# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_dan9319
_database_code_depnum_ccdc_archive 'CCDC 1893331'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch-Chemisches Institut, WWU University of M?nster
Germany
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 N2 O2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         628.90

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.1625(9)
_cell_length_b                   10.8096(6)
_cell_length_c                   43.139(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7070.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      3.5632
_cell_measurement_theta_max      66.9080
_cell_measurement_temperature    112.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.121
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704

_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      112.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            51769
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_full        66.96
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51

_refine_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.
;

_reflns_number_total             6260
_reflns_number_gt                5691
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1400
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_number_reflns         6260
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+11.7763P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.75548(4) 1.03250(7) 0.74203(2) 0.02580(17) Uani d . . . 1 . .
S S2 0.48811(5) 0.68889(7) 0.76214(2) 0.02909(18) Uani d . . . 1 . .
N N1 0.80054(18) 1.1234(3) 0.82060(6) 0.0412(7) Uani d . . . 1 . .
N N2 0.47932(15) 0.7023(2) 0.84697(5) 0.0270(5) Uani d . . . 1 . .
O O1 0.70597(13) 0.85364(19) 0.61387(4) 0.0280(4) Uani d . . . 1 . .
O O2 0.49195(13) 0.7987(2) 0.62802(4) 0.0312(5) Uani d . . . 1 . .
C C1 0.68064(16) 0.9511(2) 0.76568(6) 0.0207(5) Uani d . . . 1 . .
C C2 0.68468(16) 0.9740(3) 0.79763(6) 0.0225(6) Uani d . . . 1 . .
C C3 0.62953(16) 0.9116(3) 0.81795(6) 0.0217(5) Uani d . . . 1 . .
H H3 0.6328 0.9276 0.8396 0.026 Uiso calc U . R 1 . .
C C4 0.56948(16) 0.8254(3) 0.80665(6) 0.0210(5) Uani d . . . 1 . .
C C5 0.56388(16) 0.8021(3) 0.77469(6) 0.0211(5) Uani d . . . 1 . .
C C6 0.61940(16) 0.8660(3) 0.75451(6) 0.0221(6) Uani d . . . 1 . .
H H6 0.6154 0.8513 0.7328 0.027 Uiso calc U . R 1 . .
C C7 0.74823(19) 1.0592(3) 0.81013(6) 0.0279(6) Uani d . . . 1 . .
C C8 0.51836(16) 0.7561(3) 0.82871(6) 0.0218(6) Uani d . . . 1 . .
C C11 0.73763(16) 0.9702(3) 0.70451(6) 0.0225(6) Uani d . . . 1 . .
C C12 0.78953(18) 0.8734(3) 0.69373(7) 0.0286(6) Uani d . . . 1 . .
H H12 0.8316 0.8362 0.7071 0.034 Uiso calc U . R 1 . .
C C13 0.78046(18) 0.8306(3) 0.66350(7) 0.0288(6) Uani d . . . 1 . .
H H13 0.8158 0.7641 0.6562 0.035 Uiso calc U . R 1 . .
C C14 0.71912(17) 0.8862(3) 0.64407(6) 0.0240(6) Uani d . . . 1 . .
C C15 0.66700(18) 0.9828(3) 0.65481(6) 0.0261(6) Uani d . . . 1 . .
H H15 0.625 1.0204 0.6414 0.031 Uiso calc U . R 1 . .
C C16 0.67623(17) 1.0240(3) 0.68491(6) 0.0248(6) Uani d . . . 1 . .
H H16 0.6403 1.0898 0.6922 0.03 Uiso calc U . R 1 . .
C C21 0.48333(17) 0.7186(3) 0.72175(6) 0.0268(6) Uani d . . . 1 . .
C C22 0.53314(18) 0.6474(3) 0.70126(6) 0.0264(6) Uani d . . . 1 . .
H H22 0.5666 0.5794 0.7088 0.032 Uiso calc U . R 1 . .
C C23 0.53390(18) 0.6756(3) 0.66993(6) 0.0274(6) Uani d . . . 1 . .
H H23 0.5679 0.6272 0.656 0.033 Uiso calc U . R 1 . .
C C24 0.48474(18) 0.7751(3) 0.65893(6) 0.0268(6) Uani d . . . 1 . .
C C25 0.43311(19) 0.8445(3) 0.67917(7) 0.0342(7) Uani d . . . 1 . .
H H25 0.3983 0.9111 0.6716 0.041 Uiso calc U . R 1 . .
C C26 0.43305(18) 0.8155(3) 0.71047(7) 0.0342(7) Uani d . . . 1 . .
H H26 0.398 0.8627 0.7244 0.041 Uiso calc U . R 1 . .
C C31 0.74541(18) 0.7419(3) 0.60236(6) 0.0278(6) Uani d . . . 1 . .
H H31A 0.7294 0.6708 0.6157 0.033 Uiso calc U . R 1 . .
H H31B 0.8105 0.7496 0.6019 0.033 Uiso calc U . R 1 . .
C C32 0.70964(18) 0.7246(3) 0.57006(6) 0.0280(6) Uani d . . . 1 . .
H H32A 0.7194 0.8017 0.5582 0.034 Uiso calc U . R 1 . .
H H32B 0.6452 0.711 0.5714 0.034 Uiso calc U . R 1 . .
C C33 0.75071(19) 0.6174(3) 0.55233(6) 0.0286(6) Uani d . . . 1 . .
H H33A 0.7385 0.5391 0.5634 0.034 Uiso calc U . R 1 . .
H H33B 0.8155 0.6286 0.5515 0.034 Uiso calc U . R 1 . .
C C34 0.71437(18) 0.6089(3) 0.51949(6) 0.0273(6) Uani d . . . 1 . .
H H34A 0.7244 0.6891 0.509 0.033 Uiso calc U . R 1 . .
H H34B 0.6498 0.5957 0.5207 0.033 Uiso calc U . R 1 . .
C C35 0.7546(2) 0.5064(3) 0.49977(6) 0.0290(6) Uani d . . . 1 . .
H H35A 0.8194 0.5172 0.4992 0.035 Uiso calc U . R 1 . .
H H35B 0.7419 0.4256 0.5096 0.035 Uiso calc U . R 1 . .
C C36 0.71952(19) 0.5050(3) 0.46668(6) 0.0275(6) Uani d . . . 1 . .
H H36A 0.7317 0.5862 0.4569 0.033 Uiso calc U . R 1 . .
H H36B 0.6547 0.4938 0.4672 0.033 Uiso calc U . R 1 . .
C C37 0.75989(19) 0.4033(3) 0.44673(6) 0.0293(6) Uani d . . . 1 . .
H H37A 0.8246 0.4151 0.4461 0.035 Uiso calc U . R 1 . .
H H37B 0.7483 0.3224 0.4567 0.035 Uiso calc U . R 1 . .
C C38 0.7253(2) 0.3990(3) 0.41361(7) 0.0335(7) Uani d . . . 1 . .
H H38A 0.6604 0.3888 0.4141 0.04 Uiso calc U . R 1 . .
H H38B 0.7385 0.4787 0.4033 0.04 Uiso calc U . R 1 . .
C C39 0.7654(2) 0.2943(3) 0.39471(7) 0.0425(8) Uani d . . . 1 . .
H H39A 0.8287 0.3089 0.3921 0.064 Uiso calc U . R 1 . .
H H39B 0.7369 0.2908 0.3743 0.064 Uiso calc U . R 1 . .
H H39C 0.7563 0.2157 0.4056 0.064 Uiso calc U . R 1 . .
C C41 0.4536(2) 0.9119(3) 0.61643(7) 0.0337(7) Uani d . . . 1 . .
H H41A 0.4712 0.9826 0.6296 0.04 Uiso calc U . R 1 . .
H H41B 0.3884 0.9059 0.6165 0.04 Uiso calc U . R 1 . .
C C42 0.4869(2) 0.9301(3) 0.58387(7) 0.0318(7) Uani d . . . 1 . .
H H42A 0.5522 0.9307 0.5841 0.038 Uiso calc U . R 1 . .
H H42B 0.4668 1.0117 0.5762 0.038 Uiso calc U . R 1 . .
C C43 0.45540(18) 0.8297(3) 0.56147(6) 0.0302(6) Uani d . . . 1 . .
H H43A 0.4738 0.748 0.5696 0.036 Uiso calc U . R 1 . .
H H43B 0.3901 0.8309 0.5608 0.036 Uiso calc U . R 1 . .
C C44 0.49038(19) 0.8437(3) 0.52861(7) 0.0317(7) Uani d . . . 1 . .
H H44A 0.5557 0.8434 0.5291 0.038 Uiso calc U . R 1 . .
H H44B 0.4711 0.9244 0.5202 0.038 Uiso calc U . R 1 . .
C C45 0.45855(19) 0.7409(3) 0.50729(6) 0.0310(7) Uani d . . . 1 . .
H H45A 0.3933 0.7435 0.5064 0.037 Uiso calc U . R 1 . .
H H45B 0.4756 0.6603 0.5164 0.037 Uiso calc U . R 1 . .
C C46 0.49469(19) 0.7477(3) 0.47426(7) 0.0319(7) Uani d . . . 1 . .
H H46A 0.4772 0.8276 0.4649 0.038 Uiso calc U . R 1 . .
H H46B 0.5599 0.745 0.475 0.038 Uiso calc U . R 1 . .
C C47 0.46166(19) 0.6425(3) 0.45371(7) 0.0319(7) Uani d . . . 1 . .
H H47A 0.4783 0.5626 0.4633 0.038 Uiso calc U . R 1 . .
H H47B 0.3965 0.646 0.4528 0.038 Uiso calc U . R 1 . .
C C48 0.4980(2) 0.6467(3) 0.42084(7) 0.0362(7) Uani d . . . 1 . .
H H48A 0.5632 0.6427 0.4217 0.043 Uiso calc U . R 1 . .
H H48B 0.4816 0.7265 0.4112 0.043 Uiso calc U . R 1 . .
C C49 0.4641(2) 0.5413(3) 0.40062(7) 0.0412(8) Uani d . . . 1 . .
H H49A 0.4819 0.462 0.4097 0.062 Uiso calc U . R 1 . .
H H49B 0.4889 0.5489 0.3797 0.062 Uiso calc U . R 1 . .
H H49C 0.3996 0.5453 0.3995 0.062 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.761(3) ?
S1 C11 . 1.774(3) ?
S2 C5 . 1.763(3) ?
S2 C21 . 1.773(3) ?
N1 C7 . 1.147(4) ?
N2 C8 . 1.144(4) ?
O1 C14 . 1.364(3) ?
O1 C31 . 1.436(3) ?
O2 C24 . 1.362(3) ?
O2 C41 . 1.444(4) ?
C1 C6 . 1.393(4) ?
C1 C2 . 1.402(4) ?
C2 C3 . 1.387(4) ?
C2 C7 . 1.438(4) ?
C3 C4 . 1.390(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.404(4) ?
C4 C8 . 1.438(4) ?
C5 C6 . 1.394(4) ?
C6 H6 . 0.95 ?
C11 C16 . 1.386(4) ?
C11 C12 . 1.389(4) ?
C12 C13 . 1.391(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.389(4) ?
C15 C16 . 1.380(4) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C26 . 1.383(4) ?
C21 C22 . 1.395(4) ?
C22 C23 . 1.385(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.392(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(4) ?
C25 C26 . 1.386(4) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.507(4) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.522(4) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.523(4) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.524(4) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.523(4) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 C37 . 1.525(4) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C38 . 1.523(4) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 C39 . 1.521(4) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 C42 . 1.506(4) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.529(4) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 C44 . 1.521(4) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.521(4) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C46 . 1.529(4) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.526(4) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.522(4) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.524(4) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C11 . . 103.93(12) ?
C5 S2 C21 . . 101.70(13) ?
C14 O1 C31 . . 119.1(2) ?
C24 O2 C41 . . 117.7(2) ?
C6 C1 C2 . . 119.1(2) ?
C6 C1 S1 . . 124.0(2) ?
C2 C1 S1 . . 116.9(2) ?
C3 C2 C1 . . 120.6(2) ?
C3 C2 C7 . . 118.6(2) ?
C1 C2 C7 . . 120.8(2) ?
C2 C3 C4 . . 120.0(2) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.3(2) ?
C3 C4 C8 . . 118.0(2) ?
C5 C4 C8 . . 121.5(2) ?
C6 C5 C4 . . 119.2(2) ?
C6 C5 S2 . . 123.0(2) ?
C4 C5 S2 . . 117.8(2) ?
C1 C6 C5 . . 120.9(2) ?
C1 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
N1 C7 C2 . . 177.4(4) ?
N2 C8 C4 . . 177.9(3) ?
C16 C11 C12 . . 119.5(2) ?
C16 C11 S1 . . 120.0(2) ?
C12 C11 S1 . . 120.3(2) ?
C11 C12 C13 . . 120.6(3) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C14 C13 C12 . . 119.2(3) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
O1 C14 C13 . . 124.3(2) ?
O1 C14 C15 . . 115.4(2) ?
C13 C14 C15 . . 120.3(3) ?
C16 C15 C14 . . 119.9(3) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C11 . . 120.4(3) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C26 C21 C22 . . 119.6(3) ?
C26 C21 S2 . . 120.4(2) ?
C22 C21 S2 . . 120.0(2) ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 119.9(3) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
O2 C24 C23 . . 115.8(2) ?
O2 C24 C25 . . 123.9(3) ?
C23 C24 C25 . . 120.2(3) ?
C26 C25 C24 . . 119.3(3) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C21 C26 C25 . . 120.9(3) ?
C21 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
O1 C31 C32 . . 105.9(2) ?
O1 C31 H31A . . 110.6 ?
C32 C31 H31A . . 110.6 ?
O1 C31 H31B . . 110.6 ?
C32 C31 H31B . . 110.6 ?
H31A C31 H31B . . 108.7 ?
C31 C32 C33 . . 114.3(2) ?
C31 C32 H32A . . 108.7 ?
C33 C32 H32A . . 108.7 ?
C31 C32 H32B . . 108.7 ?
C33 C32 H32B . . 108.7 ?
H32A C32 H32B . . 107.6 ?
C32 C33 C34 . . 111.4(2) ?
C32 C33 H33A . . 109.3 ?
C34 C33 H33A . . 109.3 ?
C32 C33 H33B . . 109.3 ?
C34 C33 H33B . . 109.3 ?
H33A C33 H33B . . 108.0 ?
C33 C34 C35 . . 114.7(2) ?
C33 C34 H34A . . 108.6 ?
C35 C34 H34A . . 108.6 ?
C33 C34 H34B . . 108.6 ?
C35 C34 H34B . . 108.6 ?
H34A C34 H34B . . 107.6 ?
C36 C35 C34 . . 113.0(2) ?
C36 C35 H35A . . 109.0 ?
C34 C35 H35A . . 109.0 ?
C36 C35 H35B . . 109.0 ?
C34 C35 H35B . . 109.0 ?
H35A C35 H35B . . 107.8 ?
C35 C36 C37 . . 113.3(2) ?
C35 C36 H36A . . 108.9 ?
C37 C36 H36A . . 108.9 ?
C35 C36 H36B . . 108.9 ?
C37 C36 H36B . . 108.9 ?
H36A C36 H36B . . 107.7 ?
C38 C37 C36 . . 114.4(2) ?
C38 C37 H37A . . 108.7 ?
C36 C37 H37A . . 108.7 ?
C38 C37 H37B . . 108.7 ?
C36 C37 H37B . . 108.7 ?
H37A C37 H37B . . 107.6 ?
C39 C38 C37 . . 112.8(3) ?
C39 C38 H38A . . 109.0 ?
C37 C38 H38A . . 109.0 ?
C39 C38 H38B . . 109.0 ?
C37 C38 H38B . . 109.0 ?
H38A C38 H38B . . 107.8 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O2 C41 C42 . . 107.4(2) ?
O2 C41 H41A . . 110.2 ?
C42 C41 H41A . . 110.2 ?
O2 C41 H41B . . 110.2 ?
C42 C41 H41B . . 110.2 ?
H41A C41 H41B . . 108.5 ?
C41 C42 C43 . . 113.1(3) ?
C41 C42 H42A . . 109.0 ?
C43 C42 H42A . . 109.0 ?
C41 C42 H42B . . 109.0 ?
C43 C42 H42B . . 109.0 ?
H42A C42 H42B . . 107.8 ?
C44 C43 C42 . . 114.2(2) ?
C44 C43 H43A . . 108.7 ?
C42 C43 H43A . . 108.7 ?
C44 C43 H43B . . 108.7 ?
C42 C43 H43B . . 108.7 ?
H43A C43 H43B . . 107.6 ?
C43 C44 C45 . . 112.3(2) ?
C43 C44 H44A . . 109.1 ?
C45 C44 H44A . . 109.1 ?
C43 C44 H44B . . 109.1 ?
C45 C44 H44B . . 109.1 ?
H44A C44 H44B . . 107.9 ?
C44 C45 C46 . . 114.5(2) ?
C44 C45 H45A . . 108.6 ?
C46 C45 H45A . . 108.6 ?
C44 C45 H45B . . 108.6 ?
C46 C45 H45B . . 108.6 ?
H45A C45 H45B . . 107.6 ?
C47 C46 C45 . . 112.8(2) ?
C47 C46 H46A . . 109.0 ?
C45 C46 H46A . . 109.0 ?
C47 C46 H46B . . 109.0 ?
C45 C46 H46B . . 109.0 ?
H46A C46 H46B . . 107.8 ?
C48 C47 C46 . . 113.6(2) ?
C48 C47 H47A . . 108.8 ?
C46 C47 H47A . . 108.8 ?
C48 C47 H47B . . 108.8 ?
C46 C47 H47B . . 108.8 ?
H47A C47 H47B . . 107.7 ?
C47 C48 C49 . . 112.8(3) ?
C47 C48 H48A . . 109.0 ?
C49 C48 H48A . . 109.0 ?
C47 C48 H48B . . 109.0 ?
C49 C48 H48B . . 109.0 ?
H48A C48 H48B . . 107.8 ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 S1 C1 C6 . . . . -4.4(3) ?
C11 S1 C1 C2 . . . . 175.0(2) ?
C6 C1 C2 C3 . . . . 1.0(4) ?
S1 C1 C2 C3 . . . . -178.4(2) ?
C6 C1 C2 C7 . . . . 178.6(3) ?
S1 C1 C2 C7 . . . . -0.8(4) ?
C1 C2 C3 C4 . . . . -0.1(4) ?
C7 C2 C3 C4 . . . . -177.8(3) ?
C2 C3 C4 C5 . . . . -0.5(4) ?
C2 C3 C4 C8 . . . . 175.4(2) ?
C3 C4 C5 C6 . . . . 0.2(4) ?
C8 C4 C5 C6 . . . . -175.5(2) ?
C3 C4 C5 S2 . . . . 178.5(2) ?
C8 C4 C5 S2 . . . . 2.8(3) ?
C21 S2 C5 C6 . . . . -16.0(3) ?
C21 S2 C5 C4 . . . . 165.8(2) ?
C2 C1 C6 C5 . . . . -1.3(4) ?
S1 C1 C6 C5 . . . . 178.0(2) ?
C4 C5 C6 C1 . . . . 0.8(4) ?
S2 C5 C6 C1 . . . . -177.4(2) ?
C1 S1 C11 C16 . . . . 90.7(2) ?
C1 S1 C11 C12 . . . . -94.2(2) ?
C16 C11 C12 C13 . . . . 0.1(4) ?
S1 C11 C12 C13 . . . . -175.0(2) ?
C11 C12 C13 C14 . . . . 0.4(4) ?
C31 O1 C14 C13 . . . . 11.6(4) ?
C31 O1 C14 C15 . . . . -169.3(2) ?
C12 C13 C14 O1 . . . . 178.5(3) ?
C12 C13 C14 C15 . . . . -0.5(4) ?
O1 C14 C15 C16 . . . . -179.0(2) ?
C13 C14 C15 C16 . . . . 0.1(4) ?
C14 C15 C16 C11 . . . . 0.4(4) ?
C12 C11 C16 C15 . . . . -0.5(4) ?
S1 C11 C16 C15 . . . . 174.6(2) ?
C5 S2 C21 C26 . . . . -79.1(3) ?
C5 S2 C21 C22 . . . . 98.4(2) ?
C26 C21 C22 C23 . . . . 1.7(4) ?
S2 C21 C22 C23 . . . . -175.8(2) ?
C21 C22 C23 C24 . . . . -0.1(4) ?
C41 O2 C24 C23 . . . . -170.4(2) ?
C41 O2 C24 C25 . . . . 8.8(4) ?
C22 C23 C24 O2 . . . . 177.7(2) ?
C22 C23 C24 C25 . . . . -1.6(4) ?
O2 C24 C25 C26 . . . . -177.5(3) ?
C23 C24 C25 C26 . . . . 1.7(5) ?
C22 C21 C26 C25 . . . . -1.5(5) ?
S2 C21 C26 C25 . . . . 175.9(2) ?
C24 C25 C26 C21 . . . . -0.1(5) ?
C14 O1 C31 C32 . . . . 173.2(2) ?
O1 C31 C32 C33 . . . . 174.1(2) ?
C31 C32 C33 C34 . . . . -177.5(2) ?
C32 C33 C34 C35 . . . . 178.0(2) ?
C33 C34 C35 C36 . . . . -177.3(2) ?
C34 C35 C36 C37 . . . . 179.6(2) ?
C35 C36 C37 C38 . . . . 179.4(2) ?
C36 C37 C38 C39 . . . . -178.5(3) ?
C24 O2 C41 C42 . . . . 167.9(2) ?
O2 C41 C42 C43 . . . . 64.8(3) ?
C41 C42 C43 C44 . . . . -178.2(2) ?
C42 C43 C44 C45 . . . . 179.1(2) ?
C43 C44 C45 C46 . . . . -177.7(2) ?
C44 C45 C46 C47 . . . . 179.6(2) ?
C45 C46 C47 C48 . . . . -179.2(3) ?
C46 C47 C48 C49 . . . . -179.8(3) ?

####################################################################### 
# 
# 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_dan8858
_database_code_depnum_ccdc_archive 'CCDC 1895424'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch-Chemisches Institut, WWU University of M?nster
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         568.73
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.8935(6)
_cell_length_b                   15.9032(7)
_cell_length_c                   15.2978(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.757(2)
_cell_angle_gamma                90
_cell_volume                     3200.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      3.0508
_cell_measurement_theta_max      66.6903
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224

_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            47174
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         66.72
_diffrn_reflns_theta_full        66.72
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_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.
;

_reflns_number_total             11263
_reflns_number_gt                10342
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0894
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         11263
_refine_ls_number_parameters     836
_refine_ls_number_restraints     232
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.4972P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00052(7)
_refine_ls_abs_structure_details 
;

Flack x determined using 4469 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(8)

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'
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'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 1.00477(18) 0.15684(15) 0.28749(16) 0.0191(5) Uani d . . . 1.0 . .
C C2A 1.09843(17) 0.15229(16) 0.35815(16) 0.0198(5) Uani d . . . 1.0 . .
C C3A 1.15166(18) 0.07667(16) 0.37397(16) 0.0204(5) Uani d . . . 1.0 . .
H H3A 1.2158 0.0733 0.4211 0.025 Uiso calc U . R 1.0 . .
C C4A 1.11170(17) 0.00605(16) 0.32140(16) 0.0197(5) Uani d . . . 1.0 . .
C C5A 1.01695(18) 0.01128(16) 0.25143(16) 0.0189(5) Uani d . . . 1.0 . .
C C6A 0.96476(18) 0.08698(16) 0.23400(16) 0.0201(5) Uani d . . . 1.0 . .
H H6A 0.9018 0.0909 0.1855 0.024 Uiso calc U . R 1.0 . .
C C7A 1.13870(18) 0.22527(17) 0.41282(17) 0.0233(5) Uani d . . . 1.0 . .
C C8A 1.16759(18) -0.07164(17) 0.33807(16) 0.0212(5) Uani d . . . 1.0 . .
C C11A 0.85135(17) 0.23165(15) 0.22567(17) 0.0208(5) Uani d . . . 1.0 . .
C C12A 0.81453(19) 0.26527(16) 0.13851(17) 0.0215(5) Uani d . . . 1.0 . .
H H12A 0.8597 0.2891 0.1101 0.026 Uiso calc U . R 1.0 . .
C C13A 0.71015(18) 0.26414(15) 0.09220(17) 0.0213(5) Uani d . . . 1.0 . .
H H13A 0.6837 0.2874 0.032 0.026 Uiso calc U . R 1.0 . .
C C14A 0.64493(18) 0.22875(16) 0.13449(17) 0.0218(5) Uani d . . . 1.0 . .
C C15A 0.68435(19) 0.19520(16) 0.22307(17) 0.0233(5) Uani d . . . 1.0 . .
H H15A 0.6397 0.1711 0.2519 0.028 Uiso calc U . R 1.0 . .
C C16A 0.78703(19) 0.19664(16) 0.26906(17) 0.0234(5) Uani d . . . 1.0 . .
H H16A 0.8137 0.1741 0.3296 0.028 Uiso calc U . R 1.0 . .
C C21A 0.88068(18) -0.06025(15) 0.14270(17) 0.0209(5) Uani d . . . 1.0 . .
C C22A 0.80137(18) -0.04665(16) 0.17832(17) 0.0228(5) Uani d . . . 1.0 . .
H H22A 0.8147 -0.0391 0.2427 0.027 Uiso calc U . R 1.0 . .
C C23A 0.70303(19) -0.04433(17) 0.11819(17) 0.0235(5) Uani d . . . 1.0 . .
H H23A 0.6483 -0.034 0.1413 0.028 Uiso calc U . R 1.0 . .
C C24A 0.68342(18) -0.05703(16) 0.02382(17) 0.0218(5) Uani d . . . 1.0 . .
C C25A 0.76315(19) -0.07392(16) -0.00983(17) 0.0221(5) Uani d . . . 1.0 . .
H H25A 0.7498 -0.0853 -0.0736 0.027 Uiso calc U . R 1.0 . .
C C26A 0.86302(19) -0.07415(16) 0.05056(17) 0.0218(5) Uani d . . . 1.0 . .
H H26A 0.9181 -0.0839 0.0278 0.026 Uiso calc U . R 1.0 . .
C C31A 0.49908(19) 0.23953(18) -0.00101(18) 0.0248(5) Uani d . . . 1.0 . .
H H31A 0.5333 0.2041 -0.0353 0.03 Uiso calc U . R 1.0 . .
H H31B 0.5083 0.2993 -0.0148 0.03 Uiso calc U . R 1.0 . .
C C32A 0.38714(18) 0.21824(17) -0.02961(18) 0.0248(6) Uani d . . . 1.0 . .
H H32A 0.3527 0.2577 0.0007 0.03 Uiso calc U . R 1.0 . .
H H32B 0.3788 0.1607 -0.0084 0.03 Uiso calc U . R 1.0 . .
C C33A 0.33696(18) 0.22334(17) -0.13387(17) 0.0232(5) Uani d . . . 1.0 . .
H H33A 0.3529 0.2786 -0.1557 0.028 Uiso calc U . R 1.0 . .
H H33B 0.3663 0.1793 -0.1634 0.028 Uiso calc U . R 1.0 . .
C C34A 0.22227(19) 0.21247(17) -0.16459(18) 0.0261(6) Uani d . . . 1.0 . .
H H34A 0.1927 0.2573 -0.1363 0.031 Uiso calc U . R 1.0 . .
H H34B 0.2062 0.1578 -0.1417 0.031 Uiso calc U . R 1.0 . .
C C35A 0.17303(19) 0.21574(18) -0.26888(18) 0.0257(6) Uani d . . . 1.0 . .
H H35A 0.2015 0.17 -0.2971 0.031 Uiso calc U . R 1.0 . .
H H35B 0.1907 0.2699 -0.2919 0.031 Uiso calc U . R 1.0 . .
C C36A 0.05754(19) 0.20696(18) -0.30014(18) 0.0274(6) Uani d . . . 1.0 . .
H H36A 0.0398 0.1549 -0.2732 0.033 Uiso calc U . R 1.0 . .
H H36B 0.0287 0.2551 -0.2758 0.033 Uiso calc U . R 1.0 . .
C C37A 0.0091(2) 0.20380(18) -0.40448(18) 0.0290(6) Uani d . . . 1.0 . .
H H37A 0.0398 0.1571 -0.4292 0.035 Uiso calc U . R 1.0 . .
H H37B 0.0242 0.2568 -0.4313 0.035 Uiso calc U . R 1.0 . .
C C38A -0.1059(2) 0.1914(2) -0.43461(19) 0.0334(6) Uani d . . . 1.0 . .
H H38A -0.1371 0.2384 -0.4121 0.05 Uiso calc U . R 1.0 . .
H H38B -0.1215 0.1386 -0.4089 0.05 Uiso calc U . R 1.0 . .
H H38C -0.1331 0.1893 -0.5021 0.05 Uiso calc U . R 1.0 . .
C C41A 0.55375(19) -0.06963(17) -0.12582(17) 0.0232(5) Uani d . . . 1.0 . .
H H41A 0.5706 -0.1288 -0.135 0.028 Uiso calc U . R 1.0 . .
H H41B 0.5894 -0.0325 -0.1573 0.028 Uiso calc U . R 1.0 . .
C C42A 0.43981(19) -0.05566(17) -0.16386(17) 0.0245(5) Uani d . . . 1.0 . .
H H42A 0.4253 0.0047 -0.1581 0.029 Uiso calc U . R 1.0 . .
H H42B 0.4066 -0.088 -0.1263 0.029 Uiso calc U . R 1.0 . .
C C43A 0.39441(19) -0.08182(17) -0.26421(17) 0.0243(5) Uani d . . . 1.0 . .
H H43A 0.4129 -0.1411 -0.2708 0.029 Uiso calc U . R 1.0 . .
H H43B 0.4241 -0.0467 -0.3025 0.029 Uiso calc U . R 1.0 . .
C C44A 0.2787(2) -0.07318(19) -0.30008(18) 0.0288(6) Uani d . . . 1.0 . .
H H44A 0.2491 -0.1048 -0.2591 0.035 Uiso calc U . R 1.0 . .
H H44B 0.2601 -0.0132 -0.2985 0.035 Uiso calc U . R 1.0 . .
C C45A 0.2341(2) -0.10627(19) -0.39863(19) 0.0333(6) Uani d . . . 1.0 . .
H H45A 0.2607 -0.0713 -0.4393 0.04 Uiso calc U . R 1.0 . .
H H45B 0.2595 -0.1642 -0.4003 0.04 Uiso calc U . R 1.0 . .
C C46A 0.1191(2) -0.10785(19) -0.4389(2) 0.0354(7) Uani d . . . 1.0 . .
H H46A 0.0997 -0.1324 -0.5016 0.043 Uiso calc U . R 1.0 . .
H H46B 0.0918 -0.1449 -0.4005 0.043 Uiso calc U . R 1.0 . .
C C47A 0.0710(2) -0.0229(2) -0.4445(2) 0.0380(7) Uani d . . . 1.0 . .
H H47A 0.1104 0.0185 -0.4675 0.046 Uiso calc U . R 1.0 . .
H H47B 0.0724 -0.0051 -0.3821 0.046 Uiso calc U . R 1.0 . .
C C48A -0.0420(2) -0.0246(2) -0.5109(2) 0.0463(8) Uani d . . . 1.0 . .
H H48A -0.0823 -0.0622 -0.4856 0.069 Uiso calc U . R 1.0 . .
H H48B -0.0437 -0.0448 -0.5719 0.069 Uiso calc U . R 1.0 . .
H H48C -0.0705 0.0323 -0.5166 0.069 Uiso calc U . R 1.0 . .
C C1B 0.49816(18) 0.38205(16) -0.23985(16) 0.0202(5) Uani d . . . 1.0 . .
C C2B 0.40291(18) 0.38271(16) -0.30957(16) 0.0202(5) Uani d . . . 1.0 . .
C C3B 0.36494(19) 0.30791(16) -0.35567(16) 0.0213(5) Uani d . . . 1.0 . .
H H3B 0.3003 0.3077 -0.4023 0.026 Uiso calc U . R 1.0 . .
C C4B 0.42059(18) 0.23390(16) -0.33413(16) 0.0207(5) Uani d . . . 1.0 . .
C C5B 0.51557(18) 0.23443(16) -0.26445(16) 0.0211(5) Uani d . . . 1.0 . .
C C6B 0.55280(18) 0.30804(16) -0.21702(17) 0.0207(5) Uani d . . . 1.0 . .
H H6B 0.6161 0.3076 -0.1687 0.025 Uiso calc U . R 1.0 . .
C C7B 0.34517(19) 0.45896(18) -0.33272(17) 0.0237(5) Uani d . . . 1.0 . .
C C8B 0.38003(18) 0.15748(17) -0.38288(17) 0.0233(5) Uani d . . . 1.0 . .
C C11B 0.62974(18) 0.45971(15) -0.13417(17) 0.0210(5) Uani d . . . 1.0 . .
C C12B 0.64235(19) 0.47551(15) -0.04333(17) 0.0225(5) Uani d . . . 1.0 . .
H H12B 0.5849 0.485 -0.0238 0.027 Uiso calc U . R 1.0 . .
C C13B 0.7401(2) 0.47772(16) 0.02066(19) 0.0263(6) Uani d . . . 1.0 . .
H H13B 0.7498 0.4893 0.0838 0.032 Uiso calc U . R 1.0 . .
C C14B 0.82309(19) 0.46269(17) -0.0092(2) 0.0294(6) Uani d . . . 1.0 . .
C C15B 0.8091(2) 0.44831(19) -0.1016(2) 0.0332(6) Uani d . . . 1.0 . .
H H15B 0.8663 0.4388 -0.1215 0.04 Uiso calc U . R 1.0 . .
C C16B 0.71235(19) 0.44773(17) -0.16505(19) 0.0284(6) Uani d . . . 1.0 . .
H H16B 0.7026 0.4393 -0.2288 0.034 Uiso calc U . R 1.0 . .
C C21B 0.67219(18) 0.16615(16) -0.19800(17) 0.0221(5) Uani d . . . 1.0 . .
C C22B 0.71106(19) 0.13383(15) -0.11059(17) 0.0231(5) Uani d . . . 1.0 . .
H H22B 0.6673 0.1076 -0.0822 0.028 Uiso calc U . R 1.0 . .
C C23B 0.81524(19) 0.13961(16) -0.06331(17) 0.0236(5) Uani d . . . 1.0 . .
H H23B 0.8428 0.117 -0.0029 0.028 Uiso calc U . R 1.0 . .
C C24B 0.87797(19) 0.17868(16) -0.10539(17) 0.0235(5) Uani d . . . 1.0 . .
C C25B 0.8371(2) 0.21141(17) -0.19421(18) 0.0263(6) Uani d . . . 1.0 . .
H H25B 0.8802 0.2385 -0.2227 0.032 Uiso calc U . R 1.0 . .
C C26B 0.73446(19) 0.20470(17) -0.24082(17) 0.0251(6) Uani d . . . 1.0 . .
H H26B 0.7067 0.2263 -0.3017 0.03 Uiso calc U . R 1.0 . .
O O3B 0.92221(14) 0.46056(14) 0.04754(15) 0.0406(5) Uani d . . D 1.0 . .
C C31B 0.9486(9) 0.4827(15) 0.1398(8) 0.043(4) Uani d U P D 0.562(5) A 1
H H31C 0.91 0.449 0.1717 0.051 Uiso calc U P R 0.562(5) A 1
H H31D 0.9352 0.5431 0.1466 0.051 Uiso calc U P R 0.562(5) A 1
C C32B 1.0618(5) 0.4637(5) 0.1784(4) 0.0283(15) Uani d U P D 0.562(5) A 1
H H32C 1.0755 0.4064 0.16 0.034 Uiso calc U P R 0.562(5) A 1
H H32D 1.1004 0.5044 0.1537 0.034 Uiso calc U P R 0.562(5) A 1
C C33B 1.0945(4) 0.4702(3) 0.2830(3) 0.0337(13) Uani d U P D 0.562(5) A 1
H H33C 1.0744 0.4179 0.3077 0.04 Uiso calc U P R 0.562(5) A 1
H H33D 1.0571 0.5172 0.2997 0.04 Uiso calc U P R 0.562(5) A 1
C C34B 1.2090(5) 0.4843(4) 0.3305(5) 0.0373(15) Uani d U P D 0.562(5) A 1
H H34C 1.2282 0.5395 0.3111 0.045 Uiso calc U P R 0.562(5) A 1
H H34D 1.2231 0.4861 0.3982 0.045 Uiso calc U P R 0.562(5) A 1
C C35B 1.2728(5) 0.4179(4) 0.3087(4) 0.0366(14) Uani d U P D 0.562(5) A 1
H H35C 1.2617 0.4184 0.2414 0.044 Uiso calc U P R 0.562(5) A 1
H H35D 1.2508 0.3624 0.3246 0.044 Uiso calc U P R 0.562(5) A 1
C C36B 1.3863(4) 0.4292(4) 0.3604(3) 0.0364(14) Uani d U P D 0.562(5) A 1
H H36E 1.4241 0.3857 0.3383 0.044 Uiso calc U P R 0.562(5) A 1
H H36F 1.4075 0.4847 0.3436 0.044 Uiso calc U P R 0.562(5) A 1
C C37B 1.4176(9) 0.4239(8) 0.4637(7) 0.050(3) Uani d U P D 0.562(5) A 1
H H37E 1.3831 0.3752 0.4809 0.06 Uiso calc U P R 0.562(5) A 1
H H37F 1.3942 0.4752 0.4875 0.06 Uiso calc U P R 0.562(5) A 1
C C38B 1.5317(6) 0.4148(8) 0.5101(6) 0.027(3) Uani d U P D 0.562(5) A 1
H H38G 1.5673 0.4562 0.4843 0.04 Uiso calc U P R 0.562(5) A 1
H H38H 1.5529 0.358 0.4994 0.04 Uiso calc U P R 0.562(5) A 1
H H38I 1.5484 0.4244 0.5767 0.04 Uiso calc U P R 0.562(5) A 1
C C31D 0.9367(11) 0.4773(17) 0.1469(10) 0.043(5) Uani d U P D 0.438(5) A 2
H H31E 0.9107 0.4286 0.1729 0.051 Uiso calc U P R 0.438(5) A 2
H H31F 0.896 0.5271 0.1516 0.051 Uiso calc U P R 0.438(5) A 2
C C32D 1.0479(6) 0.4927(5) 0.2046(6) 0.034(2) Uani d U P D 0.438(5) A 2
H H32E 1.0787 0.5334 0.1725 0.041 Uiso calc U P R 0.438(5) A 2
H H32F 1.0512 0.5169 0.2651 0.041 Uiso calc U P R 0.438(5) A 2
C C33D 1.1066(5) 0.4117(4) 0.2193(5) 0.0340(17) Uani d U P D 0.438(5) A 2
H H33E 1.0948 0.3836 0.159 0.041 Uiso calc U P R 0.438(5) A 2
H H33F 1.0815 0.374 0.2587 0.041 Uiso calc U P R 0.438(5) A 2
C C34D 1.2210(6) 0.4261(6) 0.2651(6) 0.052(2) Uani d U P D 0.438(5) A 2
H H34E 1.2556 0.371 0.2709 0.062 Uiso calc U P R 0.438(5) A 2
H H34F 1.2456 0.4611 0.2231 0.062 Uiso calc U P R 0.438(5) A 2
C C35D 1.2542(7) 0.4678(7) 0.3598(6) 0.052(3) Uani d U P D 0.438(5) A 2
H H35E 1.226 0.4342 0.4003 0.062 Uiso calc U P R 0.438(5) A 2
H H35F 1.2214 0.5238 0.3528 0.062 Uiso calc U P R 0.438(5) A 2
C C36D 1.3672(6) 0.4804(5) 0.4106(6) 0.051(2) Uani d U P D 0.438(5) A 2
H H36C 1.3985 0.5088 0.3689 0.061 Uiso calc U P R 0.438(5) A 2
H H36D 1.3752 0.5177 0.4643 0.061 Uiso calc U P R 0.438(5) A 2
C C37D 1.4223(10) 0.4001(8) 0.4436(10) 0.039(3) Uani d U P D 0.438(5) A 2
H H37C 1.4281 0.3678 0.3902 0.047 Uiso calc U P R 0.438(5) A 2
H H37D 1.3835 0.3658 0.4747 0.047 Uiso calc U P R 0.438(5) A 2
C C38D 1.5302(14) 0.4180(15) 0.5120(15) 0.079(8) Uani d U P D 0.438(5) A 2
H H38D 1.5379 0.3901 0.571 0.118 Uiso calc U P R 0.438(5) A 2
H H38E 1.5394 0.4787 0.5219 0.118 Uiso calc U P R 0.438(5) A 2
H H38F 1.5814 0.3963 0.4862 0.118 Uiso calc U P R 0.438(5) A 2
C C41B 1.02593(19) 0.16624(18) 0.02891(17) 0.0258(6) Uani d . . . 1.0 . .
H H41C 1.0173 0.1053 0.0371 0.031 Uiso calc U . R 1.0 . .
H H41D 0.9924 0.1974 0.0672 0.031 Uiso calc U . R 1.0 . .
C C42B 1.13743(19) 0.18809(17) 0.05813(18) 0.0252(6) Uani d . . . 1.0 . .
H H42C 1.1455 0.2472 0.0412 0.03 Uiso calc U . R 1.0 . .
H H42D 1.1719 0.1516 0.0249 0.03 Uiso calc U . R 1.0 . .
C C43B 1.18719(19) 0.17677(17) 0.16189(18) 0.0269(6) Uani d . . . 1.0 . .
H H43C 1.1708 0.1199 0.1792 0.032 Uiso calc U . R 1.0 . .
H H43D 1.1574 0.218 0.1943 0.032 Uiso calc U . R 1.0 . .
C C44B 1.30250(19) 0.18755(18) 0.19536(18) 0.0260(6) Uani d . . . 1.0 . .
H H44C 1.3326 0.1475 0.1619 0.031 Uiso calc U . R 1.0 . .
H H44D 1.3193 0.2452 0.1805 0.031 Uiso calc U . R 1.0 . .
C C45B 1.34927(19) 0.17287(18) 0.29829(18) 0.0286(6) Uani d . . . 1.0 . .
H H45C 1.3303 0.1158 0.3128 0.034 Uiso calc U . R 1.0 . .
H H45D 1.3194 0.2136 0.3312 0.034 Uiso calc U . R 1.0 . .
C C46B 1.4644(2) 0.18095(19) 0.33536(19) 0.0295(6) Uani d . . . 1.0 . .
H H46C 1.4949 0.1377 0.3058 0.035 Uiso calc U . R 1.0 . .
H H46D 1.4841 0.2367 0.3179 0.035 Uiso calc U . R 1.0 . .
C C47B 1.5078(2) 0.1712(2) 0.4391(2) 0.0389(7) Uani d . . . 1.0 . .
H H47C 1.4892 0.1149 0.4563 0.047 Uiso calc U . R 1.0 . .
H H47D 1.476 0.2136 0.4685 0.047 Uiso calc U . R 1.0 . .
C C48B 1.6228(2) 0.1810(3) 0.4775(2) 0.0506(9) Uani d . . . 1.0 . .
H H48D 1.6416 0.2384 0.4662 0.076 Uiso calc U . R 1.0 . .
H H48E 1.655 0.1409 0.4469 0.076 Uiso calc U . R 1.0 . .
H H48F 1.6458 0.17 0.544 0.076 Uiso calc U . R 1.0 . .
N N1A 1.17119(17) 0.28384(15) 0.45644(16) 0.0311(5) Uani d . . . 1.0 . .
N N2A 1.21500(17) -0.13252(15) 0.35155(15) 0.0286(5) Uani d . . . 1.0 . .
N N1B 0.29699(17) 0.51918(15) -0.35113(16) 0.0303(5) Uani d . . . 1.0 . .
N N2B 0.34508(17) 0.09798(14) -0.42259(16) 0.0302(5) Uani d . . . 1.0 . .
O O1A 0.95733(12) 0.23312(11) 0.27334(12) 0.0238(4) Uani d . . . 1.0 . .
O O2A 0.98224(12) -0.06044(11) 0.20295(11) 0.0231(4) Uani d . . . 1.0 . .
O O3A 0.54168(12) 0.22442(12) 0.09563(12) 0.0260(4) Uani d . . . 1.0 . .
O O4A 0.58343(13) -0.05008(12) -0.02895(11) 0.0271(4) Uani d . . . 1.0 . .
O O1B 0.53026(12) 0.45724(11) -0.19765(11) 0.0227(4) Uani d . . . 1.0 . .
O O2B 0.56678(13) 0.15988(11) -0.24515(12) 0.0243(4) Uani d . . . 1.0 . .
O O4B 0.98101(13) 0.18878(13) -0.06635(12) 0.0292(4) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A O1A . 1.364(3) ?
C1A C6A . 1.386(4) ?
C1A C2A . 1.401(3) ?
C2A C3A . 1.392(4) ?
C2A C7A . 1.435(4) ?
C3A C4A . 1.389(4) ?
C3A H3A . 0.95 ?
C4A C5A . 1.407(3) ?
C4A C8A . 1.438(4) ?
C5A O2A . 1.361(3) ?
C5A C6A . 1.386(4) ?
C6A H6A . 0.95 ?
C7A N1A . 1.150(3) ?
C8A N2A . 1.152(3) ?
C11A C12A . 1.374(4) ?
C11A C16A . 1.389(4) ?
C11A O1A . 1.418(3) ?
C12A C13A . 1.394(3) ?
C12A H12A . 0.95 ?
C13A C14A . 1.391(4) ?
C13A H13A . 0.95 ?
C14A O3A . 1.367(3) ?
C14A C15A . 1.394(4) ?
C15A C16A . 1.373(3) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C26A . 1.369(4) ?
C21A C22A . 1.394(3) ?
C21A O2A . 1.416(3) ?
C22A C23A . 1.381(3) ?
C22A H22A . 0.95 ?
C23A C24A . 1.395(3) ?
C23A H23A . 0.95 ?
C24A O4A . 1.368(3) ?
C24A C25A . 1.390(4) ?
C25A C26A . 1.398(3) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C31A O3A . 1.425(3) ?
C31A C32A . 1.512(3) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.524(4) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A C34A . 1.519(3) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A C35A . 1.521(4) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A C36A . 1.526(3) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A C37A . 1.521(4) ?
C36A H36A . 0.99 ?
C36A H36B . 0.99 ?
C37A C38A . 1.527(4) ?
C37A H37A . 0.99 ?
C37A H37B . 0.99 ?
C38A H38A . 0.98 ?
C38A H38B . 0.98 ?
C38A H38C . 0.98 ?
C41A O4A . 1.439(3) ?
C41A C42A . 1.517(3) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C42A C43A . 1.518(3) ?
C42A H42A . 0.99 ?
C42A H42B . 0.99 ?
C43A C44A . 1.529(4) ?
C43A H43A . 0.99 ?
C43A H43B . 0.99 ?
C44A C45A . 1.527(4) ?
C44A H44A . 0.99 ?
C44A H44B . 0.99 ?
C45A C46A . 1.517(4) ?
C45A H45A . 0.99 ?
C45A H45B . 0.99 ?
C46A C47A . 1.497(4) ?
C46A H46A . 0.99 ?
C46A H46B . 0.99 ?
C47A C48A . 1.572(4) ?
C47A H47A . 0.99 ?
C47A H47B . 0.99 ?
C48A H48A . 0.98 ?
C48A H48B . 0.98 ?
C48A H48C . 0.98 ?
C1B O1B . 1.364(3) ?
C1B C6B . 1.383(4) ?
C1B C2B . 1.408(3) ?
C2B C3B . 1.397(4) ?
C2B C7B . 1.434(4) ?
C3B C4B . 1.388(4) ?
C3B H3B . 0.95 ?
C4B C5B . 1.405(3) ?
C4B C8B . 1.442(4) ?
C5B O2B . 1.365(3) ?
C5B C6B . 1.387(4) ?
C6B H6B . 0.95 ?
C7B N1B . 1.150(4) ?
C8B N2B . 1.145(3) ?
C11B C12B . 1.367(4) ?
C11B C16B . 1.388(4) ?
C11B O1B . 1.411(3) ?
C12B C13B . 1.396(4) ?
C12B H12B . 0.95 ?
C13B C14B . 1.391(4) ?
C13B H13B . 0.95 ?
C14B O3B . 1.372(3) ?
C14B C15B . 1.382(4) ?
C15B C16B . 1.383(4) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C21B C22B . 1.371(4) ?
C21B C26B . 1.385(4) ?
C21B O2B . 1.413(3) ?
C22B C23B . 1.398(4) ?
C22B H22B . 0.95 ?
C23B C24B . 1.386(4) ?
C23B H23B . 0.95 ?
C24B O4B . 1.372(3) ?
C24B C25B . 1.394(4) ?
C25B C26B . 1.378(4) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
O3B C31B . 1.385(12) ?
O3B C31D . 1.491(15) ?
C31B C32B . 1.522(13) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.520(7) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B C34B . 1.538(8) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B C35B . 1.484(8) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B C36B . 1.531(7) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
C36B C37B . 1.502(11) ?
C36B H36E . 0.99 ?
C36B H36F . 0.99 ?
C37B C38B . 1.522(11) ?
C37B H37E . 0.99 ?
C37B H37F . 0.99 ?
C38B H38G . 0.98 ?
C38B H38H . 0.98 ?
C38B H38I . 0.98 ?
C31D C32D . 1.533(14) ?
C31D H31E . 0.99 ?
C31D H31F . 0.99 ?
C32D C33D . 1.501(9) ?
C32D H32E . 0.99 ?
C32D H32F . 0.99 ?
C33D C34D . 1.535(10) ?
C33D H33E . 0.99 ?
C33D H33F . 0.99 ?
C34D C35D . 1.524(12) ?
C34D H34E . 0.99 ?
C34D H34F . 0.99 ?
C35D C36D . 1.524(10) ?
C35D H35E . 0.99 ?
C35D H35F . 0.99 ?
C36D C37D . 1.490(13) ?
C36D H36C . 0.99 ?
C36D H36D . 0.99 ?
C37D C38D . 1.553(16) ?
C37D H37C . 0.99 ?
C37D H37D . 0.99 ?
C38D H38D . 0.98 ?
C38D H38E . 0.98 ?
C38D H38F . 0.98 ?
C41B O4B . 1.434(3) ?
C41B C42B . 1.508(4) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C42B C43B . 1.525(4) ?
C42B H42C . 0.99 ?
C42B H42D . 0.99 ?
C43B C44B . 1.527(3) ?
C43B H43C . 0.99 ?
C43B H43D . 0.99 ?
C44B C45B . 1.516(4) ?
C44B H44C . 0.99 ?
C44B H44D . 0.99 ?
C45B C46B . 1.521(4) ?
C45B H45C . 0.99 ?
C45B H45D . 0.99 ?
C46B C47B . 1.513(4) ?
C46B H46C . 0.99 ?
C46B H46D . 0.99 ?
C47B C48B . 1.523(4) ?
C47B H47C . 0.99 ?
C47B H47D . 0.99 ?
C48B H48D . 0.98 ?
C48B H48E . 0.98 ?
C48B H48F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A C1A C6A . . 122.5(2) ?
O1A C1A C2A . . 116.7(2) ?
C6A C1A C2A . . 120.7(2) ?
C3A C2A C1A . . 119.3(2) ?
C3A C2A C7A . . 120.8(2) ?
C1A C2A C7A . . 120.0(2) ?
C4A C3A C2A . . 120.5(2) ?
C4A C3A H3A . . 119.8 ?
C2A C3A H3A . . 119.8 ?
C3A C4A C5A . . 119.6(2) ?
C3A C4A C8A . . 120.0(2) ?
C5A C4A C8A . . 120.4(2) ?
O2A C5A C6A . . 123.4(2) ?
O2A C5A C4A . . 116.5(2) ?
C6A C5A C4A . . 120.1(2) ?
C1A C6A C5A . . 119.8(2) ?
C1A C6A H6A . . 120.1 ?
C5A C6A H6A . . 120.1 ?
N1A C7A C2A . . 179.8(3) ?
N2A C8A C4A . . 177.9(3) ?
C12A C11A C16A . . 121.6(2) ?
C12A C11A O1A . . 119.6(2) ?
C16A C11A O1A . . 118.8(2) ?
C11A C12A C13A . . 119.3(2) ?
C11A C12A H12A . . 120.3 ?
C13A C12A H12A . . 120.3 ?
C14A C13A C12A . . 119.7(2) ?
C14A C13A H13A . . 120.1 ?
C12A C13A H13A . . 120.1 ?
O3A C14A C13A . . 124.6(2) ?
O3A C14A C15A . . 115.7(2) ?
C13A C14A C15A . . 119.7(2) ?
C16A C15A C14A . . 120.7(2) ?
C16A C15A H15A . . 119.7 ?
C14A C15A H15A . . 119.7 ?
C15A C16A C11A . . 118.9(2) ?
C15A C16A H16A . . 120.5 ?
C11A C16A H16A . . 120.5 ?
C26A C21A C22A . . 121.7(2) ?
C26A C21A O2A . . 118.8(2) ?
C22A C21A O2A . . 119.6(2) ?
C23A C22A C21A . . 118.8(2) ?
C23A C22A H22A . . 120.6 ?
C21A C22A H22A . . 120.6 ?
C22A C23A C24A . . 120.5(2) ?
C22A C23A H23A . . 119.7 ?
C24A C23A H23A . . 119.7 ?
O4A C24A C25A . . 125.2(2) ?
O4A C24A C23A . . 115.0(2) ?
C25A C24A C23A . . 119.8(2) ?
C24A C25A C26A . . 119.7(2) ?
C24A C25A H25A . . 120.1 ?
C26A C25A H25A . . 120.1 ?
C21A C26A C25A . . 119.4(2) ?
C21A C26A H26A . . 120.3 ?
C25A C26A H26A . . 120.3 ?
O3A C31A C32A . . 107.9(2) ?
O3A C31A H31A . . 110.1 ?
C32A C31A H31A . . 110.1 ?
O3A C31A H31B . . 110.1 ?
C32A C31A H31B . . 110.1 ?
H31A C31A H31B . . 108.4 ?
C31A C32A C33A . . 111.9(2) ?
C31A C32A H32A . . 109.2 ?
C33A C32A H32A . . 109.2 ?
C31A C32A H32B . . 109.2 ?
C33A C32A H32B . . 109.2 ?
H32A C32A H32B . . 107.9 ?
C34A C33A C32A . . 113.5(2) ?
C34A C33A H33A . . 108.9 ?
C32A C33A H33A . . 108.9 ?
C34A C33A H33B . . 108.9 ?
C32A C33A H33B . . 108.9 ?
H33A C33A H33B . . 107.7 ?
C33A C34A C35A . . 113.2(2) ?
C33A C34A H34A . . 108.9 ?
C35A C34A H34A . . 108.9 ?
C33A C34A H34B . . 108.9 ?
C35A C34A H34B . . 108.9 ?
H34A C34A H34B . . 107.8 ?
C34A C35A C36A . . 113.5(2) ?
C34A C35A H35A . . 108.9 ?
C36A C35A H35A . . 108.9 ?
C34A C35A H35B . . 108.9 ?
C36A C35A H35B . . 108.9 ?
H35A C35A H35B . . 107.7 ?
C37A C36A C35A . . 113.5(2) ?
C37A C36A H36A . . 108.9 ?
C35A C36A H36A . . 108.9 ?
C37A C36A H36B . . 108.9 ?
C35A C36A H36B . . 108.9 ?
H36A C36A H36B . . 107.7 ?
C36A C37A C38A . . 112.9(2) ?
C36A C37A H37A . . 109.0 ?
C38A C37A H37A . . 109.0 ?
C36A C37A H37B . . 109.0 ?
C38A C37A H37B . . 109.0 ?
H37A C37A H37B . . 107.8 ?
C37A C38A H38A . . 109.5 ?
C37A C38A H38B . . 109.5 ?
H38A C38A H38B . . 109.5 ?
C37A C38A H38C . . 109.5 ?
H38A C38A H38C . . 109.5 ?
H38B C38A H38C . . 109.5 ?
O4A C41A C42A . . 106.4(2) ?
O4A C41A H41A . . 110.5 ?
C42A C41A H41A . . 110.5 ?
O4A C41A H41B . . 110.5 ?
C42A C41A H41B . . 110.5 ?
H41A C41A H41B . . 108.6 ?
C41A C42A C43A . . 113.0(2) ?
C41A C42A H42A . . 109.0 ?
C43A C42A H42A . . 109.0 ?
C41A C42A H42B . . 109.0 ?
C43A C42A H42B . . 109.0 ?
H42A C42A H42B . . 107.8 ?
C42A C43A C44A . . 112.7(2) ?
C42A C43A H43A . . 109.1 ?
C44A C43A H43A . . 109.1 ?
C42A C43A H43B . . 109.1 ?
C44A C43A H43B . . 109.1 ?
H43A C43A H43B . . 107.8 ?
C45A C44A C43A . . 111.7(2) ?
C45A C44A H44A . . 109.3 ?
C43A C44A H44A . . 109.3 ?
C45A C44A H44B . . 109.3 ?
C43A C44A H44B . . 109.3 ?
H44A C44A H44B . . 108.0 ?
C46A C45A C44A . . 116.5(2) ?
C46A C45A H45A . . 108.2 ?
C44A C45A H45A . . 108.2 ?
C46A C45A H45B . . 108.2 ?
C44A C45A H45B . . 108.2 ?
H45A C45A H45B . . 107.3 ?
C47A C46A C45A . . 113.6(2) ?
C47A C46A H46A . . 108.8 ?
C45A C46A H46A . . 108.8 ?
C47A C46A H46B . . 108.8 ?
C45A C46A H46B . . 108.8 ?
H46A C46A H46B . . 107.7 ?
C46A C47A C48A . . 110.9(3) ?
C46A C47A H47A . . 109.5 ?
C48A C47A H47A . . 109.5 ?
C46A C47A H47B . . 109.5 ?
C48A C47A H47B . . 109.5 ?
H47A C47A H47B . . 108.0 ?
C47A C48A H48A . . 109.5 ?
C47A C48A H48B . . 109.5 ?
H48A C48A H48B . . 109.5 ?
C47A C48A H48C . . 109.5 ?
H48A C48A H48C . . 109.5 ?
H48B C48A H48C . . 109.5 ?
O1B C1B C6B . . 123.9(2) ?
O1B C1B C2B . . 115.9(2) ?
C6B C1B C2B . . 120.2(2) ?
C3B C2B C1B . . 119.1(2) ?
C3B C2B C7B . . 120.3(2) ?
C1B C2B C7B . . 120.6(2) ?
C4B C3B C2B . . 120.7(2) ?
C4B C3B H3B . . 119.6 ?
C2B C3B H3B . . 119.6 ?
C3B C4B C5B . . 119.4(2) ?
C3B C4B C8B . . 119.8(2) ?
C5B C4B C8B . . 120.9(2) ?
O2B C5B C6B . . 122.6(2) ?
O2B C5B C4B . . 117.1(2) ?
C6B C5B C4B . . 120.2(2) ?
C1B C6B C5B . . 120.3(2) ?
C1B C6B H6B . . 119.9 ?
C5B C6B H6B . . 119.9 ?
N1B C7B C2B . . 178.5(3) ?
N2B C8B C4B . . 178.0(3) ?
C12B C11B C16B . . 121.4(2) ?
C12B C11B O1B . . 118.8(2) ?
C16B C11B O1B . . 119.7(2) ?
C11B C12B C13B . . 119.7(2) ?
C11B C12B H12B . . 120.2 ?
C13B C12B H12B . . 120.2 ?
C14B C13B C12B . . 119.2(2) ?
C14B C13B H13B . . 120.4 ?
C12B C13B H13B . . 120.4 ?
O3B C14B C15B . . 115.1(3) ?
O3B C14B C13B . . 124.5(3) ?
C15B C14B C13B . . 120.4(2) ?
C14B C15B C16B . . 120.3(3) ?
C14B C15B H15B . . 119.9 ?
C16B C15B H15B . . 119.9 ?
C15B C16B C11B . . 119.0(2) ?
C15B C16B H16B . . 120.5 ?
C11B C16B H16B . . 120.5 ?
C22B C21B C26B . . 121.1(2) ?
C22B C21B O2B . . 119.3(2) ?
C26B C21B O2B . . 119.5(2) ?
C21B C22B C23B . . 119.8(2) ?
C21B C22B H22B . . 120.1 ?
C23B C22B H22B . . 120.1 ?
C24B C23B C22B . . 119.4(2) ?
C24B C23B H23B . . 120.3 ?
C22B C23B H23B . . 120.3 ?
O4B C24B C23B . . 125.1(2) ?
O4B C24B C25B . . 114.9(2) ?
C23B C24B C25B . . 120.0(2) ?
C26B C25B C24B . . 120.3(2) ?
C26B C25B H25B . . 119.8 ?
C24B C25B H25B . . 119.8 ?
C25B C26B C21B . . 119.3(2) ?
C25B C26B H26B . . 120.3 ?
C21B C26B H26B . . 120.3 ?
C14B O3B C31B . . 121.4(6) ?
C14B O3B C31D . . 114.8(6) ?
O3B C31B C32B . . 104.3(9) ?
O3B C31B H31C . . 110.9 ?
C32B C31B H31C . . 110.9 ?
O3B C31B H31D . . 110.9 ?
C32B C31B H31D . . 110.9 ?
H31C C31B H31D . . 108.9 ?
C33B C32B C31B . . 108.5(6) ?
C33B C32B H32C . . 110.0 ?
C31B C32B H32C . . 110.0 ?
C33B C32B H32D . . 110.0 ?
C31B C32B H32D . . 110.0 ?
H32C C32B H32D . . 108.4 ?
C32B C33B C34B . . 114.9(5) ?
C32B C33B H33C . . 108.5 ?
C34B C33B H33C . . 108.5 ?
C32B C33B H33D . . 108.5 ?
C34B C33B H33D . . 108.5 ?
H33C C33B H33D . . 107.5 ?
C35B C34B C33B . . 113.1(5) ?
C35B C34B H34C . . 109.0 ?
C33B C34B H34C . . 109.0 ?
C35B C34B H34D . . 109.0 ?
C33B C34B H34D . . 109.0 ?
H34C C34B H34D . . 107.8 ?
C34B C35B C36B . . 113.0(5) ?
C34B C35B H35C . . 109.0 ?
C36B C35B H35C . . 109.0 ?
C34B C35B H35D . . 109.0 ?
C36B C35B H35D . . 109.0 ?
H35C C35B H35D . . 107.8 ?
C37B C36B C35B . . 116.0(6) ?
C37B C36B H36E . . 108.3 ?
C35B C36B H36E . . 108.3 ?
C37B C36B H36F . . 108.3 ?
C35B C36B H36F . . 108.3 ?
H36E C36B H36F . . 107.4 ?
C36B C37B C38B . . 113.7(9) ?
C36B C37B H37E . . 108.8 ?
C38B C37B H37E . . 108.8 ?
C36B C37B H37F . . 108.8 ?
C38B C37B H37F . . 108.8 ?
H37E C37B H37F . . 107.7 ?
C37B C38B H38G . . 109.5 ?
C37B C38B H38H . . 109.5 ?
H38G C38B H38H . . 109.5 ?
C37B C38B H38I . . 109.5 ?
H38G C38B H38I . . 109.5 ?
H38H C38B H38I . . 109.5 ?
O3B C31D C32D . . 113.4(12) ?
O3B C31D H31E . . 108.9 ?
C32D C31D H31E . . 108.9 ?
O3B C31D H31F . . 108.9 ?
C32D C31D H31F . . 108.9 ?
H31E C31D H31F . . 107.7 ?
C33D C32D C31D . . 110.3(11) ?
C33D C32D H32E . . 109.6 ?
C31D C32D H32E . . 109.6 ?
C33D C32D H32F . . 109.6 ?
C31D C32D H32F . . 109.6 ?
H32E C32D H32F . . 108.1 ?
C32D C33D C34D . . 111.9(6) ?
C32D C33D H33E . . 109.2 ?
C34D C33D H33E . . 109.2 ?
C32D C33D H33F . . 109.2 ?
C34D C33D H33F . . 109.2 ?
H33E C33D H33F . . 107.9 ?
C35D C34D C33D . . 116.8(7) ?
C35D C34D H34E . . 108.1 ?
C33D C34D H34E . . 108.1 ?
C35D C34D H34F . . 108.1 ?
C33D C34D H34F . . 108.1 ?
H34E C34D H34F . . 107.3 ?
C34D C35D C36D . . 119.3(8) ?
C34D C35D H35E . . 107.5 ?
C36D C35D H35E . . 107.5 ?
C34D C35D H35F . . 107.5 ?
C36D C35D H35F . . 107.5 ?
H35E C35D H35F . . 107.0 ?
C37D C36D C35D . . 113.2(8) ?
C37D C36D H36C . . 108.9 ?
C35D C36D H36C . . 108.9 ?
C37D C36D H36D . . 108.9 ?
C35D C36D H36D . . 108.9 ?
H36C C36D H36D . . 107.7 ?
C36D C37D C38D . . 110.6(12) ?
C36D C37D H37C . . 109.5 ?
C38D C37D H37C . . 109.5 ?
C36D C37D H37D . . 109.5 ?
C38D C37D H37D . . 109.5 ?
H37C C37D H37D . . 108.1 ?
C37D C38D H38D . . 109.5 ?
C37D C38D H38E . . 109.5 ?
H38D C38D H38E . . 109.5 ?
C37D C38D H38F . . 109.5 ?
H38D C38D H38F . . 109.5 ?
H38E C38D H38F . . 109.5 ?
O4B C41B C42B . . 108.3(2) ?
O4B C41B H41C . . 110.0 ?
C42B C41B H41C . . 110.0 ?
O4B C41B H41D . . 110.0 ?
C42B C41B H41D . . 110.0 ?
H41C C41B H41D . . 108.4 ?
C41B C42B C43B . . 111.1(2) ?
C41B C42B H42C . . 109.4 ?
C43B C42B H42C . . 109.4 ?
C41B C42B H42D . . 109.4 ?
C43B C42B H42D . . 109.4 ?
H42C C42B H42D . . 108.0 ?
C42B C43B C44B . . 114.3(2) ?
C42B C43B H43C . . 108.7 ?
C44B C43B H43C . . 108.7 ?
C42B C43B H43D . . 108.7 ?
C44B C43B H43D . . 108.7 ?
H43C C43B H43D . . 107.6 ?
C45B C44B C43B . . 112.6(2) ?
C45B C44B H44C . . 109.1 ?
C43B C44B H44C . . 109.1 ?
C45B C44B H44D . . 109.1 ?
C43B C44B H44D . . 109.1 ?
H44C C44B H44D . . 107.8 ?
C44B C45B C46B . . 115.0(2) ?
C44B C45B H45C . . 108.5 ?
C46B C45B H45C . . 108.5 ?
C44B C45B H45D . . 108.5 ?
C46B C45B H45D . . 108.5 ?
H45C C45B H45D . . 107.5 ?
C47B C46B C45B . . 113.5(2) ?
C47B C46B H46C . . 108.9 ?
C45B C46B H46C . . 108.9 ?
C47B C46B H46D . . 108.9 ?
C45B C46B H46D . . 108.9 ?
H46C C46B H46D . . 107.7 ?
C46B C47B C48B . . 114.1(3) ?
C46B C47B H47C . . 108.7 ?
C48B C47B H47C . . 108.7 ?
C46B C47B H47D . . 108.7 ?
C48B C47B H47D . . 108.7 ?
H47C C47B H47D . . 107.6 ?
C47B C48B H48D . . 109.5 ?
C47B C48B H48E . . 109.5 ?
H48D C48B H48E . . 109.5 ?
C47B C48B H48F . . 109.5 ?
H48D C48B H48F . . 109.5 ?
H48E C48B H48F . . 109.5 ?
C1A O1A C11A . . 115.84(18) ?
C5A O2A C21A . . 117.20(18) ?
C14A O3A C31A . . 118.07(19) ?
C24A O4A C41A . . 119.39(19) ?
C1B O1B C11B . . 116.67(18) ?
C5B O2B C21B . . 115.57(18) ?
C24B O4B C41B . . 117.73(19) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1A C1A C2A C3A . . . . -178.2(2) ?
C6A C1A C2A C3A . . . . 0.4(4) ?
O1A C1A C2A C7A . . . . 1.4(3) ?
C6A C1A C2A C7A . . . . 180.0(2) ?
C1A C2A C3A C4A . . . . -1.1(4) ?
C7A C2A C3A C4A . . . . 179.3(2) ?
C2A C3A C4A C5A . . . . 0.3(4) ?
C2A C3A C4A C8A . . . . 179.7(2) ?
C3A C4A C5A O2A . . . . -179.7(2) ?
C8A C4A C5A O2A . . . . 0.9(3) ?
C3A C4A C5A C6A . . . . 1.2(3) ?
C8A C4A C5A C6A . . . . -178.2(2) ?
O1A C1A C6A C5A . . . . 179.6(2) ?
C2A C1A C6A C5A . . . . 1.1(4) ?
O2A C5A C6A C1A . . . . 179.1(2) ?
C4A C5A C6A C1A . . . . -1.9(4) ?
C16A C11A C12A C13A . . . . -0.2(4) ?
O1A C11A C12A C13A . . . . -179.6(2) ?
C11A C12A C13A C14A . . . . -0.3(4) ?
C12A C13A C14A O3A . . . . 179.9(2) ?
C12A C13A C14A C15A . . . . 0.4(4) ?
O3A C14A C15A C16A . . . . -179.6(2) ?
C13A C14A C15A C16A . . . . -0.1(4) ?
C14A C15A C16A C11A . . . . -0.4(4) ?
C12A C11A C16A C15A . . . . 0.5(4) ?
O1A C11A C16A C15A . . . . 180.0(2) ?
C26A C21A C22A C23A . . . . -2.3(4) ?
O2A C21A C22A C23A . . . . 178.2(2) ?
C21A C22A C23A C24A . . . . 1.3(4) ?
C22A C23A C24A O4A . . . . -177.7(2) ?
C22A C23A C24A C25A . . . . 1.4(4) ?
O4A C24A C25A C26A . . . . 175.9(2) ?
C23A C24A C25A C26A . . . . -3.0(4) ?
C22A C21A C26A C25A . . . . 0.7(4) ?
O2A C21A C26A C25A . . . . -179.8(2) ?
C24A C25A C26A C21A . . . . 2.0(4) ?
O3A C31A C32A C33A . . . . -173.8(2) ?
C31A C32A C33A C34A . . . . -173.2(2) ?
C32A C33A C34A C35A . . . . -178.7(2) ?
C33A C34A C35A C36A . . . . -178.6(2) ?
C34A C35A C36A C37A . . . . -175.8(2) ?
C35A C36A C37A C38A . . . . 177.7(2) ?
O4A C41A C42A C43A . . . . -174.4(2) ?
C41A C42A C43A C44A . . . . 176.1(2) ?
C42A C43A C44A C45A . . . . -175.5(2) ?
C43A C44A C45A C46A . . . . 175.0(2) ?
C44A C45A C46A C47A . . . . 60.7(3) ?
C45A C46A C47A C48A . . . . 164.0(2) ?
O1B C1B C2B C3B . . . . -179.8(2) ?
C6B C1B C2B C3B . . . . -0.5(3) ?
O1B C1B C2B C7B . . . . -0.2(3) ?
C6B C1B C2B C7B . . . . 179.1(2) ?
C1B C2B C3B C4B . . . . -0.8(4) ?
C7B C2B C3B C4B . . . . 179.6(2) ?
C2B C3B C4B C5B . . . . 0.7(4) ?
C2B C3B C4B C8B . . . . -179.8(2) ?
C3B C4B C5B O2B . . . . 179.3(2) ?
C8B C4B C5B O2B . . . . -0.2(3) ?
C3B C4B C5B C6B . . . . 0.7(4) ?
C8B C4B C5B C6B . . . . -178.9(2) ?
O1B C1B C6B C5B . . . . -178.9(2) ?
C2B C1B C6B C5B . . . . 1.9(4) ?
O2B C5B C6B C1B . . . . 179.5(2) ?
C4B C5B C6B C1B . . . . -2.0(4) ?
C16B C11B C12B C13B . . . . -1.6(4) ?
O1B C11B C12B C13B . . . . 179.6(2) ?
C11B C12B C13B C14B . . . . -0.8(4) ?
C12B C13B C14B O3B . . . . -177.8(2) ?
C12B C13B C14B C15B . . . . 2.0(4) ?
O3B C14B C15B C16B . . . . 179.1(2) ?
C13B C14B C15B C16B . . . . -0.8(4) ?
C14B C15B C16B C11B . . . . -1.6(4) ?
C12B C11B C16B C15B . . . . 2.8(4) ?
O1B C11B C16B C15B . . . . -178.4(2) ?
C26B C21B C22B C23B . . . . 0.0(4) ?
O2B C21B C22B C23B . . . . 179.9(2) ?
C21B C22B C23B C24B . . . . 0.5(4) ?
C22B C23B C24B O4B . . . . 179.7(2) ?
C22B C23B C24B C25B . . . . -0.3(4) ?
O4B C24B C25B C26B . . . . 179.7(2) ?
C23B C24B C25B C26B . . . . -0.4(4) ?
C24B C25B C26B C21B . . . . 0.9(4) ?
C22B C21B C26B C25B . . . . -0.7(4) ?
O2B C21B C26B C25B . . . . 179.4(2) ?
C15B C14B O3B C31B . . . . 173.0(12) ?
C13B C14B O3B C31B . . . . -7.2(12) ?
C15B C14B O3B C31D . . . . 179.2(12) ?
C13B C14B O3B C31D . . . . -0.9(12) ?
C14B O3B C31B C32B . . . . 174.8(7) ?
O3B C31B C32B C33B . . . . -169.5(10) ?
C31B C32B C33B C34B . . . . -159.1(11) ?
C32B C33B C34B C35B . . . . -57.2(7) ?
C33B C34B C35B C36B . . . . -176.7(5) ?
C34B C35B C36B C37B . . . . 62.8(8) ?
C35B C36B C37B C38B . . . . 166.4(8) ?
C14B O3B C31D C32D . . . . -167.9(11) ?
O3B C31D C32D C33D . . . . -73.2(18) ?
C31D C32D C33D C34D . . . . 172.1(9) ?
C32D C33D C34D C35D . . . . 59.9(10) ?
C33D C34D C35D C36D . . . . 177.3(7) ?
C34D C35D C36D C37D . . . . -69.7(12) ?
C35D C36D C37D C38D . . . . -167.9(12) ?
O4B C41B C42B C43B . . . . 172.4(2) ?
C41B C42B C43B C44B . . . . 173.1(2) ?
C42B C43B C44B C45B . . . . -178.0(2) ?
C43B C44B C45B C46B . . . . 178.8(2) ?
C44B C45B C46B C47B . . . . 176.4(3) ?
C45B C46B C47B C48B . . . . -178.8(3) ?
C6A C1A O1A C11A . . . . 21.9(3) ?
C2A C1A O1A C11A . . . . -159.6(2) ?
C12A C11A O1A C1A . . . . -112.1(2) ?
C16A C11A O1A C1A . . . . 68.4(3) ?
C6A C5A O2A C21A . . . . -10.7(3) ?
C4A C5A O2A C21A . . . . 170.2(2) ?
C26A C21A O2A C5A . . . . 120.1(2) ?
C22A C21A O2A C5A . . . . -60.4(3) ?
C13A C14A O3A C31A . . . . 14.6(4) ?
C15A C14A O3A C31A . . . . -165.9(2) ?
C32A C31A O3A C14A . . . . 171.5(2) ?
C25A C24A O4A C41A . . . . 6.7(4) ?
C23A C24A O4A C41A . . . . -174.3(2) ?
C42A C41A O4A C24A . . . . -179.9(2) ?
C6B C1B O1B C11B . . . . 6.8(3) ?
C2B C1B O1B C11B . . . . -173.9(2) ?
C12B C11B O1B C1B . . . . -115.9(2) ?
C16B C11B O1B C1B . . . . 65.3(3) ?
C6B C5B O2B C21B . . . . -20.7(3) ?
C4B C5B O2B C21B . . . . 160.7(2) ?
C22B C21B O2B C5B . . . . 115.6(3) ?
C26B C21B O2B C5B . . . . -64.5(3) ?
C23B C24B O4B C41B . . . . -7.7(4) ?
C25B C24B O4B C41B . . . . 172.3(2) ?
C42B C41B O4B C24B . . . . -176.2(2) ?

####################################################################### 
# 
# 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_10683sadabs
_database_code_depnum_ccdc_archive 'CCDC 1895360'
loop_
_audit_author_name
_audit_author_address
'Joerg Rust'
;Max-Planck-Institut f?r Kohlenforschung
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_block_code                10683
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C36 H44 N2 O2 S2'
_chemical_formula_sum            'C36 H44 N2 O2 S2'
_chemical_formula_weight         600.85
_chemical_properties_physical    none
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   5.3026(8)
_cell_length_b                   9.7451(14)
_cell_length_c                   15.944(2)
_cell_angle_alpha                98.317(3)
_cell_angle_beta                 94.448(3)
_cell_angle_gamma                92.455(3)
_cell_volume                     811.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7491


_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5506
_cell_measurement_theta_min      3.0927
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.99609
_exptl_absorpt_correction_T_min  0.97795

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent:  DMF '

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0850
-1.00 0.00 0.00 0.0850
0.00 1.00 0.00 0.0300
0.00 -1.00 0.00 0.0300
0.00 0.00 1.00 0.0100
0.00 0.00 -1.00 0.0100
1.00 -1.00 0.00 0.0700
-1.00 -1.00 1.00 0.0700

_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24817
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.694
_diffrn_reflns_theta_min         3.582
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4519
_reflns_number_total             5459
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.2255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1071

_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.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.8658 and 1.0000 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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
S1 S 0.13292(5) 0.66849(3) 0.38994(2) 0.01421(8) Uani 1 1 d . . . . .
O1 O 0.49112(16) 0.58678(8) 0.26794(5) 0.01721(16) Uani 1 1 d . . . . .
N1 N -0.0935(2) 0.29782(11) 0.36316(7) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.0743(2) 0.36069(11) 0.40234(7) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.2886(2) 0.43457(11) 0.45287(6) 0.01270(19) Uani 1 1 d . . . . .
C3 C 0.3434(2) 0.57557(11) 0.44901(7) 0.01277(19) Uani 1 1 d . . . . .
C4 C 0.5584(2) 0.63953(11) 0.49661(7) 0.01343(19) Uani 1 1 d . . . . .
H4 H 0.601554 0.734597 0.494714 0.016 Uiso 1 1 calc R . . . .
C5 C 0.3523(2) 0.78123(11) 0.35182(7) 0.01303(19) Uani 1 1 d . . . . .
C6 C 0.3617(2) 0.92357(11) 0.38037(7) 0.0168(2) Uani 1 1 d . . . . .
H6 H 0.250651 0.960338 0.420891 0.020 Uiso 1 1 calc R . . . .
C7 C 0.5333(2) 1.01189(12) 0.34960(8) 0.0189(2) Uani 1 1 d . . . . .
H7 H 0.539416 1.109023 0.368734 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6951(2) 0.95734(12) 0.29097(7) 0.0178(2) Uani 1 1 d . . . . .
H8 H 0.814007 1.017645 0.270668 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6868(2) 0.81531(12) 0.26113(7) 0.0158(2) Uani 1 1 d . . . . .
H9 H 0.798076 0.779310 0.220495 0.019 Uiso 1 1 calc R . . . .
C10 C 0.5141(2) 0.72674(11) 0.29135(7) 0.01299(19) Uani 1 1 d . . . . .
C11 C 0.6305(2) 0.52410(12) 0.19998(7) 0.0173(2) Uani 1 1 d . . . . .
H11A H 0.814994 0.538873 0.215715 0.021 Uiso 1 1 calc R . . . .
H11B H 0.588774 0.565030 0.147624 0.021 Uiso 1 1 calc R . . . .
C12 C 0.5531(2) 0.37054(12) 0.18589(8) 0.0179(2) Uani 1 1 d . . . . .
H12A H 0.605271 0.331188 0.238023 0.021 Uiso 1 1 calc R . . . .
H12B H 0.645233 0.323612 0.139139 0.021 Uiso 1 1 calc R . . . .
C13 C 0.2697(2) 0.33900(12) 0.16402(8) 0.0192(2) Uani 1 1 d . . . . .
H13A H 0.225446 0.356003 0.105071 0.023 Uiso 1 1 calc R . . . .
H13B H 0.176356 0.403814 0.202391 0.023 Uiso 1 1 calc R . . . .
C14 C 0.1828(2) 0.19011(12) 0.17161(8) 0.0185(2) Uani 1 1 d . . . . .
H14A H 0.231403 0.173262 0.230315 0.022 Uiso 1 1 calc R . . . .
H14B H -0.004418 0.181524 0.163008 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2879(2) 0.07684(11) 0.10990(7) 0.0167(2) Uani 1 1 d . . . . .
H15A H 0.473652 0.076501 0.122532 0.020 Uiso 1 1 calc R . . . .
H15B H 0.254844 0.097109 0.051093 0.020 Uiso 1 1 calc R . . . .
C16 C 0.1681(2) -0.06593(11) 0.11624(7) 0.0162(2) Uani 1 1 d . . . . .
H16A H 0.202492 -0.085307 0.175189 0.019 Uiso 1 1 calc R . . . .
H16B H -0.017789 -0.063940 0.104757 0.019 Uiso 1 1 calc R . . . .
C17 C 0.2627(2) -0.18369(12) 0.05547(8) 0.0197(2) Uani 1 1 d . . . . .
H17A H 0.447553 -0.188612 0.068110 0.024 Uiso 1 1 calc R . . . .
H17B H 0.232868 -0.163767 -0.003537 0.024 Uiso 1 1 calc R . . . .
C18 C 0.1320(3) -0.32348(13) 0.06200(9) 0.0244(3) Uani 1 1 d . . . . .
H18A H 0.165345 -0.345087 0.119849 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.197442 -0.395842 0.021408 0.037 Uiso 1 1 calc GR . . . .
H18C H -0.050998 -0.319491 0.048948 0.037 Uiso 1 1 calc GR . . . .


_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
S1 C3 1.7672(11) . ?
S1 C5 1.7673(10) . ?
O1 C10 1.3586(13) . ?
O1 C11 1.4369(14) . ?
N1 C1 1.1463(15) . ?
C1 C2 1.4420(15) . ?
C2 C3 1.4033(14) . ?
C2 C4 1.3946(15) 2_666 ?
C3 C4 1.3901(15) . ?
C5 C6 1.3934(15) . ?
C5 C10 1.4023(15) . ?
C6 C7 1.3907(15) . ?
C7 C8 1.3828(17) . ?
C8 C9 1.3946(16) . ?
C9 C10 1.3917(14) . ?
C11 C12 1.5146(16) . ?
C12 C13 1.5242(16) . ?
C13 C14 1.5278(16) . ?
C14 C15 1.5234(16) . ?
C15 C16 1.5246(15) . ?
C16 C17 1.5200(16) . ?
C17 C18 1.5226(16) . ?

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
C3 S1 C5 99.91(5) . . ?
C10 O1 C11 119.19(8) . . ?
N1 C1 C2 177.62(12) . . ?
C3 C2 C1 120.51(10) . . ?
C4 C2 C1 117.85(9) 2_666 . ?
C4 C2 C3 121.61(10) 2_666 . ?
C2 C3 S1 120.10(8) . . ?
C4 C3 S1 122.02(8) . . ?
C4 C3 C2 117.77(10) . . ?
C3 C4 C2 120.60(9) . 2_666 ?
C6 C5 S1 120.36(8) . . ?
C6 C5 C10 120.13(10) . . ?
C10 C5 S1 119.50(8) . . ?
C7 C6 C5 120.08(11) . . ?
C8 C7 C6 119.55(10) . . ?
C7 C8 C9 121.13(10) . . ?
C10 C9 C8 119.48(10) . . ?
O1 C10 C5 115.63(9) . . ?
O1 C10 C9 124.74(10) . . ?
C9 C10 C5 119.62(10) . . ?
O1 C11 C12 106.41(9) . . ?
C11 C12 C13 113.77(10) . . ?
C12 C13 C14 113.55(10) . . ?
C15 C14 C13 115.75(10) . . ?
C14 C15 C16 111.49(9) . . ?
C17 C16 C15 114.17(9) . . ?
C16 C17 C18 112.35(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

####################################################################### 
# 
# 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_10690_001
_database_code_depnum_ccdc_archive 'CCDC 1895359'
loop_
_audit_author_name
_audit_author_address
'Joerg Rust'
;Max-Planck-Institut f?r Kohlenforschung
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_block_code                JS11
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C36 H44 N2 O2 S2'
_chemical_formula_sum            'C36 H44 N2 O2 S2'
_chemical_formula_weight         600.85
_chemical_properties_physical    none
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   5.3350(9)
_cell_length_b                   9.6840(12)
_cell_length_c                   16.4820(18)
_cell_angle_alpha                73.861(5)
_cell_angle_beta                 84.239(7)
_cell_angle_gamma                88.632(9)
_cell_volume                     813.83(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20819


_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      26.847
_cell_measurement_theta_min      1.025
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9690
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  diemthylformamid '
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0441 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.9690.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?


_exptl_crystal_description       needle
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22381
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        19.765
_diffrn_reflns_theta_max         26.824
_diffrn_reflns_theta_min         1.025
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'P11 beamline PETRA III Pilatus 6M detector'
_diffrn_measurement_method       'CCD φ-scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PETRAIII, Hamburg'
_diffrn_radiation_monochromator  'LN2 cooled double crystal'
_diffrn_radiation_wavelength     0.563600
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6184
_reflns_number_total             6495
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS V. 1 March 2015'

_computing_data_collection       'P11 Crystallography Control GUI'
_computing_data_reduction        'XDS V. 1 March 2015'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (G. M. Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+0.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0961

_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.

 scaling are  and  (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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
S1 S 0.77953(3) 0.75558(2) 0.13153(2) 0.01038(5) Uani 1 1 d . . . . .
O1 O 0.00465(10) 0.49177(5) 0.29966(3) 0.01231(9) Uani 1 1 d . . . . .
N1 N -0.02352(13) 0.88892(7) -0.12543(4) 0.01646(11) Uani 1 1 d . . . . .
C1 C 0.12476(12) 0.92572(7) -0.08947(4) 0.01044(10) Uani 1 1 d . . . . .
C2 C 0.31316(11) 0.96644(6) -0.04369(4) 0.00778(9) Uani 1 1 d . . . . .
C3 C 0.42512(11) 0.85712(6) 0.01604(4) 0.00824(10) Uani 1 1 d . . . . .
H3 H 0.370826 0.760479 0.026577 0.010 Uiso 1 1 calc R . . . .
C4 C 0.61541(11) 0.88845(6) 0.06027(4) 0.00785(10) Uani 1 1 d . . . . .
C5 C 0.56468(12) 0.60887(6) 0.15579(4) 0.00930(10) Uani 1 1 d . . . . .
C6 C 0.59998(13) 0.50058(7) 0.11443(4) 0.01246(11) Uani 1 1 d . . . . .
H6 H 0.738034 0.504577 0.072667 0.015 Uiso 1 1 calc R . . . .
C7 C 0.42877(14) 0.38705(7) 0.13575(4) 0.01335(11) Uani 1 1 d . . . . .
H7 H 0.450669 0.313278 0.107890 0.016 Uiso 1 1 calc R . . . .
C8 C 0.22524(13) 0.37922(7) 0.19727(4) 0.01117(11) Uani 1 1 d . . . . .
H8 H 0.109675 0.301111 0.211038 0.013 Uiso 1 1 calc R . . . .
C9 C 0.19384(12) 0.48779(7) 0.23830(4) 0.00917(10) Uani 1 1 d . . . . .
C10 C 0.36334(12) 0.60317(7) 0.21727(4) 0.00949(10) Uani 1 1 d . . . . .
H10 H 0.341142 0.677314 0.244836 0.011 Uiso 1 1 calc R . . . .
C11 C -0.16347(12) 0.37048(7) 0.32866(4) 0.01039(10) Uani 1 1 d . . . . .
H11A H -0.066995 0.281042 0.349160 0.012 Uiso 1 1 calc R . . . .
H11B H -0.257565 0.360996 0.281674 0.012 Uiso 1 1 calc R . . . .
C12 C -0.34423(12) 0.39527(7) 0.40009(4) 0.01035(10) Uani 1 1 d . . . . .
H12A H -0.441835 0.483922 0.378631 0.012 Uiso 1 1 calc R . . . .
H12B H -0.247768 0.408744 0.445614 0.012 Uiso 1 1 calc R . . . .
C13 C -0.52458(12) 0.26842(7) 0.43623(4) 0.01107(11) Uani 1 1 d . . . . .
H13A H -0.425254 0.180183 0.456964 0.013 Uiso 1 1 calc R . . . .
H13B H -0.618995 0.255254 0.390169 0.013 Uiso 1 1 calc R . . . .
C14 C -0.71229(12) 0.28673(7) 0.50877(4) 0.01104(11) Uani 1 1 d . . . . .
H14A H -0.618777 0.303644 0.554082 0.013 Uiso 1 1 calc R . . . .
H14B H -0.817648 0.372265 0.487624 0.013 Uiso 1 1 calc R . . . .
C15 C -0.88235(12) 0.15552(7) 0.54591(4) 0.01157(11) Uani 1 1 d . . . . .
H15A H -0.775254 0.070588 0.566634 0.014 Uiso 1 1 calc R . . . .
H15B H -0.972880 0.138617 0.499949 0.014 Uiso 1 1 calc R . . . .
C16 C -1.07603(12) 0.16696(7) 0.61856(4) 0.01112(11) Uani 1 1 d . . . . .
H16A H -0.987722 0.182918 0.665240 0.013 Uiso 1 1 calc R . . . .
H16B H -1.186218 0.250680 0.598385 0.013 Uiso 1 1 calc R . . . .
C17 C -1.23708(14) 0.03124(8) 0.65197(5) 0.01551(12) Uani 1 1 d . . . . .
H17A H -1.317520 0.013549 0.604185 0.019 Uiso 1 1 calc R . . . .
H17B H -1.125644 -0.051284 0.673505 0.019 Uiso 1 1 calc R . . . .
C18 C -1.44173(14) 0.03707(9) 0.72238(5) 0.01747(13) Uani 1 1 d . . . . .
H18A H -1.363953 0.050396 0.771087 0.026 Uiso 1 1 calc GR . . . .
H18B H -1.538036 -0.053037 0.739746 0.026 Uiso 1 1 calc GR . . . .
H18C H -1.554854 0.117614 0.701591 0.026 Uiso 1 1 calc GR . . . .


_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
S1 C4 1.7647(6) . ?
S1 C5 1.7782(7) . ?
O1 C9 1.3630(8) . ?
O1 C11 1.4369(8) . ?
N1 C1 1.1529(9) . ?
C1 C2 1.4394(9) . ?
C2 C3 1.3983(8) . ?
C2 C4 1.4092(9) 2_675 ?
C3 C4 1.3928(9) . ?
C5 C6 1.4008(9) . ?
C5 C10 1.3918(9) . ?
C6 C7 1.3911(10) . ?
C7 C8 1.3976(9) . ?
C8 C9 1.3982(9) . ?
C9 C10 1.3987(9) . ?
C11 C12 1.5138(9) . ?
C12 C13 1.5245(9) . ?
C13 C14 1.5274(9) . ?
C14 C15 1.5244(10) . ?
C15 C16 1.5276(9) . ?
C16 C17 1.5249(10) . ?
C17 C18 1.5235(10) . ?

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
C4 S1 C5 100.89(3) . . ?
C9 O1 C11 117.56(5) . . ?
N1 C1 C2 177.94(7) . . ?
C3 C2 C1 117.73(6) . . ?
C3 C2 C4 121.59(6) . 2_675 ?
C4 C2 C1 120.66(5) 2_675 . ?
C4 C3 C2 120.69(6) . . ?
C2 C4 S1 118.86(5) 2_675 . ?
C3 C4 S1 123.37(5) . . ?
C3 C4 C2 117.71(5) . 2_675 ?
C6 C5 S1 120.46(5) . . ?
C10 C5 S1 118.65(5) . . ?
C10 C5 C6 120.89(6) . . ?
C7 C6 C5 118.65(6) . . ?
C6 C7 C8 121.41(6) . . ?
C7 C8 C9 119.17(6) . . ?
O1 C9 C8 124.71(6) . . ?
O1 C9 C10 115.11(5) . . ?
C8 C9 C10 120.17(6) . . ?
C5 C10 C9 119.71(6) . . ?
O1 C11 C12 107.74(5) . . ?
C11 C12 C13 110.91(5) . . ?
C12 C13 C14 113.52(5) . . ?
C15 C14 C13 112.18(5) . . ?
C14 C15 C16 114.94(5) . . ?
C17 C16 C15 111.42(5) . . ?
C18 C17 C16 114.41(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_shelx_SHELXL_version_number     2016/6
####################################################################### 
# 
# 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_mnop_c8m

_database_code_depnum_ccdc_archive 'CCDC 1894901'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universit?t Duisburg-Essen'
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 N2 O2 S2'
_chemical_formula_weight         600.85

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

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

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

_cell_length_a                   9.1924(4)
_cell_length_b                   18.5092(8)
_cell_length_c                   29.8277(12)
_cell_angle_alpha                98.893(2)
_cell_angle_beta                 94.559(2)
_cell_angle_gamma                90.651(2)
_cell_volume                     4996.7(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9756
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      33.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            249294
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         33.219
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             36688
_reflns_number_gt                25911
_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(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 One of the alkyl chains is disordered over two positions. All its bond lengths
 were restrained to be equal (SADI).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+4.9628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36688
_refine_ls_number_parameters     1158
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1_1 S 0.40479(5) 0.28158(2) -0.11698(2) 0.01872(8) Uani 1 1 d . . . . .
S2_1 S 0.10046(5) 0.18489(2) 0.01620(2) 0.01789(8) Uani 1 1 d . . . . .
O1_1 O 0.48037(14) 0.13181(7) -0.10311(4) 0.0209(2) Uani 1 1 d . . . . .
O2_1 O -0.07765(14) 0.21290(7) -0.06602(4) 0.0209(2) Uani 1 1 d . . . . .
N1_1 N 0.19902(18) 0.33073(9) 0.11154(5) 0.0255(3) Uani 1 1 d . . . . .
N2_1 N 0.54925(17) 0.45548(8) -0.05596(5) 0.0220(3) Uani 1 1 d . . . . .
C1_1 C 0.34616(17) 0.29114(8) -0.06170(5) 0.0146(3) Uani 1 1 d . . . . .
C2_1 C 0.25733(17) 0.23928(8) -0.04744(5) 0.0150(3) Uani 1 1 d . . . . .
H2_1 H 0.226263 0.196632 -0.068157 0.018 Uiso 1 1 calc R U . . .
C3_1 C 0.21295(17) 0.24864(8) -0.00335(5) 0.0145(3) Uani 1 1 d . . . . .
C4_1 C 0.26203(17) 0.31161(9) 0.02756(5) 0.0155(3) Uani 1 1 d . . . . .
C5_1 C 0.34933(18) 0.36444(9) 0.01343(5) 0.0165(3) Uani 1 1 d . . . . .
H5_1 H 0.380415 0.407117 0.034117 0.020 Uiso 1 1 calc R U . . .
C6_1 C 0.39129(17) 0.35489(8) -0.03103(5) 0.0151(3) Uani 1 1 d . . . . .
C7_1 C 0.22475(18) 0.32191(9) 0.07397(5) 0.0179(3) Uani 1 1 d . . . . .
C8_1 C 0.47880(18) 0.41065(9) -0.04508(5) 0.0172(3) Uani 1 1 d . . . . .
C9_1 C 0.31613(19) 0.19912(9) -0.14399(5) 0.0169(3) Uani 1 1 d . . . . .
C10_1 C 0.36789(18) 0.13058(9) -0.13574(5) 0.0172(3) Uani 1 1 d . . . . .
C11_1 C 0.2991(2) 0.06707(9) -0.15978(6) 0.0209(3) Uani 1 1 d . . . . .
H11_1 H 0.335316 0.020526 -0.155539 0.025 Uiso 1 1 calc R U . . .
C12_1 C 0.1779(2) 0.07186(10) -0.18986(6) 0.0235(3) Uani 1 1 d . . . . .
H12_1 H 0.130773 0.028277 -0.205655 0.028 Uiso 1 1 calc R U . . .
C13_1 C 0.1243(2) 0.13891(10) -0.19729(6) 0.0227(3) Uani 1 1 d . . . . .
H13_1 H 0.039921 0.141408 -0.217506 0.027 Uiso 1 1 calc R U . . .
C14_1 C 0.1954(2) 0.20261(9) -0.17485(5) 0.0201(3) Uani 1 1 d . . . . .
H14_1 H 0.161350 0.248844 -0.180599 0.024 Uiso 1 1 calc R U . . .
C15_1 C 0.5257(2) 0.06289(10) -0.09052(6) 0.0248(4) Uani 1 1 d . . . . .
H15A_1 H 0.587009 0.037225 -0.113495 0.030 Uiso 1 1 calc R U . . .
H15B_1 H 0.439308 0.031323 -0.088740 0.030 Uiso 1 1 calc R U . . .
C16_1 C 0.6119(2) 0.07892(10) -0.04454(6) 0.0231(3) Uani 1 1 d . . . . .
H16A_1 H 0.689027 0.116182 -0.045776 0.028 Uiso 1 1 calc R U . . .
H16B_1 H 0.660460 0.033801 -0.037965 0.028 Uiso 1 1 calc R U . . .
C17_1 C 0.5182(2) 0.10623(11) -0.00619(6) 0.0277(4) Uani 1 1 d D . . . .
H17A_1 H 0.476552 0.153511 -0.011625 0.033 Uiso 0.861(4) 1 calc R U P A 1
H17B_1 H 0.435782 0.071014 -0.006972 0.033 Uiso 0.861(4) 1 calc R U P A 1
H17C_1 H 0.453782 0.066389 0.000121 0.033 Uiso 0.139(4) 1 calc R U P A 2
H17D_1 H 0.456951 0.146908 -0.013960 0.033 Uiso 0.139(4) 1 calc R U P A 2
C18_1 C 0.5969(3) 0.11651(14) 0.04024(7) 0.0199(4) Uani 0.861(4) 1 d D . P A 1
H18A_1 H 0.679109 0.151892 0.041285 0.024 Uiso 0.861(4) 1 calc R U P A 1
H18B_1 H 0.638190 0.069304 0.045959 0.024 Uiso 0.861(4) 1 calc R U P A 1
C19_1 C 0.4990(2) 0.14402(12) 0.07779(6) 0.0213(5) Uani 0.861(4) 1 d D . P A 1
H19A_1 H 0.421672 0.106618 0.078445 0.026 Uiso 0.861(4) 1 calc R U P A 1
H19B_1 H 0.450930 0.188913 0.070617 0.026 Uiso 0.861(4) 1 calc R U P A 1
C20_1 C 0.5812(2) 0.16076(12) 0.12473(7) 0.0211(4) Uani 0.861(4) 1 d D . P A 1
H20A_1 H 0.655528 0.199765 0.124430 0.025 Uiso 0.861(4) 1 calc R U P A 1
H20B_1 H 0.633032 0.116493 0.131265 0.025 Uiso 0.861(4) 1 calc R U P A 1
C21_1 C 0.4825(3) 0.18515(13) 0.16293(10) 0.0229(5) Uani 0.861(4) 1 d D . P A 1
H21A_1 H 0.544131 0.209257 0.189944 0.028 Uiso 0.861(4) 1 calc R U P A 1
H21B_1 H 0.415384 0.222206 0.153073 0.028 Uiso 0.861(4) 1 calc R U P A 1
C18'_1 C 0.6362(17) 0.1348(10) 0.0386(4) 0.029(4) Uiso 0.139(4) 1 d D . P A 2
H18C_1 H 0.684133 0.090543 0.046888 0.034 Uiso 0.139(4) 1 calc R U P A 2
H18D_1 H 0.712586 0.164043 0.027473 0.034 Uiso 0.139(4) 1 calc R U P A 2
C19'_1 C 0.5934(15) 0.1801(7) 0.0840(4) 0.028(3) Uiso 0.139(4) 1 d D . P A 2
H19C_1 H 0.682770 0.200214 0.102678 0.033 Uiso 0.139(4) 1 calc R U P A 2
H19D_1 H 0.532955 0.221593 0.077227 0.033 Uiso 0.139(4) 1 calc R U P A 2
C20'_1 C 0.5090(14) 0.1327(7) 0.1105(4) 0.022(3) Uiso 0.139(4) 1 d D . P A 2
H20C_1 H 0.573561 0.095101 0.120944 0.027 Uiso 0.139(4) 1 calc R U P A 2
H20D_1 H 0.426696 0.107313 0.090546 0.027 Uiso 0.139(4) 1 calc R U P A 2
C21'_1 C 0.450(2) 0.1804(8) 0.1520(5) 0.029(5) Uiso 0.139(4) 1 d D . P A 2
H21C_1 H 0.528555 0.210723 0.170721 0.035 Uiso 0.139(4) 1 calc R U P A 2
H21D_1 H 0.371731 0.212576 0.142489 0.035 Uiso 0.139(4) 1 calc R U P A 2
C22_1 C 0.3915(2) 0.12432(11) 0.17716(7) 0.0306(4) Uani 1 1 d D . . . .
H22A_1 H 0.328839 0.100230 0.150847 0.046 Uiso 0.861(4) 1 calc R U P A 1
H22B_1 H 0.330666 0.145240 0.201226 0.046 Uiso 0.861(4) 1 calc R U P A 1
H22C_1 H 0.456492 0.088423 0.188543 0.046 Uiso 0.861(4) 1 calc R U P A 1
H22D_1 H 0.330231 0.088546 0.155967 0.046 Uiso 0.139(4) 1 calc R U P A 2
H22E_1 H 0.332994 0.148131 0.201056 0.046 Uiso 0.139(4) 1 calc R U P A 2
H22F_1 H 0.472824 0.099363 0.190988 0.046 Uiso 0.139(4) 1 calc R U P A 2
C23_1 C 0.04858(18) 0.12151(9) -0.03343(5) 0.0167(3) Uani 1 1 d . . . . .
C24_1 C -0.04053(18) 0.14164(9) -0.06993(5) 0.0176(3) Uani 1 1 d . . . . .
C25_1 C -0.08519(19) 0.08845(10) -0.10701(6) 0.0200(3) Uani 1 1 d . . . . .
H25_1 H -0.142760 0.101622 -0.132243 0.024 Uiso 1 1 calc R U . . .
C26_1 C -0.0456(2) 0.01620(10) -0.10712(6) 0.0233(3) Uani 1 1 d . . . . .
H26_1 H -0.078392 -0.019850 -0.132248 0.028 Uiso 1 1 calc R U . . .
C27_1 C 0.0410(2) -0.00414(10) -0.07108(6) 0.0242(3) Uani 1 1 d . . . . .
H27_1 H 0.067318 -0.053698 -0.071416 0.029 Uiso 1 1 calc R U . . .
C28_1 C 0.08890(19) 0.04905(9) -0.03443(6) 0.0199(3) Uani 1 1 d . . . . .
H28_1 H 0.149640 0.035768 -0.009869 0.024 Uiso 1 1 calc R U . . .
C29_1 C -0.1605(2) 0.23619(10) -0.10432(6) 0.0232(3) Uani 1 1 d . . . . .
H29A_1 H -0.257673 0.211292 -0.109477 0.028 Uiso 1 1 calc R U . . .
H29B_1 H -0.108690 0.224050 -0.132260 0.028 Uiso 1 1 calc R U . . .
C30_1 C -0.1769(2) 0.31795(10) -0.09299(7) 0.0252(4) Uani 1 1 d . . . . .
H30A_1 H -0.232361 0.328656 -0.065691 0.030 Uiso 1 1 calc R U . . .
H30B_1 H -0.234520 0.335272 -0.118555 0.030 Uiso 1 1 calc R U . . .
C31_1 C -0.0316(2) 0.36035(10) -0.08401(7) 0.0261(4) Uani 1 1 d . . . . .
H31A_1 H 0.020356 0.347595 -0.056042 0.031 Uiso 1 1 calc R U . . .
H31B_1 H 0.029012 0.344644 -0.109596 0.031 Uiso 1 1 calc R U . . .
C32_1 C -0.0462(2) 0.44292(10) -0.07845(7) 0.0274(4) Uani 1 1 d . . . . .
H32A_1 H -0.114567 0.458441 -0.054958 0.033 Uiso 1 1 calc R U . . .
H32B_1 H -0.088102 0.456523 -0.107518 0.033 Uiso 1 1 calc R U . . .
C33_1 C 0.1001(2) 0.48327(10) -0.06472(7) 0.0264(4) Uani 1 1 d . . . . .
H33A_1 H 0.138691 0.471312 -0.034868 0.032 Uiso 1 1 calc R U . . .
H33B_1 H 0.169732 0.464881 -0.087254 0.032 Uiso 1 1 calc R U . . .
C34_1 C 0.0942(2) 0.56605(10) -0.06128(7) 0.0273(4) Uani 1 1 d . . . . .
H34A_1 H 0.063448 0.578548 -0.091664 0.033 Uiso 1 1 calc R U . . .
H34B_1 H 0.019826 0.584499 -0.040376 0.033 Uiso 1 1 calc R U . . .
C35_1 C 0.2396(2) 0.60400(11) -0.04423(7) 0.0295(4) Uani 1 1 d . . . . .
H35A_1 H 0.314900 0.582934 -0.064023 0.035 Uiso 1 1 calc R U . . .
H35B_1 H 0.266996 0.593684 -0.013120 0.035 Uiso 1 1 calc R U . . .
C36_1 C 0.2401(3) 0.68622(12) -0.04314(9) 0.0397(5) Uani 1 1 d . . . . .
H36A_1 H 0.219097 0.697101 -0.074093 0.060 Uiso 1 1 calc R U . . .
H36B_1 H 0.336248 0.706992 -0.030815 0.060 Uiso 1 1 calc R U . . .
H36C_1 H 0.165443 0.707693 -0.023799 0.060 Uiso 1 1 calc R U . . .
S1_2 S 0.42285(5) 0.52011(2) 0.34812(2) 0.01881(8) Uani 1 1 d . . . . .
S2_2 S 0.76871(5) 0.60647(2) 0.22156(2) 0.01719(8) Uani 1 1 d . . . . .
O1_2 O 0.26024(14) 0.53462(7) 0.26026(4) 0.0213(2) Uani 1 1 d . . . . .
O2_2 O 0.84216(14) 0.46204(7) 0.24462(4) 0.0210(2) Uani 1 1 d . . . . .
N1_2 N 0.92654(17) 0.77596(8) 0.28514(5) 0.0229(3) Uani 1 1 d . . . . .
N2_2 N 0.50130(17) 0.66735(9) 0.44236(5) 0.0239(3) Uani 1 1 d . . . . .
C1_2 C 0.54536(17) 0.58137(8) 0.33051(5) 0.0140(3) Uani 1 1 d . . . . .
C2_2 C 0.59966(16) 0.56941(8) 0.28775(5) 0.0139(3) Uani 1 1 d . . . . .
H2_2 H 0.568715 0.527018 0.266794 0.017 Uiso 1 1 calc R U . . .
C3_2 C 0.69852(16) 0.61867(8) 0.27532(5) 0.0129(3) Uani 1 1 d . . . . .
C4_2 C 0.74419(17) 0.68180(8) 0.30655(5) 0.0141(3) Uani 1 1 d . . . . .
C5_2 C 0.68970(17) 0.69453(8) 0.34921(5) 0.0157(3) Uani 1 1 d . . . . .
H5_2 H 0.719556 0.737279 0.370014 0.019 Uiso 1 1 calc R U . . .
C6_2 C 0.59128(17) 0.64454(8) 0.36144(5) 0.0149(3) Uani 1 1 d . . . . .
C7_2 C 0.84509(18) 0.73403(8) 0.29445(5) 0.0165(3) Uani 1 1 d . . . . .
C8_2 C 0.53958(18) 0.65750(9) 0.40623(5) 0.0178(3) Uani 1 1 d . . . . .
C9_2 C 0.38875(18) 0.45177(9) 0.29977(5) 0.0172(3) Uani 1 1 d . . . . .
C10_2 C 0.30285(18) 0.46518(9) 0.26085(5) 0.0177(3) Uani 1 1 d . . . . .
C11_2 C 0.26714(19) 0.40723(10) 0.22551(6) 0.0225(3) Uani 1 1 d . . . . .
H11_2 H 0.210197 0.415579 0.198885 0.027 Uiso 1 1 calc R U . . .
C12_2 C 0.3151(2) 0.33753(10) 0.22946(7) 0.0265(4) Uani 1 1 d . . . . .
H12_2 H 0.289374 0.298296 0.205512 0.032 Uiso 1 1 calc R U . . .
C13_2 C 0.3996(2) 0.32411(10) 0.26761(7) 0.0265(4) Uani 1 1 d . . . . .
H13_2 H 0.431741 0.276100 0.269855 0.032 Uiso 1 1 calc R U . . .
C14_2 C 0.43721(19) 0.38156(9) 0.30267(6) 0.0209(3) Uani 1 1 d . . . . .
H14_2 H 0.496395 0.372808 0.328779 0.025 Uiso 1 1 calc R U . . .
C15_2 C 0.1868(2) 0.55202(11) 0.21873(6) 0.0247(4) Uani 1 1 d . . . . .
H15A_2 H 0.089088 0.527718 0.213083 0.030 Uiso 1 1 calc R U . . .
H15B_2 H 0.244032 0.534996 0.192533 0.030 Uiso 1 1 calc R U . . .
C16_2 C 0.1725(2) 0.63387(11) 0.22456(7) 0.0271(4) Uani 1 1 d . . . . .
H16A_2 H 0.110163 0.649462 0.249730 0.032 Uiso 1 1 calc R U . . .
H16B_2 H 0.123212 0.647293 0.196380 0.032 Uiso 1 1 calc R U . . .
C17_2 C 0.3189(2) 0.67476(11) 0.23480(8) 0.0292(4) Uani 1 1 d . . . . .
H17A_2 H 0.366578 0.662142 0.263432 0.035 Uiso 1 1 calc R U . . .
H17B_2 H 0.382074 0.657671 0.210101 0.035 Uiso 1 1 calc R U . . .
C18_2 C 0.3089(2) 0.75737(11) 0.23949(7) 0.0291(4) Uani 1 1 d . . . . .
H18A_2 H 0.279948 0.771013 0.209280 0.035 Uiso 1 1 calc R U . . .
H18B_2 H 0.232107 0.773943 0.259957 0.035 Uiso 1 1 calc R U . . .
C19_2 C 0.4523(2) 0.79603(10) 0.25832(7) 0.0284(4) Uani 1 1 d . . . . .
H19A_2 H 0.528741 0.778601 0.237937 0.034 Uiso 1 1 calc R U . . .
H19B_2 H 0.480424 0.782120 0.288503 0.034 Uiso 1 1 calc R U . . .
C20_2 C 0.4485(2) 0.87890(11) 0.26335(7) 0.0289(4) Uani 1 1 d . . . . .
H20A_2 H 0.432228 0.893271 0.232754 0.035 Uiso 1 1 calc R U . . .
H20B_2 H 0.364977 0.896164 0.280817 0.035 Uiso 1 1 calc R U . . .
C21_2 C 0.5876(2) 0.91636(11) 0.28719(8) 0.0310(4) Uani 1 1 d . . . . .
H21A_2 H 0.601449 0.903480 0.318227 0.037 Uiso 1 1 calc R U . . .
H21B_2 H 0.671381 0.897357 0.270437 0.037 Uiso 1 1 calc R U . . .
C22_2 C 0.5880(3) 0.99899(11) 0.29076(8) 0.0357(5) Uani 1 1 d . . . . .
H22A_2 H 0.679408 1.019614 0.307118 0.054 Uiso 1 1 calc R U . . .
H22B_2 H 0.505360 1.018374 0.307324 0.054 Uiso 1 1 calc R U . . .
H22C_2 H 0.579364 1.012365 0.260144 0.054 Uiso 1 1 calc R U . . .
C23_2 C 0.68921(18) 0.52128(8) 0.19559(5) 0.0163(3) Uani 1 1 d . . . . .
C24_2 C 0.73839(18) 0.45547(9) 0.20917(5) 0.0175(3) Uani 1 1 d . . . . .
C25_2 C 0.6750(2) 0.38915(9) 0.18681(6) 0.0213(3) Uani 1 1 d . . . . .
H25_2 H 0.708453 0.344263 0.195074 0.026 Uiso 1 1 calc R U . . .
C26_2 C 0.5640(2) 0.38893(10) 0.15274(6) 0.0239(4) Uani 1 1 d . . . . .
H26_2 H 0.520989 0.343646 0.138021 0.029 Uiso 1 1 calc R U . . .
C27_2 C 0.5141(2) 0.45347(10) 0.13965(6) 0.0240(4) Uani 1 1 d . . . . .
H27_2 H 0.437147 0.452586 0.116336 0.029 Uiso 1 1 calc R U . . .
C28_2 C 0.5781(2) 0.51961(9) 0.16105(5) 0.0205(3) Uani 1 1 d . . . . .
H28_2 H 0.545527 0.564068 0.151948 0.025 Uiso 1 1 calc R U . . .
C29_2 C 0.8810(2) 0.39688(10) 0.26306(6) 0.0246(4) Uani 1 1 d . . . . .
H29A_2 H 0.936564 0.364209 0.241482 0.030 Uiso 1 1 calc R U . . .
H29B_2 H 0.792092 0.370127 0.268739 0.030 Uiso 1 1 calc R U . . .
C30_2 C 0.9737(2) 0.42083(11) 0.30725(6) 0.0261(4) Uani 1 1 d . . . . .
H30A_2 H 1.055686 0.452152 0.301237 0.031 Uiso 1 1 calc R U . . .
H30B_2 H 1.015823 0.376987 0.318031 0.031 Uiso 1 1 calc R U . . .
C31_2 C 0.89121(19) 0.46266(10) 0.34494(6) 0.0225(3) Uani 1 1 d . . . . .
H31A_2 H 0.813589 0.430323 0.352696 0.027 Uiso 1 1 calc R U . . .
H31B_2 H 0.843661 0.504884 0.333690 0.027 Uiso 1 1 calc R U . . .
C32_2 C 0.9902(2) 0.49015(11) 0.38772(6) 0.0249(4) Uani 1 1 d . . . . .
H32A_2 H 1.066038 0.523456 0.379926 0.030 Uiso 1 1 calc R U . . .
H32B_2 H 1.040281 0.447919 0.398146 0.030 Uiso 1 1 calc R U . . .
C33_2 C 0.9105(2) 0.53046(10) 0.42693(6) 0.0239(3) Uani 1 1 d . . . . .
H33A_2 H 0.982931 0.559452 0.449079 0.029 Uiso 1 1 calc R U . . .
H33B_2 H 0.842315 0.565101 0.414773 0.029 Uiso 1 1 calc R U . . .
C34_2 C 0.8251(2) 0.48027(10) 0.45175(6) 0.0236(3) Uani 1 1 d . . . . .
H34A_2 H 0.892231 0.444049 0.462638 0.028 Uiso 1 1 calc R U . . .
H34B_2 H 0.749200 0.453119 0.429998 0.028 Uiso 1 1 calc R U . . .
C35_2 C 0.7525(2) 0.52069(10) 0.49210(6) 0.0255(4) Uani 1 1 d . . . . .
H35A_2 H 0.826926 0.551398 0.512512 0.031 Uiso 1 1 calc R U . . .
H35B_2 H 0.678597 0.553592 0.480897 0.031 Uiso 1 1 calc R U . . .
C36_2 C 0.6790(2) 0.46953(12) 0.51917(7) 0.0315(4) Uani 1 1 d . . . . .
H36A_2 H 0.631690 0.498394 0.544072 0.047 Uiso 1 1 calc R U . . .
H36B_2 H 0.752455 0.438549 0.531766 0.047 Uiso 1 1 calc R U . . .
H36C_2 H 0.605633 0.438672 0.499130 0.047 Uiso 1 1 calc R U . . .
S1_3 S -0.05669(4) 0.05308(2) 0.44390(2) 0.01565(7) Uani 1 1 d . . . . .
S2_3 S 0.26573(4) 0.14495(2) 0.31393(2) 0.01689(8) Uani 1 1 d . . . . .
O1_3 O -0.12685(13) 0.20124(6) 0.42387(4) 0.0188(2) Uani 1 1 d . . . . .
O2_3 O 0.43974(13) 0.12087(7) 0.39740(4) 0.0197(2) Uani 1 1 d . . . . .
N1_3 N 0.18971(17) -0.00511(8) 0.22019(5) 0.0226(3) Uani 1 1 d . . . . .
N2_3 N -0.19521(18) -0.12242(9) 0.38446(5) 0.0253(3) Uani 1 1 d . . . . .
C1_3 C 0.01021(16) 0.04067(8) 0.38980(5) 0.0131(3) Uani 1 1 d . . . . .
C2_3 C 0.10181(17) 0.09193(8) 0.37586(5) 0.0138(3) Uani 1 1 d . . . . .
H2_3 H 0.130069 0.135407 0.396206 0.017 Uiso 1 1 calc R U . . .
C3_3 C 0.15270(16) 0.08053(8) 0.33262(5) 0.0131(3) Uani 1 1 d . . . . .
C4_3 C 0.10968(17) 0.01592(8) 0.30243(5) 0.0141(3) Uani 1 1 d . . . . .
C5_3 C 0.01998(17) -0.03620(8) 0.31623(5) 0.0156(3) Uani 1 1 d . . . . .
H5_3 H -0.007121 -0.080002 0.296048 0.019 Uiso 1 1 calc R U . . .
C6_3 C -0.03017(17) -0.02423(8) 0.35963(5) 0.0145(3) Uani 1 1 d . . . . .
C7_3 C 0.15628(18) 0.00422(9) 0.25689(5) 0.0165(3) Uani 1 1 d . . . . .
C8_3 C -0.12173(18) -0.07895(9) 0.37354(5) 0.0176(3) Uani 1 1 d . . . . .
C9_3 C 0.02728(17) 0.13719(8) 0.47026(5) 0.0152(3) Uani 1 1 d . . . . .
C10_3 C -0.02083(17) 0.20455(9) 0.45856(5) 0.0155(3) Uani 1 1 d . . . . .
C11_3 C 0.04534(19) 0.26941(9) 0.48176(6) 0.0188(3) Uani 1 1 d . . . . .
H11_3 H 0.013190 0.315172 0.474579 0.023 Uiso 1 1 calc R U . . .
C12_3 C 0.15820(19) 0.26707(9) 0.51537(6) 0.0209(3) Uani 1 1 d . . . . .
H12_3 H 0.203067 0.311444 0.530838 0.025 Uiso 1 1 calc R U . . .
C13_3 C 0.20621(19) 0.20108(10) 0.52664(6) 0.0203(3) Uani 1 1 d . . . . .
H13_3 H 0.284174 0.200095 0.549426 0.024 Uiso 1 1 calc R U . . .
C14_3 C 0.13918(18) 0.13610(9) 0.50427(5) 0.0175(3) Uani 1 1 d . . . . .
H14_3 H 0.170250 0.090706 0.512347 0.021 Uiso 1 1 calc R U . . .
C15_3 C -0.1641(2) 0.26878(9) 0.40788(6) 0.0224(3) Uani 1 1 d . . . . .
H15A_3 H -0.074660 0.295490 0.402661 0.027 Uiso 1 1 calc R U . . .
H15B_3 H -0.217432 0.300318 0.430683 0.027 Uiso 1 1 calc R U . . .
C16_3 C -0.2595(2) 0.24936(10) 0.36379(6) 0.0227(3) Uani 1 1 d . . . . .
H16A_3 H -0.296845 0.294958 0.354097 0.027 Uiso 1 1 calc R U . . .
H16B_3 H -0.344497 0.219611 0.369319 0.027 Uiso 1 1 calc R U . . .
C17_3 C -0.18070(19) 0.20731(10) 0.32551(6) 0.0226(3) Uani 1 1 d . . . . .
H17A_3 H -0.138721 0.162972 0.335680 0.027 Uiso 1 1 calc R U . . .
H17B_3 H -0.099078 0.238096 0.318653 0.027 Uiso 1 1 calc R U . . .
C18_3 C -0.28102(19) 0.18473(10) 0.28221(6) 0.0222(3) Uani 1 1 d . . . . .
H18A_3 H -0.322128 0.229217 0.271988 0.027 Uiso 1 1 calc R U . . .
H18B_3 H -0.363308 0.154603 0.289293 0.027 Uiso 1 1 calc R U . . .
C19_3 C -0.2044(2) 0.14151(10) 0.24335(6) 0.0231(3) Uani 1 1 d . . . . .
H19A_3 H -0.138749 0.106180 0.255874 0.028 Uiso 1 1 calc R U . . .
H19B_3 H -0.278690 0.113213 0.221531 0.028 Uiso 1 1 calc R U . . .
C20_3 C -0.1155(2) 0.18954(10) 0.21787(6) 0.0234(3) Uani 1 1 d . . . . .
H20A_3 H -0.181146 0.224722 0.205177 0.028 Uiso 1 1 calc R U . . .
H20B_3 H -0.041349 0.217972 0.239662 0.028 Uiso 1 1 calc R U . . .
C21_3 C -0.0392(2) 0.14603(10) 0.17939(6) 0.0256(4) Uani 1 1 d . . . . .
H21A_3 H 0.040695 0.118438 0.192590 0.031 Uiso 1 1 calc R U . . .
H21B_3 H -0.109743 0.110085 0.161191 0.031 Uiso 1 1 calc R U . . .
C22_3 C 0.0236(2) 0.19365(12) 0.14808(7) 0.0318(4) Uani 1 1 d . . . . .
H22A_3 H 0.075023 0.162987 0.124895 0.048 Uiso 1 1 calc R U . . .
H22B_3 H 0.092051 0.230086 0.165944 0.048 Uiso 1 1 calc R U . . .
H22C_3 H -0.055712 0.218572 0.133228 0.048 Uiso 1 1 calc R U . . .
C23_3 C 0.30859(17) 0.20937(9) 0.36373(5) 0.0154(3) Uani 1 1 d . . . . .
C24_3 C 0.39963(17) 0.19156(9) 0.40059(5) 0.0166(3) Uani 1 1 d . . . . .
C25_3 C 0.44083(19) 0.24620(10) 0.43747(6) 0.0210(3) Uani 1 1 d . . . . .
H25_3 H 0.501810 0.234939 0.462566 0.025 Uiso 1 1 calc R U . . .
C26_3 C 0.3925(2) 0.31673(10) 0.43729(6) 0.0247(4) Uani 1 1 d . . . . .
H26_3 H 0.421717 0.353660 0.462309 0.030 Uiso 1 1 calc R U . . .
C27_3 C 0.3022(2) 0.33451(10) 0.40126(7) 0.0251(4) Uani 1 1 d . . . . .
H27_3 H 0.269707 0.383111 0.401586 0.030 Uiso 1 1 calc R U . . .
C28_3 C 0.25996(19) 0.28035(9) 0.36469(6) 0.0201(3) Uani 1 1 d . . . . .
H28_3 H 0.197152 0.291981 0.340084 0.024 Uiso 1 1 calc R U . . .
C29_3 C 0.5343(2) 0.09972(10) 0.43404(6) 0.0245(4) Uani 1 1 d . . . . .
H29A_3 H 0.497089 0.118229 0.463810 0.029 Uiso 1 1 calc R U . . .
H29B_3 H 0.634255 0.120056 0.433720 0.029 Uiso 1 1 calc R U . . .
C30_3 C 0.53548(19) 0.01722(10) 0.42643(7) 0.0248(4) Uani 1 1 d . . . . .
H30A_3 H 0.614006 0.000751 0.446930 0.030 Uiso 1 1 calc R U . . .
H30B_3 H 0.556927 -0.000595 0.394664 0.030 Uiso 1 1 calc R U . . .
C31_3 C 0.3897(2) -0.01580(10) 0.43531(7) 0.0259(4) Uani 1 1 d . . . . .
H31A_3 H 0.370566 0.001626 0.467336 0.031 Uiso 1 1 calc R U . . .
H31B_3 H 0.311663 0.002890 0.415650 0.031 Uiso 1 1 calc R U . . .
C32_3 C 0.3796(2) -0.09881(10) 0.42700(7) 0.0248(4) Uani 1 1 d . . . . .
H32A_3 H 0.460400 -0.118480 0.445155 0.030 Uiso 1 1 calc R U . . .
H32B_3 H 0.389838 -0.117005 0.394424 0.030 Uiso 1 1 calc R U . . .
C33_3 C 0.2329(2) -0.12591(11) 0.44023(8) 0.0295(4) Uani 1 1 d . . . . .
H33A_3 H 0.226836 -0.109253 0.473192 0.035 Uiso 1 1 calc R U . . .
H33B_3 H 0.153635 -0.102261 0.423763 0.035 Uiso 1 1 calc R U . . .
C34_3 C 0.2048(2) -0.20844(11) 0.43061(7) 0.0294(4) Uani 1 1 d . . . . .
H34A_3 H 0.282217 -0.232292 0.447672 0.035 Uiso 1 1 calc R U . . .
H34B_3 H 0.110515 -0.219541 0.442286 0.035 Uiso 1 1 calc R U . . .
C35_3 C 0.2003(3) -0.24149(12) 0.38058(8) 0.0365(5) Uani 1 1 d . . . . .
H35A_3 H 0.300098 -0.240448 0.370355 0.044 Uiso 1 1 calc R U . . .
H35B_3 H 0.138042 -0.211521 0.362411 0.044 Uiso 1 1 calc R U . . .
C36_3 C 0.1404(3) -0.32094(13) 0.37189(9) 0.0429(5) Uani 1 1 d . . . . .
H36A_3 H 0.143999 -0.341131 0.339640 0.064 Uiso 1 1 calc R U . . .
H36B_3 H 0.039136 -0.321788 0.379937 0.064 Uiso 1 1 calc R U . . .
H36C_3 H 0.199892 -0.350444 0.390579 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1_1 C1_1 1.7588(16) . ?
S1_1 C9_1 1.7693(16) . ?
S2_1 C3_1 1.7557(16) . ?
S2_1 C23_1 1.7701(16) . ?
O1_1 C10_1 1.360(2) . ?
O1_1 C15_1 1.441(2) . ?
O2_1 C24_1 1.356(2) . ?
O2_1 C29_1 1.447(2) . ?
N1_1 C7_1 1.151(2) . ?
N2_1 C8_1 1.148(2) . ?
C1_1 C2_1 1.390(2) . ?
C1_1 C6_1 1.413(2) . ?
C2_1 C3_1 1.394(2) . ?
C3_1 C4_1 1.415(2) . ?
C4_1 C5_1 1.393(2) . ?
C4_1 C7_1 1.437(2) . ?
C5_1 C6_1 1.396(2) . ?
C6_1 C8_1 1.434(2) . ?
C9_1 C14_1 1.393(2) . ?
C9_1 C10_1 1.410(2) . ?
C10_1 C11_1 1.395(2) . ?
C11_1 C12_1 1.386(3) . ?
C12_1 C13_1 1.383(3) . ?
C13_1 C14_1 1.391(2) . ?
C15_1 C16_1 1.515(3) . ?
C16_1 C17_1 1.515(2) . ?
C17_1 C18_1 1.495(3) . ?
C17_1 C18'_1 1.667(11) . ?
C18_1 C19_1 1.522(3) . ?
C19_1 C20_1 1.523(3) . ?
C20_1 C21_1 1.530(3) . ?
C21_1 C22_1 1.527(3) . ?
C18'_1 C19'_1 1.560(12) . ?
C19'_1 C20'_1 1.514(12) . ?
C20'_1 C21'_1 1.547(13) . ?
C21'_1 C22_1 1.489(13) . ?
C23_1 C28_1 1.392(2) . ?
C23_1 C24_1 1.409(2) . ?
C24_1 C25_1 1.394(2) . ?
C25_1 C26_1 1.389(3) . ?
C26_1 C27_1 1.388(3) . ?
C27_1 C28_1 1.393(2) . ?
C29_1 C30_1 1.511(3) . ?
C30_1 C31_1 1.525(3) . ?
C31_1 C32_1 1.520(3) . ?
C32_1 C33_1 1.526(3) . ?
C33_1 C34_1 1.522(3) . ?
C34_1 C35_1 1.516(3) . ?
C35_1 C36_1 1.517(3) . ?
S1_2 C1_2 1.7547(16) . ?
S1_2 C9_2 1.7700(16) . ?
S2_2 C3_2 1.7591(15) . ?
S2_2 C23_2 1.7683(16) . ?
O1_2 C10_2 1.350(2) . ?
O1_2 C15_2 1.445(2) . ?
O2_2 C24_2 1.356(2) . ?
O2_2 C29_2 1.438(2) . ?
N1_2 C7_2 1.152(2) . ?
N2_2 C8_2 1.149(2) . ?
C1_2 C2_2 1.393(2) . ?
C1_2 C6_2 1.411(2) . ?
C2_2 C3_2 1.391(2) . ?
C3_2 C4_2 1.414(2) . ?
C4_2 C5_2 1.392(2) . ?
C4_2 C7_2 1.437(2) . ?
C5_2 C6_2 1.395(2) . ?
C6_2 C8_2 1.440(2) . ?
C9_2 C14_2 1.392(2) . ?
C9_2 C10_2 1.407(2) . ?
C10_2 C11_2 1.399(2) . ?
C11_2 C12_2 1.387(3) . ?
C12_2 C13_2 1.383(3) . ?
C13_2 C14_2 1.391(3) . ?
C15_2 C16_2 1.506(3) . ?
C16_2 C17_2 1.523(3) . ?
C17_2 C18_2 1.518(3) . ?
C18_2 C19_2 1.517(3) . ?
C19_2 C20_2 1.519(3) . ?
C20_2 C21_2 1.518(3) . ?
C21_2 C22_2 1.517(3) . ?
C23_2 C28_2 1.388(2) . ?
C23_2 C24_2 1.410(2) . ?
C24_2 C25_2 1.400(2) . ?
C25_2 C26_2 1.382(3) . ?
C26_2 C27_2 1.385(3) . ?
C27_2 C28_2 1.391(2) . ?
C29_2 C30_2 1.514(3) . ?
C30_2 C31_2 1.522(3) . ?
C31_2 C32_2 1.523(3) . ?
C32_2 C33_2 1.530(3) . ?
C33_2 C34_2 1.521(3) . ?
C34_2 C35_2 1.522(3) . ?
C35_2 C36_2 1.521(3) . ?
S1_3 C1_3 1.7554(15) . ?
S1_3 C9_3 1.7707(16) . ?
S2_3 C3_3 1.7553(16) . ?
S2_3 C23_3 1.7696(16) . ?
O1_3 C10_3 1.3575(19) . ?
O1_3 C15_3 1.441(2) . ?
O2_3 C24_3 1.355(2) . ?
O2_3 C29_3 1.447(2) . ?
N1_3 C7_3 1.148(2) . ?
N2_3 C8_3 1.146(2) . ?
C1_3 C2_3 1.393(2) . ?
C1_3 C6_3 1.412(2) . ?
C2_3 C3_3 1.393(2) . ?
C3_3 C4_3 1.413(2) . ?
C4_3 C5_3 1.392(2) . ?
C4_3 C7_3 1.442(2) . ?
C5_3 C6_3 1.395(2) . ?
C6_3 C8_3 1.440(2) . ?
C9_3 C14_3 1.389(2) . ?
C9_3 C10_3 1.412(2) . ?
C10_3 C11_3 1.396(2) . ?
C11_3 C12_3 1.390(2) . ?
C12_3 C13_3 1.384(2) . ?
C13_3 C14_3 1.393(2) . ?
C15_3 C16_3 1.513(2) . ?
C16_3 C17_3 1.518(2) . ?
C17_3 C18_3 1.526(2) . ?
C18_3 C19_3 1.528(3) . ?
C19_3 C20_3 1.525(3) . ?
C20_3 C21_3 1.521(3) . ?
C21_3 C22_3 1.520(3) . ?
C23_3 C28_3 1.389(2) . ?
C23_3 C24_3 1.411(2) . ?
C24_3 C25_3 1.399(2) . ?
C25_3 C26_3 1.384(3) . ?
C26_3 C27_3 1.388(3) . ?
C27_3 C28_3 1.390(2) . ?
C29_3 C30_3 1.509(3) . ?
C30_3 C31_3 1.525(3) . ?
C31_3 C32_3 1.519(3) . ?
C32_3 C33_3 1.536(3) . ?
C33_3 C34_3 1.525(3) . ?
C34_3 C35_3 1.520(3) . ?
C35_3 C36_3 1.541(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
C1_1 S1_1 C9_1 102.69(7) . . ?
C3_1 S2_1 C23_1 103.58(7) . . ?
C10_1 O1_1 C15_1 117.64(13) . . ?
C24_1 O2_1 C29_1 117.63(13) . . ?
C2_1 C1_1 C6_1 119.36(14) . . ?
C2_1 C1_1 S1_1 122.84(12) . . ?
C6_1 C1_1 S1_1 117.80(12) . . ?
C1_1 C2_1 C3_1 121.29(14) . . ?
C2_1 C3_1 C4_1 118.99(14) . . ?
C2_1 C3_1 S2_1 122.99(12) . . ?
C4_1 C3_1 S2_1 118.01(12) . . ?
C5_1 C4_1 C3_1 120.17(14) . . ?
C5_1 C4_1 C7_1 118.87(14) . . ?
C3_1 C4_1 C7_1 120.96(14) . . ?
C4_1 C5_1 C6_1 120.23(14) . . ?
C5_1 C6_1 C1_1 119.91(14) . . ?
C5_1 C6_1 C8_1 119.26(14) . . ?
C1_1 C6_1 C8_1 120.83(14) . . ?
N1_1 C7_1 C4_1 178.03(19) . . ?
N2_1 C8_1 C6_1 179.43(18) . . ?
C14_1 C9_1 C10_1 119.91(15) . . ?
C14_1 C9_1 S1_1 118.84(13) . . ?
C10_1 C9_1 S1_1 121.22(13) . . ?
O1_1 C10_1 C11_1 124.60(15) . . ?
O1_1 C10_1 C9_1 116.33(14) . . ?
C11_1 C10_1 C9_1 119.03(15) . . ?
C12_1 C11_1 C10_1 120.02(16) . . ?
C13_1 C12_1 C11_1 121.23(16) . . ?
C12_1 C13_1 C14_1 119.25(16) . . ?
C13_1 C14_1 C9_1 120.48(16) . . ?
O1_1 C15_1 C16_1 107.62(14) . . ?
C15_1 C16_1 C17_1 112.98(15) . . ?
C18_1 C17_1 C16_1 114.58(17) . . ?
C16_1 C17_1 C18'_1 105.0(6) . . ?
C17_1 C18_1 C19_1 112.97(18) . . ?
C18_1 C19_1 C20_1 113.23(17) . . ?
C19_1 C20_1 C21_1 113.51(19) . . ?
C22_1 C21_1 C20_1 115.41(19) . . ?
C19'_1 C18'_1 C17_1 124.1(11) . . ?
C20'_1 C19'_1 C18'_1 110.7(11) . . ?
C19'_1 C20'_1 C21'_1 110.0(10) . . ?
C22_1 C21'_1 C20'_1 102.1(10) . . ?
C28_1 C23_1 C24_1 119.94(15) . . ?
C28_1 C23_1 S2_1 118.30(13) . . ?
C24_1 C23_1 S2_1 121.59(13) . . ?
O2_1 C24_1 C25_1 124.40(15) . . ?
O2_1 C24_1 C23_1 116.45(14) . . ?
C25_1 C24_1 C23_1 119.15(16) . . ?
C26_1 C25_1 C24_1 120.11(16) . . ?
C27_1 C26_1 C25_1 121.02(16) . . ?
C26_1 C27_1 C28_1 119.14(17) . . ?
C23_1 C28_1 C27_1 120.62(16) . . ?
O2_1 C29_1 C30_1 107.20(14) . . ?
C29_1 C30_1 C31_1 113.51(15) . . ?
C32_1 C31_1 C30_1 114.03(15) . . ?
C31_1 C32_1 C33_1 112.22(15) . . ?
C34_1 C33_1 C32_1 114.75(15) . . ?
C35_1 C34_1 C33_1 112.77(16) . . ?
C34_1 C35_1 C36_1 114.20(17) . . ?
C1_2 S1_2 C9_2 103.85(7) . . ?
C3_2 S2_2 C23_2 102.35(7) . . ?
C10_2 O1_2 C15_2 118.11(13) . . ?
C24_2 O2_2 C29_2 117.58(13) . . ?
C2_2 C1_2 C6_2 119.30(14) . . ?
C2_2 C1_2 S1_2 122.63(12) . . ?
C6_2 C1_2 S1_2 118.06(12) . . ?
C3_2 C2_2 C1_2 120.93(14) . . ?
C2_2 C3_2 C4_2 119.42(14) . . ?
C2_2 C3_2 S2_2 122.62(11) . . ?
C4_2 C3_2 S2_2 117.96(11) . . ?
C5_2 C4_2 C3_2 120.09(14) . . ?
C5_2 C4_2 C7_2 119.27(14) . . ?
C3_2 C4_2 C7_2 120.62(14) . . ?
C4_2 C5_2 C6_2 120.02(14) . . ?
C5_2 C6_2 C1_2 120.23(14) . . ?
C5_2 C6_2 C8_2 119.22(14) . . ?
C1_2 C6_2 C8_2 120.54(14) . . ?
N1_2 C7_2 C4_2 179.40(18) . . ?
N2_2 C8_2 C6_2 178.46(19) . . ?
C14_2 C9_2 C10_2 119.94(15) . . ?
C14_2 C9_2 S1_2 118.15(13) . . ?
C10_2 C9_2 S1_2 121.62(13) . . ?
O1_2 C10_2 C11_2 124.07(16) . . ?
O1_2 C10_2 C9_2 116.77(14) . . ?
C11_2 C10_2 C9_2 119.16(16) . . ?
C12_2 C11_2 C10_2 119.82(17) . . ?
C13_2 C12_2 C11_2 121.22(16) . . ?
C12_2 C13_2 C14_2 119.37(17) . . ?
C13_2 C14_2 C9_2 120.48(17) . . ?
O1_2 C15_2 C16_2 107.40(15) . . ?
C15_2 C16_2 C17_2 112.93(16) . . ?
C18_2 C17_2 C16_2 114.31(16) . . ?
C19_2 C18_2 C17_2 112.18(16) . . ?
C18_2 C19_2 C20_2 114.31(16) . . ?
C21_2 C20_2 C19_2 113.11(16) . . ?
C22_2 C21_2 C20_2 113.77(17) . . ?
C28_2 C23_2 C24_2 119.96(15) . . ?
C28_2 C23_2 S2_2 119.18(13) . . ?
C24_2 C23_2 S2_2 120.86(13) . . ?
O2_2 C24_2 C25_2 124.77(15) . . ?
O2_2 C24_2 C23_2 116.28(14) . . ?
C25_2 C24_2 C23_2 118.90(15) . . ?
C26_2 C25_2 C24_2 120.06(16) . . ?
C25_2 C26_2 C27_2 121.24(16) . . ?
C26_2 C27_2 C28_2 119.19(17) . . ?
C23_2 C28_2 C27_2 120.63(16) . . ?
O2_2 C29_2 C30_2 107.03(15) . . ?
C29_2 C30_2 C31_2 114.17(15) . . ?
C30_2 C31_2 C32_2 112.55(15) . . ?
C31_2 C32_2 C33_2 114.12(15) . . ?
C34_2 C33_2 C32_2 113.95(15) . . ?
C33_2 C34_2 C35_2 113.45(15) . . ?
C36_2 C35_2 C34_2 112.98(16) . . ?
C1_3 S1_3 C9_3 102.70(7) . . ?
C3_3 S2_3 C23_3 103.17(7) . . ?
C10_3 O1_3 C15_3 117.23(13) . . ?
C24_3 O2_3 C29_3 118.43(13) . . ?
C2_3 C1_3 C6_3 119.21(14) . . ?
C2_3 C1_3 S1_3 122.57(11) . . ?
C6_3 C1_3 S1_3 118.22(12) . . ?
C1_3 C2_3 C3_3 121.16(14) . . ?
C2_3 C3_3 C4_3 119.15(14) . . ?
C2_3 C3_3 S2_3 122.01(11) . . ?
C4_3 C3_3 S2_3 118.82(11) . . ?
C5_3 C4_3 C3_3 120.19(14) . . ?
C5_3 C4_3 C7_3 119.63(14) . . ?
C3_3 C4_3 C7_3 120.17(14) . . ?
C4_3 C5_3 C6_3 120.14(14) . . ?
C5_3 C6_3 C1_3 120.14(14) . . ?
C5_3 C6_3 C8_3 119.47(14) . . ?
C1_3 C6_3 C8_3 120.39(14) . . ?
N1_3 C7_3 C4_3 178.24(18) . . ?
N2_3 C8_3 C6_3 179.6(2) . . ?
C14_3 C9_3 C10_3 120.03(14) . . ?
C14_3 C9_3 S1_3 118.51(12) . . ?
C10_3 C9_3 S1_3 121.42(12) . . ?
O1_3 C10_3 C11_3 124.25(15) . . ?
O1_3 C10_3 C9_3 116.72(14) . . ?
C11_3 C10_3 C9_3 119.00(15) . . ?
C12_3 C11_3 C10_3 120.06(16) . . ?
C13_3 C12_3 C11_3 121.01(15) . . ?
C12_3 C13_3 C14_3 119.41(16) . . ?
C9_3 C14_3 C13_3 120.49(15) . . ?
O1_3 C15_3 C16_3 107.29(14) . . ?
C15_3 C16_3 C17_3 113.52(15) . . ?
C16_3 C17_3 C18_3 112.58(14) . . ?
C17_3 C18_3 C19_3 113.50(15) . . ?
C20_3 C19_3 C18_3 113.48(15) . . ?
C21_3 C20_3 C19_3 113.09(15) . . ?
C22_3 C21_3 C20_3 113.18(16) . . ?
C28_3 C23_3 C24_3 119.82(15) . . ?
C28_3 C23_3 S2_3 118.62(13) . . ?
C24_3 C23_3 S2_3 121.37(12) . . ?
O2_3 C24_3 C25_3 124.72(15) . . ?
O2_3 C24_3 C23_3 116.10(14) . . ?
C25_3 C24_3 C23_3 119.18(15) . . ?
C26_3 C25_3 C24_3 119.85(17) . . ?
C25_3 C26_3 C27_3 121.25(16) . . ?
C26_3 C27_3 C28_3 119.19(17) . . ?
C23_3 C28_3 C27_3 120.70(17) . . ?
O2_3 C29_3 C30_3 106.86(15) . . ?
C29_3 C30_3 C31_3 111.74(15) . . ?
C32_3 C31_3 C30_3 115.26(15) . . ?
C31_3 C32_3 C33_3 110.70(15) . . ?
C34_3 C33_3 C32_3 115.95(16) . . ?
C35_3 C34_3 C33_3 114.46(17) . . ?
C34_3 C35_3 C36_3 111.91(19) . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.075

