436(3) . ?
C40 S1 1.775(6) . ?
C40 S4 1.777(7) . ?
C41 S1 1.730(5) . ?
C41 S4 1.740(5) . ?
C42 S6 1.68(4) . ?
C42 S3 1.692(9) . ?
C43 S6 1.595(18) . ?
C43 S3 1.653(9) . ?
C44 S2 1.685(8) . ?
C44 S5 1.931(18) . ?
C45 S5 1.501(13) . ?
C45 S2 1.726(6) . ?
O8 S6 1.27(2) . ?
O8 S3 1.516(5) . ?
O7 S4 1.406(5) . ?
O7 S1 1.444(3) . ?
O10 S5 1.481(9) . ?
O10 S2 1.539(4) . ?

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
C9 C1 C2 113.41(14) . . ?
C3 C2 C10 118.99(17) . . ?
C3 C2 C1 124.04(17) . . ?
C10 C2 C1 116.97(16) . . ?
C2 C3 C13 118.24(17) . . ?
C2 C3 C4 123.51(17) . . ?
C13 C3 C4 118.24(16) . . ?
C3 C4 C5 112.88(14) . . ?
C6 C5 C14 118.68(17) . . ?
C6 C5 C4 123.59(16) . . ?
C14 C5 C4 117.72(16) . . ?
C5 C6 C17 118.60(16) . . ?
C5 C6 C7 124.66(16) . . ?
C17 C6 C7 116.72(16) . . ?
C6 C7 C8 112.66(14) . . ?
C9 C8 C18 119.03(17) . . ?
C9 C8 C7 123.29(16) . . ?
C18 C8 C7 117.62(17) . . ?
C8 C9 C21 118.73(16) . . ?
C8 C9 C1 123.69(17) . . ?
C21 C9 C1 117.57(17) . . ?
C11 C10 C2 122.26(17) . . ?
O1 C11 C10 125.85(18) . . ?
O1 C11 C12 115.19(17) . . ?
C10 C11 C12 118.92(18) . . ?
O2 C12 C13 124.36(19) . . ?
O2 C12 C11 116.84(19) . . ?
C13 C12 C11 118.80(18) . . ?
C12 C13 C3 122.54(18) . . ?
C15 C14 C5 122.28(17) . . ?
O3 C15 C14 123.00(17) . . ?
O3 C15 C16 118.02(17) . . ?
C14 C15 C16 118.97(17) . . ?
O4 C16 C17 125.48(17) . . ?
O4 C16 C15 115.27(17) . . ?
C17 C16 C15 119.23(17) . . ?
C16 C17 C6 122.15(17) . . ?
C19 C18 C8 121.68(18) . . ?
O5 C19 C18 125.41(18) . . ?
O5 C19 C20 115.60(17) . . ?
C18 C19 C20 118.96(17) . . ?
C21 C20 O6 125.13(19) . . ?
C21 C20 C19 119.55(18) . . ?
O6 C20 C19 115.28(16) . . ?
C20 C21 C9 121.91(19) . . ?
O4 C22 C23 114.14(17) . . ?
C27 C23 C24 117.17(17) . . ?
C27 C23 C22 120.35(18) . . ?
C24 C23 C22 122.44(17) . . ?
N1 C24 C23 121.89(16) . . ?
N1 C24 C36 116.34(18) . . ?
C23 C24 C36 121.74(19) . . ?
N1 C25 C26 120.97(17) . . ?
N1 C25 C37 116.28(18) . . ?
C26 C25 C37 122.72(18) . . ?
C27 C26 C25 117.74(16) . . ?
C27 C26 C28 121.00(17) . . ?
C25 C26 C28 121.25(17) . . ?
C26 C27 C23 121.47(17) . . ?
O5 C28 C26 112.88(15) . . ?
O6 C29 C30 113.30(16) . . ?
C34 C30 C31 117.47(18) . . ?
C34 C30 C29 120.18(18) . . ?
C31 C30 C29 122.36(18) . . ?
N2 C31 C30 121.42(18) . . ?
N2 C31 C38 116.6(2) . . ?
C30 C31 C38 122.0(2) . . ?
N2 C32 C33 121.16(19) . . ?
N2 C32 C39 116.8(2) . . ?
C33 C32 C39 122.1(2) . . ?
C34 C33 C32 117.64(18) . . ?
C34 C33 C35 119.56(19) . . ?
C32 C33 C35 122.76(19) . . ?
C30 C34 C33 121.61(18) . . ?
O1 C35 C33 113.70(17) . . ?
C11 O1 C35 118.64(16) . . ?
C16 O4 C22 117.85(15) . . ?
C19 O5 C28 119.12(15) . . ?
C20 O6 C29 118.40(15) . . ?
C24 N1 C25 120.61(16) . . ?
C32 N2 C31 120.61(18) . . ?
O7 S1 C41 110.8(3) . . ?
O7 S1 C40 108.0(3) . . ?
C41 S1 C40 101.6(3) . . ?
O10 S2 C44 104.9(3) . . ?
O10 S2 C45 105.5(3) . . ?
C44 S2 C45 99.4(6) . . ?
O8 S3 C43 108.3(3) . . ?
O8 S3 C42 106.5(4) . . ?
C43 S3 C42 100.7(6) . . ?
O7 S4 C41 112.2(3) . . ?
O7 S4 C40 109.7(4) . . ?
C41 S4 C40 101.1(3) . . ?
O10 S5 C45 121.6(10) . . ?
O10 S5 C44 96.3(9) . . ?
C45 S5 C44 97.8(7) . . ?
O8 S6 C43 127(3) . . ?
O8 S6 C42 120.9(15) . . ?
C43 S6 C42 103.6(13) . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_CTC-2Py
_database_code_depnum_ccdc_archive 'CCDC 1525712'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-07-07 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            'C42.60 H52.80 N2 O10.52 S1.80'
_chemical_formula_weight         818.89

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'

_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                   16.8196(7)
_cell_length_b                   14.4225(5)
_cell_length_c                   17.2295(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.568(3)
_cell_angle_gamma                90
_cell_volume                     4121.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6010
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.24

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1741
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.6683
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'Bruker, 2014'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22935
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.825
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.242
_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             8104
_reflns_number_gt                5583
_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 A'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.1307P)²+4.6425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8104
_refine_ls_number_parameters     588
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.2154
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.4116(2) 0.1383(2) 0.47022(19) 0.0362(8) Uani 1 1 d . . . . .
C2 C 0.4306(2) 0.0889(2) 0.54043(19) 0.0339(8) Uani 1 1 d . . . . .
C3 C 0.3682(2) 0.0432(2) 0.5829(2) 0.0379(8) Uani 1 1 d . . . . .
H3A H 0.3226 0.0233 0.5445 0.045 Uiso 1 1 calc R U . . .
H3B H 0.3918 -0.0113 0.6106 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3388(2) 0.1087(2) 0.64135(18) 0.0329(7) Uani 1 1 d . . . . .
C5 C 0.2676(2) 0.1589(2) 0.62503(19) 0.0338(8) Uani 1 1 d . . . . .
C6 C 0.2105(2) 0.1531(3) 0.54653(19) 0.0374(8) Uani 1 1 d . . . . .
H6A H 0.2195 0.0954 0.5204 0.045 Uiso 1 1 calc R U . . .
H6B H 0.1552 0.1534 0.5558 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2236(2) 0.2344(2) 0.49360(18) 0.0343(8) Uani 1 1 d . . . . .
C8 C 0.2789(2) 0.2342(2) 0.44146(18) 0.0333(8) Uani 1 1 d . . . . .
C9 C 0.3258(2) 0.1482(2) 0.42438(19) 0.0372(8) Uani 1 1 d . . . . .
H9A H 0.3288 0.1476 0.3686 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2952 0.0940 0.4351 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4748(2) 0.1774(2) 0.4373(2) 0.0382(8) Uani 1 1 d . . . . .
C11 C 0.5550(2) 0.1707(2) 0.4739(2) 0.0382(8) Uani 1 1 d . . . . .
C12 C 0.5736(2) 0.1213(2) 0.54480(19) 0.0363(8) Uani 1 1 d . . . . .
C13 C 0.5117(2) 0.0813(2) 0.5761(2) 0.0370(8) Uani 1 1 d . . . . .
C14 C 0.3892(2) 0.1227(2) 0.71346(18) 0.0332(7) Uani 1 1 d . . . . .
H14 H 0.4357 0.0870 0.7255 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3728(2) 0.1873(2) 0.76737(18) 0.0327(7) Uani 1 1 d . . . . .
C16 C 0.3003(2) 0.2377(2) 0.75112(18) 0.0339(8) Uani 1 1 d . . . . .
C17 C 0.2485(2) 0.2212(2) 0.68149(19) 0.0349(8) Uani 1 1 d . . . . .
H17 H 0.1995 0.2525 0.6718 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1786(2) 0.3140(3) 0.50085(19) 0.0355(8) Uani 1 1 d . . . . .
C19 C 0.1883(2) 0.3939(2) 0.45968(19) 0.0346(8) Uani 1 1 d . . . . .
C20 C 0.2450(2) 0.3955(2) 0.40864(19) 0.0366(8) Uani 1 1 d . . . . .
C21 C 0.2892(2) 0.3160(2) 0.4001(2) 0.0357(8) Uani 1 1 d . . . . .
C22 C 0.6750(2) 0.0895(3) 0.6581(2) 0.0436(9) Uani 1 1 d . . . . .
H22A H 0.7332 0.0844 0.6715 0.052 Uiso 1 1 calc R U . . .
H22B H 0.6522 0.0290 0.6655 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6453(2) 0.1578(3) 0.71309(19) 0.0371(8) Uani 1 1 d . . . . .
C24 C 0.5900(2) 0.1312(3) 0.7597(2) 0.0368(8) Uani 1 1 d . . . . .
C25 C 0.5588(2) 0.1929(2) 0.80825(18) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.5875(2) 0.2844(3) 0.80981(19) 0.0355(8) Uani 1 1 d . . . . .
C27 C 0.6720(2) 0.2504(3) 0.7192(2) 0.0383(8) Uani 1 1 d . . . . .
C28 C 0.2171(2) 0.3577(3) 0.7939(2) 0.0440(9) Uani 1 1 d . . . . .
H28A H 0.2110 0.3893 0.8423 0.053 Uiso 1 1 calc R U . . .
H28B H 0.1698 0.3192 0.7785 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2211(2) 0.4288(3) 0.7307(2) 0.0368(8) Uani 1 1 d . . . . .
C30 C 0.1617(2) 0.4314(3) 0.6641(2) 0.0384(8) Uani 1 1 d . . . . .
C31 C 0.1658(2) 0.4933(3) 0.6033(2) 0.0361(8) Uani 1 1 d . . . . .
C32 C 0.2294(2) 0.5561(3) 0.6131(2) 0.0402(8) Uani 1 1 d . . . . .
C33 C 0.2833(2) 0.4942(3) 0.7356(2) 0.0391(8) Uani 1 1 d . . . . .
C34 C 0.4976(2) 0.1614(3) 0.85717(19) 0.0379(8) Uani 1 1 d . . . . .
H34A H 0.4896 0.0951 0.8501 0.046 Uiso 1 1 calc R U . . .
H34B H 0.5190 0.1722 0.9122 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1052(2) 0.4892(3) 0.5292(2) 0.0412(9) Uani 1 1 d . . . . .
H35A H 0.0671 0.4398 0.5335 0.049 Uiso 1 1 calc R U . . .
H35B H 0.0755 0.5471 0.5228 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5590(2) 0.3580(3) 0.8598(2) 0.0435(9) Uani 1 1 d . . . . .
H36A H 0.6029 0.3988 0.8792 0.065 Uiso 1 1 calc R U . . .
H36B H 0.5393 0.3298 0.9033 0.065 Uiso 1 1 calc R U . . .
H36C H 0.5164 0.3929 0.8289 0.065 Uiso 1 1 calc R U . . .
C37 C 0.7352(3) 0.2856(3) 0.6747(3) 0.0546(11) Uani 1 1 d . . . . .
H37A H 0.7356 0.3522 0.6756 0.082 Uiso 1 1 calc R U . . .
H37B H 0.7234 0.2645 0.6212 0.082 Uiso 1 1 calc R U . . .
H37C H 0.7871 0.2628 0.6987 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2394(3) 0.6268(3) 0.5512(2) 0.0526(10) Uani 1 1 d . . . . .
H38A H 0.2635 0.6820 0.5760 0.079 Uiso 1 1 calc R U . . .
H38B H 0.1876 0.6416 0.5212 0.079 Uiso 1 1 calc R U . . .
H38C H 0.2736 0.6020 0.5168 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3521(2) 0.4980(3) 0.8039(2) 0.0477(10) Uani 1 1 d . . . . .
H39A H 0.3925 0.4536 0.7958 0.072 Uiso 1 1 calc R U . . .
H39B H 0.3325 0.4837 0.8517 0.072 Uiso 1 1 calc R U . . .
H39C H 0.3752 0.5590 0.8075 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4548(4) 0.6214(4) 0.4346(3) 0.0752(15) Uani 1 1 d . . . . .
H40A H 0.4373 0.6614 0.3905 0.113 Uiso 1 1 calc R U . . .
H40B H 0.4703 0.6581 0.4811 0.113 Uiso 1 1 calc R U . . .
H40C H 0.4116 0.5806 0.4420 0.113 Uiso 1 1 calc R U . . .
C41 C 0.5939(4) 0.6465(4) 0.3832(3) 0.0874(19) Uani 1 1 d . . . . .
H41A H 0.6428 0.6222 0.3694 0.131 Uiso 1 1 calc R U . . .
H41B H 0.6068 0.6917 0.4243 0.131 Uiso 1 1 calc R U . . .
H41C H 0.5625 0.6752 0.3379 0.131 Uiso 1 1 calc R U . . .
C42 C 0.1207(5) 0.8409(4) 0.4979(4) 0.091(3) Uani 0.8 1 d . . P . .
H42A H 0.1156 0.8343 0.5523 0.137 Uiso 0.8 1 calc R U P . .
H42B H 0.1364 0.9033 0.4882 0.137 Uiso 0.8 1 calc R U P . .
H42C H 0.1609 0.7986 0.4856 0.137 Uiso 0.8 1 calc R U P . .
C43 C 0.0536(4) 0.8441(5) 0.3458(3) 0.0631(16) Uani 0.8 1 d . . P . .
H43A H 0.0863 0.7957 0.3293 0.095 Uiso 0.8 1 calc R U P . .
H43B H 0.0827 0.9016 0.3489 0.095 Uiso 0.8 1 calc R U P . .
H43C H 0.0048 0.8499 0.3084 0.095 Uiso 0.8 1 calc R U P . .
N1 N 0.64337(18) 0.3111(2) 0.76644(17) 0.0374(7) Uani 1 1 d . . . . .
N2 N 0.28619(18) 0.5567(2) 0.67799(17) 0.0389(7) Uani 1 1 d . . . . .
O1 O 0.65407(15) 0.11569(18) 0.57616(14) 0.0426(6) Uani 1 1 d . . . . .
O2 O 0.42038(14) 0.20690(17) 0.83843(13) 0.0367(6) Uani 1 1 d . . . . .
O3 O 0.28729(16) 0.29911(18) 0.80879(13) 0.0410(6) Uani 1 1 d . . . . .
O4 O 0.14233(15) 0.47335(18) 0.46047(14) 0.0412(6) Uani 1 1 d . . . . .
O5 O 0.25049(18) 0.47615(18) 0.36844(16) 0.0462(7) Uani 1 1 d . . . . .
O6 O 0.61769(17) 0.2074(2) 0.44314(17) 0.0480(7) Uani 1 1 d . . . . .
O7 O 0.50638(19) 0.4971(2) 0.3453(2) 0.0675(9) Uani 1 1 d . . . . .
O8 O 0.0136(3) 0.7148(3) 0.4405(2) 0.0750(13) Uani 0.8 1 d . . P . .
O10 O 0.35099(18) 0.4941(2) 0.26439(17) 0.0459(11) Uani 0.957(11) 1 d D U . . .
O11 O 0.42063(18) 0.67080(19) 0.67553(16) 0.0460(7) Uani 1 1 d D U . . .
S1 S 0.53792(7) 0.55540(8) 0.41653(7) 0.0562(3) Uani 1 1 d . . . . .
S2 S 0.02976(10) 0.81656(12) 0.43977(9) 0.0631(4) Uani 0.8 1 d . . P . .
O12 O 0.5747(4) 0.9086(4) 0.8278(4) 0.103(3) Uani 0.764(15) 1 d D U . . .
H18 H 0.1416(19) 0.313(2) 0.5330(18) 0.017(8) Uiso 1 1 d . . . . .
H24 H 0.577(2) 0.078(3) 0.759(2) 0.031(10) Uiso 1 1 d . . . . .
H21 H 0.332(2) 0.319(2) 0.359(2) 0.036(9) Uiso 1 1 d . . . . .
H13 H 0.523(2) 0.048(3) 0.624(2) 0.033(9) Uiso 1 1 d . . . . .
H10 H 0.461(2) 0.216(3) 0.388(2) 0.038(10) Uiso 1 1 d . . . . .
H30 H 0.117(3) 0.378(4) 0.657(3) 0.085(16) Uiso 1 1 d . . . . .
H5 H 0.288(3) 0.467(3) 0.340(3) 0.053(13) Uiso 1 1 d . . . . .
H10A H 0.399(3) 0.487(4) 0.308(3) 0.12(2) Uiso 1 1 d D . . . .
H6 H 0.596(3) 0.243(3) 0.406(3) 0.051(13) Uiso 1 1 d . . . . .
H11A H 0.372(3) 0.645(3) 0.684(3) 0.070(15) Uiso 1 1 d . . . . .
H11B H 0.452(3) 0.620(3) 0.659(3) 0.095(19) Uiso 1 1 d D . . . .
H10B H 0.344(5) 0.5632(17) 0.260(5) 0.18(4) Uiso 1 1 d D . . . .
H12B H 0.586(4) 0.914(4) 0.7738(18) 0.097 Uiso 1 1 d D U . . .
H12A H 0.593(3) 0.862(2) 0.868(2) 0.057(13) 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
C1 C2 1.394(5) . ?
C1 C10 1.404(5) . ?
C1 C9 1.532(5) . ?
C2 C13 1.404(5) . ?
C2 C3 1.526(5) . ?
C3 C4 1.521(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.388(5) . ?
C4 C14 1.398(4) . ?
C5 C17 1.401(5) . ?
C5 C6 1.526(4) . ?
C6 C7 1.524(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C18 1.391(5) . ?
C7 C8 1.396(5) . ?
C8 C21 1.403(5) . ?
C8 C9 1.525(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.394(5) . ?
C10 H10 1.02(4) . ?
C11 O6 1.363(5) . ?
C11 C12 1.404(5) . ?
C12 O1 1.374(4) . ?
C12 C13 1.376(5) . ?
C13 H13 0.95(4) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 O2 1.376(4) . ?
C15 C16 1.407(5) . ?
C16 O3 1.376(4) . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(5) . ?
C18 H18 0.90(3) . ?
C19 O4 1.383(4) . ?
C19 C20 1.402(5) . ?
C20 O5 1.365(4) . ?
C20 C21 1.387(5) . ?
C21 H21 1.08(4) . ?
C22 O1 1.446(4) . ?
C22 C23 1.509(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.381(5) . ?
C23 C27 1.407(5) . ?
C24 C25 1.383(5) . ?
C24 H24 0.80(4) . ?
C25 C26 1.403(5) . ?
C25 C34 1.506(5) . ?
C26 N1 1.350(5) . ?
C26 C36 1.496(5) . ?
C27 N1 1.339(5) . ?
C27 C37 1.498(6) . ?
C28 O3 1.440(4) . ?
C28 C29 1.506(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.390(5) . ?
C29 C33 1.401(5) . ?
C30 C31 1.387(5) . ?
C30 H30 1.07(6) . ?
C31 C32 1.391(5) . ?
C31 C35 1.497(5) . ?
C32 N2 1.344(5) . ?
C32 C38 1.505(5) . ?
C33 N2 1.348(5) . ?
C33 C39 1.507(5) . ?
C34 O2 1.443(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O4 1.445(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 S1 1.761(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 S1 1.768(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 S2 1.720(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 S2 1.777(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O5 H5 0.86(5) . ?
O6 H6 0.86(5) . ?
O7 S1 1.509(3) . ?
O8 S2 1.492(5) . ?
O10 H10A 1.01(2) . ?
O10 H10B 1.00(2) . ?
O11 H11A 0.93(5) . ?
O11 H11B 0.98(2) . ?
O12 H12B 0.98(2) . ?
O12 H12A 0.982(14) . ?

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
C2 C1 C10 118.4(3) . . ?
C2 C1 C9 123.7(3) . . ?
C10 C1 C9 117.8(3) . . ?
C1 C2 C13 119.1(3) . . ?
C1 C2 C3 124.1(3) . . ?
C13 C2 C3 116.9(3) . . ?
C4 C3 C2 112.0(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C14 118.7(3) . . ?
C5 C4 C3 123.7(3) . . ?
C14 C4 C3 117.5(3) . . ?
C4 C5 C17 119.0(3) . . ?
C4 C5 C6 123.1(3) . . ?
C17 C5 C6 117.9(3) . . ?
C7 C6 C5 110.8(3) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C18 C7 C8 119.3(3) . . ?
C18 C7 C6 116.5(3) . . ?
C8 C7 C6 124.2(3) . . ?
C7 C8 C21 118.4(3) . . ?
C7 C8 C9 123.2(3) . . ?
C21 C8 C9 118.3(3) . . ?
C8 C9 C1 116.7(3) . . ?
C8 C9 H9A 108.1 . . ?
C1 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C1 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C1 122.0(3) . . ?
C11 C10 H10 119(2) . . ?
C1 C10 H10 118(2) . . ?
O6 C11 C10 123.4(3) . . ?
O6 C11 C12 117.4(3) . . ?
C10 C11 C12 119.2(3) . . ?
O1 C12 C13 125.5(3) . . ?
O1 C12 C11 115.7(3) . . ?
C13 C12 C11 118.7(3) . . ?
C12 C13 C2 122.6(3) . . ?
C12 C13 H13 120(2) . . ?
C2 C13 H13 117(2) . . ?
C15 C14 C4 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C4 C14 H14 118.7 . . ?
C14 C15 O2 126.0(3) . . ?
C14 C15 C16 118.7(3) . . ?
O2 C15 C16 115.3(3) . . ?
O3 C16 C17 125.8(3) . . ?
O3 C16 C15 115.2(3) . . ?
C17 C16 C15 119.0(3) . . ?
C16 C17 C5 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C5 C17 H17 119.0 . . ?
C19 C18 C7 122.1(3) . . ?
C19 C18 H18 118(2) . . ?
C7 C18 H18 119(2) . . ?
C18 C19 O4 125.1(3) . . ?
C18 C19 C20 119.1(3) . . ?
O4 C19 C20 115.7(3) . . ?
O5 C20 C21 124.7(3) . . ?
O5 C20 C19 116.2(3) . . ?
C21 C20 C19 119.1(3) . . ?
C20 C21 C8 121.9(3) . . ?
C20 C21 H21 118(2) . . ?
C8 C21 H21 121(2) . . ?
O1 C22 C23 113.0(3) . . ?
O1 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
O1 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C27 117.3(3) . . ?
C24 C23 C22 120.6(3) . . ?
C27 C23 C22 122.1(3) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 H24 118(3) . . ?
C25 C24 H24 120(3) . . ?
C24 C25 C26 116.9(3) . . ?
C24 C25 C34 120.5(3) . . ?
C26 C25 C34 122.6(3) . . ?
N1 C26 C25 121.8(3) . . ?
N1 C26 C36 115.8(3) . . ?
C25 C26 C36 122.5(3) . . ?
N1 C27 C23 121.5(3) . . ?
N1 C27 C37 116.6(3) . . ?
C23 C27 C37 121.9(3) . . ?
O3 C28 C29 113.2(3) . . ?
O3 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
O3 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C33 117.3(3) . . ?
C30 C29 C28 120.2(3) . . ?
C33 C29 C28 122.5(3) . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H30 120(3) . . ?
C29 C30 H30 118(3) . . ?
C30 C31 C32 117.5(3) . . ?
C30 C31 C35 120.5(3) . . ?
C32 C31 C35 122.0(3) . . ?
N2 C32 C31 122.1(3) . . ?
N2 C32 C38 116.0(3) . . ?
C31 C32 C38 122.0(3) . . ?
N2 C33 C29 121.5(3) . . ?
N2 C33 C39 115.7(3) . . ?
C29 C33 C39 122.7(3) . . ?
O2 C34 C25 114.3(3) . . ?
O2 C34 H34A 108.7 . . ?
C25 C34 H34A 108.7 . . ?
O2 C34 H34B 108.7 . . ?
C25 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
O4 C35 C31 112.3(3) . . ?
O4 C35 H35A 109.1 . . ?
C31 C35 H35A 109.1 . . ?
O4 C35 H35B 109.1 . . ?
C31 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S2 C43 H43A 109.5 . . ?
S2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 N1 C26 120.3(3) . . ?
C32 N2 C33 120.1(3) . . ?
C12 O1 C22 117.6(3) . . ?
C15 O2 C34 118.3(3) . . ?
C16 O3 C28 118.3(3) . . ?
C19 O4 C35 117.2(3) . . ?
C20 O5 H5 106(3) . . ?
C11 O6 H6 105(3) . . ?
H10A O10 H10B 103(4) . . ?
H11A O11 H11B 106(5) . . ?
O7 S1 C40 105.2(2) . . ?
O7 S1 C41 106.5(2) . . ?
C40 S1 C41 97.9(3) . . ?
O8 S2 C42 109.9(3) . . ?
O8 S2 C43 107.2(3) . . ?
C42 S2 C43 99.8(3) . . ?
H12B O12 H12A 129(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22A O10 0.97 2.59 3.431(5) 144.9 4_666
C37 H37A O5 0.96 2.61 3.532(5) 160.7 3_666
C37 H37B O1 0.96 2.50 3.159(5) 125.5 .
C38 H38A O6 0.96 2.62 3.380(5) 136.2 3_666
C43 H43C O11 0.96 2.50 3.387(6) 153.5 4_575
O5 H5 O10 0.86(5) 1.86(5) 2.673(4) 157(4) .
O10 H10A O7 1.01(2) 1.83(4) 2.750(4) 151(6) .
O10 H10A S1 1.01(2) 2.92(3) 3.847(3) 154(5) .
O6 H6 O11 0.86(5) 1.86(5) 2.692(4) 164(4) 3_666
O11 H11A N2 0.93(5) 1.92(5) 2.803(4) 158(4) .
O11 H11B O7 0.98(2) 1.83(3) 2.765(4) 159(5) 3_666
O11 H11B S1 0.98(2) 2.85(3) 3.743(3) 152(4) 3_666
O10 H10B N1 1.00(2) 1.89(4) 2.863(4) 162(8) 3_666
O12 H12A O8 0.982(14) 2.26(4) 2.941(8) 125(3) 4_676
C22 H22A O10 0.97 2.59 3.431(5) 144.9 4_666
C37 H37A O5 0.96 2.61 3.532(5) 160.7 3_666
C37 H37B O1 0.96 2.50 3.159(5) 125.5 .
C38 H38A O6 0.96 2.62 3.380(5) 136.2 3_666
C43 H43C O11 0.96 2.50 3.387(6) 153.5 4_575
O5 H5 O10 0.86(5) 1.86(5) 2.673(4) 157(4) .
O10 H10A O7 1.01(2) 1.83(4) 2.750(4) 151(6) .
O10 H10A S1 1.01(2) 2.92(3) 3.847(3) 154(5) .
O6 H6 O11 0.86(5) 1.86(5) 2.692(4) 164(4) 3_666
O11 H11A N2 0.93(5) 1.92(5) 2.803(4) 158(4) .
O11 H11B O7 0.98(2) 1.83(3) 2.765(4) 159(5) 3_666
O11 H11B S1 0.98(2) 2.85(3) 3.743(3) 152(4) 3_666
O10 H10B N1 1.00(2) 1.89(4) 2.863(4) 162(8) 3_666
O12 H12A O8 0.982(14) 2.26(4) 2.941(8) 125(3) 4_676
O12 H12A S2 0.982(14) 3.12(3) 3.914(7) 139(3) 4_676

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_CTC_3Py
_database_code_depnum_ccdc_archive 'CCDC 1525713'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-07-07 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            'C48 H45 N3 O6'
_chemical_formula_weight         759.87

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   20.6307(7)
_cell_length_b                   20.0351(8)
_cell_length_c                   12.2542(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5065.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4989
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      19.10

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADBS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71022
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.861
_reflns_number_total             9985
_reflns_number_gt                5629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_max     0.688
_reflns_Friedel_fraction_full    0.709

_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 A'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0331P)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_abs_structure_details 
;
 Flack x determined using 1385 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9985
_refine_ls_number_parameters     520
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
C1 C -0.48341(14) -0.70546(15) -1.1424(2) 0.0486(7) Uani 1 1 d . . . . .
C2 C -0.49431(13) -0.63832(15) -1.1186(2) 0.0456(7) Uani 1 1 d . . . . .
C3 C -0.54568(13) -0.61430(15) -1.0398(2) 0.0496(7) Uani 1 1 d . . . . .
H3A H -0.5623 -0.5717 -1.0647 0.060 Uiso 1 1 calc R U . . .
H3B H -0.5814 -0.6458 -1.0394 0.060 Uiso 1 1 calc R U . . .
C4 C -0.51977(12) -0.60664(14) -0.9244(2) 0.0444(7) Uani 1 1 d . . . . .
C5 C -0.52695(13) -0.65325(14) -0.8432(2) 0.0467(7) Uani 1 1 d . . . . .
C6 C -0.55748(13) -0.72156(15) -0.8600(3) 0.0543(8) Uani 1 1 d . . . . .
H6A H -0.5895 -0.7188 -0.9178 0.065 Uiso 1 1 calc R U . . .
H6B H -0.5796 -0.7349 -0.7936 0.065 Uiso 1 1 calc R U . . .
C7 C -0.50738(14) -0.77418(15) -0.8896(3) 0.0543(8) Uani 1 1 d . . . . .
C8 C -0.49278(14) -0.79343(15) -0.9948(3) 0.0536(8) Uani 1 1 d . . . . .
C9 C -0.52398(15) -0.76327(15) -1.0971(3) 0.0595(8) Uani 1 1 d . . . . .
H9A H -0.5282 -0.7976 -1.1525 0.071 Uiso 1 1 calc R U . . .
H9B H -0.5671 -0.7472 -1.0794 0.071 Uiso 1 1 calc R U . . .
C10 C -0.43101(17) -0.72196(17) -1.2115(3) 0.0589(9) Uani 1 1 d . . . . .
H10 H -0.4244 -0.7665 -1.2299 0.071 Uiso 1 1 calc R U . . .
C11 C -0.38973(16) -0.67506(17) -1.2521(2) 0.0518(8) Uani 1 1 d . . . . .
C12 C -0.40132(15) -0.60766(16) -1.2301(2) 0.0504(8) Uani 1 1 d . . . . .
C13 C -0.45411(14) -0.59040(15) -1.1660(2) 0.0484(7) Uani 1 1 d . . . . .
H13 H -0.4630 -0.5455 -1.1543 0.058 Uiso 1 1 calc R U . . .
C14 C -0.48404(13) -0.54793(14) -0.9015(2) 0.0465(7) Uani 1 1 d . . . . .
H14 H -0.4798 -0.5156 -0.9555 0.056 Uiso 1 1 calc R U . . .
C15 C -0.45564(14) -0.53737(15) -0.8025(3) 0.0496(8) Uani 1 1 d . . . . .
C16 C -0.46574(14) -0.58378(16) -0.7181(2) 0.0498(8) Uani 1 1 d . . . . .
C17 C -0.50155(14) -0.63946(16) -0.7388(3) 0.0510(8) Uani 1 1 d . . . . .
H17 H -0.5095 -0.6693 -0.6823 0.061 Uiso 1 1 calc R U . . .
C18 C -0.47293(16) -0.80325(14) -0.8041(3) 0.0573(8) Uani 1 1 d . . . . .
H18 H -0.4834 -0.7914 -0.7328 0.069 Uiso 1 1 calc R U . . .
C19 C -0.42416(15) -0.84875(15) -0.8210(3) 0.0554(8) Uani 1 1 d . . . . .
C20 C -0.41076(14) -0.86944(14) -0.9265(3) 0.0572(8) Uani 1 1 d . . . . .
C21 C -0.44577(15) -0.84274(15) -1.0117(3) 0.0570(8) Uani 1 1 d . . . . .
H21 H -0.4380 -0.8579 -1.0823 0.068 Uiso 1 1 calc R U . . .
C22 C -0.36193(15) -0.49440(17) -1.2454(3) 0.0593(9) Uani 1 1 d . . . . .
H22A H -0.4062 -0.4785 -1.2499 0.071 Uiso 1 1 calc R U . . .
H22B H -0.3360 -0.4678 -1.2952 0.071 Uiso 1 1 calc R U . . .
C23 C -0.33791(16) -0.48383(14) -1.1331(3) 0.0537(8) Uani 1 1 d . . . . .
C24 C -0.27383(16) -0.49785(15) -1.1033(3) 0.0593(9) Uani 1 1 d . . . . .
C25 C -0.29594(17) -0.47342(15) -0.9207(3) 0.0589(8) Uani 1 1 d . . . . .
C26 C -0.35803(15) -0.45630(14) -0.9441(3) 0.0517(8) Uani 1 1 d . . . . .
C27 C -0.37883(15) -0.46032(14) -1.0516(3) 0.0520(8) Uani 1 1 d . . . . .
H27 H -0.4207 -0.4471 -1.0694 0.062 Uiso 1 1 calc R U . . .
C28 C -0.40514(16) -0.43389(15) -0.8547(3) 0.0599(9) Uani 1 1 d . . . . .
H28A H -0.3874 -0.3948 -0.8190 0.072 Uiso 1 1 calc R U . . .
H28B H -0.4457 -0.4209 -0.8886 0.072 Uiso 1 1 calc R U . . .
C29 C -0.43594(16) -0.61700(16) -0.5348(2) 0.0598(9) Uani 1 1 d . . . . .
H29A H -0.4783 -0.6370 -0.5245 0.072 Uiso 1 1 calc R U . . .
H29B H -0.4232 -0.5966 -0.4662 0.072 Uiso 1 1 calc R U . . .
C30 C -0.38776(18) -0.67095(17) -0.5637(2) 0.0572(8) Uani 1 1 d . . . . .
C31 C -0.40937(17) -0.73574(17) -0.5804(2) 0.0585(9) Uani 1 1 d . . . . .
H31 H -0.4531 -0.7455 -0.5711 0.070 Uiso 1 1 calc R U . . .
C32 C -0.36705(17) -0.78608(16) -0.6108(3) 0.0612(9) Uani 1 1 d . . . . .
C33 C -0.30124(18) -0.76843(19) -0.6216(3) 0.0647(9) Uani 1 1 d . . . . .
C34 C -0.32219(17) -0.65851(17) -0.5736(2) 0.0577(9) Uani 1 1 d . . . . .
C35 C -0.39269(17) -0.85496(16) -0.6302(3) 0.0693(10) Uani 1 1 d . . . . .
H35A H -0.3703 -0.8857 -0.5820 0.083 Uiso 1 1 calc R U . . .
H35B H -0.4383 -0.8558 -0.6110 0.083 Uiso 1 1 calc R U . . .
C36 C -0.33956(18) -0.93148(16) -1.0440(4) 0.0773(11) Uani 1 1 d . . . . .
H36A H -0.3758 -0.9426 -1.0911 0.093 Uiso 1 1 calc R U . . .
H36B H -0.3112 -0.9701 -1.0409 0.093 Uiso 1 1 calc R U . . .
C37 C -0.30336(18) -0.87478(17) -1.0930(3) 0.0674(9) Uani 1 1 d . . . . .
C38 C -0.32350(19) -0.84447(18) -1.1870(3) 0.0691(10) Uani 1 1 d . . . . .
H38 H -0.3598 -0.8607 -1.2234 0.083 Uiso 1 1 calc R U . . .
C39 C -0.2900(2) -0.7890(2) -1.2292(3) 0.0722(11) Uani 1 1 d . . . . .
C40 C -0.23641(19) -0.7662(2) -1.1738(4) 0.0898(13) Uani 1 1 d . . . . .
C41 C -0.31633(19) -0.75553(19) -1.3310(3) 0.0806(12) Uani 1 1 d . . . . .
H41A H -0.2836 -0.7575 -1.3877 0.097 Uiso 1 1 calc R U . . .
H41B H -0.3537 -0.7804 -1.3564 0.097 Uiso 1 1 calc R U . . .
C42 C -0.24647(18) -0.8503(2) -1.0449(3) 0.0769(11) Uani 1 1 d . . . . .
C43 C -0.22421(16) -0.51778(19) -1.1868(3) 0.0804(11) Uani 1 1 d . . . . .
H43A H -0.1853 -0.5320 -1.1506 0.121 Uiso 1 1 calc R U . . .
H43B H -0.2147 -0.4803 -1.2329 0.121 Uiso 1 1 calc R U . . .
H43C H -0.2409 -0.5537 -1.2303 0.121 Uiso 1 1 calc R U . . .
C44 C -0.26830(19) -0.4733(2) -0.8065(3) 0.0940(13) Uani 1 1 d . . . . .
H44A H -0.2873 -0.5090 -0.7652 0.141 Uiso 1 1 calc R U . . .
H44B H -0.2778 -0.4315 -0.7719 0.141 Uiso 1 1 calc R U . . .
H44C H -0.2222 -0.4795 -0.8100 0.141 Uiso 1 1 calc R U . . .
C45 C -0.29340(19) -0.59149(18) -0.5501(3) 0.0819(11) Uani 1 1 d . . . . .
H45A H -0.2493 -0.5905 -0.5753 0.123 Uiso 1 1 calc R U . . .
H45B H -0.2944 -0.5834 -0.4729 0.123 Uiso 1 1 calc R U . . .
H45C H -0.3180 -0.5577 -0.5871 0.123 Uiso 1 1 calc R U . . .
C46 C -0.24996(19) -0.8200(2) -0.6503(4) 0.1062(15) Uani 1 1 d . . . . .
H46A H -0.2691 -0.8637 -0.6506 0.159 Uiso 1 1 calc R U . . .
H46B H -0.2158 -0.8185 -0.5971 0.159 Uiso 1 1 calc R U . . .
H46C H -0.2325 -0.8104 -0.7212 0.159 Uiso 1 1 calc R U . . .
C47 C -0.2168(2) -0.8832(3) -0.9474(4) 0.1107(16) Uani 1 1 d . . . . .
H47A H -0.2157 -0.9306 -0.9585 0.166 Uiso 1 1 calc R U . . .
H47B H -0.2423 -0.8733 -0.8839 0.166 Uiso 1 1 calc R U . . .
H47C H -0.1735 -0.8669 -0.9373 0.166 Uiso 1 1 calc R U . . .
C48 C -0.1991(2) -0.7061(3) -1.2102(6) 0.169(3) Uani 1 1 d . . . . .
H48A H -0.2061 -0.6990 -1.2867 0.253 Uiso 1 1 calc R U . . .
H48B H -0.1537 -0.7132 -1.1972 0.253 Uiso 1 1 calc R U . . .
H48C H -0.2134 -0.6677 -1.1701 0.253 Uiso 1 1 calc R U . . .
N1 N -0.25357(13) -0.49285(13) -1.0007(3) 0.0654(7) Uani 1 1 d . . . . .
N2 N -0.27998(13) -0.70736(15) -0.6029(2) 0.0671(7) Uani 1 1 d . . . . .
N3 N -0.21368(14) -0.7985(2) -1.0850(3) 0.0982(11) Uani 1 1 d . . . . .
O1 O -0.33488(11) -0.68716(11) -1.31529(17) 0.0688(6) Uani 1 1 d . . . . .
O2 O -0.36006(9) -0.56304(11) -1.28031(16) 0.0582(5) Uani 1 1 d . . . . .
O3 O -0.41806(10) -0.48302(10) -0.77482(16) 0.0579(6) Uani 1 1 d . . . . .
O4 O -0.44039(10) -0.56599(10) -0.61751(17) 0.0618(6) Uani 1 1 d . . . . .
O5 O -0.38555(11) -0.87797(10) -0.7411(2) 0.0729(7) Uani 1 1 d . . . . .
O6 O -0.36335(11) -0.91824(10) -0.9380(2) 0.0667(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
C1 C2 1.394(4) . ?
C1 C10 1.412(4) . ?
C1 C9 1.533(4) . ?
C2 C13 1.395(4) . ?
C2 C3 1.512(4) . ?
C3 C4 1.520(4) . ?
C4 C5 1.372(4) . ?
C4 C14 1.416(4) . ?
C5 C17 1.410(4) . ?
C5 C6 1.521(4) . ?
C6 C7 1.520(4) . ?
C7 C8 1.380(4) . ?
C7 C18 1.393(4) . ?
C8 C21 1.400(4) . ?
C8 C9 1.534(4) . ?
C10 C11 1.362(4) . ?
C11 O1 1.392(4) . ?
C11 C12 1.398(4) . ?
C12 O2 1.379(4) . ?
C12 C13 1.386(4) . ?
C14 C15 1.364(4) . ?
C15 O3 1.379(3) . ?
C15 C16 1.406(4) . ?
C16 C17 1.362(4) . ?
C16 O4 1.386(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.385(5) . ?
C19 O5 1.391(4) . ?
C20 C21 1.378(4) . ?
C20 O6 1.390(3) . ?
C22 O2 1.441(4) . ?
C22 C23 1.478(4) . ?
C23 C27 1.390(4) . ?
C23 C24 1.400(4) . ?
C24 N1 1.328(4) . ?
C24 C43 1.502(5) . ?
C25 C26 1.357(4) . ?
C25 N1 1.370(4) . ?
C25 C44 1.511(5) . ?
C26 C27 1.388(4) . ?
C26 C28 1.532(4) . ?
C28 O3 1.414(3) . ?
C29 O4 1.443(3) . ?
C29 C30 1.511(4) . ?
C30 C34 1.381(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.385(4) . ?
C32 C33 1.409(5) . ?
C32 C35 1.497(5) . ?
C33 N2 1.320(4) . ?
C33 C46 1.520(5) . ?
C34 N2 1.358(4) . ?
C34 C45 1.496(5) . ?
C35 O5 1.444(4) . ?
C36 O6 1.414(4) . ?
C36 C37 1.486(5) . ?
C37 C38 1.367(5) . ?
C37 C42 1.402(5) . ?
C38 C39 1.407(5) . ?
C39 C40 1.376(5) . ?
C39 C41 1.517(5) . ?
C40 N3 1.350(5) . ?
C40 C48 1.497(6) . ?
C41 O1 1.435(4) . ?
C42 N3 1.332(5) . ?
C42 C47 1.495(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
C2 C1 C10 118.3(3) . . ?
C2 C1 C9 124.4(3) . . ?
C10 C1 C9 117.3(3) . . ?
C1 C2 C13 118.7(3) . . ?
C1 C2 C3 123.6(3) . . ?
C13 C2 C3 117.6(3) . . ?
C4 C3 C2 112.3(2) . . ?
C5 C4 C14 118.5(3) . . ?
C5 C4 C3 124.6(3) . . ?
C14 C4 C3 116.8(3) . . ?
C4 C5 C17 119.0(3) . . ?
C4 C5 C6 124.0(3) . . ?
C17 C5 C6 116.9(3) . . ?
C5 C6 C7 112.0(2) . . ?
C8 C7 C18 118.3(3) . . ?
C8 C7 C6 124.4(3) . . ?
C18 C7 C6 117.2(3) . . ?
C7 C8 C21 119.2(3) . . ?
C7 C8 C9 124.2(3) . . ?
C21 C8 C9 116.6(3) . . ?
C1 C9 C8 111.4(2) . . ?
C11 C10 C1 122.4(3) . . ?
C10 C11 O1 126.2(3) . . ?
C10 C11 C12 119.2(3) . . ?
O1 C11 C12 114.5(3) . . ?
O2 C12 C13 125.2(3) . . ?
O2 C12 C11 115.7(3) . . ?
C13 C12 C11 119.0(3) . . ?
C12 C13 C2 122.1(3) . . ?
C15 C14 C4 121.9(3) . . ?
C14 C15 O3 125.6(3) . . ?
C14 C15 C16 119.2(3) . . ?
O3 C15 C16 115.2(3) . . ?
C17 C16 O4 125.5(3) . . ?
C17 C16 C15 119.0(3) . . ?
O4 C16 C15 115.3(3) . . ?
C16 C17 C5 122.1(3) . . ?
C19 C18 C7 122.5(3) . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 O5 126.3(3) . . ?
C20 C19 O5 114.6(3) . . ?
C21 C20 O6 124.4(3) . . ?
C21 C20 C19 119.1(3) . . ?
O6 C20 C19 116.5(3) . . ?
C20 C21 C8 121.6(3) . . ?
O2 C22 C23 113.8(2) . . ?
C27 C23 C24 117.0(3) . . ?
C27 C23 C22 120.9(3) . . ?
C24 C23 C22 122.1(3) . . ?
N1 C24 C23 121.9(3) . . ?
N1 C24 C43 116.8(3) . . ?
C23 C24 C43 121.3(3) . . ?
C26 C25 N1 121.5(3) . . ?
C26 C25 C44 123.5(3) . . ?
N1 C25 C44 115.0(3) . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 C28 121.4(3) . . ?
C27 C26 C28 120.0(3) . . ?
C23 C27 C26 120.9(3) . . ?
O3 C28 C26 114.3(2) . . ?
O4 C29 C30 112.5(2) . . ?
C34 C30 C31 118.1(3) . . ?
C34 C30 C29 122.4(3) . . ?
C31 C30 C29 119.5(3) . . ?
C32 C31 C30 121.2(3) . . ?
C31 C32 C33 116.7(3) . . ?
C31 C32 C35 119.4(3) . . ?
C33 C32 C35 123.8(3) . . ?
N2 C33 C32 122.5(3) . . ?
N2 C33 C46 116.0(3) . . ?
C32 C33 C46 121.4(3) . . ?
N2 C34 C30 121.4(3) . . ?
N2 C34 C45 116.3(3) . . ?
C30 C34 C45 122.3(3) . . ?
O5 C35 C32 114.1(3) . . ?
O6 C36 C37 113.7(3) . . ?
C38 C37 C42 116.9(4) . . ?
C38 C37 C36 121.8(4) . . ?
C42 C37 C36 121.3(3) . . ?
C37 C38 C39 120.8(4) . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 C41 123.1(4) . . ?
C38 C39 C41 118.4(4) . . ?
N3 C40 C39 121.2(4) . . ?
N3 C40 C48 116.6(4) . . ?
C39 C40 C48 122.2(4) . . ?
O1 C41 C39 114.1(3) . . ?
N3 C42 C37 122.9(3) . . ?
N3 C42 C47 115.5(4) . . ?
C37 C42 C47 121.6(4) . . ?
C24 N1 C25 119.9(3) . . ?
C33 N2 C34 120.0(3) . . ?
C42 N3 C40 119.6(4) . . ?
C11 O1 C41 117.2(3) . . ?
C12 O2 C22 118.0(2) . . ?
C15 O3 C28 119.1(2) . . ?
C16 O4 C29 117.8(2) . . ?
C19 O5 C35 118.0(2) . . ?
C20 O6 C36 118.0(3) . . ?

_refine_diff_density_max         0.120
_refine_diff_density_min         -0.121
_refine_diff_density_rms         0.025

