# 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_exp_2913
_database_code_depnum_ccdc_archive 'CCDC 1898948'
loop_
_audit_author_name
_audit_author_address
Men
;Shandong Normal University
China
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-08
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.15(C24 H27 N O3)'
_chemical_formula_sum            'C3.56 H4 N0.15 O0.44'
_chemical_formula_weight         55.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 S1'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.4333(7)
_cell_length_b                   12.1081(8)
_cell_length_c                   16.3377(9)
_cell_angle_alpha                98.720(5)
_cell_angle_beta                 99.358(5)
_cell_angle_gamma                109.309(6)
_cell_volume                     2054.2(2)
_cell_formula_units_Z            27
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    169(20)
_cell_measurement_theta_max      70.9550
_cell_measurement_theta_min      6.5520
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12134
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169(20)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9723
_diffrn_measured_fraction_theta_max 0.9512
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  69.00   1.00    1.00    --    0.00  57.00 -30.00   49
  2  ω     33.00 123.00   1.00    1.08    --   54.00  57.00  60.00   90
  3  ω     93.00 178.00   1.00    1.08    --  108.00  50.00   0.00   85
  4  ω    148.00 175.00   1.00    1.08    --  108.00  37.00  60.00   27
  5  ω     91.00 178.00   1.00    1.08    --  108.00  37.00 120.00   87
  6  ω     83.00 140.00   1.00    1.08    --  108.00  37.00  60.00   57
  7  ω     58.00 125.00   1.00    1.08    --  108.00 -63.00 -90.00   67
  8  ω     72.00 129.00   1.00    1.08    --  108.00 -91.00   0.00   57
  9  ω     49.00 111.00   1.00    1.08    --   54.00-125.00 -60.00   62
 10  ω     54.00 112.00   1.00    1.08    --  108.00-111.00-180.00   58
 11  ω     45.00 116.00   1.00    1.08    --  108.00-111.00 -60.00   71
 12  ω     43.00 129.00   1.00    1.08    --  108.00 -50.00  30.00   86
 13  ω     89.00 147.00   1.00    1.08    --  108.00  63.00-120.00   58
 14  ω    127.00 166.00   1.00    1.08    --  108.00 111.00-180.00   39
 15  ω     77.00 115.00   1.00    1.08    --  108.00  25.00-150.00   38
 16  ω     54.00 126.00   1.00    1.08    --   54.00  37.00-150.00   72
 17  ω     36.00  87.00   1.00    1.08    --  108.00 -37.00-120.00   51
 18  ω     26.00  67.00   1.00    1.08    --   54.00-125.00 -90.00   41
 19  ω     28.00  73.00   1.00    1.08    --   54.00 -57.00  30.00   45
 20  ω     42.00 129.00   1.00    1.08    --  108.00 -63.00 150.00   87
 21  ω     44.00  69.00   1.00    1.08    --  108.00 -50.00 150.00   25
 22  ω    -14.00  46.00   1.00    1.08    --   54.00 -57.00 120.00   60
 23  ω    -19.00  28.00   1.00    1.00    --    0.00  37.00 -30.00   47
 24  ω    -14.00  71.00   1.00    1.08    --   54.00 -37.00 -90.00   85
 25  ω    -14.00  12.00   1.00    1.08    --   54.00 -57.00 -90.00   26
 26  ω    -57.00   0.00   1.00    1.00    --    0.00 -57.00-180.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074081000
_diffrn_orient_matrix_UB_12      -0.1089806000
_diffrn_orient_matrix_UB_13      0.0397283000
_diffrn_orient_matrix_UB_21      0.0964313000
_diffrn_orient_matrix_UB_22      0.0839018000
_diffrn_orient_matrix_UB_23      0.0809158000
_diffrn_orient_matrix_UB_31      -0.1102218000
_diffrn_orient_matrix_UB_32      0.0137370000
_diffrn_orient_matrix_UB_33      0.0383957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4938
_reflns_number_total             6739
_reflns_odcompleteness_completeness 97.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.3130
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C16(H16A,H16B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B),
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C25(H25), C26(H26), C27(H27), C28(H28),
 N1(H1A), N2(H2A)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,
 H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
C1 C 0.6275(4) -0.0726(3) 0.4775(2) 0.0271(8) Uani 1 1 d . . .
H1 H 0.6372 -0.0083 0.5206 0.033 Uiso 1 1 calc R . .
C2 C 0.5230(4) -0.1726(4) 0.4593(3) 0.0341(9) Uani 1 1 d . . .
H2 H 0.4604 -0.1764 0.4898 0.041 Uiso 1 1 calc R . .
C3 C 0.5056(4) -0.2731(4) 0.3944(2) 0.0313(9) Uani 1 1 d . . .
H3 H 0.4320 -0.3412 0.3824 0.038 Uiso 1 1 calc R . .
C4 C 0.5992(4) -0.2692(4) 0.3488(2) 0.0285(8) Uani 1 1 d . . .
H4 H 0.5897 -0.3342 0.3064 0.034 Uiso 1 1 calc R . .
C5 C 0.7085(3) -0.1641(3) 0.3687(2) 0.0225(7) Uani 1 1 d . . .
C6 C 0.7231(3) -0.0651(3) 0.4308(2) 0.0225(7) Uani 1 1 d . . .
C7 C 0.8436(3) 0.0253(3) 0.4318(2) 0.0204(7) Uani 1 1 d . . .
C8 C 0.9139(3) 0.1431(3) 0.4792(2) 0.0214(7) Uani 1 1 d . . .
C9 C 0.8532(3) 0.2000(3) 0.5393(2) 0.0214(7) Uani 1 1 d . . .
C10 C 0.8483(6) 0.2637(5) 0.6814(3) 0.0532(14) Uani 1 1 d . . .
H10A H 0.8590 0.3441 0.6760 0.080 Uiso 1 1 calc R . .
H10B H 0.8894 0.2650 0.7378 0.080 Uiso 1 1 calc R . .
H10C H 0.7592 0.2166 0.6708 0.080 Uiso 1 1 calc R . .
C11 C 1.0303(3) 0.2067(3) 0.4651(2) 0.0207(7) Uani 1 1 d . . .
C12 C 1.1110(3) 0.3306(3) 0.5220(2) 0.0237(8) Uani 1 1 d . . .
H12A H 1.0542 0.3694 0.5390 0.028 Uiso 1 1 calc R . .
H12B H 1.1582 0.3196 0.5731 0.028 Uiso 1 1 calc R . .
C13 C 1.2054(4) 0.4146(3) 0.4815(2) 0.0258(8) Uani 1 1 d . . .
C14 C 1.2964(4) 0.5233(4) 0.5499(3) 0.0368(9) Uani 1 1 d . . .
H14A H 1.3443 0.4973 0.5917 0.055 Uiso 1 1 calc R . .
H14B H 1.2485 0.5636 0.5768 0.055 Uiso 1 1 calc R . .
H14C H 1.3537 0.5773 0.5243 0.055 Uiso 1 1 calc R . .
C15 C 1.1329(4) 0.4533(4) 0.4108(2) 0.0329(9) Uani 1 1 d . . .
H15A H 1.1918 0.5167 0.3928 0.049 Uiso 1 1 calc R . .
H15B H 1.0716 0.4811 0.4319 0.049 Uiso 1 1 calc R . .
H15C H 1.0898 0.3862 0.3635 0.049 Uiso 1 1 calc R . .
C16 C 1.2802(3) 0.3432(3) 0.4443(2) 0.0270(8) Uani 1 1 d . . .
H16A H 1.3417 0.3940 0.4184 0.032 Uiso 1 1 calc R . .
H16B H 1.3268 0.3208 0.4899 0.032 Uiso 1 1 calc R . .
C17 C 1.1962(3) 0.2324(3) 0.3792(2) 0.0248(8) Uani 1 1 d . . .
C18 C 1.0775(3) 0.1558(3) 0.3983(2) 0.0207(7) Uani 1 1 d . . .
C19 C 1.0093(3) 0.0388(3) 0.3496(2) 0.0199(7) Uani 1 1 d . . .
C20 C 0.8948(3) -0.0253(3) 0.3689(2) 0.0204(7) Uani 1 1 d . . .
C21 C 1.0502(3) -0.0244(3) 0.2787(2) 0.0226(7) Uani 1 1 d . . .
H21A H 1.0196 -0.1097 0.2773 0.027 Uiso 1 1 calc R . .
H21B H 1.1424 0.0045 0.2908 0.027 Uiso 1 1 calc R . .
C22 C 1.0005(4) -0.0053(4) 0.1907(2) 0.0334(9) Uani 1 1 d . . .
H22A H 0.9082 -0.0385 0.1769 0.040 Uiso 1 1 calc R . .
H22B H 1.0271 0.0801 0.1927 0.040 Uiso 1 1 calc R . .
C23 C 1.0487(5) -0.0638(4) 0.1210(2) 0.0406(10) Uani 1 1 d . . .
H23A H 1.0232 -0.1488 0.1202 0.049 Uiso 1 1 calc R . .
H23B H 1.0078 -0.0557 0.0666 0.049 Uiso 1 1 calc R . .
C24 C 1.1909(5) -0.0123(6) 0.1307(3) 0.0682(18) Uani 1 1 d . . .
H24A H 1.2175 0.0720 0.1317 0.102 Uiso 1 1 calc R . .
H24B H 1.2134 -0.0521 0.0837 0.102 Uiso 1 1 calc R . .
H24C H 1.2325 -0.0239 0.1829 0.102 Uiso 1 1 calc R . .
C25 C 0.5421(4) 0.2032(3) 0.2928(2) 0.0277(8) Uani 1 1 d . . .
H25 H 0.4755 0.1543 0.3120 0.033 Uiso 1 1 calc R . .
C26 C 0.6579(4) 0.1883(4) 0.3016(2) 0.0309(9) Uani 1 1 d . . .
H26 H 0.6695 0.1286 0.3279 0.037 Uiso 1 1 calc R . .
C27 C 0.7577(4) 0.2599(4) 0.2722(2) 0.0302(8) Uani 1 1 d . . .
H27 H 0.8337 0.2462 0.2783 0.036 Uiso 1 1 calc R . .
C28 C 0.7455(4) 0.3516(4) 0.2339(2) 0.0276(8) Uani 1 1 d . . .
H28 H 0.8130 0.4003 0.2153 0.033 Uiso 1 1 calc R . .
C29 C 0.6294(3) 0.3694(3) 0.2238(2) 0.0214(7) Uani 1 1 d . . .
C30 C 0.5301(3) 0.2951(3) 0.2539(2) 0.0221(7) Uani 1 1 d . . .
C31 C 0.4548(3) 0.4237(3) 0.1989(2) 0.0216(7) Uani 1 1 d . . .
C32 C 0.5800(3) 0.4524(3) 0.1874(2) 0.0200(7) Uani 1 1 d . . .
C33 C 0.6304(3) 0.5483(3) 0.1494(2) 0.0201(7) Uani 1 1 d . . .
C34 C 0.5527(3) 0.6078(3) 0.1173(2) 0.0244(8) Uani 1 1 d . . .
C35 C 0.4259(3) 0.5755(3) 0.1284(2) 0.0224(7) Uani 1 1 d . . .
C36 C 0.3764(3) 0.4863(3) 0.1725(2) 0.0210(7) Uani 1 1 d . . .
C37 C 0.2474(3) 0.4495(3) 0.1950(2) 0.0249(8) Uani 1 1 d . . .
H37A H 0.2231 0.5191 0.2041 0.030 Uiso 1 1 calc R . .
H37B H 0.2547 0.4227 0.2480 0.030 Uiso 1 1 calc R . .
C38 C 0.1427(3) 0.3500(3) 0.1272(2) 0.0266(8) Uani 1 1 d . . .
H38A H 0.1296 0.3788 0.0755 0.032 Uiso 1 1 calc R . .
H38B H 0.1695 0.2824 0.1145 0.032 Uiso 1 1 calc R . .
C39 C 0.0186(3) 0.3086(3) 0.1552(2) 0.0269(8) Uani 1 1 d . . .
H39A H -0.0030 0.3779 0.1739 0.032 Uiso 1 1 calc R . .
H39B H 0.0297 0.2721 0.2033 0.032 Uiso 1 1 calc R . .
C40 C -0.0909(4) 0.2191(4) 0.0853(3) 0.0368(9) Uani 1 1 d . . .
H40A H -0.1022 0.2545 0.0372 0.055 Uiso 1 1 calc R . .
H40B H -0.1675 0.1977 0.1060 0.055 Uiso 1 1 calc R . .
H40C H -0.0721 0.1485 0.0684 0.055 Uiso 1 1 calc R . .
C41 C 0.3455(3) 0.6413(3) 0.0914(2) 0.0262(8) Uani 1 1 d . . .
C42 C 0.4021(4) 0.7307(4) 0.0404(2) 0.0301(8) Uani 1 1 d . . .
H42A H 0.3614 0.7895 0.0431 0.036 Uiso 1 1 calc R . .
H42B H 0.3820 0.6890 -0.0186 0.036 Uiso 1 1 calc R . .
C43 C 0.5453(4) 0.7968(3) 0.0687(2) 0.0284(8) Uani 1 1 d . . .
C44 C 0.5797(4) 0.8793(4) 0.1570(3) 0.0379(10) Uani 1 1 d . . .
H44A H 0.5425 0.8338 0.1957 0.057 Uiso 1 1 calc R . .
H44B H 0.5476 0.9427 0.1534 0.057 Uiso 1 1 calc R . .
H44C H 0.6706 0.9129 0.1771 0.057 Uiso 1 1 calc R . .
C45 C 0.5932(4) 0.8739(4) 0.0056(3) 0.0403(10) Uani 1 1 d . . .
H45A H 0.6844 0.9105 0.0218 0.061 Uiso 1 1 calc R . .
H45B H 0.5573 0.9353 0.0063 0.061 Uiso 1 1 calc R . .
H45C H 0.5679 0.8241 -0.0506 0.061 Uiso 1 1 calc R . .
C46 C 0.6063(4) 0.7028(3) 0.0684(2) 0.0276(8) Uani 1 1 d . . .
H46A H 0.6969 0.7429 0.0925 0.033 Uiso 1 1 calc R . .
H46B H 0.5955 0.6633 0.0099 0.033 Uiso 1 1 calc R . .
C47 C 0.7695(3) 0.5935(3) 0.1503(2) 0.0221(8) Uani 1 1 d . . .
C48 C 0.9295(3) 0.5574(4) 0.0895(2) 0.0298(8) Uani 1 1 d . . .
H48A H 0.9589 0.6329 0.0731 0.045 Uiso 1 1 calc R . .
H48B H 0.9408 0.4970 0.0495 0.045 Uiso 1 1 calc R . .
H48C H 0.9775 0.5643 0.1452 0.045 Uiso 1 1 calc R . .
N1 N 0.8105(3) -0.1408(3) 0.33179(18) 0.0237(7) Uani 1 1 d . . .
H1A H 0.8206 -0.1897 0.2920 0.028 Uiso 1 1 calc R . .
N2 N 0.4258(3) 0.3290(3) 0.23872(18) 0.0242(7) Uani 1 1 d . . .
H2A H 0.3545 0.2963 0.2520 0.029 Uiso 1 1 calc R . .
O1 O 0.7699(3) 0.2354(3) 0.51688(17) 0.0396(8) Uani 1 1 d . . .
O2 O 0.9045(3) 0.2114(3) 0.62034(16) 0.0421(8) Uani 1 1 d . . .
O3 O 0.8464(2) 0.6778(2) 0.19961(17) 0.0324(7) Uani 1 1 d . . .
O4 O 0.7963(2) 0.5242(2) 0.09025(16) 0.0286(6) Uani 1 1 d . . .
O5 O 0.2375(3) 0.6221(3) 0.1003(2) 0.0402(7) Uani 1 1 d . . .
O6 O 1.2232(3) 0.2078(3) 0.31041(17) 0.0347(7) 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 H1 0.9300 . ?
C1 C2 1.343(6) . ?
C1 C6 1.417(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.423(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(5) . ?
C5 C6 1.392(5) . ?
C5 N1 1.366(4) . ?
C6 C7 1.446(5) . ?
C7 C8 1.409(5) . ?
C7 C20 1.419(5) . ?
C8 C9 1.500(4) . ?
C8 C11 1.376(5) . ?
C9 O1 1.195(4) . ?
C9 O2 1.325(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 O2 1.447(5) . ?
C11 C12 1.533(5) . ?
C11 C18 1.438(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(5) . ?
C13 C14 1.528(5) . ?
C13 C15 1.534(5) . ?
C13 C16 1.532(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(5) . ?
C17 C18 1.480(5) . ?
C17 O6 1.233(4) . ?
C18 C19 1.406(5) . ?
C19 C20 1.398(5) . ?
C19 C21 1.513(4) . ?
C20 N1 1.383(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.538(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.523(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.508(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(6) . ?
C25 C30 1.396(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.402(5) . ?
C29 C30 1.408(5) . ?
C29 C32 1.459(5) . ?
C30 N2 1.382(4) . ?
C31 C32 1.409(5) . ?
C31 C36 1.410(5) . ?
C31 N2 1.375(5) . ?
C32 C33 1.400(5) . ?
C33 C34 1.402(5) . ?
C33 C47 1.499(5) . ?
C34 C35 1.421(5) . ?
C34 C46 1.520(5) . ?
C35 C36 1.404(5) . ?
C35 C41 1.515(5) . ?
C36 C37 1.516(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.524(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.512(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.519(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.507(5) . ?
C41 O5 1.216(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.520(5) . ?
C43 C44 1.534(6) . ?
C43 C45 1.540(5) . ?
C43 C46 1.518(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O3 1.179(4) . ?
C47 O4 1.334(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 O4 1.443(4) . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?

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
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.8(4) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.1(4) . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 121.7(3) . . ?
N1 C5 C4 127.7(3) . . ?
N1 C5 C6 110.6(3) . . ?
C1 C6 C7 135.1(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 105.9(3) . . ?
C8 C7 C6 134.7(3) . . ?
C8 C7 C20 118.7(3) . . ?
C20 C7 C6 106.6(3) . . ?
C7 C8 C9 118.1(3) . . ?
C11 C8 C7 120.3(3) . . ?
C11 C8 C9 121.4(3) . . ?
O1 C9 C8 123.8(3) . . ?
O1 C9 O2 123.0(3) . . ?
O2 C9 C8 113.1(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
C8 C11 C12 119.9(3) . . ?
C8 C11 C18 120.1(3) . . ?
C18 C11 C12 120.0(3) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.4(3) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 C15 109.8(3) . . ?
C12 C13 C16 106.7(3) . . ?
C14 C13 C12 109.5(3) . . ?
C14 C13 C15 111.0(3) . . ?
C14 C13 C16 109.7(3) . . ?
C16 C13 C15 110.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.1 . . ?
C13 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C13 112.6(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C18 C17 C16 118.2(3) . . ?
O6 C17 C16 120.7(3) . . ?
O6 C17 C18 121.0(3) . . ?
C11 C18 C17 118.2(3) . . ?
C19 C18 C11 120.9(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C21 125.5(3) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C21 117.2(3) . . ?
C19 C20 C7 122.7(3) . . ?
N1 C20 C7 108.3(3) . . ?
N1 C20 C19 129.0(3) . . ?
C19 C21 H21A 108.9 . . ?
C19 C21 H21B 108.9 . . ?
C19 C21 C22 113.3(3) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.4(3) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.5(4) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 121.6 . . ?
C26 C25 C30 116.8(3) . . ?
C30 C25 H25 121.6 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.1(3) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.7(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 C32 135.0(3) . . ?
C30 C29 C32 106.1(3) . . ?
C25 C30 C29 122.6(3) . . ?
N2 C30 C25 128.1(3) . . ?
N2 C30 C29 109.3(3) . . ?
C32 C31 C36 122.9(3) . . ?
N2 C31 C32 109.4(3) . . ?
N2 C31 C36 127.8(3) . . ?
C31 C32 C29 106.3(3) . . ?
C33 C32 C29 134.7(3) . . ?
C33 C32 C31 119.0(3) . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 C47 119.6(3) . . ?
C34 C33 C47 120.5(3) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 C46 118.3(3) . . ?
C35 C34 C46 121.8(3) . . ?
C34 C35 C41 117.7(3) . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 C41 120.8(3) . . ?
C31 C36 C37 116.1(3) . . ?
C35 C36 C31 116.7(3) . . ?
C35 C36 C37 127.2(3) . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.7(3) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.0(3) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C38 C39 C40 113.0(3) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C35 117.9(3) . . ?
O5 C41 C35 122.0(4) . . ?
O5 C41 C42 120.0(3) . . ?
C41 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C41 C42 C43 115.4(3) . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C42 C43 C44 110.2(3) . . ?
C42 C43 C45 110.3(3) . . ?
C44 C43 C45 108.6(3) . . ?
C46 C43 C42 107.4(3) . . ?
C46 C43 C44 111.8(3) . . ?
C46 C43 C45 108.6(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C46 H46A 108.6 . . ?
C34 C46 H46B 108.6 . . ?
C43 C46 C34 114.6(3) . . ?
C43 C46 H46A 108.6 . . ?
C43 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
O3 C47 C33 124.2(3) . . ?
O3 C47 O4 124.1(3) . . ?
O4 C47 C33 111.6(3) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
C5 N1 C20 108.6(3) . . ?
C5 N1 H1A 125.7 . . ?
C20 N1 H1A 125.7 . . ?
C30 N2 H2A 125.5 . . ?
C31 N2 C30 108.9(3) . . ?
C31 N2 H2A 125.5 . . ?
C9 O2 C10 115.7(3) . . ?
C47 O4 C48 115.4(3) . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.624
_oxdiff_exptl_absorpt_empirical_full_min 0.758

