# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1545082'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 F2 N O2'
_chemical_formula_weight         413.40

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.821(3)
_cell_length_b                   11.239(4)
_cell_length_c                   11.410(4)
_cell_angle_alpha                81.907(5)
_cell_angle_beta                 70.268(5)
_cell_angle_gamma                69.729(5)
_cell_volume                     998.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4065
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      31.30

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10962
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         32.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6302
_reflns_number_gt                4435
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1525P)²+0.0145P] 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         6302
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.2073
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6254(3) 0.89907(18) -0.26291(16) 0.0642(4) Uani 1 1 d . . . . .
C2 C 0.7560(3) 0.79168(18) -0.30975(14) 0.0646(4) Uani 1 1 d . . . . .
H2 H 0.8264 0.7899 -0.3917 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7802(2) 0.68561(16) -0.23125(13) 0.0553(4) Uani 1 1 d . . . . .
H3 H 0.8657 0.6105 -0.2614 0.066 Uiso 1 1 calc R U . . .
C4 C 0.67791(18) 0.69069(13) -0.10819(12) 0.0431(3) Uani 1 1 d . . . . .
C5 C 0.54898(19) 0.80184(14) -0.06460(13) 0.0488(3) Uani 1 1 d . . . . .
H5 H 0.4811 0.8059 0.0182 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5201(2) 0.90692(16) -0.14285(16) 0.0601(4) Uani 1 1 d . . . . .
H6 H 0.4313 0.9811 -0.1146 0.072 Uiso 1 1 calc R U . . .
C7 C 0.70712(19) 0.57344(13) -0.02741(12) 0.0470(3) Uani 1 1 d . . . . .
C8 C 0.71293(17) 0.58890(12) 0.09498(11) 0.0408(3) Uani 1 1 d . . . . .
C9 C 0.74184(17) 0.68776(12) 0.13404(11) 0.0411(3) Uani 1 1 d . . . . .
H9 H 0.7506 0.7618 0.0884 0.049 Uiso 1 1 calc R U . . .
C10 C 0.75566(17) 0.65731(11) 0.25455(11) 0.0392(3) Uani 1 1 d . . . . .
C11 C 0.73477(15) 0.53720(11) 0.28790(11) 0.0375(3) Uani 1 1 d . . . . .
C12 C 0.76983(17) 0.74562(11) 0.33109(11) 0.0404(3) Uani 1 1 d . . . . .
C13 C 0.86785(16) 0.83363(11) 0.26662(11) 0.0385(3) Uani 1 1 d . . . . .
C14 C 0.99822(17) 0.80426(13) 0.15488(13) 0.0445(3) Uani 1 1 d . . . . .
H14 H 1.0243 0.7287 0.1166 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0901(2) 0.88681(16) 0.09977(15) 0.0535(3) Uani 1 1 d . . . . .
H15 H 1.1770 0.8679 0.0245 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0500(2) 0.99641(15) 0.15858(16) 0.0556(4) Uani 1 1 d . . . . .
C17 C 0.9267(2) 1.02736(14) 0.27000(16) 0.0564(4) Uani 1 1 d . . . . .
H17 H 0.9050 1.1018 0.3085 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8339(2) 0.94500(13) 0.32503(14) 0.0482(3) Uani 1 1 d . . . . .
H18 H 0.7487 0.9644 0.4011 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6881(2) 0.37403(13) 0.19088(14) 0.0503(3) Uani 1 1 d . . . . .
H19A H 0.7980 0.3090 0.1633 0.060 Uiso 1 1 calc R U . . .
H19B H 0.6255 0.3774 0.1343 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5913(2) 0.34218(15) 0.32148(15) 0.0536(3) Uani 1 1 d . . . . .
H20A H 0.4751 0.3992 0.3431 0.064 Uiso 1 1 calc R U . . .
H20B H 0.5883 0.2563 0.3249 0.064 Uiso 1 1 calc R U . . .
C21 C 0.67195(17) 0.35342(12) 0.41368(13) 0.0440(3) Uani 1 1 d . . . . .
C22 C 0.74160(15) 0.45184(11) 0.39679(11) 0.0391(3) Uani 1 1 d . . . . .
C23 C 0.81682(19) 0.46369(14) 0.48234(13) 0.0487(3) Uani 1 1 d . . . . .
H23 H 0.8650 0.5278 0.4710 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8203(2) 0.38078(16) 0.58391(15) 0.0572(4) Uani 1 1 d . . . . .
H24 H 0.8698 0.3897 0.6410 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7503(2) 0.28457(16) 0.60064(16) 0.0614(4) Uani 1 1 d . . . . .
H25 H 0.7525 0.2289 0.6690 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6776(2) 0.27116(15) 0.51630(15) 0.0559(4) Uani 1 1 d . . . . .
H26 H 0.6313 0.2059 0.5280 0.067 Uiso 1 1 calc R U . . .
F1 F 0.5995(2) 1.00324(13) -0.33870(13) 0.1025(5) Uani 1 1 d . . . . .
F2 F 1.13714(18) 1.07832(13) 0.10266(12) 0.0866(4) Uani 1 1 d . . . . .
N1 N 0.71119(15) 0.49744(10) 0.19001(10) 0.0408(2) Uani 1 1 d . . . . .
O1 O 0.7315(2) 0.47069(11) -0.06717(11) 0.0764(4) Uani 1 1 d . . . . .
O2 O 0.70153(17) 0.75040(11) 0.44373(9) 0.0585(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.3541(19) . ?
C1 C6 1.366(3) . ?
C1 C2 1.368(3) . ?
C2 C3 1.386(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.382(2) . ?
C4 C7 1.4952(19) . ?
C5 C6 1.380(2) . ?
C7 O1 1.2228(18) . ?
C7 C8 1.4510(18) . ?
C8 C9 1.3822(18) . ?
C8 N1 1.3851(15) . ?
C9 C10 1.4050(17) . ?
C10 C11 1.4076(16) . ?
C10 C12 1.4721(17) . ?
C11 N1 1.3609(16) . ?
C11 C22 1.4638(16) . ?
C12 O2 1.2214(16) . ?
C12 C13 1.4918(17) . ?
C13 C14 1.3864(19) . ?
C13 C18 1.3931(18) . ?
C14 C15 1.388(2) . ?
C15 C16 1.365(2) . ?
C16 F2 1.3562(17) . ?
C16 C17 1.360(3) . ?
C17 C18 1.392(2) . ?
C19 N1 1.4683(17) . ?
C19 C20 1.510(2) . ?
C20 C21 1.495(2) . ?
C21 C26 1.3895(19) . ?
C21 C22 1.4032(18) . ?
C22 C23 1.3949(18) . ?
C23 C24 1.3829(19) . ?
C24 C25 1.383(2) . ?
C25 C26 1.373(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 C1 C6 118.14(19) . . ?
F1 C1 C2 118.62(17) . . ?
C6 C1 C2 123.24(15) . . ?
C1 C2 C3 117.93(15) . . ?
C2 C3 C4 120.46(16) . . ?
C5 C4 C3 119.51(13) . . ?
C5 C4 C7 121.86(12) . . ?
C3 C4 C7 118.60(13) . . ?
C6 C5 C4 120.61(14) . . ?
C1 C6 C5 118.21(16) . . ?
O1 C7 C8 123.34(13) . . ?
O1 C7 C4 120.19(12) . . ?
C8 C7 C4 116.39(11) . . ?
C9 C8 N1 107.11(11) . . ?
C9 C8 C7 127.49(12) . . ?
N1 C8 C7 124.96(11) . . ?
C8 C9 C10 108.33(11) . . ?
C9 C10 C11 106.99(10) . . ?
C9 C10 C12 123.69(11) . . ?
C11 C10 C12 128.98(11) . . ?
N1 C11 C10 107.42(10) . . ?
N1 C11 C22 118.45(11) . . ?
C10 C11 C22 134.05(11) . . ?
O2 C12 C10 122.21(12) . . ?
O2 C12 C13 119.80(11) . . ?
C10 C12 C13 117.98(11) . . ?
C14 C13 C18 119.21(12) . . ?
C14 C13 C12 122.12(11) . . ?
C18 C13 C12 118.54(12) . . ?
C13 C14 C15 120.42(13) . . ?
C16 C15 C14 118.50(15) . . ?
F2 C16 C17 118.62(15) . . ?
F2 C16 C15 118.24(16) . . ?
C17 C16 C15 123.14(14) . . ?
C16 C17 C18 118.40(14) . . ?
C17 C18 C13 120.29(14) . . ?
N1 C19 C20 109.06(12) . . ?
C21 C20 C19 111.24(12) . . ?
C26 C21 C22 119.11(13) . . ?
C26 C21 C20 122.22(13) . . ?
C22 C21 C20 118.66(11) . . ?
C23 C22 C21 119.28(11) . . ?
C23 C22 C11 122.49(11) . . ?
C21 C22 C11 118.22(11) . . ?
C24 C23 C22 120.47(13) . . ?
C25 C24 C23 120.01(15) . . ?
C26 C25 C24 120.02(13) . . ?
C25 C26 C21 121.10(14) . . ?
C11 N1 C8 110.14(10) . . ?
C11 N1 C19 122.59(11) . . ?
C8 N1 C19 127.27(11) . . ?

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
F1 C1 C2 C3 -179.61(15) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 C4 C7 179.18(14) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C7 C4 C5 C6 -177.04(13) . . . . ?
F1 C1 C6 C5 -178.38(16) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C4 C5 C6 C1 -2.0(2) . . . . ?
C5 C4 C7 O1 134.31(17) . . . . ?
C3 C4 C7 O1 -43.6(2) . . . . ?
C5 C4 C7 C8 -48.66(19) . . . . ?
C3 C4 C7 C8 133.45(14) . . . . ?
O1 C7 C8 C9 157.40(16) . . . . ?
C4 C7 C8 C9 -19.5(2) . . . . ?
O1 C7 C8 N1 -14.0(2) . . . . ?
C4 C7 C8 N1 169.08(12) . . . . ?
N1 C8 C9 C10 -0.78(15) . . . . ?
C7 C8 C9 C10 -173.40(14) . . . . ?
C8 C9 C10 C11 0.12(15) . . . . ?
C8 C9 C10 C12 -173.75(12) . . . . ?
C9 C10 C11 N1 0.60(15) . . . . ?
C12 C10 C11 N1 174.03(13) . . . . ?
C9 C10 C11 C22 177.24(13) . . . . ?
C12 C10 C11 C22 -9.3(2) . . . . ?
C9 C10 C12 O2 142.87(15) . . . . ?
C11 C10 C12 O2 -29.6(2) . . . . ?
C9 C10 C12 C13 -35.57(19) . . . . ?
C11 C10 C12 C13 151.99(13) . . . . ?
O2 C12 C13 C14 154.40(14) . . . . ?
C10 C12 C13 C14 -27.12(17) . . . . ?
O2 C12 C13 C18 -21.43(18) . . . . ?
C10 C12 C13 C18 157.05(12) . . . . ?
C18 C13 C14 C15 -2.13(19) . . . . ?
C12 C13 C14 C15 -177.93(12) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C14 C15 C16 F2 -178.27(13) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
F2 C16 C17 C18 177.91(14) . . . . ?
C15 C16 C17 C18 -1.8(2) . . . . ?
C16 C17 C18 C13 0.2(2) . . . . ?
C14 C13 C18 C17 1.8(2) . . . . ?
C12 C13 C18 C17 177.71(12) . . . . ?
N1 C19 C20 C21 -51.81(16) . . . . ?
C19 C20 C21 C26 -143.50(14) . . . . ?
C19 C20 C21 C22 37.61(18) . . . . ?
C26 C21 C22 C23 0.9(2) . . . . ?
C20 C21 C22 C23 179.81(13) . . . . ?
C26 C21 C22 C11 179.83(12) . . . . ?
C20 C21 C22 C11 -1.24(18) . . . . ?
N1 C11 C22 C23 159.10(13) . . . . ?
C10 C11 C22 C23 -17.2(2) . . . . ?
N1 C11 C22 C21 -19.81(18) . . . . ?
C10 C11 C22 C21 163.84(14) . . . . ?
C21 C22 C23 C24 -1.1(2) . . . . ?
C11 C22 C23 C24 -179.99(13) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C22 C21 C26 C25 -0.2(2) . . . . ?
C20 C21 C26 C25 -179.07(15) . . . . ?
C10 C11 N1 C8 -1.11(15) . . . . ?
C22 C11 N1 C8 -178.36(11) . . . . ?
C10 C11 N1 C19 178.85(12) . . . . ?
C22 C11 N1 C19 1.60(19) . . . . ?
C9 C8 N1 C11 1.18(15) . . . . ?
C7 C8 N1 C11 174.04(13) . . . . ?
C9 C8 N1 C19 -178.78(13) . . . . ?
C7 C8 N1 C19 -5.9(2) . . . . ?
C20 C19 N1 C11 34.40(19) . . . . ?
C20 C19 N1 C8 -145.64(14) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1555924'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 N2 O4'
_chemical_formula_weight         422.42

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                   11.821(15)
_cell_length_b                   9.242(11)
_cell_length_c                   18.97(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.57(2)
_cell_angle_gamma                90
_cell_volume                     2071(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3027
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.27

_exptl_crystal_description       crystal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10874
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3543
_reflns_number_gt                2250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1888P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3543
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2872
_refine_ls_wR_factor_gt          0.2373
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8430(3) 1.0662(5) 0.2764(2) 0.0592(11) Uani 1 1 d . . . . .
C2 C 0.8179(3) 0.9282(5) 0.2984(2) 0.0641(12) Uani 1 1 d . . . . .
H2 H 0.8616 0.8828 0.3339 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7255(3) 0.8594(5) 0.2659(2) 0.0596(11) Uani 1 1 d . . . . .
H3 H 0.7072 0.7658 0.2793 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6600(2) 0.9285(4) 0.21358(19) 0.0496(9) Uani 1 1 d . . . . .
C5 C 0.6850(3) 1.0694(4) 0.1948(2) 0.0639(11) Uani 1 1 d . . . . .
H5 H 0.6397 1.1170 0.1608 0.077 Uiso 1 1 calc R U . . .
C6 C 0.7774(4) 1.1392(5) 0.2265(3) 0.0714(12) Uani 1 1 d . . . . .
H6 H 0.7947 1.2338 0.2144 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5604(3) 0.8466(4) 0.1803(2) 0.0548(10) Uani 1 1 d . . . . .
C8 C 0.5530(2) 0.8364(4) 0.10401(19) 0.0449(9) Uani 1 1 d . . . . .
C9 C 0.6331(2) 0.8738(4) 0.0555(2) 0.0493(9) Uani 1 1 d . . . . .
H9 H 0.7011 0.9212 0.0661 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5949(2) 0.8288(4) -0.01169(18) 0.0439(9) Uani 1 1 d . . . . .
C11 C 0.4897(2) 0.7589(4) -0.0031(2) 0.0428(9) Uani 1 1 d . . . . .
C12 C 0.3640(2) 0.7017(5) 0.0946(2) 0.0620(11) Uani 1 1 d . . . . .
H12A H 0.3424 0.7548 0.1361 0.074 Uiso 1 1 calc R U . . .
H12B H 0.3789 0.6021 0.1082 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2688(2) 0.7078(5) 0.0376(2) 0.0624(12) Uani 1 1 d . . . . .
H13A H 0.2036 0.6555 0.0536 0.075 Uiso 1 1 calc R U . . .
H13B H 0.2465 0.8077 0.0297 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3047(2) 0.6435(4) -0.0302(2) 0.0493(9) Uani 1 1 d . . . . .
C15 C 0.2332(3) 0.5572(4) -0.0733(3) 0.0635(12) Uani 1 1 d . . . . .
H15 H 0.1600 0.5380 -0.0598 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2699(3) 0.5003(4) -0.1355(3) 0.0676(12) Uani 1 1 d . . . . .
H16 H 0.2220 0.4414 -0.1632 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3772(3) 0.5302(4) -0.1568(3) 0.0645(11) Uani 1 1 d . . . . .
H17 H 0.4012 0.4928 -0.1991 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4494(3) 0.6160(4) -0.1153(2) 0.0524(10) Uani 1 1 d . . . . .
H18 H 0.5219 0.6354 -0.1299 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4146(2) 0.6738(4) -0.05173(19) 0.0440(9) Uani 1 1 d . . . . .
C20 C 0.6510(2) 0.8639(3) -0.07678(19) 0.0429(8) Uani 1 1 d . . . . .
C21 C 0.7786(2) 0.8669(4) -0.07401(19) 0.0441(8) Uani 1 1 d . . . . .
C22 C 0.8340(3) 0.9497(4) -0.1234(2) 0.0566(10) Uani 1 1 d . . . . .
H22 H 0.7924 1.0067 -0.1556 0.068 Uiso 1 1 calc R U . . .
C23 C 0.9515(3) 0.9468(5) -0.1242(3) 0.0730(13) Uani 1 1 d . . . . .
H23 H 0.9886 1.0026 -0.1568 0.088 Uiso 1 1 calc R U . . .
C24 C 1.0139(3) 0.8610(6) -0.0767(3) 0.0796(14) Uani 1 1 d . . . . .
H24 H 1.0925 0.8590 -0.0777 0.096 Uiso 1 1 calc R U . . .
C25 C 0.9596(3) 0.7791(5) -0.0280(3) 0.0755(14) Uani 1 1 d . . . . .
H25 H 1.0014 0.7216 0.0038 0.091 Uiso 1 1 calc R U . . .
C26 C 0.8433(3) 0.7824(4) -0.0265(2) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.8072 0.7272 0.0067 0.070 Uiso 1 1 calc R U . . .
N1 N 0.9419(3) 1.1389(5) 0.3102(3) 0.0829(13) Uani 1 1 d . . . . .
N2 N 0.46601(18) 0.7668(3) 0.06585(16) 0.0457(8) Uani 1 1 d . . . . .
O1 O 0.9867(3) 1.0883(5) 0.3637(3) 0.1165(16) Uani 1 1 d . . . . .
O2 O 0.9767(4) 1.2491(6) 0.2829(3) 0.1414(19) Uani 1 1 d . . . . .
O3 O 0.4949(2) 0.7861(4) 0.21820(15) 0.0765(10) Uani 1 1 d . . . . .
O4 O 0.59883(18) 0.8931(3) -0.13241(14) 0.0557(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.373(6) . ?
C1 C2 1.379(6) . ?
C1 N1 1.471(6) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 C7 1.513(5) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.216(5) . ?
C7 C8 1.450(6) . ?
C8 N2 1.388(4) . ?
C8 C9 1.394(5) . ?
C9 C10 1.396(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.417(4) . ?
C10 C20 1.464(5) . ?
C11 N2 1.353(5) . ?
C11 C19 1.478(5) . ?
C12 N2 1.475(4) . ?
C12 C13 1.526(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.496(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.398(5) . ?
C14 C19 1.407(4) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(5) . ?
C18 H18 0.9300 . ?
C20 O4 1.228(4) . ?
C20 C21 1.508(4) . ?
C21 C26 1.394(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 O1 1.216(6) . ?
N1 O2 1.223(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
C6 C1 C2 122.7(4) . . ?
C6 C1 N1 119.3(4) . . ?
C2 C1 N1 117.9(4) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 C7 122.2(3) . . ?
C3 C4 C7 117.9(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O3 C7 C8 123.3(4) . . ?
O3 C7 C4 119.2(4) . . ?
C8 C7 C4 117.4(3) . . ?
N2 C8 C9 106.2(3) . . ?
N2 C8 C7 124.2(3) . . ?
C9 C8 C7 129.1(3) . . ?
C8 C9 C10 109.1(3) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 106.3(3) . . ?
C9 C10 C20 124.3(3) . . ?
C11 C10 C20 129.1(3) . . ?
N2 C11 C10 107.9(3) . . ?
N2 C11 C19 119.2(3) . . ?
C10 C11 C19 132.6(3) . . ?
N2 C12 C13 108.2(3) . . ?
N2 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
N2 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C12 111.5(3) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 119.1(4) . . ?
C15 C14 C13 122.8(3) . . ?
C19 C14 C13 118.1(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 C11 123.4(3) . . ?
C14 C19 C11 117.5(3) . . ?
O4 C20 C10 123.0(3) . . ?
O4 C20 C21 119.3(3) . . ?
C10 C20 C21 117.7(3) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 C20 122.1(3) . . ?
C22 C21 C20 119.0(3) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O1 N1 O2 122.2(5) . . ?
O1 N1 C1 119.8(5) . . ?
O2 N1 C1 118.1(5) . . ?
C11 N2 C8 110.4(3) . . ?
C11 N2 C12 123.0(3) . . ?
C8 N2 C12 126.5(3) . . ?

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
C6 C1 C2 C3 3.2(6) . . . . ?
N1 C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C2 C3 C4 C7 179.9(3) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C7 C4 C5 C6 -179.7(4) . . . . ?
C2 C1 C6 C5 -2.9(7) . . . . ?
N1 C1 C6 C5 179.6(4) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C5 C4 C7 O3 -129.9(4) . . . . ?
C3 C4 C7 O3 48.4(5) . . . . ?
C5 C4 C7 C8 54.4(5) . . . . ?
C3 C4 C7 C8 -127.4(4) . . . . ?
O3 C7 C8 N2 5.4(6) . . . . ?
C4 C7 C8 N2 -179.1(3) . . . . ?
O3 C7 C8 C9 -165.5(4) . . . . ?
C4 C7 C8 C9 10.1(5) . . . . ?
N2 C8 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C10 172.7(3) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C8 C9 C10 C20 173.0(3) . . . . ?
C9 C10 C11 N2 1.8(4) . . . . ?
C20 C10 C11 N2 -172.3(3) . . . . ?
C9 C10 C11 C19 -171.5(3) . . . . ?
C20 C10 C11 C19 14.5(6) . . . . ?
N2 C12 C13 C14 52.4(5) . . . . ?
C12 C13 C14 C15 140.3(4) . . . . ?
C12 C13 C14 C19 -40.8(5) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
C13 C14 C15 C16 179.9(4) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C18 C19 C14 0.1(5) . . . . ?
C17 C18 C19 C11 176.3(3) . . . . ?
C15 C14 C19 C18 -0.4(5) . . . . ?
C13 C14 C19 C18 -179.4(3) . . . . ?
C15 C14 C19 C11 -176.9(3) . . . . ?
C13 C14 C19 C11 4.2(5) . . . . ?
N2 C11 C19 C18 -156.6(3) . . . . ?
C10 C11 C19 C18 16.1(5) . . . . ?
N2 C11 C19 C14 19.7(4) . . . . ?
C10 C11 C19 C14 -167.6(3) . . . . ?
C9 C10 C20 O4 -141.4(3) . . . . ?
C11 C10 C20 O4 31.7(5) . . . . ?
C9 C10 C20 C21 37.3(5) . . . . ?
C11 C10 C20 C21 -149.7(3) . . . . ?
O4 C20 C21 C26 -152.9(4) . . . . ?
C10 C20 C21 C26 28.4(5) . . . . ?
O4 C20 C21 C22 22.9(5) . . . . ?
C10 C20 C21 C22 -155.8(3) . . . . ?
C26 C21 C22 C23 -0.2(6) . . . . ?
C20 C21 C22 C23 -176.2(4) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C20 C21 C26 C25 175.5(4) . . . . ?
C6 C1 N1 O1 165.1(4) . . . . ?
C2 C1 N1 O1 -12.5(6) . . . . ?
C6 C1 N1 O2 -15.3(7) . . . . ?
C2 C1 N1 O2 167.1(5) . . . . ?
C10 C11 N2 C8 -1.5(3) . . . . ?
C19 C11 N2 C8 172.8(3) . . . . ?
C10 C11 N2 C12 -178.3(3) . . . . ?
C19 C11 N2 C12 -4.0(4) . . . . ?
C9 C8 N2 C11 0.6(4) . . . . ?
C7 C8 N2 C11 -172.1(3) . . . . ?
C9 C8 N2 C12 177.3(3) . . . . ?
C7 C8 N2 C12 4.7(5) . . . . ?
C13 C12 N2 C11 -32.0(5) . . . . ?
C13 C12 N2 C8 151.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12A O3 0.97 2.35 2.859(6) 112.2 .
C12 H12A O3 0.97 2.35 2.859(6) 112.2 .
C12 H12A O3 0.97 2.35 2.859(6) 112.2 .

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_exp_1228
_database_code_depnum_ccdc_archive 'CCDC 1842947'
_audit_update_record             
;
2018-05-13 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_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        ?
_chemical_formula_moiety         'C26 H17 Br2 N O2'
_chemical_formula_sum            'C26 H17 Br2 N O2'
_chemical_formula_weight         535.22
_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'
Br Br -0.2901 2.4595 '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                   8.7349(8)
_cell_length_b                   22.1152(14)
_cell_length_c                   11.5746(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.507(9)
_cell_angle_gamma                90
_cell_volume                     2132.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2070
_cell_measurement_theta_min      2.5970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10593
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.489
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  88.00   1.00    1.80    --   11.74  19.00  60.00  113
  2  ω     11.00  36.00   1.00    1.80    --   11.74 -37.00-150.00   25
  3  ω     -4.00  27.00   1.00    1.80    --  -11.59 -99.00-180.00   31
  4  ω    -36.00 -17.00   1.00    1.80    --   11.74 -37.00-150.00   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0496057000
_diffrn_orient_matrix_UB_12      0.0258536000
_diffrn_orient_matrix_UB_13      0.0050708000
_diffrn_orient_matrix_UB_21      0.0689056000
_diffrn_orient_matrix_UB_22      -0.0181442000
_diffrn_orient_matrix_UB_23      0.0257684000
_diffrn_orient_matrix_UB_31      0.0065491000
_diffrn_orient_matrix_UB_32      -0.0057424000
_diffrn_orient_matrix_UB_33      -0.0585685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3729
_reflns_number_total             4967
_reflns_odcompleteness_completeness 99.15
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.825
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.044
_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C2(H2), C15(H15), C19(H19), C26(H26), C18(H18), C22(H22), C12(H12),
 C10(H10), C9(H9), C23(H23), C16(H16), C11(H11)
;
_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
Br1 Br 0.34203(5) 0.13735(2) 0.55707(3) 0.01805(12) Uani 1 1 d . . . . .
Br2 Br 0.90637(5) 0.25124(2) 1.22574(4) 0.02647(13) Uani 1 1 d . . . . .
O1 O 0.6599(3) 0.38601(13) 0.3649(2) 0.0248(7) Uani 1 1 d . . . . .
O2 O 0.8007(3) 0.52002(12) 0.9249(2) 0.0213(6) Uani 1 1 d . . . . .
N1 N 0.7833(4) 0.50493(14) 0.6710(2) 0.0118(7) Uani 1 1 d . . . . .
C24 C 0.4158(4) 0.21325(17) 0.5202(3) 0.0141(8) Uani 1 1 d . . . . .
C25 C 0.5018(4) 0.21630(18) 0.4370(3) 0.0154(8) Uani 1 1 d . . . . .
H25 H 0.515906 0.181903 0.395064 0.019 Uiso 1 1 calc R . . . .
C2 C 0.7129(4) 0.40913(17) 0.6846(3) 0.0118(8) Uani 1 1 d . . . . .
H2 H 0.694627 0.371984 0.715728 0.014 Uiso 1 1 calc R . . . .
C20 C 0.6295(4) 0.37892(17) 0.4607(3) 0.0134(8) Uani 1 1 d . . . . .
C15 C 0.7593(4) 0.41505(17) 1.0569(3) 0.0136(8) Uani 1 1 d . . . . .
H15 H 0.701895 0.448487 1.069651 0.016 Uiso 1 1 calc R . . . .
C19 C 0.9149(4) 0.36571(17) 0.9454(3) 0.0122(8) Uani 1 1 d . . . . .
H19 H 0.959313 0.365616 0.881771 0.015 Uiso 1 1 calc R . . . .
C26 C 0.5663(4) 0.27106(18) 0.4172(3) 0.0155(9) Uani 1 1 d . . . . .
H26 H 0.623228 0.273508 0.361204 0.019 Uiso 1 1 calc R . . . .
C1 C 0.6821(4) 0.42254(17) 0.5611(3) 0.0124(8) Uani 1 1 d . . . . .
C7 C 0.8608(4) 0.56879(18) 0.4867(3) 0.0148(8) Uani 1 1 d . . . . .
C17 C 0.8723(4) 0.31847(17) 1.1169(3) 0.0139(8) Uani 1 1 d . . . . .
C8 C 0.7431(4) 0.52304(18) 0.4570(3) 0.0123(8) Uani 1 1 d . . . . .
C18 C 0.9403(4) 0.31683(18) 1.0236(3) 0.0152(8) Uani 1 1 d . . . . .
H18 H 1.001231 0.283888 1.013566 0.018 Uiso 1 1 calc R . . . .
C4 C 0.7311(4) 0.48276(18) 0.5552(3) 0.0143(8) Uani 1 1 d . . . . .
C22 C 0.4526(4) 0.31919(17) 0.5589(3) 0.0130(8) Uani 1 1 d . . . . .
H22 H 0.433740 0.353890 0.597964 0.016 Uiso 1 1 calc R . . . .
C12 C 0.8851(5) 0.60490(18) 0.3952(3) 0.0180(9) Uani 1 1 d . . . . .
H12 H 0.965221 0.634185 0.414326 0.022 Uiso 1 1 calc R . . . .
C14 C 0.8240(4) 0.41486(17) 0.9606(3) 0.0131(8) Uani 1 1 d . . . . .
C13 C 0.8023(4) 0.46983(18) 0.8820(3) 0.0135(8) Uani 1 1 d . . . . .
C10 C 0.6703(5) 0.55445(19) 0.2475(3) 0.0200(9) Uani 1 1 d . . . . .
H10 H 0.604778 0.550554 0.167986 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6470(5) 0.51710(18) 0.3369(3) 0.0171(9) Uani 1 1 d . . . . .
H9 H 0.566713 0.487879 0.316770 0.020 Uiso 1 1 calc R . . . .
C23 C 0.3878(4) 0.26466(18) 0.5787(3) 0.0140(8) Uani 1 1 d . . . . .
H23 H 0.325587 0.262502 0.631187 0.017 Uiso 1 1 calc R . . . .
C21 C 0.5466(4) 0.32239(18) 0.4803(3) 0.0134(8) Uani 1 1 d . . . . .
C3 C 0.7744(4) 0.45970(17) 0.7524(3) 0.0131(8) Uani 1 1 d . . . . .
C16 C 0.7801(5) 0.36563(18) 1.1337(3) 0.0158(9) Uani 1 1 d . . . . .
H16 H 0.732280 0.364583 1.195467 0.019 Uiso 1 1 calc R . . . .
C11 C 0.7913(5) 0.59768(19) 0.2762(3) 0.0217(10) Uani 1 1 d . . . . .
H11 H 0.809212 0.621715 0.215653 0.026 Uiso 1 1 calc R . . . .
C6 C 0.9566(5) 0.57812(18) 0.6175(3) 0.0170(9) Uani 1 1 d . . . . .
H6A H 0.996049 0.619351 0.629408 0.020 Uiso 1 1 calc R . . . .
H6B H 1.048249 0.551082 0.638840 0.020 Uiso 1 1 calc R . . . .
C5 C 0.8515(5) 0.56570(17) 0.6984(3) 0.0152(9) Uani 1 1 d . . . . .
H5A H 0.914992 0.568208 0.782904 0.018 Uiso 1 1 calc R . . . .
H5B H 0.766160 0.595448 0.683574 0.018 Uiso 1 1 calc 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
Br1 C24 1.893(4) . ?
Br2 C17 1.913(4) . ?
O1 C20 1.225(4) . ?
O2 C13 1.218(4) . ?
N1 C4 1.370(4) . ?
N1 C3 1.392(4) . ?
N1 C5 1.466(5) . ?
C24 C25 1.390(5) . ?
C24 C23 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.404(5) . ?
C2 C3 1.379(5) . ?
C20 C1 1.474(5) . ?
C20 C21 1.496(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.393(5) . ?
C15 C16 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(5) . ?
C19 C14 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C21 1.388(5) . ?
C1 C4 1.407(5) . ?
C7 C8 1.409(5) . ?
C7 C12 1.392(5) . ?
C7 C6 1.508(5) . ?
C17 C18 1.380(5) . ?
C17 C16 1.367(5) . ?
C8 C4 1.473(5) . ?
C8 C9 1.397(5) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.380(5) . ?
C22 C21 1.399(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(5) . ?
C14 C13 1.496(5) . ?
C13 C3 1.464(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(5) . ?
C10 C11 1.389(5) . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.520(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 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
C4 N1 C3 109.6(3) . . ?
C4 N1 C5 122.3(3) . . ?
C3 N1 C5 127.9(3) . . ?
C25 C24 Br1 119.4(3) . . ?
C23 C24 Br1 119.7(3) . . ?
C23 C24 C25 120.8(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
C3 C2 C1 109.3(3) . . ?
O1 C20 C1 121.9(3) . . ?
O1 C20 C21 119.4(3) . . ?
C1 C20 C21 118.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C14 120.9(3) . . ?
C14 C19 H19 119.5 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C21 120.5(3) . . ?
C21 C26 H26 119.7 . . ?
C2 C1 C20 125.7(3) . . ?
C2 C1 C4 106.4(3) . . ?
C4 C1 C20 127.4(3) . . ?
C8 C7 C6 119.1(3) . . ?
C12 C7 C8 119.6(3) . . ?
C12 C7 C6 121.3(4) . . ?
C18 C17 Br2 118.5(3) . . ?
C16 C17 Br2 118.7(3) . . ?
C16 C17 C18 122.8(3) . . ?
C7 C8 C4 117.5(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C4 123.4(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 H18 121.0 . . ?
N1 C4 C1 107.9(3) . . ?
N1 C4 C8 117.3(3) . . ?
C1 C4 C8 134.8(3) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C15 C14 C13 118.4(3) . . ?
C19 C14 C15 119.3(3) . . ?
C19 C14 C13 122.2(3) . . ?
O2 C13 C14 120.5(3) . . ?
O2 C13 C3 122.6(3) . . ?
C3 C13 C14 116.8(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C26 C21 C20 117.5(3) . . ?
C26 C21 C22 119.4(3) . . ?
C22 C21 C20 123.1(3) . . ?
N1 C3 C13 123.9(3) . . ?
C2 C3 N1 106.8(3) . . ?
C2 C3 C13 128.6(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C7 C6 C5 109.8(3) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N1 C5 C6 108.3(3) . . ?
N1 C5 H5A 110.0 . . ?
N1 C5 H5B 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?

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
Br1 C24 C25 C26 -175.0(3) . . . . ?
Br1 C24 C23 C22 174.9(3) . . . . ?
Br2 C17 C18 C19 180.0(3) . . . . ?
Br2 C17 C16 C15 178.2(3) . . . . ?
O1 C20 C1 C2 -152.6(4) . . . . ?
O1 C20 C1 C4 18.4(6) . . . . ?
O1 C20 C21 C26 26.4(5) . . . . ?
O1 C20 C21 C22 -154.1(4) . . . . ?
O2 C13 C3 N1 16.6(6) . . . . ?
O2 C13 C3 C2 -152.7(4) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C25 C24 C23 C22 -3.2(6) . . . . ?
C25 C26 C21 C20 175.7(3) . . . . ?
C25 C26 C21 C22 -3.8(5) . . . . ?
C2 C1 C4 N1 -2.2(4) . . . . ?
C2 C1 C4 C8 174.8(4) . . . . ?
C20 C1 C4 N1 -174.7(3) . . . . ?
C20 C1 C4 C8 2.4(7) . . . . ?
C15 C14 C13 O2 34.0(5) . . . . ?
C15 C14 C13 C3 -142.6(3) . . . . ?
C19 C14 C13 O2 -141.7(4) . . . . ?
C19 C14 C13 C3 41.7(5) . . . . ?
C1 C2 C3 N1 -0.4(4) . . . . ?
C1 C2 C3 C13 170.3(4) . . . . ?
C1 C20 C21 C26 -149.4(3) . . . . ?
C1 C20 C21 C22 30.1(5) . . . . ?
C7 C8 C4 N1 25.5(5) . . . . ?
C7 C8 C4 C1 -151.3(4) . . . . ?
C7 C8 C9 C10 2.0(6) . . . . ?
C7 C12 C11 C10 0.7(6) . . . . ?
C7 C6 C5 N1 54.7(4) . . . . ?
C8 C7 C12 C11 2.2(6) . . . . ?
C8 C7 C6 C5 -34.7(5) . . . . ?
C18 C19 C14 C15 0.7(5) . . . . ?
C18 C19 C14 C13 176.4(3) . . . . ?
C18 C17 C16 C15 -2.7(6) . . . . ?
C4 N1 C3 C2 -1.0(4) . . . . ?
C4 N1 C3 C13 -172.3(3) . . . . ?
C4 N1 C5 C6 -39.4(4) . . . . ?
C4 C8 C9 C10 -176.4(4) . . . . ?
C12 C7 C8 C4 175.0(3) . . . . ?
C12 C7 C8 C9 -3.5(5) . . . . ?
C12 C7 C6 C5 144.5(4) . . . . ?
C14 C15 C16 C17 3.5(6) . . . . ?
C14 C19 C18 C17 0.1(5) . . . . ?
C14 C13 C3 N1 -166.8(3) . . . . ?
C14 C13 C3 C2 23.9(6) . . . . ?
C9 C8 C4 N1 -156.0(3) . . . . ?
C9 C8 C4 C1 27.2(6) . . . . ?
C9 C10 C11 C12 -2.3(6) . . . . ?
C23 C24 C25 C26 3.1(5) . . . . ?
C23 C22 C21 C20 -175.8(3) . . . . ?
C23 C22 C21 C26 3.7(5) . . . . ?
C21 C20 C1 C2 23.1(5) . . . . ?
C21 C20 C1 C4 -165.8(4) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C3 N1 C4 C1 2.0(4) . . . . ?
C3 N1 C4 C8 -175.6(3) . . . . ?
C3 N1 C5 C6 134.0(4) . . . . ?
C3 C2 C1 C20 174.2(3) . . . . ?
C3 C2 C1 C4 1.6(4) . . . . ?
C16 C15 C14 C19 -2.6(5) . . . . ?
C16 C15 C14 C13 -178.4(3) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C11 C10 C9 C8 0.9(6) . . . . ?
C6 C7 C8 C4 -5.8(5) . . . . ?
C6 C7 C8 C9 175.7(3) . . . . ?
C6 C7 C12 C11 -177.0(3) . . . . ?
C5 N1 C4 C1 176.5(3) . . . . ?
C5 N1 C4 C8 -1.1(5) . . . . ?
C5 N1 C3 C2 -175.1(3) . . . . ?
C5 N1 C3 C13 13.6(6) . . . . ?

_olex2_date_sample_data_collection 2018-01-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.184
_oxdiff_exptl_absorpt_empirical_full_min 0.834
