 
data_g3 
  
_audit_creation_method            SHELXL-2014/6 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C25 H18 Cl N O3' 
_chemical_formula_sum 
 'C25 H18 Cl N O3' 
_chemical_formula_weight          415.85 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            19 
_space_group_name_H-M_alt         'P 21 21 21' 
_space_group_name_Hall            'P 2ac 2ab' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    6.2818(11) 
_cell_length_b                    18.682(5) 
_cell_length_c                    33.725(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      3957.9(14) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     4259 
_cell_measurement_theta_min       2.27 
_cell_measurement_theta_max       25.62 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.396 
_exptl_crystal_F_000              1728 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.290 
_exptl_crystal_size_mid           0.020 
_exptl_crystal_size_min           0.020 
_exptl_absorpt_coefficient_mu     0.221 
_shelx_estimated_absorpt_T_min    0.939 
_shelx_estimated_absorpt_T_max    0.996 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.147 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    'X-Area (Stoe & Cie, 2001)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source' 
_diffrn_measurement_device_type   'STOE IPDS II two-circle-diffractometer' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             34726 
_diffrn_reflns_av_unetI/netI      0.4299 
_diffrn_reflns_av_R_equivalents   0.4418 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -41 
_diffrn_reflns_limit_l_max        39 
_diffrn_reflns_theta_min          2.262 
_diffrn_reflns_theta_max          26.261 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   0.982 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.982 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.978 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              7819 
_reflns_number_gt                 2557 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.745 
_reflns_Friedel_fraction_max      0.972 
_reflns_Friedel_fraction_full     1.000 
  
_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        'X-Area (Stoe & Cie, 2001)' 
_computing_cell_refinement        'X-Area (Stoe & Cie, 2001)' 
_computing_data_reduction         'X-Area (Stoe & Cie, 2001)' 
_computing_structure_solution     'SHELXS (Sheldrick, 2008)' 
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' 
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 2008)' 
_computing_publication_material   SHELXL 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0122P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 420 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.4(4) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          7819 
_refine_ls_number_parameters      543 
_refine_ls_number_restraints      510 
_refine_ls_R_factor_all           0.2976 
_refine_ls_R_factor_gt            0.1530 
_refine_ls_wR_factor_ref          0.2666 
_refine_ls_wR_factor_gt           0.2038 
_refine_ls_goodness_of_fit_ref    0.978 
_refine_ls_restrained_S_all       0.953 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cl1 Cl 0.6981(11) 0.2239(4) 0.65712(16) 0.061(2) Uani 1 1 d . U . . . 
N1 N 0.448(3) 0.3420(8) 0.5276(4) 0.025(3) Uani 1 1 d . U . . . 
O1 O 0.792(3) 0.3881(7) 0.5360(3) 0.034(3) Uani 1 1 d . U . . . 
O2 O 0.151(2) 0.2891(8) 0.5010(3) 0.035(3) Uani 1 1 d . U . . . 
O3 O 0.129(3) 0.5438(11) 0.4004(4) 0.068(6) Uani 1 1 d . U . . . 
C1 C 0.650(4) 0.3697(11) 0.5149(5) 0.034(4) Uani 1 1 d . U . . . 
C2 C 0.637(3) 0.3777(10) 0.4705(5) 0.026(4) Uani 1 1 d . U . . . 
H2 H 0.7523 0.3476 0.4587 0.032 Uiso 1 1 calc R U . . . 
C3 C 0.425(4) 0.3430(12) 0.4596(5) 0.036(5) Uani 1 1 d . U . . . 
H3A H 0.3301 0.3779 0.4463 0.043 Uiso 1 1 calc R U . . . 
H3B H 0.4469 0.3017 0.4418 0.043 Uiso 1 1 calc R U . . . 
C4 C 0.333(3) 0.3199(9) 0.4970(5) 0.022(3) Uani 1 1 d . U . . . 
C5 C 0.668(3) 0.4514(10) 0.4560(5) 0.026(4) Uani 1 1 d . U . . . 
H5 H 0.8181 0.4656 0.4616 0.031 Uiso 1 1 calc R U . . . 
C6 C 0.283(4) 0.5160(10) 0.4149(5) 0.028(4) Uani 1 1 d . U . . . 
C11 C 0.403(4) 0.3250(9) 0.5687(5) 0.026(4) Uani 1 1 d . U . . . 
C12 C 0.556(4) 0.2891(12) 0.5906(5) 0.041(5) Uani 1 1 d . U . . . 
H12 H 0.6859 0.2735 0.5791 0.049 Uiso 1 1 calc R U . . . 
C13 C 0.509(4) 0.2771(12) 0.6309(6) 0.040(5) Uani 1 1 d . U . . . 
C14 C 0.322(4) 0.2916(11) 0.6485(5) 0.035(4) Uani 1 1 d . U . . . 
C15 C 0.176(4) 0.3320(11) 0.6255(5) 0.037(5) Uani 1 1 d . U . . . 
H15 H 0.0510 0.3499 0.6377 0.044 Uiso 1 1 calc R U . . . 
C16 C 0.212(4) 0.3458(10) 0.5860(5) 0.032(4) Uani 1 1 d . U . . . 
H16 H 0.1062 0.3695 0.5706 0.038 Uiso 1 1 calc R U . . . 
C17 C 0.277(5) 0.2741(13) 0.6914(5) 0.053(6) Uani 1 1 d . U . . . 
H17A H 0.2054 0.2277 0.6931 0.079 Uiso 1 1 calc R U . . . 
H17B H 0.1857 0.3113 0.7028 0.079 Uiso 1 1 calc R U . . . 
H17C H 0.4117 0.2722 0.7061 0.079 Uiso 1 1 calc R U . . . 
C21 C 0.518(3) 0.5061(9) 0.4770(5) 0.020(3) Uani 1 1 d . U . . . 
C22 C 0.330(3) 0.5318(11) 0.4600(5) 0.029(4) Uani 1 1 d . U . . . 
C23 C 0.186(4) 0.5721(11) 0.4813(5) 0.035(5) Uani 1 1 d . U . . . 
H23 H 0.0569 0.5864 0.4690 0.042 Uiso 1 1 calc R U . . . 
C24 C 0.226(4) 0.5930(10) 0.5211(5) 0.033(4) Uani 1 1 d . U . . . 
H24 H 0.1301 0.6212 0.5362 0.040 Uiso 1 1 calc R U . . . 
C25 C 0.428(4) 0.5671(10) 0.5368(5) 0.031(4) Uani 1 1 d . U . . . 
H25 H 0.4664 0.5782 0.5633 0.037 Uiso 1 1 calc R U . . . 
C26 C 0.558(4) 0.5290(11) 0.5153(5) 0.035(5) Uani 1 1 d . U . . . 
H26 H 0.6907 0.5160 0.5268 0.042 Uiso 1 1 calc R U . . . 
C31 C 0.634(3) 0.4538(9) 0.4104(5) 0.023(3) Uani 1 1 d . U . . . 
C32 C 0.451(4) 0.4847(12) 0.3934(5) 0.037(5) Uani 1 1 d . U . . . 
C33 C 0.427(4) 0.4758(11) 0.3517(5) 0.036(4) Uani 1 1 d . U . . . 
H33 H 0.2983 0.4913 0.3395 0.043 Uiso 1 1 calc R U . . . 
C34 C 0.579(5) 0.4462(13) 0.3288(6) 0.048(6) Uani 1 1 d . U . . . 
H34 H 0.5618 0.4453 0.3008 0.057 Uiso 1 1 calc R U . . . 
C35 C 0.760(4) 0.4172(11) 0.3455(5) 0.040(5) Uani 1 1 d . U . . . 
H35 H 0.8622 0.3923 0.3299 0.048 Uiso 1 1 calc R U . . . 
C36 C 0.789(4) 0.4260(11) 0.3871(5) 0.035(5) Uani 1 1 d . U . . . 
H36 H 0.9201 0.4121 0.3988 0.042 Uiso 1 1 calc R U . . . 
Cl1A Cl 0.5950(9) 0.4712(3) 0.62603(13) 0.0382(14) Uani 1 1 d . U . . . 
N1A N 0.813(3) 0.4096(8) 0.7685(3) 0.024(3) Uani 1 1 d . U . . . 
O1A O 1.113(3) 0.3403(8) 0.7782(3) 0.036(4) Uani 1 1 d . U . . . 
O2A O 0.497(2) 0.4701(8) 0.7788(3) 0.034(3) Uani 1 1 d . U . . . 
O3A O 0.282(3) 0.1879(9) 0.8843(4) 0.048(4) Uani 1 1 d . U . . . 
C1A C 0.944(4) 0.3629(10) 0.7902(5) 0.024(4) Uani 1 1 d . U . . . 
C2A C 0.848(3) 0.3502(10) 0.8292(5) 0.026(4) Uani 1 1 d . U . . . 
H2A H 0.9265 0.3805 0.8488 0.031 Uiso 1 1 calc R U . . . 
C3A C 0.624(4) 0.3794(10) 0.8261(5) 0.030(4) Uani 1 1 d . U . . . 
H3A1 H 0.5875 0.4080 0.8498 0.036 Uiso 1 1 calc R U . . . 
H3A2 H 0.5197 0.3400 0.8234 0.036 Uiso 1 1 calc R U . . . 
C4A C 0.625(4) 0.4265(10) 0.7889(5) 0.027(4) Uani 1 1 d . U . . . 
C5A C 0.859(3) 0.2725(9) 0.8439(4) 0.023(3) Uani 1 1 d . U . . . 
H5A H 1.0114 0.2572 0.8414 0.028 Uiso 1 1 calc R U . . . 
C6A C 0.455(4) 0.2066(11) 0.8745(5) 0.034(4) Uani 1 1 d . U . . . 
C11A C 0.867(3) 0.4416(10) 0.7305(4) 0.026(4) Uani 1 1 d . U . . . 
C12A C 0.722(4) 0.4394(11) 0.6994(4) 0.028(4) Uani 1 1 d . U . . . 
H12A H 0.5880 0.4166 0.7025 0.033 Uiso 1 1 calc R U . . . 
C13A C 0.778(3) 0.4710(12) 0.6638(4) 0.031(4) Uani 1 1 d . U . . . 
C14A C 0.978(3) 0.5071(10) 0.6581(5) 0.027(4) Uani 1 1 d . U . . . 
C15A C 1.114(4) 0.5049(12) 0.6896(5) 0.038(5) Uani 1 1 d . U . . . 
H15A H 1.2493 0.5268 0.6868 0.046 Uiso 1 1 calc R U . . . 
C16A C 1.066(3) 0.4729(10) 0.7253(4) 0.027(4) Uani 1 1 d . U . . . 
H16A H 1.1681 0.4722 0.7461 0.033 Uiso 1 1 calc R U . . . 
C17A C 1.040(3) 0.5375(10) 0.6193(4) 0.023(4) Uani 1 1 d . U . . . 
H17D H 1.1681 0.5668 0.6226 0.035 Uiso 1 1 calc R U . . . 
H17E H 0.9238 0.5673 0.6091 0.035 Uiso 1 1 calc R U . . . 
H17F H 1.0687 0.4986 0.6006 0.035 Uiso 1 1 calc R U . . . 
C21A C 0.726(4) 0.2185(10) 0.8190(5) 0.026(4) Uani 1 1 d . U . . . 
C22A C 0.533(4) 0.1922(11) 0.8324(5) 0.032(4) Uani 1 1 d . U . . . 
C23A C 0.416(5) 0.1469(12) 0.8086(5) 0.046(5) Uani 1 1 d . U . . . 
H23A H 0.2864 0.1269 0.8181 0.055 Uiso 1 1 calc R U . . . 
C24A C 0.485(5) 0.1310(14) 0.7715(6) 0.061(7) Uani 1 1 d . U . . . 
H24A H 0.3970 0.1026 0.7549 0.073 Uiso 1 1 calc R U . . . 
C25A C 0.675(5) 0.1538(11) 0.7572(6) 0.044(5) Uani 1 1 d . U . . . 
H25A H 0.7262 0.1395 0.7319 0.053 Uiso 1 1 calc R U . . . 
C26A C 0.791(4) 0.1994(12) 0.7816(5) 0.043(5) Uani 1 1 d . U . . . 
H26A H 0.9217 0.2182 0.7719 0.051 Uiso 1 1 calc R U . . . 
C31A C 0.804(3) 0.2697(10) 0.8886(4) 0.025(4) Uani 1 1 d . U . . . 
C32A C 0.593(4) 0.2451(10) 0.9009(5) 0.028(4) Uani 1 1 d . U . . . 
C33A C 0.547(4) 0.2514(10) 0.9404(5) 0.030(4) Uani 1 1 d . U . . . 
H33A H 0.4159 0.2324 0.9499 0.036 Uiso 1 1 calc R U . . . 
C34A C 0.679(4) 0.2834(11) 0.9661(5) 0.032(4) Uani 1 1 d . U . . . 
H34A H 0.6342 0.2892 0.9928 0.038 Uiso 1 1 calc R U . . . 
C35A C 0.880(3) 0.3087(9) 0.9554(4) 0.023(4) Uani 1 1 d . U . . . 
H35A H 0.9739 0.3290 0.9744 0.027 Uiso 1 1 calc R U . . . 
C36A C 0.938(3) 0.3028(10) 0.9154(4) 0.024(4) Uani 1 1 d . U . . . 
H36A H 1.0703 0.3217 0.9066 0.029 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 
Cl1 C13 1.78(2) . ? 
N1 C4 1.33(2) . ? 
N1 C1 1.44(3) . ? 
N1 C11 1.45(2) . ? 
O1 C1 1.19(2) . ? 
O2 C4 1.29(2) . ? 
O3 C6 1.20(3) . ? 
C1 C2 1.51(2) . ? 
C2 C5 1.47(2) . ? 
C2 C3 1.53(3) . ? 
C2 H2 1.0000 . ? 
C3 C4 1.45(2) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C5 C31 1.55(2) . ? 
C5 C21 1.56(2) . ? 
C5 H5 1.0000 . ? 
C6 C32 1.41(3) . ? 
C6 C22 1.58(2) . ? 
C11 C12 1.38(3) . ? 
C11 C16 1.39(3) . ? 
C12 C13 1.41(3) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.34(3) . ? 
C14 C15 1.42(3) . ? 
C14 C17 1.51(3) . ? 
C15 C16 1.38(2) . ? 
C15 H15 0.9500 . ? 
C16 H16 0.9500 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C21 C26 1.38(2) . ? 
C21 C22 1.40(3) . ? 
C22 C23 1.38(3) . ? 
C23 C24 1.42(3) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.46(3) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.30(3) . ? 
C25 H25 0.9500 . ? 
C26 H26 0.9500 . ? 
C31 C36 1.35(3) . ? 
C31 C32 1.41(3) . ? 
C32 C33 1.43(2) . ? 
C33 C34 1.35(3) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.38(3) . ? 
C34 H34 0.9500 . ? 
C35 C36 1.42(2) . ? 
C35 H35 0.9500 . ? 
C36 H36 0.9500 . ? 
Cl1A C13A 1.717(18) . ? 
N1A C1A 1.41(2) . ? 
N1A C4A 1.41(3) . ? 
N1A C11A 1.45(2) . ? 
O1A C1A 1.21(2) . ? 
O2A C4A 1.19(2) . ? 
O3A C6A 1.19(3) . ? 
C1A C2A 1.46(2) . ? 
C2A C3A 1.51(3) . ? 
C2A C5A 1.54(2) . ? 
C2A H2A 1.0000 . ? 
C3A C4A 1.53(2) . ? 
C3A H3A1 0.9900 . ? 
C3A H3A2 0.9900 . ? 
C5A C31A 1.55(2) . ? 
C5A C21A 1.56(3) . ? 
C5A H5A 1.0000 . ? 
C6A C32A 1.44(3) . ? 
C6A C22A 1.53(3) . ? 
C11A C12A 1.39(2) . ? 
C11A C16A 1.39(3) . ? 
C12A C13A 1.38(2) . ? 
C12A H12A 0.9500 . ? 
C13A C14A 1.44(3) . ? 
C14A C15A 1.37(3) . ? 
C14A C17A 1.48(2) . ? 
C15A C16A 1.38(2) . ? 
C15A H15A 0.9500 . ? 
C16A H16A 0.9500 . ? 
C17A H17D 0.9800 . ? 
C17A H17E 0.9800 . ? 
C17A H17F 0.9800 . ? 
C21A C26A 1.38(2) . ? 
C21A C22A 1.38(3) . ? 
C22A C23A 1.38(3) . ? 
C23A C24A 1.36(3) . ? 
C23A H23A 0.9500 . ? 
C24A C25A 1.36(4) . ? 
C24A H24A 0.9500 . ? 
C25A C26A 1.39(3) . ? 
C25A H25A 0.9500 . ? 
C26A H26A 0.9500 . ? 
C31A C36A 1.38(3) . ? 
C31A C32A 1.46(3) . ? 
C32A C33A 1.37(2) . ? 
C33A C34A 1.34(3) . ? 
C33A H33A 0.9500 . ? 
C34A C35A 1.39(3) . ? 
C34A H34A 0.9500 . ? 
C35A C36A 1.40(2) . ? 
C35A H35A 0.9500 . ? 
C36A H36A 0.9500 . ? 
  
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 N1 C1 111.3(15) . . ? 
C4 N1 C11 124.8(17) . . ? 
C1 N1 C11 122.2(16) . . ? 
O1 C1 N1 126.1(16) . . ? 
O1 C1 C2 127(2) . . ? 
N1 C1 C2 106.3(17) . . ? 
C5 C2 C1 114.5(16) . . ? 
C5 C2 C3 115.6(17) . . ? 
C1 C2 C3 104.1(16) . . ? 
C5 C2 H2 107.4 . . ? 
C1 C2 H2 107.4 . . ? 
C3 C2 H2 107.4 . . ? 
C4 C3 C2 105.4(15) . . ? 
C4 C3 H3A 110.7 . . ? 
C2 C3 H3A 110.7 . . ? 
C4 C3 H3B 110.7 . . ? 
C2 C3 H3B 110.7 . . ? 
H3A C3 H3B 108.8 . . ? 
O2 C4 N1 122.7(16) . . ? 
O2 C4 C3 125.3(17) . . ? 
N1 C4 C3 111.5(18) . . ? 
C2 C5 C31 109.7(15) . . ? 
C2 C5 C21 112.5(16) . . ? 
C31 C5 C21 110.5(15) . . ? 
C2 C5 H5 108.0 . . ? 
C31 C5 H5 108.0 . . ? 
C21 C5 H5 108.0 . . ? 
O3 C6 C32 124.9(18) . . ? 
O3 C6 C22 117.6(19) . . ? 
C32 C6 C22 115.7(18) . . ? 
C12 C11 C16 120.8(17) . . ? 
C12 C11 N1 118.8(19) . . ? 
C16 C11 N1 120.4(17) . . ? 
C11 C12 C13 117(2) . . ? 
C11 C12 H12 121.7 . . ? 
C13 C12 H12 121.7 . . ? 
C14 C13 C12 125(2) . . ? 
C14 C13 Cl1 118.5(15) . . ? 
C12 C13 Cl1 115.3(17) . . ? 
C13 C14 C15 115.6(18) . . ? 
C13 C14 C17 123(2) . . ? 
C15 C14 C17 121(2) . . ? 
C16 C15 C14 122(2) . . ? 
C16 C15 H15 119.1 . . ? 
C14 C15 H15 119.1 . . ? 
C15 C16 C11 119.5(19) . . ? 
C15 C16 H16 120.3 . . ? 
C11 C16 H16 120.3 . . ? 
C14 C17 H17A 109.5 . . ? 
C14 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C14 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C26 C21 C22 115.4(18) . . ? 
C26 C21 C5 121.3(17) . . ? 
C22 C21 C5 123.2(15) . . ? 
C23 C22 C21 121.9(17) . . ? 
C23 C22 C6 118.8(18) . . ? 
C21 C22 C6 119.3(17) . . ? 
C22 C23 C24 122(2) . . ? 
C22 C23 H23 119.1 . . ? 
C24 C23 H23 119.1 . . ? 
C23 C24 C25 113.9(19) . . ? 
C23 C24 H24 123.0 . . ? 
C25 C24 H24 123.0 . . ? 
C26 C25 C24 121.7(18) . . ? 
C26 C25 H25 119.2 . . ? 
C24 C25 H25 119.2 . . ? 
C25 C26 C21 125(2) . . ? 
C25 C26 H26 117.4 . . ? 
C21 C26 H26 117.4 . . ? 
C36 C31 C32 120.6(17) . . ? 
C36 C31 C5 117.7(18) . . ? 
C32 C31 C5 121.7(18) . . ? 
C6 C32 C31 125.0(17) . . ? 
C6 C32 C33 119(2) . . ? 
C31 C32 C33 116(2) . . ? 
C34 C33 C32 123(2) . . ? 
C34 C33 H33 118.7 . . ? 
C32 C33 H33 118.7 . . ? 
C33 C34 C35 120.8(19) . . ? 
C33 C34 H34 119.6 . . ? 
C35 C34 H34 119.6 . . ? 
C34 C35 C36 117(2) . . ? 
C34 C35 H35 121.3 . . ? 
C36 C35 H35 121.3 . . ? 
C31 C36 C35 122(2) . . ? 
C31 C36 H36 119.2 . . ? 
C35 C36 H36 119.2 . . ? 
C1A N1A C4A 112.2(14) . . ? 
C1A N1A C11A 125.4(17) . . ? 
C4A N1A C11A 122.2(15) . . ? 
O1A C1A N1A 123.6(16) . . ? 
O1A C1A C2A 127.2(17) . . ? 
N1A C1A C2A 109.1(17) . . ? 
C1A C2A C3A 105.3(14) . . ? 
C1A C2A C5A 115.1(15) . . ? 
C3A C2A C5A 113.9(17) . . ? 
C1A C2A H2A 107.4 . . ? 
C3A C2A H2A 107.4 . . ? 
C5A C2A H2A 107.4 . . ? 
C2A C3A C4A 105.1(16) . . ? 
C2A C3A H3A1 110.7 . . ? 
C4A C3A H3A1 110.7 . . ? 
C2A C3A H3A2 110.7 . . ? 
C4A C3A H3A2 110.7 . . ? 
H3A1 C3A H3A2 108.8 . . ? 
O2A C4A N1A 125.6(16) . . ? 
O2A C4A C3A 128.6(19) . . ? 
N1A C4A C3A 105.9(16) . . ? 
C2A C5A C31A 109.6(14) . . ? 
C2A C5A C21A 114.5(14) . . ? 
C31A C5A C21A 112.5(15) . . ? 
C2A C5A H5A 106.6 . . ? 
C31A C5A H5A 106.6 . . ? 
C21A C5A H5A 106.6 . . ? 
O3A C6A C32A 121.7(19) . . ? 
O3A C6A C22A 119.9(19) . . ? 
C32A C6A C22A 118(2) . . ? 
C12A C11A C16A 120.4(16) . . ? 
C12A C11A N1A 120.2(19) . . ? 
C16A C11A N1A 119.4(15) . . ? 
C13A C12A C11A 118(2) . . ? 
C13A C12A H12A 120.8 . . ? 
C11A C12A H12A 120.8 . . ? 
C12A C13A C14A 122.7(17) . . ? 
C12A C13A Cl1A 118.3(17) . . ? 
C14A C13A Cl1A 118.9(13) . . ? 
C15A C14A C13A 115.2(17) . . ? 
C15A C14A C17A 122.4(19) . . ? 
C13A C14A C17A 122.1(16) . . ? 
C14A C15A C16A 124(2) . . ? 
C14A C15A H15A 118.0 . . ? 
C16A C15A H15A 118.0 . . ? 
C15A C16A C11A 119.1(18) . . ? 
C15A C16A H16A 120.4 . . ? 
C11A C16A H16A 120.4 . . ? 
C14A C17A H17D 109.5 . . ? 
C14A C17A H17E 109.5 . . ? 
H17D C17A H17E 109.5 . . ? 
C14A C17A H17F 109.5 . . ? 
H17D C17A H17F 109.5 . . ? 
H17E C17A H17F 109.5 . . ? 
C26A C21A C22A 118(2) . . ? 
C26A C21A C5A 120(2) . . ? 
C22A C21A C5A 121.8(16) . . ? 
C23A C22A C21A 119.7(19) . . ? 
C23A C22A C6A 119(2) . . ? 
C21A C22A C6A 121.3(18) . . ? 
C24A C23A C22A 120(3) . . ? 
C24A C23A H23A 120.0 . . ? 
C22A C23A H23A 120.0 . . ? 
C25A C24A C23A 123(2) . . ? 
C25A C24A H24A 118.6 . . ? 
C23A C24A H24A 118.6 . . ? 
C24A C25A C26A 116(2) . . ? 
C24A C25A H25A 121.8 . . ? 
C26A C25A H25A 121.8 . . ? 
C21A C26A C25A 123(2) . . ? 
C21A C26A H26A 118.5 . . ? 
C25A C26A H26A 118.5 . . ? 
C36A C31A C32A 120.5(15) . . ? 
C36A C31A C5A 119.1(18) . . ? 
C32A C31A C5A 119.3(16) . . ? 
C33A C32A C6A 121(2) . . ? 
C33A C32A C31A 116.3(18) . . ? 
C6A C32A C31A 121.9(16) . . ? 
C34A C33A C32A 122(2) . . ? 
C34A C33A H33A 118.9 . . ? 
C32A C33A H33A 118.9 . . ? 
C33A C34A C35A 123.0(17) . . ? 
C33A C34A H34A 118.5 . . ? 
C35A C34A H34A 118.5 . . ? 
C34A C35A C36A 117.2(18) . . ? 
C34A C35A H35A 121.4 . . ? 
C36A C35A H35A 121.4 . . ? 
C31A C36A C35A 120(2) . . ? 
C31A C36A H36A 119.8 . . ? 
C35A C36A H36A 119.8 . . ? 
  
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 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C4 N1 C1 O1 -174(2) . . . . ? 
C11 N1 C1 O1 -8(3) . . . . ? 
C4 N1 C1 C2 12(2) . . . . ? 
C11 N1 C1 C2 177.9(16) . . . . ? 
O1 C1 C2 C5 -54(3) . . . . ? 
N1 C1 C2 C5 119.8(19) . . . . ? 
O1 C1 C2 C3 178(2) . . . . ? 
N1 C1 C2 C3 -7(2) . . . . ? 
C5 C2 C3 C4 -125.4(17) . . . . ? 
C1 C2 C3 C4 1(2) . . . . ? 
C1 N1 C4 O2 175.7(18) . . . . ? 
C11 N1 C4 O2 10(3) . . . . ? 
C1 N1 C4 C3 -12(2) . . . . ? 
C11 N1 C4 C3 -177.2(17) . . . . ? 
C2 C3 C4 O2 178.7(18) . . . . ? 
C2 C3 C4 N1 6(2) . . . . ? 
C1 C2 C5 C31 -175.9(18) . . . . ? 
C3 C2 C5 C31 -55(2) . . . . ? 
C1 C2 C5 C21 -52(2) . . . . ? 
C3 C2 C5 C21 69(2) . . . . ? 
C4 N1 C11 C12 121(2) . . . . ? 
C1 N1 C11 C12 -43(2) . . . . ? 
C4 N1 C11 C16 -61(2) . . . . ? 
C1 N1 C11 C16 135(2) . . . . ? 
C16 C11 C12 C13 -2(3) . . . . ? 
N1 C11 C12 C13 177.0(19) . . . . ? 
C11 C12 C13 C14 6(4) . . . . ? 
C11 C12 C13 Cl1 174.7(17) . . . . ? 
C12 C13 C14 C15 -10(3) . . . . ? 
Cl1 C13 C14 C15 -177.9(16) . . . . ? 
C12 C13 C14 C17 177(2) . . . . ? 
Cl1 C13 C14 C17 9(3) . . . . ? 
C13 C14 C15 C16 9(3) . . . . ? 
C17 C14 C15 C16 -178(2) . . . . ? 
C14 C15 C16 C11 -5(3) . . . . ? 
C12 C11 C16 C15 1(3) . . . . ? 
N1 C11 C16 C15 -177.2(18) . . . . ? 
C2 C5 C21 C26 76(2) . . . . ? 
C31 C5 C21 C26 -161.4(17) . . . . ? 
C2 C5 C21 C22 -100(2) . . . . ? 
C31 C5 C21 C22 23(2) . . . . ? 
C26 C21 C22 C23 -5(3) . . . . ? 
C5 C21 C22 C23 170.7(19) . . . . ? 
C26 C21 C22 C6 173.1(17) . . . . ? 
C5 C21 C22 C6 -11(3) . . . . ? 
O3 C6 C22 C23 5(3) . . . . ? 
C32 C6 C22 C23 170(2) . . . . ? 
O3 C6 C22 C21 -174(2) . . . . ? 
C32 C6 C22 C21 -8(3) . . . . ? 
C21 C22 C23 C24 3(3) . . . . ? 
C6 C22 C23 C24 -175.2(18) . . . . ? 
C22 C23 C24 C25 -1(3) . . . . ? 
C23 C24 C25 C26 1(3) . . . . ? 
C24 C25 C26 C21 -3(3) . . . . ? 
C22 C21 C26 C25 5(3) . . . . ? 
C5 C21 C26 C25 -171(2) . . . . ? 
C2 C5 C31 C36 -74(2) . . . . ? 
C21 C5 C31 C36 161.2(17) . . . . ? 
C2 C5 C31 C32 107(2) . . . . ? 
C21 C5 C31 C32 -18(3) . . . . ? 
O3 C6 C32 C31 178(2) . . . . ? 
C22 C6 C32 C31 14(3) . . . . ? 
O3 C6 C32 C33 -9(3) . . . . ? 
C22 C6 C32 C33 -173.7(18) . . . . ? 
C36 C31 C32 C6 -179(2) . . . . ? 
C5 C31 C32 C6 0(3) . . . . ? 
C36 C31 C32 C33 9(3) . . . . ? 
C5 C31 C32 C33 -172.7(17) . . . . ? 
C6 C32 C33 C34 -180(2) . . . . ? 
C31 C32 C33 C34 -7(3) . . . . ? 
C32 C33 C34 C35 6(3) . . . . ? 
C33 C34 C35 C36 -6(3) . . . . ? 
C32 C31 C36 C35 -10(3) . . . . ? 
C5 C31 C36 C35 171.6(18) . . . . ? 
C34 C35 C36 C31 8(3) . . . . ? 
C4A N1A C1A O1A 178.7(19) . . . . ? 
C11A N1A C1A O1A -5(3) . . . . ? 
C4A N1A C1A C2A -4(2) . . . . ? 
C11A N1A C1A C2A 172.2(16) . . . . ? 
O1A C1A C2A C3A -170(2) . . . . ? 
N1A C1A C2A C3A 12(2) . . . . ? 
O1A C1A C2A C5A -44(3) . . . . ? 
N1A C1A C2A C5A 138.7(17) . . . . ? 
C1A C2A C3A C4A -16(2) . . . . ? 
C5A C2A C3A C4A -142.6(14) . . . . ? 
C1A N1A C4A O2A 172.3(19) . . . . ? 
C11A N1A C4A O2A -4(3) . . . . ? 
C1A N1A C4A C3A -6(2) . . . . ? 
C11A N1A C4A C3A 177.5(15) . . . . ? 
C2A C3A C4A O2A -165(2) . . . . ? 
C2A C3A C4A N1A 14(2) . . . . ? 
C1A C2A C5A C31A 166.2(18) . . . . ? 
C3A C2A C5A C31A -72(2) . . . . ? 
C1A C2A C5A C21A -66(2) . . . . ? 
C3A C2A C5A C21A 55(2) . . . . ? 
C1A N1A C11A C12A 132(2) . . . . ? 
C4A N1A C11A C12A -53(2) . . . . ? 
C1A N1A C11A C16A -47(3) . . . . ? 
C4A N1A C11A C16A 129(2) . . . . ? 
C16A C11A C12A C13A -2(3) . . . . ? 
N1A C11A C12A C13A 179.5(17) . . . . ? 
C11A C12A C13A C14A -1(3) . . . . ? 
C11A C12A C13A Cl1A -177.4(15) . . . . ? 
C12A C13A C14A C15A 3(3) . . . . ? 
Cl1A C13A C14A C15A 179.5(15) . . . . ? 
C12A C13A C14A C17A 176.9(18) . . . . ? 
Cl1A C13A C14A C17A -7(3) . . . . ? 
C13A C14A C15A C16A -2(3) . . . . ? 
C17A C14A C15A C16A -175.6(19) . . . . ? 
C14A C15A C16A C11A -1(3) . . . . ? 
C12A C11A C16A C15A 3(3) . . . . ? 
N1A C11A C16A C15A -178.2(17) . . . . ? 
C2A C5A C21A C26A 72(2) . . . . ? 
C31A C5A C21A C26A -162.2(17) . . . . ? 
C2A C5A C21A C22A -104(2) . . . . ? 
C31A C5A C21A C22A 22(2) . . . . ? 
C26A C21A C22A C23A 2(3) . . . . ? 
C5A C21A C22A C23A 177.2(18) . . . . ? 
C26A C21A C22A C6A 175.8(18) . . . . ? 
C5A C21A C22A C6A -9(3) . . . . ? 
O3A C6A C22A C23A -11(3) . . . . ? 
C32A C6A C22A C23A 170.9(19) . . . . ? 
O3A C6A C22A C21A 174(2) . . . . ? 
C32A C6A C22A C21A -3(3) . . . . ? 
C21A C22A C23A C24A -3(3) . . . . ? 
C6A C22A C23A C24A -177(2) . . . . ? 
C22A C23A C24A C25A 5(4) . . . . ? 
C23A C24A C25A C26A -4(4) . . . . ? 
C22A C21A C26A C25A -2(3) . . . . ? 
C5A C21A C26A C25A -177.3(19) . . . . ? 
C24A C25A C26A C21A 3(3) . . . . ? 
C2A C5A C31A C36A -65(2) . . . . ? 
C21A C5A C31A C36A 166.4(17) . . . . ? 
C2A C5A C31A C32A 103(2) . . . . ? 
C21A C5A C31A C32A -26(2) . . . . ? 
O3A C6A C32A C33A 11(3) . . . . ? 
C22A C6A C32A C33A -171.1(18) . . . . ? 
O3A C6A C32A C31A -178(2) . . . . ? 
C22A C6A C32A C31A -1(3) . . . . ? 
C36A C31A C32A C33A -5(3) . . . . ? 
C5A C31A C32A C33A -173.0(17) . . . . ? 
C36A C31A C32A C6A -176.1(19) . . . . ? 
C5A C31A C32A C6A 16(3) . . . . ? 
C6A C32A C33A C34A 176(2) . . . . ? 
C31A C32A C33A C34A 5(3) . . . . ? 
C32A C33A C34A C35A -4(3) . . . . ? 
C33A C34A C35A C36A 3(3) . . . . ? 
C32A C31A C36A C35A 5(3) . . . . ? 
C5A C31A C36A C35A 172.4(17) . . . . ? 
C34A C35A C36A C31A -3(3) . . . . ? 
  
_refine_diff_density_max    0.341 
_refine_diff_density_min   -0.382 
_refine_diff_density_rms    0.086 
  
_shelxl_version_number 2014/6 
  
  
  
