# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_190326_lnn_3_160_13_0m
_database_code_depnum_ccdc_archive 'CCDC 1907742'
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H22 N4 O3'
_chemical_formula_weight         510.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0659(3)
_cell_length_b                   20.0575(6)
_cell_length_c                   11.9398(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.8680(10)
_cell_angle_gamma                90
_cell_volume                     2476.25(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.348
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20758
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5446
_reflns_number_gt                4689
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0496P)²+1.4048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5446
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
O1 O 0.05699(14) 0.38082(7) 0.93757(14) 0.0484(4) Uani 1 1 d . . . . .
O2 O 0.31222(10) 0.31121(5) 0.77604(10) 0.0289(3) Uani 1 1 d . . . . .
O3 O 0.54358(11) 0.38707(6) 0.60120(11) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.39785(12) 0.47621(7) 0.82198(12) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.22694(13) 0.40879(7) 0.88389(12) 0.0298(3) Uani 1 1 d . . . . .
H2 H 0.280866 0.392997 0.851220 0.036 Uiso 1 1 calc R U . . .
N3 N 0.33394(13) 0.36658(7) 0.57748(12) 0.0299(3) Uani 1 1 d . . . . .
H3 H 0.285214 0.340558 0.603116 0.036 Uiso 1 1 calc R U . . .
N4 N 0.08519(13) 0.37497(7) 0.53367(13) 0.0326(3) Uani 1 1 d . . . . .
C1 C 0.48181(16) 0.50913(9) 0.78775(15) 0.0328(4) Uani 1 1 d . . . . .
H1 H 0.520482 0.486310 0.739363 0.039 Uiso 1 1 calc R U . . .
C2 C 0.51780(17) 0.57566(9) 0.81809(16) 0.0373(4) Uani 1 1 d . . . . .
H2A H 0.579581 0.596779 0.791481 0.045 Uiso 1 1 calc R U . . .
C3 C 0.46226(17) 0.60949(9) 0.88668(16) 0.0361(4) Uani 1 1 d . . . . .
H3A H 0.485240 0.654571 0.908423 0.043 Uiso 1 1 calc R U . . .
C4 C 0.37064(15) 0.57714(8) 0.92500(14) 0.0300(3) Uani 1 1 d . . . . .
C5 C 0.34242(14) 0.50967(8) 0.89121(13) 0.0261(3) Uani 1 1 d . . . . .
C6 C 0.24933(14) 0.47438(8) 0.92609(14) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.18762(16) 0.50666(9) 0.99323(15) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.126017 0.483579 1.017400 0.042 Uiso 1 1 calc R U . . .
C8 C 0.21688(17) 0.57415(10) 1.02556(16) 0.0393(4) Uani 1 1 d . . . . .
H8 H 0.173631 0.596062 1.071053 0.047 Uiso 1 1 calc R U . . .
C9 C 0.30521(17) 0.60858(9) 0.99334(16) 0.0369(4) Uani 1 1 d . . . . .
H9 H 0.323139 0.653859 1.016702 0.044 Uiso 1 1 calc R U . . .
C10 C 0.13273(15) 0.36653(8) 0.88696(15) 0.0305(3) Uani 1 1 d . . . . .
C11 C 0.11931(15) 0.30102(8) 0.82216(14) 0.0286(3) Uani 1 1 d . . . . .
C12 C 0.20413(14) 0.27365(8) 0.77093(14) 0.0271(3) Uani 1 1 d . . . . .
C13 C 0.17718(17) 0.21458(9) 0.70730(16) 0.0344(4) Uani 1 1 d . . . . .
H13 H 0.236343 0.197197 0.673422 0.041 Uiso 1 1 calc R U . . .
C14 C 0.06333(18) 0.18075(10) 0.69313(17) 0.0402(4) Uani 1 1 d . . . . .
H14 H 0.043802 0.140331 0.648815 0.048 Uiso 1 1 calc R U . . .
C15 C -0.02150(18) 0.20604(10) 0.74366(18) 0.0424(4) Uani 1 1 d . . . . .
H15 H -0.099380 0.182907 0.734404 0.051 Uiso 1 1 calc R U . . .
C16 C 0.00673(17) 0.26489(9) 0.80757(17) 0.0376(4) Uani 1 1 d . . . . .
H16 H -0.052077 0.281339 0.842689 0.045 Uiso 1 1 calc R U . . .
C17 C 0.42995(14) 0.28064(8) 0.79244(14) 0.0257(3) Uani 1 1 d . . . . .
C18 C 0.47708(16) 0.23142(8) 0.87870(15) 0.0306(3) Uani 1 1 d . . . . .
H18 H 0.425230 0.215150 0.921314 0.037 Uiso 1 1 calc R U . . .
C19 C 0.60039(16) 0.20609(8) 0.90237(15) 0.0328(4) Uani 1 1 d . . . . .
H19 H 0.632581 0.171900 0.960487 0.039 Uiso 1 1 calc R U . . .
C20 C 0.67671(16) 0.23053(9) 0.84144(15) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.761590 0.213607 0.858519 0.040 Uiso 1 1 calc R U . . .
C21 C 0.62895(15) 0.27958(8) 0.75580(15) 0.0297(3) Uani 1 1 d . . . . .
H21 H 0.682080 0.296223 0.714758 0.036 Uiso 1 1 calc R U . . .
C22 C 0.50422(14) 0.30532(8) 0.72810(13) 0.0250(3) Uani 1 1 d . . . . .
C23 C 0.46276(15) 0.35756(8) 0.63092(13) 0.0259(3) Uani 1 1 d . . . . .
C24 C 0.26721(15) 0.41156(8) 0.48703(14) 0.0294(3) Uani 1 1 d . . . . .
C25 C 0.31959(17) 0.45130(9) 0.42245(15) 0.0359(4) Uani 1 1 d . . . . .
H25 H 0.409972 0.450355 0.438080 0.043 Uiso 1 1 calc R U . . .
C26 C 0.23786(18) 0.49371(10) 0.33232(16) 0.0405(4) Uani 1 1 d . . . . .
H26 H 0.274704 0.521050 0.287887 0.049 Uiso 1 1 calc R U . . .
C27 C 0.10763(18) 0.49641(9) 0.30753(16) 0.0387(4) Uani 1 1 d . . . . .
H27 H 0.054838 0.524719 0.245620 0.046 Uiso 1 1 calc R U . . .
C28 C 0.05145(16) 0.45687(8) 0.37440(14) 0.0322(4) Uani 1 1 d . . . . .
C29 C 0.13102(15) 0.41401(8) 0.46435(14) 0.0288(3) Uani 1 1 d . . . . .
C30 C -0.03969(16) 0.37819(9) 0.51504(16) 0.0365(4) Uani 1 1 d . . . . .
H30 H -0.072740 0.350698 0.562249 0.044 Uiso 1 1 calc R U . . .
C31 C -0.12645(16) 0.42011(9) 0.42911(17) 0.0383(4) Uani 1 1 d . . . . .
H31 H -0.215374 0.421163 0.419671 0.046 Uiso 1 1 calc R U . . .
C32 C -0.08073(17) 0.45912(9) 0.35976(16) 0.0374(4) Uani 1 1 d . . . . .
H32 H -0.137835 0.487859 0.301490 0.045 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
O1 C10 1.2290(19) . ?
O2 C17 1.3893(17) . ?
O2 C12 1.3964(18) . ?
O3 C23 1.2256(19) . ?
N1 C1 1.318(2) . ?
N1 C5 1.3679(19) . ?
N2 C10 1.354(2) . ?
N2 C6 1.399(2) . ?
N2 H2 0.8800 . ?
N3 C23 1.351(2) . ?
N3 C24 1.399(2) . ?
N3 H3 0.8800 . ?
N4 C30 1.321(2) . ?
N4 C29 1.362(2) . ?
C1 C2 1.403(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.410(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.415(2) . ?
C4 C9 1.417(2) . ?
C5 C6 1.429(2) . ?
C6 C7 1.385(2) . ?
C7 C8 1.413(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.505(2) . ?
C11 C16 1.397(2) . ?
C11 C12 1.402(2) . ?
C12 C13 1.382(2) . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.387(2) . ?
C17 C22 1.400(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.508(2) . ?
C24 C25 1.373(2) . ?
C24 C29 1.434(2) . ?
C25 C26 1.416(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.416(2) . ?
C27 H27 0.9500 . ?
C28 C32 1.411(2) . ?
C28 C29 1.412(2) . ?
C30 C31 1.407(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(3) . ?
C31 H31 0.9500 . ?
C32 H32 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
C17 O2 C12 120.91(12) . . ?
C1 N1 C5 117.33(14) . . ?
C10 N2 C6 128.18(13) . . ?
C10 N2 H2 115.9 . . ?
C6 N2 H2 115.9 . . ?
C23 N3 C24 128.98(14) . . ?
C23 N3 H3 115.5 . . ?
C24 N3 H3 115.5 . . ?
C30 N4 C29 117.61(15) . . ?
N1 C1 C2 124.27(16) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 118.70(16) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.65(16) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 117.31(15) . . ?
C3 C4 C9 123.76(16) . . ?
C5 C4 C9 118.92(16) . . ?
N1 C5 C4 122.73(14) . . ?
N1 C5 C6 117.26(14) . . ?
C4 C5 C6 119.98(14) . . ?
C7 C6 N2 125.98(15) . . ?
C7 C6 C5 119.50(15) . . ?
N2 C6 C5 114.49(13) . . ?
C6 C7 C8 119.58(17) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 121.81(16) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C4 120.21(16) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
O1 C10 N2 122.27(16) . . ?
O1 C10 C11 119.77(15) . . ?
N2 C10 C11 117.93(13) . . ?
C16 C11 C12 116.64(16) . . ?
C16 C11 C10 115.92(14) . . ?
C12 C11 C10 127.39(14) . . ?
C13 C12 O2 120.03(14) . . ?
C13 C12 C11 121.92(15) . . ?
O2 C12 C11 117.77(14) . . ?
C12 C13 C14 119.69(16) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.76(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.06(16) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.92(16) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C18 C17 O2 120.29(13) . . ?
C18 C17 C22 121.34(14) . . ?
O2 C17 C22 118.09(14) . . ?
C19 C18 C17 119.61(15) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.17(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.77(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.55(15) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 117.54(14) . . ?
C21 C22 C23 116.26(13) . . ?
C17 C22 C23 126.19(13) . . ?
O3 C23 N3 123.70(15) . . ?
O3 C23 C22 120.32(14) . . ?
N3 C23 C22 115.91(13) . . ?
C25 C24 N3 126.56(15) . . ?
C25 C24 C29 119.98(15) . . ?
N3 C24 C29 113.46(14) . . ?
C24 C25 C26 119.50(16) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 121.84(16) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 119.80(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C32 C28 C29 116.86(15) . . ?
C32 C28 C27 123.80(16) . . ?
C29 C28 C27 119.31(16) . . ?
N4 C29 C28 123.09(15) . . ?
N4 C29 C24 117.35(14) . . ?
C28 C29 C24 119.55(15) . . ?
N4 C30 C31 123.60(16) . . ?
N4 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C32 C31 C30 118.83(16) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C28 120.00(16) . . ?
C31 C32 H32 120.0 . . ?
C28 C32 H32 120.0 . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_190603_lnn_4_17_4_0m
_database_code_depnum_ccdc_archive 'CCDC 1952681'
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C34 H26 N4 O3'
_chemical_formula_sum            'C36 H28 Cl6 N4 O3'
_chemical_formula_weight         777.32
_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'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1345(3)
_cell_length_b                   14.3083(3)
_cell_length_c                   20.8054(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.0810(10)
_cell_angle_gamma                90
_cell_volume                     3503.78(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9230
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0712 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.9162.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6398
_reflns_number_total             7156
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.706
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.035
_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)+(0.0535P)²+5.2836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C1(H1), C2(H2A), C3(H3A), C7(H7), C8(H8), C9(H9), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.87313(6) 0.51576(6) 0.23997(3) 0.04756(18) Uani 1 1 d . . . . .
Cl2 Cl 0.73462(8) 0.55653(7) 0.33073(5) 0.0699(3) Uani 1 1 d . . . . .
Cl3 Cl 0.87139(9) 0.38442(10) 0.34318(7) 0.1056(5) Uani 1 1 d . . . . .
C35 C 0.7909(2) 0.4664(2) 0.28984(15) 0.0483(7) Uani 1 1 d . . . . .
H35 H 0.725741 0.432805 0.260165 0.058 Uiso 1 1 calc R . . . .
Cl4 Cl 0.86850(6) 0.07980(5) 0.32024(3) 0.04528(17) Uani 1 1 d . . . . .
Cl5 Cl 1.08402(7) 0.14545(6) 0.39760(4) 0.0553(2) Uani 1 1 d . . . . .
Cl6 Cl 1.01273(7) -0.04394(5) 0.41401(5) 0.0577(2) Uani 1 1 d . . . . .
C36 C 0.9674(2) 0.07236(17) 0.39743(13) 0.0337(5) Uani 1 1 d . . . . .
H36 H 0.930211 0.093878 0.432747 0.040 Uiso 1 1 calc R . . . .
O1 O 0.37381(17) 0.27190(13) 0.60370(9) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.63534(13) 0.23553(11) 0.57829(8) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.79373(15) 0.18399(12) 0.44922(9) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.31908(19) 0.24801(14) 0.36456(10) 0.0349(5) Uani 1 1 d . . . . .
N2 N 0.37906(16) 0.25456(13) 0.49555(9) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.411874 0.221257 0.469875 0.032 Uiso 1 1 calc R . . . .
N3 N 0.67436(16) 0.30515(13) 0.45176(9) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.652930 0.343995 0.479193 0.033 Uiso 1 1 calc R . . . .
N4 N 0.53514(15) 0.44875(13) 0.42169(9) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.2903(3) 0.2423(2) 0.29933(13) 0.0471(7) Uani 1 1 d . . . . .
H1 H 0.320920 0.192750 0.278749 0.057 Uiso 1 1 calc R . . . .
C2 C 0.2164(3) 0.3060(3) 0.25871(15) 0.0593(10) Uani 1 1 d . . . . .
H2A H 0.198313 0.299271 0.211889 0.071 Uiso 1 1 calc R . . . .
C3 C 0.1716(3) 0.3769(2) 0.28691(17) 0.0580(10) Uani 1 1 d . . . . .
H3A H 0.120063 0.419288 0.259956 0.070 Uiso 1 1 calc R . . . .
C4 C 0.2012(2) 0.38801(19) 0.35650(15) 0.0426(7) Uani 1 1 d . . . . .
C5 C 0.27539(19) 0.32020(16) 0.39331(12) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.30665(18) 0.32626(15) 0.46377(12) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.2670(2) 0.39829(17) 0.49544(14) 0.0348(5) Uani 1 1 d . . . . .
H7 H 0.288130 0.402555 0.542410 0.042 Uiso 1 1 calc R . . . .
C8 C 0.1946(2) 0.46610(19) 0.45761(18) 0.0472(7) Uani 1 1 d . . . . .
H8 H 0.168084 0.516220 0.479752 0.057 Uiso 1 1 calc R . . . .
C9 C 0.1620(2) 0.4616(2) 0.39067(18) 0.0511(8) Uani 1 1 d . . . . .
H9 H 0.112726 0.507895 0.366558 0.061 Uiso 1 1 calc R . . . .
C10 C 0.40501(18) 0.22995(15) 0.56023(11) 0.0249(4) Uani 1 1 d . . . . .
C11 C 0.47523(18) 0.14198(15) 0.57418(10) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.4232(2) 0.05563(17) 0.57793(11) 0.0312(5) Uani 1 1 d . . . . .
C13 C 0.4914(2) -0.02339(17) 0.59241(13) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.457322 -0.082516 0.595249 0.046 Uiso 1 1 calc R . . . .
C14 C 0.6081(2) -0.01726(17) 0.60274(13) 0.0375(6) Uani 1 1 d . . . . .
H14 H 0.653102 -0.072136 0.612761 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6603(2) 0.06798(17) 0.59867(12) 0.0316(5) Uani 1 1 d . . . . .
H15 H 0.740484 0.072125 0.605454 0.038 Uiso 1 1 calc R . . . .
C16 C 0.59280(18) 0.14688(15) 0.58447(10) 0.0241(4) Uani 1 1 d . . . . .
C17 C 0.75250(18) 0.24928(15) 0.59950(11) 0.0251(4) Uani 1 1 d . . . . .
C18 C 0.8034(2) 0.25371(17) 0.66668(12) 0.0331(5) Uani 1 1 d . . . . .
H18 H 0.760501 0.242310 0.698462 0.040 Uiso 1 1 calc R . . . .
C19 C 0.9177(2) 0.27501(18) 0.68662(12) 0.0356(5) Uani 1 1 d . . . . .
H19 H 0.954315 0.277677 0.732476 0.043 Uiso 1 1 calc R . . . .
C20 C 0.9789(2) 0.29247(17) 0.63974(13) 0.0328(5) Uani 1 1 d . . . . .
H20 H 1.056778 0.309398 0.654051 0.039 Uiso 1 1 calc R . . . .
C21 C 0.92935(18) 0.28583(15) 0.57243(12) 0.0277(5) Uani 1 1 d . . . . .
C22 C 0.81360(18) 0.26272(14) 0.55188(11) 0.0228(4) Uani 1 1 d . . . . .
C23 C 0.75954(18) 0.24640(15) 0.47948(11) 0.0243(4) Uani 1 1 d . . . . .
C24 C 0.61521(18) 0.31266(15) 0.38492(10) 0.0244(4) Uani 1 1 d . . . . .
C25 C 0.6238(2) 0.25156(17) 0.33526(12) 0.0307(5) Uani 1 1 d . . . . .
H25 H 0.669875 0.197255 0.345107 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5633(2) 0.27053(19) 0.26944(12) 0.0355(5) Uani 1 1 d . . . . .
H26 H 0.568207 0.227514 0.235466 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4981(2) 0.34871(19) 0.25321(12) 0.0346(5) Uani 1 1 d . . . . .
H27 H 0.460432 0.360634 0.208321 0.041 Uiso 1 1 calc R . . . .
C28 C 0.48686(19) 0.41199(16) 0.30354(11) 0.0273(5) Uani 1 1 d . . . . .
C29 C 0.54362(17) 0.39281(15) 0.37003(10) 0.0225(4) Uani 1 1 d . . . . .
C30 C 0.47110(19) 0.52397(16) 0.40795(12) 0.0286(5) Uani 1 1 d . . . . .
H30 H 0.463989 0.563056 0.443629 0.034 Uiso 1 1 calc R . . . .
C31 C 0.4127(2) 0.54958(17) 0.34347(12) 0.0328(5) Uani 1 1 d . . . . .
H31 H 0.368386 0.605024 0.336105 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4205(2) 0.49408(18) 0.29176(12) 0.0328(5) Uani 1 1 d . . . . .
H32 H 0.381473 0.510459 0.247883 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2959(2) 0.0491(2) 0.56702(16) 0.0467(7) Uani 1 1 d . . . . .
H33A H 0.272501 0.080948 0.603233 0.070 Uiso 1 1 calc GR . . . .
H33B H 0.273341 -0.016754 0.565915 0.070 Uiso 1 1 calc GR . . . .
H33C H 0.259232 0.078862 0.524812 0.070 Uiso 1 1 calc GR . . . .
C34 C 1.0005(2) 0.3049(2) 0.52362(14) 0.0429(6) Uani 1 1 d . . . . .
H34A H 1.023520 0.245571 0.507340 0.064 Uiso 1 1 calc GR . . . .
H34B H 1.068272 0.340479 0.545557 0.064 Uiso 1 1 calc GR . . . .
H34C H 0.955930 0.341178 0.486288 0.064 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
Cl1 C35 1.753(3) . ?
Cl2 C35 1.771(3) . ?
Cl3 C35 1.742(3) . ?
C35 H35 1.0000 . ?
Cl4 C36 1.759(3) . ?
Cl5 C36 1.759(3) . ?
Cl6 C36 1.760(3) . ?
C36 H36 1.0000 . ?
O1 C10 1.220(3) . ?
O2 C16 1.387(3) . ?
O2 C17 1.396(3) . ?
O3 C23 1.222(3) . ?
N1 C1 1.319(3) . ?
N1 C5 1.364(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.407(3) . ?
N2 C10 1.352(3) . ?
N3 H3 0.8800 . ?
N3 C23 1.348(3) . ?
N3 C24 1.405(3) . ?
N4 C29 1.364(3) . ?
N4 C30 1.317(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.407(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.351(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.413(5) . ?
C4 C5 1.415(3) . ?
C4 C9 1.415(5) . ?
C5 C6 1.425(3) . ?
C6 C7 1.372(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.354(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.508(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.390(4) . ?
C12 C33 1.508(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C17 C18 1.385(3) . ?
C17 C22 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 C22 1.405(3) . ?
C21 C34 1.509(3) . ?
C22 C23 1.508(3) . ?
C24 C25 1.377(3) . ?
C24 C29 1.427(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.414(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.416(3) . ?
C28 C29 1.414(3) . ?
C28 C32 1.411(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.359(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
Cl1 C35 Cl2 109.40(17) . . ?
Cl1 C35 H35 107.9 . . ?
Cl2 C35 H35 107.9 . . ?
Cl3 C35 Cl1 109.70(17) . . ?
Cl3 C35 Cl2 113.97(18) . . ?
Cl3 C35 H35 107.9 . . ?
Cl4 C36 Cl6 110.33(14) . . ?
Cl4 C36 H36 108.8 . . ?
Cl5 C36 Cl4 109.62(14) . . ?
Cl5 C36 Cl6 110.43(13) . . ?
Cl5 C36 H36 108.8 . . ?
Cl6 C36 H36 108.8 . . ?
C16 O2 C17 118.22(16) . . ?
C1 N1 C5 117.6(2) . . ?
C6 N2 H2 115.6 . . ?
C10 N2 H2 115.6 . . ?
C10 N2 C6 128.7(2) . . ?
C23 N3 H3 115.7 . . ?
C23 N3 C24 128.67(19) . . ?
C24 N3 H3 115.7 . . ?
C30 N4 C29 117.51(19) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C9 124.4(3) . . ?
C9 C4 C5 119.0(3) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 C6 117.6(2) . . ?
C4 C5 C6 119.3(2) . . ?
N2 C6 C5 114.7(2) . . ?
C7 C6 N2 125.0(2) . . ?
C7 C6 C5 120.2(2) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
O1 C10 N2 124.8(2) . . ?
O1 C10 C11 122.0(2) . . ?
N2 C10 C11 113.13(18) . . ?
C12 C11 C10 120.4(2) . . ?
C16 C11 C10 119.83(19) . . ?
C16 C11 C12 119.7(2) . . ?
C11 C12 C33 120.4(2) . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 C33 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
O2 C16 C11 114.99(18) . . ?
C15 C16 O2 123.5(2) . . ?
C15 C16 C11 121.6(2) . . ?
C18 C17 O2 119.7(2) . . ?
C18 C17 C22 122.0(2) . . ?
C22 C17 O2 118.28(19) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 118.7(2) . . ?
C20 C21 C34 119.2(2) . . ?
C22 C21 C34 122.1(2) . . ?
C17 C22 C21 118.9(2) . . ?
C17 C22 C23 120.90(19) . . ?
C21 C22 C23 120.03(19) . . ?
O3 C23 N3 123.8(2) . . ?
O3 C23 C22 120.54(19) . . ?
N3 C23 C22 115.65(18) . . ?
N3 C24 C29 114.44(18) . . ?
C25 C24 N3 125.5(2) . . ?
C25 C24 C29 120.1(2) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.2(2) . . ?
C32 C28 C27 123.9(2) . . ?
C32 C28 C29 116.9(2) . . ?
N4 C29 C24 117.35(19) . . ?
N4 C29 C28 123.0(2) . . ?
C28 C29 C24 119.62(19) . . ?
N4 C30 H30 118.2 . . ?
N4 C30 C31 123.6(2) . . ?
C31 C30 H30 118.2 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31 120.4 . . ?
C28 C32 H32 120.1 . . ?
C31 C32 C28 119.7(2) . . ?
C31 C32 H32 120.1 . . ?
C12 C33 H33A 109.5 . . ?
C12 C33 H33B 109.5 . . ?
C12 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
