# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_fro6661
_database_code_depnum_ccdc_archive 'CCDC 1485426'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Cl2 N3 O2'
_chemical_formula_weight         412.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.181(2)
_cell_length_b                   12.8440(9)
_cell_length_c                   11.3534(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.364(8)
_cell_angle_gamma                90.00
_cell_volume                     1994.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3421
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    3.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16232
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.72
_diffrn_reflns_theta_max         66.90
_reflns_number_total             3445
_reflns_number_gt                3179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.9054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3445
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.38019(4) 0.39955(4) -0.10173(4) 0.05689(16) Uani 1 1 d . . .
Cl2 Cl 0.28377(4) 0.58026(4) 0.01626(5) 0.05621(16) Uani 1 1 d . . .
N1 N 0.73055(10) 0.38169(11) 0.43842(12) 0.0384(3) Uani 1 1 d . . .
C2 C 0.76916(15) 0.37509(16) 0.33140(16) 0.0479(4) Uani 1 1 d . . .
H2A H 0.7945 0.4432 0.3156 0.057 Uiso 1 1 calc R . .
H2B H 0.7167 0.3554 0.2596 0.057 Uiso 1 1 calc R . .
C3 C 0.85066(16) 0.29464(17) 0.35330(19) 0.0554(5) Uani 1 1 d . . .
H3A H 0.8221 0.2255 0.3313 0.066 Uiso 1 1 calc R . .
H3B H 0.8934 0.3100 0.3003 0.066 Uiso 1 1 calc R . .
O4 O 0.90803(10) 0.29342(10) 0.47852(13) 0.0541(3) Uani 1 1 d . . .
C5 C 0.90576(13) 0.39287(14) 0.53358(17) 0.0428(4) Uani 1 1 d . . .
H5 H 0.9200 0.4479 0.4797 0.051 Uiso 1 1 calc R . .
C6 C 0.98058(14) 0.39686(16) 0.65604(19) 0.0515(5) Uani 1 1 d . . .
H6A H 0.9673 0.3417 0.7091 0.062 Uiso 1 1 calc R . .
H6B H 1.0461 0.3856 0.6453 0.062 Uiso 1 1 calc R . .
N7 N 0.97614(11) 0.49845(13) 0.71228(13) 0.0481(4) Uani 1 1 d . . .
C8 C 0.87836(14) 0.52163(16) 0.72471(16) 0.0472(4) Uani 1 1 d . . .
H8A H 0.8791 0.5906 0.7618 0.057 Uiso 1 1 calc R . .
H8B H 0.8616 0.4707 0.7801 0.057 Uiso 1 1 calc R . .
C9 C 0.79905(13) 0.51969(14) 0.60275(15) 0.0396(4) Uani 1 1 d . . .
H9 H 0.7344 0.5288 0.6193 0.048 Uiso 1 1 calc R . .
C10 C 0.80437(12) 0.41009(14) 0.55203(15) 0.0384(4) Uani 1 1 d . . .
H10 H 0.7971 0.3605 0.6157 0.046 Uiso 1 1 calc R . .
C11 C 0.64612(12) 0.33773(13) 0.44764(15) 0.0381(4) Uani 1 1 d . . .
O12 O 0.62361(9) 0.33819(11) 0.54554(11) 0.0489(3) Uani 1 1 d . . .
C13 C 0.57784(13) 0.29000(14) 0.33448(16) 0.0428(4) Uani 1 1 d . . .
H13A H 0.6172 0.2565 0.2861 0.051 Uiso 1 1 calc R . .
H13B H 0.5388 0.2358 0.3599 0.051 Uiso 1 1 calc R . .
C14 C 0.50952(12) 0.36727(14) 0.25454(15) 0.0384(4) Uani 1 1 d . . .
C15 C 0.48294(13) 0.35445(15) 0.12821(16) 0.0414(4) Uani 1 1 d . . .
H15 H 0.5116 0.3012 0.0927 0.050 Uiso 1 1 calc R . .
C16 C 0.41436(13) 0.41992(15) 0.05467(16) 0.0417(4) Uani 1 1 d . . .
C17 C 0.37168(13) 0.49931(14) 0.10586(16) 0.0415(4) Uani 1 1 d . . .
C18 C 0.39923(13) 0.51367(15) 0.23119(16) 0.0439(4) Uani 1 1 d . . .
H18 H 0.3717 0.5681 0.2664 0.053 Uiso 1 1 calc R . .
C19 C 0.46730(13) 0.44794(15) 0.30454(16) 0.0427(4) Uani 1 1 d . . .
H19 H 0.4853 0.4579 0.3896 0.051 Uiso 1 1 calc R . .
C20 C 1.04684(17) 0.5042(2) 0.8322(2) 0.0691(7) Uani 1 1 d . . .
H20A H 1.0474 0.5742 0.8645 0.104 Uiso 1 1 calc R . .
H20B H 1.1115 0.4870 0.8242 0.104 Uiso 1 1 calc R . .
H20C H 1.0285 0.4552 0.8873 0.104 Uiso 1 1 calc R . .
N21 N 0.81086(10) 0.60033(11) 0.51599(12) 0.0378(3) Uani 1 1 d . . .
C21 C 0.85049(15) 0.70025(15) 0.56952(17) 0.0475(4) Uani 1 1 d . . .
H21A H 0.9208 0.6948 0.6085 0.057 Uiso 1 1 calc R . .
H21B H 0.8173 0.7236 0.6303 0.057 Uiso 1 1 calc R . .
C22 C 0.83072(15) 0.77463(15) 0.46121(19) 0.0527(5) Uani 1 1 d . . .
H22A H 0.8896 0.7843 0.4327 0.063 Uiso 1 1 calc R . .
H22B H 0.8092 0.8426 0.4834 0.063 Uiso 1 1 calc R . .
C23 C 0.74952(15) 0.72208(15) 0.36250(18) 0.0497(5) Uani 1 1 d . . .
H23A H 0.6947 0.7698 0.3313 0.060 Uiso 1 1 calc R . .
H23B H 0.7742 0.6982 0.2943 0.060 Uiso 1 1 calc R . .
C24 C 0.71893(14) 0.63107(16) 0.42841(17) 0.0472(4) Uani 1 1 d . . .
H24A H 0.6699 0.6521 0.4705 0.057 Uiso 1 1 calc R . .
H24B H 0.6924 0.5742 0.3717 0.057 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
Cl1 C16 1.7322(17) . ?
Cl2 C17 1.7315(19) . ?
N1 C11 1.353(2) . ?
N1 C2 1.461(2) . ?
N1 C10 1.476(2) . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 O4 1.439(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
O4 C5 1.426(2) . ?
C5 C6 1.510(3) . ?
C5 C10 1.523(2) . ?
C5 H5 0.9900 . ?
C6 N7 1.461(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N7 C8 1.461(3) . ?
N7 C20 1.463(2) . ?
C8 C9 1.535(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N21 1.469(2) . ?
C9 C10 1.530(2) . ?
C9 H9 0.9900 . ?
C10 H10 0.9900 . ?
C11 O12 1.235(2) . ?
C11 C13 1.518(2) . ?
C13 C14 1.510(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C19 1.391(3) . ?
C14 C15 1.393(2) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.389(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
N21 C21 1.467(2) . ?
N21 C24 1.469(2) . ?
C21 C22 1.523(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.534(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.512(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 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
C11 N1 C2 125.06(15) . . ?
C11 N1 C10 118.23(14) . . ?
C2 N1 C10 113.94(14) . . ?
N1 C2 C3 109.84(15) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O4 C3 C2 112.03(15) . . ?
O4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
O4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 O4 C3 110.54(14) . . ?
O4 C5 C6 110.00(15) . . ?
O4 C5 C10 108.79(14) . . ?
C6 C5 C10 109.09(15) . . ?
O4 C5 H5 109.6 . . ?
C6 C5 H5 109.6 . . ?
C10 C5 H5 109.6 . . ?
N7 C6 C5 109.37(15) . . ?
N7 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N7 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C6 N7 C8 112.08(15) . . ?
C6 N7 C20 110.69(17) . . ?
C8 N7 C20 109.50(16) . . ?
N7 C8 C9 113.37(15) . . ?
N7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N21 C9 C10 111.74(13) . . ?
N21 C9 C8 114.00(15) . . ?
C10 C9 C8 104.89(15) . . ?
N21 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C8 C9 H9 108.7 . . ?
N1 C10 C5 108.72(14) . . ?
N1 C10 C9 117.52(14) . . ?
C5 C10 C9 109.14(14) . . ?
N1 C10 H10 107.0 . . ?
C5 C10 H10 107.0 . . ?
C9 C10 H10 107.0 . . ?
O12 C11 N1 120.85(15) . . ?
O12 C11 C13 120.30(15) . . ?
N1 C11 C13 118.83(15) . . ?
C14 C13 C11 114.02(15) . . ?
C14 C13 H13A 108.7 . . ?
C11 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C11 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 118.69(17) . . ?
C19 C14 C13 121.41(15) . . ?
C15 C14 C13 119.77(16) . . ?
C16 C15 C14 120.26(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.49(16) . . ?
C15 C16 Cl1 119.15(14) . . ?
C17 C16 Cl1 120.34(14) . . ?
C18 C17 C16 119.48(17) . . ?
C18 C17 Cl2 119.15(14) . . ?
C16 C17 Cl2 121.37(14) . . ?
C19 C18 C17 119.97(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.08(16) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N21 C24 102.67(14) . . ?
C21 N21 C9 115.99(13) . . ?
C24 N21 C9 113.89(14) . . ?
N21 C21 C22 104.23(15) . . ?
N21 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
N21 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 104.82(16) . . ?
C21 C22 H22A 110.8 . . ?
C23 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C23 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 C22 103.70(15) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
N21 C24 C23 102.90(15) . . ?
N21 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
N21 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?

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
C11 N1 C2 C3 -101.9(2) . . . . ?
C10 N1 C2 C3 58.8(2) . . . . ?
N1 C2 C3 O4 -35.5(2) . . . . ?
C2 C3 O4 C5 -27.1(2) . . . . ?
C3 O4 C5 C6 -169.38(15) . . . . ?
C3 O4 C5 C10 71.18(18) . . . . ?
O4 C5 C6 N7 -178.97(14) . . . . ?
C10 C5 C6 N7 -59.7(2) . . . . ?
C5 C6 N7 C8 56.5(2) . . . . ?
C5 C6 N7 C20 179.09(16) . . . . ?
C6 N7 C8 C9 -57.9(2) . . . . ?
C20 N7 C8 C9 178.83(17) . . . . ?
N7 C8 C9 N21 -64.4(2) . . . . ?
N7 C8 C9 C10 58.13(19) . . . . ?
C11 N1 C10 C5 145.23(15) . . . . ?
C2 N1 C10 C5 -16.9(2) . . . . ?
C11 N1 C10 C9 -90.25(19) . . . . ?
C2 N1 C10 C9 107.63(17) . . . . ?
O4 C5 C10 N1 -46.72(19) . . . . ?
C6 C5 C10 N1 -166.73(15) . . . . ?
O4 C5 C10 C9 -176.06(14) . . . . ?
C6 C5 C10 C9 63.93(18) . . . . ?
N21 C9 C10 N1 -60.76(19) . . . . ?
C8 C9 C10 N1 175.25(14) . . . . ?
N21 C9 C10 C5 63.56(18) . . . . ?
C8 C9 C10 C5 -60.44(17) . . . . ?
C2 N1 C11 O12 172.69(17) . . . . ?
C10 N1 C11 O12 12.7(2) . . . . ?
C2 N1 C11 C13 -8.9(3) . . . . ?
C10 N1 C11 C13 -168.82(15) . . . . ?
O12 C11 C13 C14 94.0(2) . . . . ?
N1 C11 C13 C14 -84.5(2) . . . . ?
C11 C13 C14 C19 -38.3(2) . . . . ?
C11 C13 C14 C15 145.71(16) . . . . ?
C19 C14 C15 C16 -1.2(3) . . . . ?
C13 C14 C15 C16 174.86(16) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C14 C15 C16 Cl1 -178.11(13) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
Cl1 C16 C17 C18 179.34(14) . . . . ?
C15 C16 C17 Cl2 -178.50(14) . . . . ?
Cl1 C16 C17 Cl2 -0.1(2) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
Cl2 C17 C18 C19 178.18(14) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
C13 C14 C19 C18 -175.13(16) . . . . ?
C10 C9 N21 C21 -153.43(15) . . . . ?
C8 C9 N21 C21 -34.7(2) . . . . ?
C10 C9 N21 C24 87.70(18) . . . . ?
C8 C9 N21 C24 -153.59(16) . . . . ?
C24 N21 C21 C22 -41.39(18) . . . . ?
C9 N21 C21 C22 -166.24(15) . . . . ?
N21 C21 C22 C23 19.8(2) . . . . ?
C21 C22 C23 C24 8.4(2) . . . . ?
C21 N21 C24 C23 46.97(18) . . . . ?
C9 N21 C24 C23 173.19(14) . . . . ?
C22 C23 C24 N21 -33.59(19) . . . . ?

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
C15 H15 O12 0.94 2.54 3.460(2) 165.6 4_565
C18 H18 O12 0.94 2.44 3.254(2) 145.3 3_666

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.036
#=============================================================================
#  end of cif data for "fro6661" (compound 17b)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
