data_xtest5

_chemical_formula_iucr              ?
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_moiety         'C17 H20 N2 O2'
_chemical_formula_weight         284.359                                 
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'
_cell_length_a                   18.499(4)                               
_cell_length_b                   6.2149(9)                               
_cell_length_c                   26.45(1)                                
_cell_angle_alpha                90.                                     
_cell_angle_beta                 103.16(3)                               
_cell_angle_gamma                90.                                     
_cell_formula_units_Z            8                                       
_cell_volume                     2961(1)                                 
_diffrn_radiation_type           'CuK\a'
_diffrn_radiation_wavelength     1.5418                  
_exptl_absorpt_coefficient_mu    0.638                                    
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.2757                                  
_cell_measurement_reflns_used    20                                      
_cell_measurement_theta_min      23.83                                   
_cell_measurement_theta_max      28.06                                   
_cell_measurement_temperature    293                                     
_chemical_compound_source        ?
_exptl_crystal_colour            'colourless'
_exptl_crystal_description       'needles'
_exptl_crystal_size_min          0.10                                    
_exptl_crystal_size_mid          0.10                                    
_exptl_crystal_size_max          0.50                                    
_exptl_crystal_size_rad          ?
_diffrn_measurement_device       'Rigaku AFC'
_diffrn_measurement_method       'ω-2θ'
_exptl_absorpt_correction_type   
; empirical (North, Phillips & Mathews, 1968)
;
_exptl_absorpt_correction_T_min  0.83                                    
_exptl_absorpt_correction_T_max  0.93                                    
_diffrn_reflns_number            5706                                    
_reflns_number_total             5168                                    
_reflns_number_observed          4021                                    
_reflns_observed_criterion       F>3.0\s(F)                              
_diffrn_reflns_av_R_equivalents  'XX'
_diffrn_reflns_theta_max         62.5                                    
_diffrn_standards_number         4                                       
_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count 100                                     
_diffrn_standards_decay_%        5                                       
_diffrn_reflns_limit_h_min       -21                                     
_diffrn_reflns_limit_h_max       21                                      
_diffrn_reflns_limit_k_min       0                                       
_diffrn_reflns_limit_k_max       7                                       
_diffrn_reflns_limit_l_min       0                                       
_diffrn_reflns_limit_l_max       30                                      
_refine_ls_hydrogen_treatment    'refxyz'
_refine_ls_structure_factor_coef F                                       
_refine_ls_R_factor_obs          0.0615                                  
_refine_ls_wR_factor_obs         0.0675                                  
_refine_ls_goodness_of_fit_obs   1.232                                   
_refine_ls_shift/esd_max         0.11                                    
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     1078                                    
_refine_ls_number_reflns         4021                                    
_refine_ls_weighting_scheme      
; w = 1.0/[\s(F~o~)^2^ - 0.09527F~o~ + 0.00606F~o~^2^]
;
_refine_diff_density_min         -0.05                                   
_refine_diff_density_max         0.21                                    
_atom_type_scat_source           'IntTabIV'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C1A .9428(3) .2564(8) .3598(2) 3.5(2)
C2A .9883(3) .0971(8) .4011(2) 3.1(2)
C3A .9693(3) -.0007(9) .4393(2) 4.1(2)
C4A .8930(3) .002(1) .4538(2) 4.1(2)
O5A .8397(2) .1181(6) .4155(1) 4.3(2)
N6A .8368(2) .0175(7) .3656(1) 3.5(2)
C7A .7570(3) -.0460(9) .3458(2) 4.4(3)
C8A .7562(3) -.182(1) .2968(2) 4.4(3)
C9A .8012(2) -.0687(8) .2650(2) 3.4(2)
C10A .8027(3) -.1090(9) .2115(2) 3.7(2)
C11A .7659(3) -.2632(9) .1738(2) 3.8(2)
C12A .7761(4) -.267(1) .1262(3) 6.3(3)
C13A .8293(3) -.105(1) .1121(2) 6.1(3)
C14A .8658(3) .046(1) .1482(2) 5.3(3)
C15A .8518(3) .0404(8) .1991(2) 3.1(2)
N16A .8787(2) .1659(6) .2394(2) 3.0(2)
C17A .8504(2) .0960(8) .2789(2) 3.1(2)
C18A .8645(2) .1903(7) .3354(2) 2.9(2)
C19A .9248(4) .363(1) .2396(2) 4.5(3)
C20A .9440(3) .4801(7) .3855(2) 3.0(2)
O21A .9246(2) .6266(5) .3458(1) 3.6(1)
C1B .0252(2) .2531(7) .6218(2) 2.5(2)
C2B -.0174(3) .4002(9) .5824(2) 4.4(2)
C3B .0028(3) .4930(9) .5417(2) 4.1(2)
C4B .0740(4) .500(1) .5321(2) 5.7(3)
O5B .1298(2) .3813(6) .5682(2) 4.6(2)
N6B .1336(2) .4813(7) .6183(2) 3.3(2)
C7B .2101(3) .533(1) .6401(2) 4.5(3)
C8B .2159(3) .6687(9) .6877(2) 4.2(2)
C9B .1684(3) .5719(9) .7218(2) 3.6(2)
C10B .1670(3) .6110(8) .7734(2) 3.4(2)
C11B .1996(3) .764(1) .8089(3) 5.7(3)
C12B .1847(3) .7440(9) .8605(2) 4.0(2)
C13B .1413(3) .598(1) .8720(2) 4.8(3)
C14B .1058(3) .4443(9) .8366(2) 3.4(2)
C15B .1189(3) .4559(9) .7883(2) 4.0(2)
N16B .0920(2) .3246(7) .7434(1) 3.2(2)
C17B .1236(3) .3991(7) .7019(2) 2.9(2)
C18B .1092(3) .3150(8) .6498(2) 3.2(2)
C19B .0499(3) .1340(8) .7490(2) 3.6(2)
C20B .0230(3) .0320(9) .5974(2) 4.3(3)
O21B .0517(2) -.1269(6) .6395(1) 5.0(2)
C1C .5396(3) .4937(8) .0947(2) 4.1(2)
C2C .6091(3) .3420(9) .1034(2) 4.1(2)
C3C .6475(3) .2500(9) .1425(2) 4.9(3)
C4C .6294(3) .238(1) .1926(2) 4.7(3)
O5C .5605(2) .3619(7) .1982(1) 5.2(2)
N6C .4988(3) .2570(9) .1612(2) 4.8(2)
C7C .4418(3) .213(1) .1893(2) 4.4(3)
C8C .3837(3) .066(1) .1510(2) 4.4(3)
C9C .3688(3) .1793(8) .1010(2) 3.5(2)
C10C .3049(3) .1523(8) .0575(2) 3.3(2)
C11C .2440(3) -.004(1) .0501(2) 4.2(2)
C12C .1940(3) .015(1) .0028(2) 5.3(3)
C13C .1988(3) .164(1) -.0308(2) 5.0(3)
C14C .2574(3) .3101(9) -.0240(2) 3.2(2)
C15C .3088(3) .2993(8) .0214(2) 3.4(2)
N16C .3683(3) .4200(7) .0392(2) 3.9(2)
C17C .4072(3) .3453(9) .0881(2) 3.7(2)
C18C .4777(3) .4294(8) .1235(2) 3.9(2)
C19C .3860(4) .615(1) .0130(2) 5.4(3)
C20C .5699(3) .7214(8) .1131(3) 4.9(3)
O21C .5136(2) .8715(5) .0919(2) 4.5(2)
C1D .4292(2) -.0070(9) .3884(2) 3.2(2)
C2D .3652(3) -.1540(8) .3823(2) 4.6(2)
C3D .3269(3) -.2560(9) .3359(3) 5.2(3)
C4D .3442(4) -.250(1) .2820(3) 5.9(3)
O5D .4061(2) -.1436(6) .2842(1) 5.0(2)
N6D .4658(2) -.2381(6) .3235(2) 3.1(2)
C7D .5237(3) -.318(1) .2955(2) 4.9(3)
C8D .5794(3) -.4400(9) .3310(2) 4.2(2)
C9D .6048(3) -.3323(9) .3834(2) 3.8(2)
C10D .6657(3) -.3745(8) .4234(2) 3.6(2)
C11D .7217(3) -.519(1) .4343(2) 5.2(3)
C12D .7775(4) -.502(1) .4804(3) 6.0(3)
C13D .7762(3) -.328(1) .5200(2) 4.6(3)
C14D .7168(3) -.174(1) .5096(3) 5.8(3)
C15D .6633(3) -.2020(9) .4623(2) 4.0(2)
N16D .5985(2) -.0714(7) .4438(2) 3.4(2)
C17D .5650(3) -.1553(8) .3962(2) 3.1(2)
C18D .4946(3) -.0673(8) .3624(2) 3.0(2)
C19D .5854(3) .1216(8) .4707(2) 4.0(2)
C20D .4006(3) .2140(9) .3728(2) 4.3(2)
O21D .4593(2) .3691(7) .3871(2) 5.5(2)
H1A .970(3) .27(1) .330(2) 3(1)
H2A 1.039(3) .070(9) .398(2) 4.(1)
H3A 1.010(3) -.091(9) .464(2) 3.(1)
H4A .872(3) -.16(1) .454(2) 4.(1)
H5A .897(3) .06(1) .489(2) 3.(1)
H6A .741(3) -.13(1) .373(2) 4.(1)
H7A .722(3) .089(9) .333(2) 3.(1)
H8A .776(3) -.33(1) .310(2) 4.(1)
H9A .704(3) -.200(9) .277(2) 3.(1)
H10A .728(3) -.360(9) .188(2) 4.(1)
H11A .751(3) -.399(9) .100(2) 4.(1)
H12A .838(3) -.100(9) .069(2) 3.(1)
H13A .902(3) .159(9) .137(2) 3.(1)
H14A .975(3) .310(9) .233(2) 4.(1)
H15A .933(3) .441(9) .275(2) 4.(1)
H16A .899(3) .47(1) .212(2) 4.(1)
H17A .833(3) .330(9) .338(2) 3.(1)
H18A .997(3) .511(9) .408(2) 3.(1)
H19A .878(3) .732(9) .353(2) 4.(1)
H20A .908(3) .47(1) .410(2) 3.(1)
H1B -.002(3) .25(1) .654(2) 3.(1)
H2B -.070(3) .42(1) .584(2) 4.(1)
H3B -.035(3) .60(1) .517(2) 3.(1)
H4B .071(3) .430(9) .496(2) 3.(1)
H5B .093(3) .66(1) .530(2) 4.(1)
H6B .244(3) .390(9) .648(2) 3.(1)
H7B .231(3) .621(9) .611(2) 4.(1)
H8B .267(3) .680(9) .709(2) 3.(1)
H9B .199(3) .82(1) .677(2) 4.(1)
H10B .233(3) .890(9) .797(2) 4.(1)
H11B .213(3) .831(9) .893(2) 3.(1)
H12B .072(3) .330(9) .849(2) 3.(1)
H13B .131(3) .590(9) .912(2) 4.(1)
H14B .074(3) .06(1) .784(2) 3.(1)
H15B .052(3) .02(1) .718(2) 3.(1)
H16B -.002(3) .170(9) .750(2) 4.(1)
H17B .143(3) .180(9) .651(2) 3.(1)
H18B .055(3) .029(9) .570(2) 3.(1)
H19B -.032(3) -.020(9) .578(2) 3.(1)
H20B .010(3) -.23(1) .638(2) 4.(1)
H1C .510(3) .48(1) .054(2) 3.(1)
H2C .630(3) .322(9) .069(2) 4.(1)
H3C .691(3) .179(9) .137(2) 3.(1)
H4C .624(3) .071(9) .203(2) 3.(1)
H5C .677(3) .31(1) .219(2) 3.(1)
H6C .415(3) .350(9) .199(2) 4.(1)
H7C .463(3) .14(1) .224(2) 3.(1)
H8C .411(3) -.100(9) .147(2) 4.(1)
H9C .335(3) .040(9) .164(2) 4.(1)
H10C .239(3) -.119(9) .079(2) 3.(1)
H11C .146(3) -.09(1) -.007(2) 4.(1)
H12C .156(3) .16(1) -.063(2) 4.(1)
H13C .252(3) .430(9) -.051(2) 4.(1)
H14C .401(3) .590(9) -.020(2) 4.(1)
H15C .426(3) .712(9) .039(2) 4.(1)
H16C .335(3) .708(9) .003(2) 4.(1)
H17C .469(3) .58(1) .144(2) 3.(1)
H18C .620(3) .76(1) .100(2) 4.(1)
H19C .583(3) .729(9) .155(2) 3.(1)
H20C .499(3) .982(9) .123(2) 4.(1)
H1D .453(3) -.01(1) .429(2) 3.(1)
H2D .350(3) -.20(1) .417(2) 4.(1)
H3D .279(4) -.330(9) .337(2) 4.(1)
H4D .356(3) -.429(9) .270(2) 4.(1)
H5D .303(3) -.190(9) .254(2) 4.(1)
H6D .493(3) -.400(9) .264(2) 3.(1)
H7D .541(3) -.179(9) .278(2) 3.(1)
H8D .561(3) -.600(9) .336(2) 3.(1)
H9D .631(3) -.450(9) .317(2) 3.(1)
H10D .697(3) -.67(1) .422(2) 4.(1)
H11D .822(3) -.620(9) .485(2) 4.(1)
H12D .818(3) -.31(1) .556(2) 4.(1)
H13D .714(3) -.04(1) .535(2) 3.(1)
H14D .573(3) .070(9) .506(2) 4.(1)
H15D .633(3) .20(1) .481(2) 4.(1)
H16D .540(3) .21(1) .450(2) 4.(1)
H17D .512(3) .079(9) .345(2) 3.(1)
H18D .378(3) .220(9) .331(2) 3.(1)
H19D  .359(3) .260(9) .394(2) 4.(1)
H20D .480(3) .460(9) .419(2) 4.(1)

