# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_oxygen
_database_code_depnum_ccdc_archive 'CCDC 1577361'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'fused Ph-BOD-Ph'
_chemical_formula_moiety         'C26 H26 N4 O'
_chemical_formula_sum            'C26 H26 N4 O'
_chemical_formula_weight         410.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H26 O1 N4'
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'

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

_cell_length_a                   8.5102(12)
_cell_length_b                   11.3944(18)
_cell_length_c                   11.7116(19)
_cell_angle_alpha                97.936(13)
_cell_angle_beta                 96.991(13)
_cell_angle_gamma                110.090(14)
_cell_volume                     1038.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.9450
_cell_measurement_theta_min      2.5750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5775
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.785
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  122.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega   63.00  107.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   82.00  118.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00  104.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   38.0000  -90.0000 132

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   36.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -57.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   48.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -38.0000  -60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0261577000
_diffrn_orient_matrix_UB_12      0.0263692000
_diffrn_orient_matrix_UB_13      0.0493435000
_diffrn_orient_matrix_UB_21      -0.0307851000
_diffrn_orient_matrix_UB_22      -0.0608117000
_diffrn_orient_matrix_UB_23      0.0154713000
_diffrn_orient_matrix_UB_31      0.0807059000
_diffrn_orient_matrix_UB_32      0.0130380000
_diffrn_orient_matrix_UB_33      0.0345398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2855
_reflns_number_total             3591
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1461P)²+0.9256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2673
_refine_special_details          ?
_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:
 C19(H19A,H19B), C20(H20A,H20B), C24(H24A,H24B), C23(H23A,H23B), C21(H21A,
 H21B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C12(H12), C14(H14), C5(H5), C13(H13), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.3150(3) 0.0031(3) 0.7659(2) 0.0311(7) Uani 1 1 d . . . . .
N1 N -0.3988(4) -0.2618(3) 0.5762(3) 0.0222(7) Uani 1 1 d . . . . .
N4 N 0.2959(4) -0.0136(3) 0.6440(3) 0.0295(8) Uani 1 1 d . . . . .
N2 N -0.1953(4) -0.2528(3) 0.3491(3) 0.0216(7) Uani 1 1 d . . . . .
N3 N 0.1615(4) -0.0577(3) 0.8026(3) 0.0289(8) Uani 1 1 d . . . . .
C7 C -0.1326(5) -0.1779(4) 0.6851(3) 0.0230(9) Uani 1 1 d . . . . .
C2 C -0.5593(5) -0.2545(4) 0.7442(3) 0.0264(9) Uani 1 1 d . . . . .
H2 H -0.667090 -0.286187 0.697673 0.032 Uiso 1 1 calc R . . . .
C17 C -0.1374(5) -0.2079(4) 0.4699(3) 0.0231(9) Uani 1 1 d . . . . .
C6 C -0.2484(5) -0.1929(4) 0.7658(3) 0.0239(9) Uani 1 1 d . . . . .
C15 C -0.0500(5) -0.2317(4) 0.1725(3) 0.0263(9) Uani 1 1 d . . . . .
H15 H -0.146517 -0.282437 0.117568 0.032 Uiso 1 1 calc R . . . .
C18 C -0.2253(5) -0.2193(3) 0.5698(3) 0.0212(8) Uani 1 1 d . . . . .
C19 C -0.5434(4) -0.2755(3) 0.4856(3) 0.0223(8) Uani 1 1 d . . . . .
H19A H -0.500652 -0.252760 0.415445 0.027 Uiso 1 1 calc R . . . .
H19B H -0.595090 -0.215747 0.512946 0.027 Uiso 1 1 calc R . . . .
C20 C -0.6815(5) -0.4103(4) 0.4531(3) 0.0229(8) Uani 1 1 d . . . . .
H20A H -0.636664 -0.468560 0.412723 0.027 Uiso 1 1 calc R . . . .
H20B H -0.712858 -0.439469 0.524075 0.027 Uiso 1 1 calc R . . . .
C24 C -0.4690(5) -0.3520(4) 0.1982(3) 0.0246(9) Uani 1 1 d . . . . .
H24A H -0.410361 -0.315429 0.138177 0.029 Uiso 1 1 calc R . . . .
H24B H -0.517360 -0.293227 0.233373 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2477(5) -0.0782(4) 0.3404(4) 0.0261(9) Uani 1 1 d . . . . .
H12 H 0.344935 -0.028472 0.395124 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0388(5) -0.1342(3) 0.4881(3) 0.0220(8) Uani 1 1 d . . . . .
C1 C -0.4127(5) -0.2420(4) 0.6947(3) 0.0235(9) Uani 1 1 d . . . . .
C16 C -0.0570(5) -0.2075(3) 0.2922(3) 0.0228(8) Uani 1 1 d . . . . .
C9 C 0.1329(5) -0.0834(3) 0.6056(4) 0.0251(9) Uani 1 1 d . . . . .
C23 C -0.3424(4) -0.3693(3) 0.2916(3) 0.0212(8) Uani 1 1 d . . . . .
H23A H -0.402612 -0.404463 0.351593 0.025 Uiso 1 1 calc R . . . .
H23B H -0.299621 -0.431447 0.255998 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1070(5) -0.1771(4) 0.1388(4) 0.0283(9) Uani 1 1 d . . . . .
H14 H 0.114769 -0.190648 0.059853 0.034 Uiso 1 1 calc R . . . .
C8 C 0.0501(5) -0.1101(4) 0.7037(3) 0.0243(9) Uani 1 1 d . . . . .
C21 C -0.8397(5) -0.4110(4) 0.3741(3) 0.0245(9) Uani 1 1 d . . . . .
H21A H -0.890905 -0.359948 0.418291 0.029 Uiso 1 1 calc R . . . .
H21B H -0.804861 -0.371392 0.308514 0.029 Uiso 1 1 calc R . . . .
C22 C -0.9735(5) -0.5446(4) 0.3268(4) 0.0287(9) Uani 1 1 d . . . . .
H22A H -0.926352 -0.593893 0.278318 0.043 Uiso 1 1 calc GR . . . .
H22B H -1.071059 -0.538377 0.281353 0.043 Uiso 1 1 calc GR . . . .
H22C H -1.006840 -0.585224 0.391201 0.043 Uiso 1 1 calc GR . . . .
C5 C -0.2287(5) -0.1580(4) 0.8877(4) 0.0281(9) Uani 1 1 d . . . . .
H5 H -0.121562 -0.127642 0.935064 0.034 Uiso 1 1 calc R . . . .
C11 C 0.0901(5) -0.1318(3) 0.3759(3) 0.0230(9) Uani 1 1 d . . . . .
C13 C 0.2544(5) -0.1013(4) 0.2227(4) 0.0281(9) Uani 1 1 d . . . . .
H13 H 0.357430 -0.066546 0.197983 0.034 Uiso 1 1 calc R . . . .
C3 C -0.5370(5) -0.2180(4) 0.8646(3) 0.0291(9) Uani 1 1 d . . . . .
H3 H -0.631687 -0.225108 0.899262 0.035 Uiso 1 1 calc R . . . .
C4 C -0.3739(6) -0.1701(4) 0.9362(4) 0.0306(10) Uani 1 1 d . . . . .
H4 H -0.363358 -0.146327 1.016831 0.037 Uiso 1 1 calc R . . . .
C25 C -0.6134(5) -0.4803(4) 0.1416(3) 0.0255(9) Uani 1 1 d . . . . .
H25A H -0.565726 -0.535900 0.100122 0.031 Uiso 1 1 calc R . . . .
H25B H -0.663761 -0.520791 0.202824 0.031 Uiso 1 1 calc R . . . .
C26 C -0.7526(5) -0.4646(4) 0.0560(4) 0.0331(10) Uani 1 1 d . . . . .
H26A H -0.706029 -0.433075 -0.009285 0.050 Uiso 1 1 calc GR . . . .
H26B H -0.795121 -0.405311 0.095251 0.050 Uiso 1 1 calc GR . . . .
H26C H -0.843739 -0.545468 0.028311 0.050 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
O1 N4 1.397(4) . ?
O1 N3 1.403(4) . ?
N1 C18 1.402(5) . ?
N1 C19 1.472(5) . ?
N1 C1 1.402(5) . ?
N4 C9 1.323(5) . ?
N2 C17 1.401(5) . ?
N2 C16 1.402(5) . ?
N2 C23 1.480(4) . ?
N3 C8 1.323(5) . ?
C7 C6 1.431(6) . ?
C7 C18 1.407(5) . ?
C7 C8 1.452(5) . ?
C2 C1 1.411(6) . ?
C2 C3 1.384(6) . ?
C17 C18 1.460(5) . ?
C17 C10 1.416(5) . ?
C6 C1 1.418(5) . ?
C6 C5 1.402(6) . ?
C15 C16 1.403(6) . ?
C15 C14 1.398(6) . ?
C19 C20 1.541(5) . ?
C20 C21 1.536(5) . ?
C24 C23 1.522(5) . ?
C24 C25 1.545(5) . ?
C12 C11 1.410(5) . ?
C12 C13 1.379(6) . ?
C10 C9 1.436(5) . ?
C10 C11 1.436(6) . ?
C16 C11 1.413(5) . ?
C9 C8 1.434(6) . ?
C14 C13 1.416(6) . ?
C21 C22 1.531(5) . ?
C5 C4 1.395(6) . ?
C3 C4 1.413(6) . ?
C25 C26 1.532(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 O1 N3 112.1(3) . . ?
C18 N1 C19 128.3(3) . . ?
C1 N1 C18 107.9(3) . . ?
C1 N1 C19 119.6(3) . . ?
C9 N4 O1 104.6(3) . . ?
C17 N2 C16 108.1(3) . . ?
C17 N2 C23 126.8(3) . . ?
C16 N2 C23 119.8(3) . . ?
C8 N3 O1 104.1(3) . . ?
C6 C7 C8 130.7(3) . . ?
C18 C7 C6 109.3(3) . . ?
C18 C7 C8 118.9(3) . . ?
C3 C2 C1 117.6(4) . . ?
N2 C17 C18 132.2(3) . . ?
N2 C17 C10 108.0(3) . . ?
C10 C17 C18 119.7(3) . . ?
C1 C6 C7 105.2(3) . . ?
C5 C6 C7 134.0(4) . . ?
C5 C6 C1 120.4(4) . . ?
C14 C15 C16 117.7(4) . . ?
N1 C18 C7 107.7(3) . . ?
N1 C18 C17 131.7(3) . . ?
C7 C18 C17 120.5(3) . . ?
N1 C19 C20 114.3(3) . . ?
C21 C20 C19 110.8(3) . . ?
C23 C24 C25 111.2(3) . . ?
C13 C12 C11 118.4(4) . . ?
C17 C10 C9 119.5(4) . . ?
C17 C10 C11 108.3(3) . . ?
C11 C10 C9 132.1(3) . . ?
N1 C1 C2 128.8(3) . . ?
N1 C1 C6 109.8(3) . . ?
C2 C1 C6 121.1(3) . . ?
N2 C16 C15 129.2(3) . . ?
N2 C16 C11 109.6(3) . . ?
C15 C16 C11 121.1(4) . . ?
N4 C9 C10 130.4(4) . . ?
N4 C9 C8 109.3(3) . . ?
C8 C9 C10 120.2(3) . . ?
N2 C23 C24 115.8(3) . . ?
C15 C14 C13 121.1(4) . . ?
N3 C8 C7 129.9(4) . . ?
N3 C8 C9 109.9(3) . . ?
C9 C8 C7 120.1(3) . . ?
C22 C21 C20 113.4(3) . . ?
C4 C5 C6 118.2(4) . . ?
C12 C11 C10 133.5(3) . . ?
C12 C11 C16 120.4(4) . . ?
C16 C11 C10 106.0(3) . . ?
C12 C13 C14 121.2(4) . . ?
C2 C3 C4 121.7(4) . . ?
C5 C4 C3 121.0(4) . . ?
C26 C25 C24 112.5(3) . . ?

_olex2_date_sample_data_collection 2015-06-02
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_phbutyl
_database_code_depnum_ccdc_archive 'CCDC 1577362'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_chemical_name_common            ?
_chemical_name_systematic        'fused Ph-BTD-Ph'
_chemical_formula_moiety         'C26 H26 N4 S, C0.5 H Cl'
_chemical_formula_sum            'C26.50 H27 Cl N4 S'
_chemical_formula_weight         469.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 N4 H26 S'
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8253(6)
_cell_length_b                   14.6218(5)
_cell_length_c                   16.0280(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.450(4)
_cell_angle_gamma                90.00
_cell_volume                     4602.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4294
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.7990
_cell_measurement_theta_min      2.3980
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -77.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00  100.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   57.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   58.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -57.0000  -90.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0162992000
_diffrn_orient_matrix_UB_12      -0.0432343000
_diffrn_orient_matrix_UB_13      0.0045694000
_diffrn_orient_matrix_UB_21      -0.0178921000
_diffrn_orient_matrix_UB_22      -0.0095843000
_diffrn_orient_matrix_UB_23      -0.0451884000
_diffrn_orient_matrix_UB_31      0.0268000000
_diffrn_orient_matrix_UB_32      0.0198105000
_diffrn_orient_matrix_UB_33      -0.0118717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4004
_reflns_number_total             4691
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0431P)²+9.6215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1211
_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. 
;
_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. Others
 Fixed Sof: H27b(0.5) H27a(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C1(H1a,H1b), C6(H6a,H6b), C2(H2a,H2b), C3(H3a,H3b), C7(H7a,H7b),
 C27(H27b,H27a)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C22(H22), C11(H11), C9(H9), C19(H19), C10(H10), C20(H20)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 0.40701(2) 0.19705(4) 0.53283(4) 0.01926(15) Uani 1 d . . 1 . . .
Cl2 Cl 0.53258(5) -0.08764(5) 0.68167(7) 0.0719(3) Uani 1 d . . 1 . . .
N2 N 0.55848(8) 0.54301(11) 0.67570(11) 0.0145(4) Uani 1 d . . 1 . . .
N1 N 0.65426(8) 0.37368(12) 0.78993(11) 0.0145(4) Uani 1 d . . 1 . . .
N3 N 0.40279(8) 0.30882(12) 0.53373(12) 0.0166(4) Uani 1 d . . 1 . . .
N4 N 0.48218(8) 0.18017(12) 0.60618(12) 0.0179(4) Uani 1 d . . 1 . . .
C14 C 0.48381(10) 0.42908(14) 0.61299(13) 0.0138(4) Uani 1 d . . 1 . . .
C5 C 0.62228(10) 0.59543(14) 0.70507(14) 0.0162(4) Uani 1 d . . 1 . . .
H5A H 0.6273 0.6277 0.6547 0.019 Uiso 1 calc . . 1 R . .
H5B H 0.6601 0.5532 0.7265 0.019 Uiso 1 calc . . 1 R . .
C17 C 0.57124(9) 0.28422(14) 0.69860(13) 0.0140(4) Uani 1 d . . 1 . . .
C18 C 0.62389(10) 0.22496(14) 0.75186(13) 0.0149(4) Uani 1 d . . 1 . . .
C15 C 0.46203(10) 0.33699(14) 0.59255(13) 0.0139(4) Uani 1 d . . 1 . . .
C16 C 0.50698(10) 0.26346(14) 0.63393(13) 0.0148(4) Uani 1 d . . 1 . . .
C25 C 0.54819(10) 0.44872(14) 0.67491(13) 0.0138(4) Uani 1 d . . 1 . . .
C13 C 0.45414(10) 0.51362(14) 0.57366(13) 0.0150(4) Uani 1 d . . 1 . . .
C1 C 0.68418(10) 0.44308(14) 0.85781(13) 0.0156(4) Uani 1 d . . 1 . . .
H1A H 0.6857 0.4189 0.9148 0.019 Uiso 1 calc . . 1 R . .
H1B H 0.6545 0.4961 0.8456 0.019 Uiso 1 calc . . 1 R . .
C12 C 0.39376(10) 0.53697(15) 0.50543(14) 0.0177(4) Uani 1 d . . 1 . . .
H12 H 0.3621 0.4923 0.4775 0.021 Uiso 1 calc . . 1 R . .
C6 C 0.62589(10) 0.66458(15) 0.77793(14) 0.0192(5) Uani 1 d . . 1 . . .
H6A H 0.5827 0.6965 0.7634 0.023 Uiso 1 calc . . 1 R . .
H6B H 0.6334 0.6323 0.8333 0.023 Uiso 1 calc . . 1 R . .
C26 C 0.50136(10) 0.58245(14) 0.61375(14) 0.0160(4) Uani 1 d . . 1 . . .
C23 C 0.67334(10) 0.28284(14) 0.80893(13) 0.0147(4) Uani 1 d . . 1 . . .
C24 C 0.59093(9) 0.37441(14) 0.72212(13) 0.0138(4) Uani 1 d . . 1 . . .
C21 C 0.73665(10) 0.15302(16) 0.88055(14) 0.0200(5) Uani 1 d . . 1 . . .
H21 H 0.7738 0.1276 0.9241 0.024 Uiso 1 calc . . 1 R . .
C22 C 0.72964(10) 0.24688(15) 0.87564(14) 0.0172(4) Uani 1 d . . 1 . . .
H22 H 0.7612 0.2849 0.9152 0.021 Uiso 1 calc . . 1 R . .
C2 C 0.75578(10) 0.47391(15) 0.86416(14) 0.0179(4) Uani 1 d . . 1 . . .
H2A H 0.7829 0.4210 0.8609 0.021 Uiso 1 calc . . 1 R . .
H2B H 0.7531 0.5137 0.8147 0.021 Uiso 1 calc . . 1 R . .
C11 C 0.38243(10) 0.62778(15) 0.48077(14) 0.0203(5) Uani 1 d . . 1 . . .
H11 H 0.3426 0.6442 0.4360 0.024 Uiso 1 calc . . 1 R . .
C9 C 0.49020(10) 0.67397(14) 0.58874(14) 0.0181(4) Uani 1 d . . 1 . . .
H9 H 0.5220 0.7189 0.6157 0.022 Uiso 1 calc . . 1 R . .
C19 C 0.63251(10) 0.13016(14) 0.75729(14) 0.0177(4) Uani 1 d . . 1 . . .
H19 H 0.6008 0.0917 0.7185 0.021 Uiso 1 calc . . 1 R . .
C10 C 0.43005(11) 0.69545(15) 0.52225(15) 0.0210(5) Uani 1 d . . 1 . . .
H10 H 0.4210 0.7561 0.5047 0.025 Uiso 1 calc . . 1 R . .
C20 C 0.68923(11) 0.09473(15) 0.82163(14) 0.0205(5) Uani 1 d . . 1 . . .
H20 H 0.6960 0.0318 0.8259 0.025 Uiso 1 calc . . 1 R . .
C3 C 0.79000(11) 0.52462(17) 0.95049(15) 0.0243(5) Uani 1 d . . 1 . . .
H3A H 0.7624 0.5773 0.9533 0.029 Uiso 1 calc . . 1 R . .
H3B H 0.7918 0.4847 0.9995 0.029 Uiso 1 calc . . 1 R . .
C7 C 0.68269(11) 0.73398(15) 0.78956(16) 0.0243(5) Uani 1 d . . 1 . . .
H7A H 0.6748 0.7667 0.7344 0.029 Uiso 1 calc . . 1 R . .
H7B H 0.7257 0.7019 0.8032 0.029 Uiso 1 calc . . 1 R . .
C4 C 0.86168(12) 0.55676(17) 0.96130(16) 0.0293(6) Uani 1 d . . 1 . . .
H4A H 0.8600 0.6011 0.9164 0.044 Uiso 1 calc . . 1 GR . .
H4B H 0.8888 0.5055 0.9557 0.044 Uiso 1 calc . . 1 GR . .
H4C H 0.8816 0.5840 1.0186 0.044 Uiso 1 calc . . 1 GR . .
C8 C 0.68727(12) 0.80239(17) 0.86303(18) 0.0326(6) Uani 1 d . . 1 . . .
H8A H 0.6439 0.8315 0.8518 0.049 Uiso 1 calc . . 1 GR . .
H8B H 0.7210 0.8478 0.8648 0.049 Uiso 1 calc . . 1 GR . .
H8C H 0.6998 0.7710 0.9188 0.049 Uiso 1 calc . . 1 GR . .
C27 C 0.5000 -0.0245(4) 0.7500 0.127(4) Uani 1 d . . 2 S T P
H27B H 0.5358 0.0147 0.7868 0.152 Uiso 0.50 calc . . 1 R . .
H27A H 0.4642 0.0147 0.7132 0.152 Uiso 0.50 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N3 1.6368(18) . ?
S1 N4 1.6335(17) . ?
Cl2 C27 1.734(3) . ?
N2 C5 1.469(2) . ?
N2 C25 1.395(3) . ?
N2 C26 1.395(2) . ?
N1 C1 1.466(3) . ?
N1 C23 1.391(3) . ?
N1 C24 1.402(2) . ?
N3 C15 1.344(2) . ?
N4 C16 1.340(3) . ?
C14 C15 1.424(3) . ?
C14 C25 1.407(3) . ?
C14 C13 1.431(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.527(3) . ?
C17 C18 1.435(3) . ?
C17 C16 1.426(3) . ?
C17 C24 1.395(3) . ?
C18 C23 1.409(3) . ?
C18 C19 1.397(3) . ?
C15 C16 1.435(3) . ?
C25 C24 1.448(3) . ?
C13 C12 1.406(3) . ?
C13 C26 1.404(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.528(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(3) . ?
C26 C9 1.394(3) . ?
C23 C22 1.400(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C21 C20 1.404(3) . ?
C22 H22 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.522(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.402(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.519(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.524(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C27 Cl2 1.734(3) 2_656 ?
C27 H27B 0.9700 . ?
C27 H27A 0.9700 . ?

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
N4 S1 N3 100.72(9) . . ?
C25 N2 C5 129.69(16) . . ?
C25 N2 C26 108.06(16) . . ?
C26 N2 C5 118.57(17) . . ?
C23 N1 C1 118.59(16) . . ?
C23 N1 C24 107.66(16) . . ?
C24 N1 C1 128.87(17) . . ?
C15 N3 S1 105.82(14) . . ?
C16 N4 S1 105.82(14) . . ?
C15 C14 C13 131.14(18) . . ?
C25 C14 C15 120.73(18) . . ?
C25 C14 C13 107.74(18) . . ?
N2 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
N2 C5 C6 113.54(17) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C16 C17 C18 130.56(19) . . ?
C24 C17 C18 108.21(17) . . ?
C24 C17 C16 121.19(18) . . ?
C23 C18 C17 105.78(18) . . ?
C19 C18 C17 133.90(19) . . ?
C19 C18 C23 120.30(18) . . ?
N3 C15 C14 126.79(18) . . ?
N3 C15 C16 113.57(18) . . ?
C14 C15 C16 119.57(17) . . ?
N4 C16 C17 126.83(18) . . ?
N4 C16 C15 114.06(17) . . ?
C17 C16 C15 119.11(18) . . ?
N2 C25 C14 108.40(17) . . ?
N2 C25 C24 132.16(18) . . ?
C14 C25 C24 119.41(18) . . ?
C12 C13 C14 134.06(19) . . ?
C26 C13 C14 106.48(17) . . ?
C26 C13 C12 119.37(19) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.69(17) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C13 C12 H12 120.7 . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.92(18) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N2 C26 C13 109.31(18) . . ?
C9 C26 N2 128.49(19) . . ?
C9 C26 C13 122.15(19) . . ?
N1 C23 C18 109.73(17) . . ?
N1 C23 C22 129.17(19) . . ?
C22 C23 C18 121.02(19) . . ?
N1 C24 C25 131.80(18) . . ?
C17 C24 N1 108.56(17) . . ?
C17 C24 C25 119.59(17) . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.87(19) . . ?
C20 C21 H21 119.1 . . ?
C23 C22 H22 121.2 . . ?
C21 C22 C23 117.58(19) . . ?
C21 C22 H22 121.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.82(18) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.03(19) . . ?
C10 C11 H11 119.5 . . ?
C26 C9 H9 121.3 . . ?
C10 C9 C26 117.4(2) . . ?
C10 C9 H9 121.3 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.55(19) . . ?
C20 C19 H19 120.7 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.5(2) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C6 C7 C8 112.2(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl2 C27 Cl2 115.7(3) 2_656 . ?
Cl2 C27 H27B 108.4 2_656 . ?
Cl2 C27 H27B 108.4 . . ?
Cl2 C27 H27A 108.4 2_656 . ?
Cl2 C27 H27A 108.4 . . ?
H27B C27 H27A 107.4 . . ?

_olex2_date_sample_data_collection 2015-05-05
_olex2_submission_special_instructions 'No special instructions were received'
