# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1901218'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)glycine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H19 N O3'
_chemical_formula_sum            'C22 H19 N O3'
_chemical_formula_weight         345.38

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'

_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                   8.95680(10)
_cell_length_b                   10.4462(2)
_cell_length_c                   19.2221(3)
_cell_angle_alpha                95.594(2)
_cell_angle_beta                 91.2220(10)
_cell_angle_gamma                92.512(2)
_cell_volume                     1787.63(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    28694
_cell_measurement_theta_min      2.2810
_cell_measurement_theta_max      76.1770

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            38100
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.624
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6312
_reflns_number_gt                5972
_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0596P)²+0.4392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6312
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1A C 0.68088(14) 0.35992(13) 0.39524(7) 0.0403(3) Uani 1 1 d . . . . .
O1A O 0.81371(11) 0.38228(11) 0.38383(6) 0.0543(3) Uani 1 1 d . . . . .
N1A N 0.57446(13) 0.43236(12) 0.37364(7) 0.0505(3) Uani 1 1 d . . . . .
H1A H 0.484307 0.415794 0.385729 0.061 Uiso 1 1 calc R U . . .
C2A C 0.60071(17) 0.53745(15) 0.33105(8) 0.0531(4) Uani 1 1 d . . . . .
H2A2 H 0.701846 0.536227 0.314007 0.064 Uiso 1 1 calc R U . . .
H2A1 H 0.589404 0.618901 0.358843 0.064 Uiso 1 1 calc R U . . .
C3A C 0.49135(17) 0.52411(15) 0.27072(8) 0.0517(4) Uani 1 1 d . . . . .
O2A O 0.4029(2) 0.43528(14) 0.25866(9) 0.1007(6) Uani 1 1 d . . . . .
O3A O 0.50050(13) 0.62324(12) 0.23378(6) 0.0680(3) Uani 1 1 d . . . . .
H3A H 0.424306 0.615439 0.202219 0.082 Uiso 1 1 d R U . . .
C10A C 0.63077(14) 0.24261(12) 0.43518(7) 0.0383(3) Uani 1 1 d . . . . .
C11A C 0.69116(14) 0.26351(12) 0.51183(7) 0.0392(3) Uani 1 1 d . . . . .
C12A C 0.81865(16) 0.33873(15) 0.53221(8) 0.0508(3) Uani 1 1 d . . . . .
H12A H 0.869355 0.382458 0.499317 0.061 Uiso 1 1 calc R U . . .
C13A C 0.8719(2) 0.34989(18) 0.60097(9) 0.0651(4) Uani 1 1 d . . . . .
H13A H 0.957577 0.401154 0.613624 0.078 Uiso 1 1 calc R U . . .
C14A C 0.7995(2) 0.28600(17) 0.65050(8) 0.0618(4) Uani 1 1 d . . . . .
H14A H 0.835235 0.294063 0.696578 0.074 Uiso 1 1 calc R U . . .
C15A C 0.6736(2) 0.21003(16) 0.63112(8) 0.0579(4) Uani 1 1 d . . . . .
H15A H 0.624047 0.165985 0.664228 0.070 Uiso 1 1 calc R U . . .
C16A C 0.62001(18) 0.19860(14) 0.56259(8) 0.0504(3) Uani 1 1 d . . . . .
H16A H 0.534813 0.146550 0.550257 0.061 Uiso 1 1 calc R U . . .
C21A C 0.70126(14) 0.12471(13) 0.39572(7) 0.0413(3) Uani 1 1 d . . . . .
C22A C 0.70081(18) 0.11173(17) 0.32286(8) 0.0575(4) Uani 1 1 d . . . . .
H22A H 0.660543 0.175356 0.298539 0.069 Uiso 1 1 calc R U . . .
C23A C 0.7592(2) 0.0059(2) 0.28621(9) 0.0717(5) Uani 1 1 d . . . . .
H23A H 0.757487 -0.001216 0.237594 0.086 Uiso 1 1 calc R U . . .
C24A C 0.8198(2) -0.08900(19) 0.32099(10) 0.0759(5) Uani 1 1 d . . . . .
H24A H 0.858455 -0.160535 0.296271 0.091 Uiso 1 1 calc R U . . .
C25A C 0.8224(2) -0.07686(17) 0.39255(10) 0.0714(5) Uani 1 1 d . . . . .
H25A H 0.864506 -0.140143 0.416508 0.086 Uiso 1 1 calc R U . . .
C26A C 0.76303(18) 0.02881(15) 0.42982(8) 0.0527(4) Uani 1 1 d . . . . .
H26A H 0.764939 0.034971 0.478423 0.063 Uiso 1 1 calc R U . . .
C31A C 0.45823(14) 0.22682(12) 0.43463(7) 0.0399(3) Uani 1 1 d . . . . .
C32A C 0.37679(16) 0.31621(14) 0.47548(8) 0.0494(3) Uani 1 1 d . . . . .
H32A H 0.427498 0.380989 0.504553 0.059 Uiso 1 1 calc R U . . .
C33A C 0.22264(18) 0.30970(16) 0.47329(10) 0.0612(4) Uani 1 1 d . . . . .
H33A H 0.170608 0.370433 0.500504 0.073 Uiso 1 1 calc R U . . .
C34A C 0.14498(17) 0.21373(18) 0.43103(10) 0.0652(5) Uani 1 1 d . . . . .
H34A H 0.041028 0.210004 0.429197 0.078 Uiso 1 1 calc R U . . .
C35A C 0.22300(18) 0.12407(18) 0.39183(9) 0.0620(4) Uani 1 1 d . . . . .
H35A H 0.171419 0.058258 0.363847 0.074 Uiso 1 1 calc R U . . .
C36A C 0.37854(16) 0.13030(15) 0.39339(8) 0.0496(3) Uani 1 1 d . . . . .
H36A H 0.429611 0.068693 0.366318 0.059 Uiso 1 1 calc R U . . .
C1B C 0.15630(15) 0.64547(13) 0.11930(7) 0.0435(3) Uani 1 1 d . . . . .
O1B O 0.28298(15) 0.64173(14) 0.14325(9) 0.0912(5) Uani 1 1 d . . . . .
N1B N 0.05607(14) 0.54986(11) 0.12368(7) 0.0500(3) Uani 1 1 d . . . . .
H1B H -0.024721 0.548130 0.098549 0.076(6) Uiso 1 1 calc R . . . .
C2B C 0.0754(2) 0.44830(15) 0.16848(9) 0.0573(4) Uani 1 1 d . . . . .
H2B1 H 0.179784 0.447271 0.182772 0.069 Uiso 1 1 calc R U . . .
H2B2 H 0.047610 0.365960 0.142651 0.069 Uiso 1 1 calc R U . . .
C3B C -0.01843(16) 0.46647(13) 0.23221(8) 0.0471(3) Uani 1 1 d . . . . .
O2B O -0.08800(15) 0.56025(12) 0.24666(6) 0.0691(3) Uani 1 1 d . . . . .
O3B O -0.01240(15) 0.36890(11) 0.27022(6) 0.0686(3) Uani 1 1 d . . . . .
H3B H -0.069554 0.382685 0.306670 0.082 Uiso 1 1 d R U . . .
C10B C 0.11332(13) 0.76076(12) 0.07832(6) 0.0364(3) Uani 1 1 d . . . . .
C11B C 0.20268(13) 0.75052(13) 0.01027(6) 0.0378(3) Uani 1 1 d . . . . .
C12B C 0.23936(15) 0.63258(14) -0.02269(8) 0.0487(3) Uani 1 1 d . . . . .
H12B H 0.214638 0.557576 -0.002301 0.058 Uiso 1 1 calc R U . . .
C13B C 0.31272(19) 0.62504(18) -0.08591(9) 0.0633(4) Uani 1 1 d . . . . .
H13B H 0.336369 0.545146 -0.107466 0.076 Uiso 1 1 calc R U . . .
C14B C 0.3504(2) 0.73459(19) -0.11664(9) 0.0664(5) Uani 1 1 d . . . . .
H14B H 0.399599 0.729375 -0.158863 0.080 Uiso 1 1 calc R U . . .
C15B C 0.3148(2) 0.85185(18) -0.08458(9) 0.0637(4) Uani 1 1 d . . . . .
H15B H 0.340110 0.926493 -0.105197 0.076 Uiso 1 1 calc R U . . .
C16B C 0.24144(17) 0.86008(15) -0.02161(8) 0.0509(3) Uani 1 1 d . . . . .
H16B H 0.217915 0.940348 -0.000496 0.061 Uiso 1 1 calc R U . . .
C21B C -0.05605(13) 0.75679(12) 0.06100(7) 0.0378(3) Uani 1 1 d . . . . .
C22B C -0.15878(15) 0.75155(14) 0.11458(8) 0.0467(3) Uani 1 1 d . . . . .
H22B H -0.124230 0.748744 0.160350 0.056 Uiso 1 1 calc R U . . .
C23B C -0.31081(16) 0.75049(17) 0.10053(9) 0.0586(4) Uani 1 1 d . . . . .
H23B H -0.377419 0.746380 0.136788 0.070 Uiso 1 1 calc R U . . .
C24B C -0.36437(17) 0.75549(19) 0.03321(10) 0.0670(5) Uani 1 1 d . . . . .
H24B H -0.466746 0.753853 0.023782 0.080 Uiso 1 1 calc R U . . .
C25B C -0.26484(18) 0.7629(2) -0.01999(9) 0.0667(5) Uani 1 1 d . . . . .
H25B H -0.300081 0.767438 -0.065506 0.080 Uiso 1 1 calc R U . . .
C26B C -0.11231(16) 0.76369(16) -0.00602(7) 0.0505(3) Uani 1 1 d . . . . .
H26B H -0.046424 0.768969 -0.042488 0.061 Uiso 1 1 calc R U . . .
C31B C 0.16095(14) 0.88727(13) 0.12422(6) 0.0403(3) Uani 1 1 d . . . . .
C32B C 0.30843(18) 0.91190(17) 0.14662(9) 0.0621(4) Uani 1 1 d . . . . .
H32B H 0.379215 0.852115 0.133697 0.074 Uiso 1 1 calc R U . . .
C33B C 0.3523(2) 1.0239(2) 0.18789(11) 0.0769(5) Uani 1 1 d . . . . .
H33B H 0.451850 1.037812 0.202519 0.092 Uiso 1 1 calc R U . . .
C34B C 0.2510(3) 1.11446(18) 0.20747(9) 0.0735(5) Uani 1 1 d . . . . .
H34B H 0.280287 1.188641 0.236103 0.088 Uiso 1 1 calc R U . . .
C35B C 0.1070(2) 1.09336(16) 0.18408(10) 0.0707(5) Uani 1 1 d . . . . .
H35B H 0.037568 1.154873 0.196128 0.085 Uiso 1 1 calc R U . . .
C36B C 0.06136(18) 0.98150(14) 0.14247(9) 0.0546(4) Uani 1 1 d . . . . .
H36B H -0.037640 0.969921 0.126684 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.2308(16) . ?
C1A N1A 1.3271(18) . ?
C1A C10A 1.5629(17) . ?
N1A C2A 1.4462(18) . ?
N1A H1A 0.8600 . ?
C2A C3A 1.494(2) . ?
C2A H2A2 0.9700 . ?
C2A H2A1 0.9700 . ?
C3A O2A 1.195(2) . ?
C3A O3A 1.3121(18) . ?
O3A H3A 0.8990 . ?
C10A C31A 1.5467(17) . ?
C10A C21A 1.5483(18) . ?
C10A C11A 1.5504(18) . ?
C11A C12A 1.385(2) . ?
C11A C16A 1.3912(19) . ?
C12A C13A 1.388(2) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.373(3) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.373(2) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.385(2) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C21A C26A 1.379(2) . ?
C21A C22A 1.394(2) . ?
C22A C23A 1.381(2) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.372(3) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.369(3) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.389(2) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C31A C36A 1.383(2) . ?
C31A C32A 1.401(2) . ?
C32A C33A 1.379(2) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.380(3) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.370(3) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.391(2) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
C1B O1B 1.2190(18) . ?
C1B N1B 1.3235(18) . ?
C1B C10B 1.5594(18) . ?
N1B C2B 1.4439(19) . ?
N1B H1B 0.8600 . ?
C2B C3B 1.502(2) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B O2B 1.1971(18) . ?
C3B O3B 1.3130(18) . ?
O3B H3B 0.8808 . ?
C10B C21B 1.5440(17) . ?
C10B C11B 1.5454(17) . ?
C10B C31B 1.5536(18) . ?
C11B C16B 1.385(2) . ?
C11B C12B 1.3854(19) . ?
C12B C13B 1.391(2) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.371(3) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.370(3) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.387(2) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
C21B C26B 1.3830(19) . ?
C21B C22B 1.3990(18) . ?
C22B C23B 1.382(2) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.377(2) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.377(2) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.386(2) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C31B C36B 1.382(2) . ?
C31B C32B 1.386(2) . ?
C32B C33B 1.385(2) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.371(3) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.359(3) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.391(2) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?

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
O1A C1A N1A 121.95(12) . . ?
O1A C1A C10A 120.81(12) . . ?
N1A C1A C10A 117.24(11) . . ?
C1A N1A C2A 124.06(12) . . ?
C1A N1A H1A 118.0 . . ?
C2A N1A H1A 118.0 . . ?
N1A C2A C3A 109.37(13) . . ?
N1A C2A H2A2 109.8 . . ?
C3A C2A H2A2 109.8 . . ?
N1A C2A H2A1 109.8 . . ?
C3A C2A H2A1 109.8 . . ?
H2A2 C2A H2A1 108.2 . . ?
O2A C3A O3A 123.90(15) . . ?
O2A C3A C2A 123.94(14) . . ?
O3A C3A C2A 112.13(14) . . ?
C3A O3A H3A 108.2 . . ?
C31A C10A C21A 111.61(10) . . ?
C31A C10A C11A 109.39(10) . . ?
C21A C10A C11A 110.48(10) . . ?
C31A C10A C1A 110.27(10) . . ?
C21A C10A C1A 105.26(10) . . ?
C11A C10A C1A 109.76(10) . . ?
C12A C11A C16A 117.51(13) . . ?
C12A C11A C10A 123.19(12) . . ?
C16A C11A C10A 119.20(12) . . ?
C11A C12A C13A 121.01(14) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C14A C13A C12A 120.67(16) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 119.14(15) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C16A 120.40(15) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C15A C16A C11A 121.26(14) . . ?
C15A C16A H16A 119.4 . . ?
C11A C16A H16A 119.4 . . ?
C26A C21A C22A 117.69(13) . . ?
C26A C21A C10A 122.54(12) . . ?
C22A C21A C10A 119.76(12) . . ?
C23A C22A C21A 121.05(16) . . ?
C23A C22A H22A 119.5 . . ?
C21A C22A H22A 119.5 . . ?
C24A C23A C22A 120.51(16) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C25A C24A C23A 119.09(16) . . ?
C25A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C24A C25A C26A 120.79(17) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 120.88(15) . . ?
C21A C26A H26A 119.6 . . ?
C25A C26A H26A 119.6 . . ?
C36A C31A C32A 117.61(13) . . ?
C36A C31A C10A 122.98(12) . . ?
C32A C31A C10A 119.36(12) . . ?
C33A C32A C31A 121.06(14) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C32A C33A C34A 120.50(15) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C35A C34A C33A 119.14(14) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.76(16) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C31A C36A C35A 120.91(15) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
O1B C1B N1B 121.40(14) . . ?
O1B C1B C10B 119.68(12) . . ?
N1B C1B C10B 118.80(12) . . ?
C1B N1B C2B 123.39(14) . . ?
C1B N1B H1B 118.3 . . ?
C2B N1B H1B 118.3 . . ?
N1B C2B C3B 111.36(12) . . ?
N1B C2B H2B1 109.4 . . ?
C3B C2B H2B1 109.4 . . ?
N1B C2B H2B2 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
O2B C3B O3B 124.58(14) . . ?
O2B C3B C2B 123.42(13) . . ?
O3B C3B C2B 111.99(13) . . ?
C3B O3B H3B 109.2 . . ?
C21B C10B C11B 110.23(10) . . ?
C21B C10B C31B 110.22(10) . . ?
C11B C10B C31B 110.07(10) . . ?
C21B C10B C1B 111.52(10) . . ?
C11B C10B C1B 106.82(10) . . ?
C31B C10B C1B 107.90(10) . . ?
C16B C11B C12B 117.97(12) . . ?
C16B C11B C10B 120.26(12) . . ?
C12B C11B C10B 121.68(12) . . ?
C11B C12B C13B 120.78(14) . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B H12B 119.6 . . ?
C14B C13B C12B 120.42(15) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C15B C14B C13B 119.39(14) . . ?
C15B C14B H14B 120.3 . . ?
C13B C14B H14B 120.3 . . ?
C14B C15B C16B 120.50(15) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C11B C16B C15B 120.94(15) . . ?
C11B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C26B C21B C22B 117.51(12) . . ?
C26B C21B C10B 122.46(11) . . ?
C22B C21B C10B 119.97(11) . . ?
C23B C22B C21B 121.01(14) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C24B C23B C22B 120.46(14) . . ?
C24B C23B H23B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C25B C24B C23B 119.33(14) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.29(15) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C21B C26B C25B 121.38(14) . . ?
C21B C26B H26B 119.3 . . ?
C25B C26B H26B 119.3 . . ?
C36B C31B C32B 117.10(14) . . ?
C36B C31B C10B 122.28(12) . . ?
C32B C31B C10B 120.59(12) . . ?
C33B C32B C31B 121.22(17) . . ?
C33B C32B H32B 119.4 . . ?
C31B C32B H32B 119.4 . . ?
C34B C33B C32B 120.90(18) . . ?
C34B C33B H33B 119.6 . . ?
C32B C33B H33B 119.6 . . ?
C35B C34B C33B 118.48(16) . . ?
C35B C34B H34B 120.8 . . ?
C33B C34B H34B 120.8 . . ?
C34B C35B C36B 121.23(17) . . ?
C34B C35B H35B 119.4 . . ?
C36B C35B H35B 119.4 . . ?
C31B C36B C35B 121.00(16) . . ?
C31B C36B H36B 119.5 . . ?
C35B C36B H36B 119.5 . . ?

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
O1A C1A N1A C2A 4.5(2) . . . . ?
C10A C1A N1A C2A -174.59(13) . . . . ?
C1A N1A C2A C3A 130.95(15) . . . . ?
N1A C2A C3A O2A -3.9(2) . . . . ?
N1A C2A C3A O3A 174.04(13) . . . . ?
O1A C1A C10A C31A -173.17(12) . . . . ?
N1A C1A C10A C31A 5.95(17) . . . . ?
O1A C1A C10A C21A -52.66(16) . . . . ?
N1A C1A C10A C21A 126.46(13) . . . . ?
O1A C1A C10A C11A 66.25(16) . . . . ?
N1A C1A C10A C11A -114.62(13) . . . . ?
C31A C10A C11A C12A -147.61(13) . . . . ?
C21A C10A C11A C12A 89.15(15) . . . . ?
C1A C10A C11A C12A -26.50(17) . . . . ?
C31A C10A C11A C16A 36.11(16) . . . . ?
C21A C10A C11A C16A -87.13(14) . . . . ?
C1A C10A C11A C16A 157.22(12) . . . . ?
C16A C11A C12A C13A -0.8(2) . . . . ?
C10A C11A C12A C13A -177.11(14) . . . . ?
C11A C12A C13A C14A 0.2(3) . . . . ?
C12A C13A C14A C15A 0.3(3) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C14A C15A C16A C11A -0.2(2) . . . . ?
C12A C11A C16A C15A 0.8(2) . . . . ?
C10A C11A C16A C15A 177.26(13) . . . . ?
C31A C10A C21A C26A -100.59(15) . . . . ?
C11A C10A C21A C26A 21.36(17) . . . . ?
C1A C10A C21A C26A 139.79(13) . . . . ?
C31A C10A C21A C22A 78.08(15) . . . . ?
C11A C10A C21A C22A -159.97(13) . . . . ?
C1A C10A C21A C22A -41.55(16) . . . . ?
C26A C21A C22A C23A 0.5(2) . . . . ?
C10A C21A C22A C23A -178.23(15) . . . . ?
C21A C22A C23A C24A -0.3(3) . . . . ?
C22A C23A C24A C25A -0.4(3) . . . . ?
C23A C24A C25A C26A 0.9(3) . . . . ?
C22A C21A C26A C25A -0.1(2) . . . . ?
C10A C21A C26A C25A 178.64(15) . . . . ?
C24A C25A C26A C21A -0.6(3) . . . . ?
C21A C10A C31A C36A -10.70(17) . . . . ?
C11A C10A C31A C36A -133.28(13) . . . . ?
C1A C10A C31A C36A 105.92(14) . . . . ?
C21A C10A C31A C32A 171.72(12) . . . . ?
C11A C10A C31A C32A 49.14(15) . . . . ?
C1A C10A C31A C32A -71.65(15) . . . . ?
C36A C31A C32A C33A -1.5(2) . . . . ?
C10A C31A C32A C33A 176.22(13) . . . . ?
C31A C32A C33A C34A 0.6(2) . . . . ?
C32A C33A C34A C35A 0.7(3) . . . . ?
C33A C34A C35A C36A -1.1(3) . . . . ?
C32A C31A C36A C35A 1.1(2) . . . . ?
C10A C31A C36A C35A -176.51(13) . . . . ?
C34A C35A C36A C31A 0.2(3) . . . . ?
O1B C1B N1B C2B 13.4(2) . . . . ?
C10B C1B N1B C2B -170.58(12) . . . . ?
C1B N1B C2B C3B 104.34(17) . . . . ?
N1B C2B C3B O2B -6.9(2) . . . . ?
N1B C2B C3B O3B 174.27(14) . . . . ?
O1B C1B C10B C21B -172.43(15) . . . . ?
N1B C1B C10B C21B 11.49(17) . . . . ?
O1B C1B C10B C11B 67.07(17) . . . . ?
N1B C1B C10B C11B -109.01(13) . . . . ?
O1B C1B C10B C31B -51.25(18) . . . . ?
N1B C1B C10B C31B 132.67(13) . . . . ?
C21B C10B C11B C16B 86.81(14) . . . . ?
C31B C10B C11B C16B -34.98(16) . . . . ?
C1B C10B C11B C16B -151.87(12) . . . . ?
C21B C10B C11B C12B -89.66(14) . . . . ?
C31B C10B C11B C12B 148.55(12) . . . . ?
C1B C10B C11B C12B 31.67(16) . . . . ?
C16B C11B C12B C13B -0.1(2) . . . . ?
C10B C11B C12B C13B 176.47(13) . . . . ?
C11B C12B C13B C14B 0.2(3) . . . . ?
C12B C13B C14B C15B -0.1(3) . . . . ?
C13B C14B C15B C16B 0.0(3) . . . . ?
C12B C11B C16B C15B 0.0(2) . . . . ?
C10B C11B C16B C15B -176.65(14) . . . . ?
C14B C15B C16B C11B 0.1(3) . . . . ?
C11B C10B C21B C26B -9.28(17) . . . . ?
C31B C10B C21B C26B 112.42(14) . . . . ?
C1B C10B C21B C26B -127.76(14) . . . . ?
C11B C10B C21B C22B 173.54(12) . . . . ?
C31B C10B C21B C22B -64.76(15) . . . . ?
C1B C10B C21B C22B 55.05(16) . . . . ?
C26B C21B C22B C23B 1.4(2) . . . . ?
C10B C21B C22B C23B 178.71(13) . . . . ?
C21B C22B C23B C24B -0.4(2) . . . . ?
C22B C23B C24B C25B -0.7(3) . . . . ?
C23B C24B C25B C26B 0.8(3) . . . . ?
C22B C21B C26B C25B -1.2(2) . . . . ?
C10B C21B C26B C25B -178.49(15) . . . . ?
C24B C25B C26B C21B 0.2(3) . . . . ?
C21B C10B C31B C36B -2.61(17) . . . . ?
C11B C10B C31B C36B 119.18(13) . . . . ?
C1B C10B C31B C36B -124.60(14) . . . . ?
C21B C10B C31B C32B 179.68(13) . . . . ?
C11B C10B C31B C32B -58.52(16) . . . . ?
C1B C10B C31B C32B 57.69(16) . . . . ?
C36B C31B C32B C33B 2.6(2) . . . . ?
C10B C31B C32B C33B -179.61(16) . . . . ?
C31B C32B C33B C34B -0.5(3) . . . . ?
C32B C33B C34B C35B -1.5(3) . . . . ?
C33B C34B C35B C36B 1.4(3) . . . . ?
C32B C31B C36B C35B -2.7(2) . . . . ?
C10B C31B C36B C35B 179.50(14) . . . . ?
C34B C35B C36B C31B 0.8(3) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1901219'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-alanine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N O3'
_chemical_formula_sum            'C23 H21 N O3'
_chemical_formula_weight         359.41

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.1517(2)
_cell_length_b                   9.52860(10)
_cell_length_c                   15.2352(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7930(10)
_cell_angle_gamma                90
_cell_volume                     1908.30(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    15910
_cell_measurement_theta_min      2.9030
_cell_measurement_theta_max      76.1890

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            16711
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.512
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6742
_reflns_number_gt                6649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0542P)²+0.4669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6742
_refine_ls_number_parameters     527
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.206
_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
C1A C 0.4354(2) 0.2067(3) 0.31238(17) 0.0387(6) Uani 1 1 d . . . A 1
O1A O 0.4030(2) 0.1079(3) 0.35400(16) 0.0719(8) Uani 1 1 d . . . A 1
N1A N 0.5183(2) 0.2780(3) 0.33779(14) 0.0442(6) Uani 1 1 d . . . A 1
H1A H 0.5406 0.3437 0.3026 0.053 Uiso 1 1 calc R U . A 1
C2A C 0.5743(3) 0.2537(3) 0.42027(18) 0.0502(7) Uani 1 1 d D . . A 1
H2A H 0.5356 0.1863 0.4545 0.060 Uiso 0.84 1 d R U P A 1
H2' H 0.5317 0.2533 0.4719 0.060 Uiso 0.16 1 d R U P A 2
C3A C 0.5784(3) 0.3918(4) 0.4711(2) 0.0405(7) Uani 0.84 1 d . . P A 1
O2A O 0.5482(3) 0.5021(3) 0.4423(2) 0.0819(10) Uani 0.84 1 d . U P A 1
O3A O 0.62070(19) 0.3776(2) 0.54899(13) 0.0424(5) Uani 0.84 1 d . . P A 1
H3A H 0.6219 0.4627 0.5774 0.051 Uiso 0.84 1 d R U P A 1
C4A C 0.6789(4) 0.1988(7) 0.4037(3) 0.0743(13) Uani 0.84 1 d D U P A 1
H4A1 H 0.7291 0.2673 0.4255 0.089 Uiso 0.84 1 d R U P A 1
H4A2 H 0.6862 0.1854 0.3405 0.089 Uiso 0.84 1 d R U P A 1
H4A3 H 0.6898 0.1091 0.4341 0.089 Uiso 0.84 1 d R U P A 1
C10A C 0.38310(18) 0.2574(3) 0.22510(15) 0.0294(5) Uani 1 1 d . . . A 1
C11A C 0.33251(19) 0.4025(3) 0.23807(16) 0.0301(5) Uani 1 1 d . . . A 1
C12A C 0.3291(2) 0.4682(3) 0.31941(18) 0.0388(6) Uani 1 1 d . . . A 1
H12A H 0.3605 0.4253 0.3696 0.047 Uiso 1 1 calc R U . A 1
C13A C 0.2795(2) 0.5977(3) 0.3278(2) 0.0462(7) Uani 1 1 d . . . A 1
H13A H 0.2769 0.6413 0.3838 0.055 Uiso 1 1 calc R U . A 1
C14A C 0.2348(2) 0.6618(3) 0.2558(2) 0.0418(6) Uani 1 1 d . . . A 1
H14A H 0.2029 0.7506 0.2616 0.050 Uiso 1 1 calc R U . A 1
C15A C 0.2364(2) 0.5969(3) 0.1753(2) 0.0390(6) Uani 1 1 d . . . A 1
H15A H 0.2052 0.6409 0.1254 0.047 Uiso 1 1 calc R U . A 1
C16A C 0.2834(2) 0.4675(3) 0.16651(18) 0.0345(5) Uani 1 1 d . . . A 1
H16A H 0.2821 0.4225 0.1108 0.041 Uiso 1 1 calc R U . A 1
C21A C 0.29699(19) 0.1555(2) 0.19607(17) 0.0308(5) Uani 1 1 d . . . A 1
C22A C 0.2207(2) 0.1219(3) 0.2539(2) 0.0429(6) Uani 1 1 d . . . A 1
H22A H 0.2230 0.1601 0.3115 0.051 Uiso 1 1 calc R U . A 1
C23A C 0.1414(2) 0.0333(3) 0.2286(2) 0.0489(8) Uani 1 1 d . . . A 1
H23A H 0.0910 0.0096 0.2693 0.059 Uiso 1 1 calc R U . A 1
C24A C 0.1353(2) -0.0205(3) 0.1448(2) 0.0442(7) Uani 1 1 d . . . A 1
H24A H 0.0813 -0.0819 0.1278 0.053 Uiso 1 1 calc R U . A 1
C25A C 0.2081(2) 0.0151(3) 0.0854(2) 0.0408(6) Uani 1 1 d . . . A 1
H25A H 0.2035 -0.0201 0.0271 0.049 Uiso 1 1 calc R U . A 1
C26A C 0.28831(18) 0.1028(3) 0.11120(17) 0.0324(5) Uani 1 1 d . . . A 1
H26A H 0.3380 0.1271 0.0699 0.039 Uiso 1 1 calc R U . A 1
C31A C 0.46908(17) 0.2602(2) 0.15827(14) 0.0259(5) Uani 1 1 d . . . A 1
C32A C 0.51922(18) 0.1345(3) 0.14073(16) 0.0314(5) Uani 1 1 d . . . A 1
H32A H 0.4984 0.0506 0.1687 0.038 Uiso 1 1 calc R U . A 1
C33A C 0.59890(18) 0.1299(3) 0.08328(17) 0.0345(5) Uani 1 1 d . . . A 1
H33A H 0.6317 0.0434 0.0716 0.041 Uiso 1 1 calc R U . A 1
C34A C 0.63042(18) 0.2516(3) 0.04312(17) 0.0357(5) Uani 1 1 d . . . A 1
H34A H 0.6844 0.2489 0.0032 0.043 Uiso 1 1 calc R U . A 1
C35A C 0.58286(19) 0.3776(3) 0.06141(17) 0.0346(5) Uani 1 1 d . . . A 1
H35A H 0.6052 0.4615 0.0344 0.042 Uiso 1 1 calc R U . A 1
C36A C 0.50306(18) 0.3823(3) 0.11872(15) 0.0293(5) Uani 1 1 d . . . A 1
H36A H 0.4714 0.4695 0.1310 0.035 Uiso 1 1 calc R U . A 1
C1B C 0.87900(16) 0.7917(2) 0.31642(14) 0.0230(4) Uani 1 1 d . . . B 1
O1B O 0.91186(14) 0.91277(17) 0.32005(10) 0.0321(4) Uani 1 1 d . . . B 1
N1B N 0.88026(16) 0.7073(2) 0.38642(12) 0.0291(4) Uani 1 1 d . . . B 1
H1B H 0.8521 0.6238 0.3810 0.035 Uiso 1 1 calc R U . B 1
C2B C 0.9259(2) 0.7466(3) 0.47125(15) 0.0340(5) Uani 1 1 d . . . B 1
H2B H 0.9892 0.8021 0.4619 0.041 Uiso 1 1 calc R U . B 1
C3B C 0.9535(2) 0.6101(3) 0.51830(16) 0.0365(6) Uani 1 1 d . . . B 1
O2B O 0.9145(2) 0.4995(2) 0.50017(16) 0.0601(7) Uani 1 1 d . . . B 1
O3B O 1.02316(17) 0.6292(2) 0.58118(12) 0.0465(5) Uani 1 1 d . . . B 1
H3B H 1.0323 0.5530 0.6113 0.056 Uiso 1 1 d R U . B 1
C4B C 0.8537(3) 0.8321(3) 0.52660(18) 0.0508(8) Uani 1 1 d . . . B 1
H4BA H 0.8325 0.9166 0.4943 0.061 Uiso 1 1 calc R U . B 1
H4BB H 0.8885 0.8592 0.5818 0.061 Uiso 1 1 calc R U . B 1
H4BC H 0.7937 0.7754 0.5393 0.061 Uiso 1 1 calc R U . B 1
C10B C 0.83204(16) 0.7271(2) 0.23025(14) 0.0220(4) Uani 1 1 d . . . B 1
C11B C 0.71503(16) 0.7434(2) 0.22892(16) 0.0277(5) Uani 1 1 d . . . B 1
C12B C 0.6594(2) 0.7544(4) 0.3031(2) 0.0497(7) Uani 1 1 d . . . B 1
H12B H 0.6932 0.7572 0.3591 0.060 Uiso 1 1 calc R U . B 1
C13B C 0.5531(2) 0.7614(5) 0.2969(3) 0.0677(10) Uani 1 1 d . . . B 1
H13B H 0.5151 0.7668 0.3488 0.081 Uiso 1 1 calc R U . B 1
C14B C 0.5037(2) 0.7606(4) 0.2166(3) 0.0577(9) Uani 1 1 d . . . B 1
H14B H 0.4317 0.7684 0.2127 0.069 Uiso 1 1 calc R U . B 1
C15B C 0.5573(2) 0.7488(3) 0.1429(2) 0.0488(7) Uani 1 1 d . . . B 1
H15B H 0.5228 0.7466 0.0871 0.059 Uiso 1 1 calc R U . B 1
C16B C 0.66202(19) 0.7399(3) 0.14809(19) 0.0373(6) Uani 1 1 d . . . B 1
H16B H 0.6988 0.7312 0.0957 0.045 Uiso 1 1 calc R U . B 1
C21B C 0.86353(17) 0.5715(2) 0.22800(13) 0.0230(4) Uani 1 1 d . . . B 1
C22B C 0.96666(18) 0.5377(3) 0.23799(14) 0.0271(5) Uani 1 1 d . . . B 1
H22B H 1.0151 0.6107 0.2464 0.033 Uiso 1 1 calc R U . B 1
C23B C 0.99956(19) 0.3994(3) 0.23580(14) 0.0305(5) Uani 1 1 d . . . B 1
H23B H 1.0700 0.3784 0.2428 0.037 Uiso 1 1 calc R U . B 1
C24B C 0.9300(2) 0.2923(3) 0.22347(16) 0.0352(5) Uani 1 1 d . . . B 1
H24B H 0.9522 0.1975 0.2227 0.042 Uiso 1 1 calc R U . B 1
C25B C 0.8283(2) 0.3235(3) 0.21232(18) 0.0378(6) Uani 1 1 d . . . B 1
H25B H 0.7805 0.2499 0.2029 0.045 Uiso 1 1 calc R U . B 1
C26B C 0.79481(19) 0.4626(3) 0.21476(17) 0.0318(5) Uani 1 1 d . . . B 1
H26B H 0.7243 0.4828 0.2073 0.038 Uiso 1 1 calc R U . B 1
C31B C 0.87061(16) 0.8059(2) 0.14918(14) 0.0222(4) Uani 1 1 d . . . B 1
C32B C 0.85202(17) 0.9494(2) 0.14010(14) 0.0240(5) Uani 1 1 d . . . B 1
H32B H 0.8227 0.9996 0.1869 0.029 Uiso 1 1 calc R U . B 1
C33B C 0.87584(19) 1.0199(3) 0.06360(15) 0.0291(5) Uani 1 1 d . . . B 1
H33B H 0.8634 1.1179 0.0586 0.035 Uiso 1 1 calc R U . B 1
C34B C 0.9178(2) 0.9477(3) -0.00559(15) 0.0331(5) Uani 1 1 d . . . B 1
H34B H 0.9345 0.9961 -0.0577 0.040 Uiso 1 1 calc R U . B 1
C35B C 0.9351(2) 0.8048(3) 0.00159(16) 0.0347(5) Uani 1 1 d . . . B 1
H35B H 0.9628 0.7545 -0.0459 0.042 Uiso 1 1 calc R U . B 1
C36B C 0.91178(18) 0.7348(2) 0.07900(14) 0.0289(5) Uani 1 1 d . . . B 1
H36B H 0.9243 0.6369 0.0838 0.035 Uiso 1 1 calc R U . B 1
C3' C 0.6650(18) 0.354(3) 0.4287(19) 0.076(7) Uani 0.16 1 d D U P C 2
O2' O 0.6815(13) 0.4550(19) 0.3848(12) 0.069(4) Uani 0.16 1 d . U P C 2
O3' O 0.7329(18) 0.329(2) 0.5038(15) 0.096(6) Uani 0.16 1 d . U P C 2
H3'A H 0.7823 0.3867 0.5026 0.116 Uiso 0.16 1 d R U P C 2
C4' C 0.6461(17) 0.124(2) 0.4090(15) 0.055(5) Uani 0.16 1 d D U P D 2
H4'A H 0.6057 0.0406 0.4027 0.066 Uiso 0.16 1 d R U P D 2
H4'B H 0.6883 0.1340 0.3590 0.066 Uiso 0.16 1 d R U P D 2
H4'C H 0.6883 0.1177 0.4614 0.066 Uiso 0.16 1 d R U P D 2


_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
C1A O1A 1.219(4) . ?
C1A N1A 1.332(4) . ?
C1A C10A 1.554(3) . ?
N1A C2A 1.455(4) . ?
N1A H1A 0.8800 . ?
C2A C4A 1.500(6) . ?
C2A C3A 1.527(5) . ?
C2A H2A 0.9800 . ?
C3A O2A 1.201(5) . ?
C3A O3A 1.302(4) . ?
O3A H3A 0.9190 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C10A C31A 1.545(3) . ?
C10A C21A 1.546(3) . ?
C10A C11A 1.550(3) . ?
C11A C12A 1.391(4) . ?
C11A C16A 1.395(4) . ?
C12A C13A 1.403(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.372(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.374(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.388(4) . ?
C21A C22A 1.393(4) . ?
C22A C23A 1.387(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.376(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.379(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.390(3) . ?
C31A C32A 1.397(3) . ?
C32A C33A 1.387(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.380(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.386(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.387(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C1B O1B 1.233(3) . ?
C1B N1B 1.336(3) . ?
C1B C10B 1.560(3) . ?
N1B C2B 1.457(3) . ?
N1B H1B 0.8800 . ?
C2B C3B 1.523(3) . ?
C2B C4B 1.526(4) . ?
C2B H2B 1.0000 . ?
C3B O2B 1.201(4) . ?
C3B O3B 1.318(3) . ?
O3B H3B 0.8655 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C10B C21B 1.540(3) . ?
C10B C31B 1.545(3) . ?
C10B C11B 1.546(3) . ?
C11B C12B 1.370(4) . ?
C11B C16B 1.396(4) . ?
C12B C13B 1.399(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.369(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.349(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.380(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.387(3) . ?
C21B C22B 1.398(3) . ?
C22B C23B 1.388(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.379(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.376(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.398(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.390(3) . ?
C31B C32B 1.395(3) . ?
C32B C33B 1.390(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.388(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.385(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.397(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C3' O2' 1.20(3) . ?
C3' O3' 1.45(3) . ?
O3' H3'A 0.8499 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9599 . ?
C4' H4'C 0.9600 . ?

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
O1A C1A N1A 122.6(3) . . ?
O1A C1A C10A 122.2(3) . . ?
N1A C1A C10A 115.2(2) . . ?
C1A N1A C2A 123.9(3) . . ?
C1A N1A H1A 118.1 . . ?
C2A N1A H1A 118.1 . . ?
N1A C2A C4A 110.6(3) . . ?
N1A C2A C3A 108.0(2) . . ?
C4A C2A C3A 111.6(3) . . ?
N1A C2A H2A 107.9 . . ?
C4A C2A H2A 110.8 . . ?
C3A C2A H2A 107.8 . . ?
O2A C3A O3A 123.4(3) . . ?
O2A C3A C2A 124.3(3) . . ?
O3A C3A C2A 112.3(3) . . ?
C3A O3A H3A 109.7 . . ?
C2A C4A H4A1 108.9 . . ?
C2A C4A H4A2 109.3 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 110.3 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C31A C10A C21A 111.53(18) . . ?
C31A C10A C11A 113.22(19) . . ?
C21A C10A C11A 106.46(19) . . ?
C31A C10A C1A 104.8(2) . . ?
C21A C10A C1A 110.5(2) . . ?
C11A C10A C1A 110.37(19) . . ?
C12A C11A C16A 118.0(2) . . ?
C12A C11A C10A 122.8(2) . . ?
C16A C11A C10A 119.1(2) . . ?
C11A C12A C13A 120.4(3) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C14A C13A C12A 120.5(3) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 119.7(3) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A H14A 120.2 . . ?
C14A C15A C16A 120.4(3) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C15A C16A C11A 121.1(3) . . ?
C15A C16A H16A 119.5 . . ?
C11A C16A H16A 119.5 . . ?
C26A C21A C22A 117.8(2) . . ?
C26A C21A C10A 122.1(2) . . ?
C22A C21A C10A 119.9(2) . . ?
C23A C22A C21A 120.9(3) . . ?
C23A C22A H22A 119.5 . . ?
C21A C22A H22A 119.5 . . ?
C24A C23A C22A 120.4(3) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 119.7(3) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A C26A 119.8(3) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 121.3(2) . . ?
C21A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C36A C31A C32A 118.3(2) . . ?
C36A C31A C10A 123.5(2) . . ?
C32A C31A C10A 118.1(2) . . ?
C33A C32A C31A 121.2(2) . . ?
C33A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
C34A C33A C32A 119.8(2) . . ?
C34A C33A H33A 120.1 . . ?
C32A C33A H33A 120.1 . . ?
C33A C34A C35A 119.6(2) . . ?
C33A C34A H34A 120.2 . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A C36A 120.7(2) . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A H35A 119.7 . . ?
C35A C36A C31A 120.4(2) . . ?
C35A C36A H36A 119.8 . . ?
C31A C36A H36A 119.8 . . ?
O1B C1B N1B 122.2(2) . . ?
O1B C1B C10B 122.41(19) . . ?
N1B C1B C10B 115.41(19) . . ?
C1B N1B C2B 123.2(2) . . ?
C1B N1B H1B 118.4 . . ?
C2B N1B H1B 118.4 . . ?
N1B C2B C3B 106.5(2) . . ?
N1B C2B C4B 112.4(2) . . ?
C3B C2B C4B 109.8(2) . . ?
N1B C2B H2B 109.4 . . ?
C3B C2B H2B 109.4 . . ?
C4B C2B H2B 109.4 . . ?
O2B C3B O3B 124.8(2) . . ?
O2B C3B C2B 123.2(2) . . ?
O3B C3B C2B 112.0(2) . . ?
C3B O3B H3B 110.6 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C21B C10B C31B 110.79(17) . . ?
C21B C10B C11B 111.38(18) . . ?
C31B C10B C11B 107.00(17) . . ?
C21B C10B C1B 107.39(17) . . ?
C31B C10B C1B 110.49(17) . . ?
C11B C10B C1B 109.83(18) . . ?
C12B C11B C16B 117.7(2) . . ?
C12B C11B C10B 123.6(2) . . ?
C16B C11B C10B 118.6(2) . . ?
C11B C12B C13B 120.4(3) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C14B C13B C12B 120.4(3) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C15B C14B C13B 119.9(3) . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.2(3) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B C11B 121.3(3) . . ?
C15B C16B H16B 119.4 . . ?
C11B C16B H16B 119.4 . . ?
C26B C21B C22B 118.0(2) . . ?
C26B C21B C10B 123.3(2) . . ?
C22B C21B C10B 118.70(19) . . ?
C23B C22B C21B 121.2(2) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C24B C23B C22B 120.0(2) . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C25B C24B C23B 119.7(2) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C24B C25B C26B 120.5(2) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C21B C26B C25B 120.6(2) . . ?
C21B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C36B C31B C32B 118.2(2) . . ?
C36B C31B C10B 121.6(2) . . ?
C32B C31B C10B 119.7(2) . . ?
C33B C32B C31B 120.9(2) . . ?
C33B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C34B C33B C32B 120.2(2) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C35B C34B C33B 119.7(2) . . ?
C35B C34B H34B 120.1 . . ?
C33B C34B H34B 120.1 . . ?
C34B C35B C36B 119.7(2) . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B H35B 120.1 . . ?
C31B C36B C35B 121.2(2) . . ?
C31B C36B H36B 119.4 . . ?
C35B C36B H36B 119.4 . . ?
O2' C3' O3' 117(2) . . ?
C3' O3' H3'A 109.4 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?

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
O1A C1A N1A C2A -5.0(5) . . . . ?
C10A C1A N1A C2A 175.7(2) . . . . ?
C1A N1A C2A C4A 114.6(4) . . . . ?
C1A N1A C2A C3A -123.0(3) . . . . ?
N1A C2A C3A O2A -6.3(5) . . . . ?
C4A C2A C3A O2A 115.6(5) . . . . ?
N1A C2A C3A O3A 175.2(3) . . . . ?
C4A C2A C3A O3A -63.0(4) . . . . ?
O1A C1A C10A C31A -127.2(3) . . . . ?
N1A C1A C10A C31A 52.2(3) . . . . ?
O1A C1A C10A C21A -6.9(4) . . . . ?
N1A C1A C10A C21A 172.5(2) . . . . ?
O1A C1A C10A C11A 110.6(3) . . . . ?
N1A C1A C10A C11A -70.0(3) . . . . ?
C31A C10A C11A C12A -122.1(2) . . . . ?
C21A C10A C11A C12A 115.0(3) . . . . ?
C1A C10A C11A C12A -4.9(3) . . . . ?
C31A C10A C11A C16A 61.4(3) . . . . ?
C21A C10A C11A C16A -61.5(3) . . . . ?
C1A C10A C11A C16A 178.5(2) . . . . ?
C16A C11A C12A C13A -1.5(4) . . . . ?
C10A C11A C12A C13A -178.0(2) . . . . ?
C11A C12A C13A C14A -0.7(4) . . . . ?
C12A C13A C14A C15A 1.6(4) . . . . ?
C13A C14A C15A C16A -0.3(4) . . . . ?
C14A C15A C16A C11A -2.0(4) . . . . ?
C12A C11A C16A C15A 2.8(4) . . . . ?
C10A C11A C16A C15A 179.5(2) . . . . ?
C31A C10A C21A C26A -14.8(3) . . . . ?
C11A C10A C21A C26A 109.2(2) . . . . ?
C1A C10A C21A C26A -130.9(2) . . . . ?
C31A C10A C21A C22A 170.0(2) . . . . ?
C11A C10A C21A C22A -66.0(3) . . . . ?
C1A C10A C21A C22A 53.8(3) . . . . ?
C26A C21A C22A C23A 3.0(4) . . . . ?
C10A C21A C22A C23A 178.5(3) . . . . ?
C21A C22A C23A C24A -1.6(5) . . . . ?
C22A C23A C24A C25A -0.7(4) . . . . ?
C23A C24A C25A C26A 1.4(4) . . . . ?
C22A C21A C26A C25A -2.3(4) . . . . ?
C10A C21A C26A C25A -177.7(2) . . . . ?
C24A C25A C26A C21A 0.2(4) . . . . ?
C21A C10A C31A C36A 124.7(2) . . . . ?
C11A C10A C31A C36A 4.6(3) . . . . ?
C1A C10A C31A C36A -115.7(2) . . . . ?
C21A C10A C31A C32A -59.2(3) . . . . ?
C11A C10A C31A C32A -179.3(2) . . . . ?
C1A C10A C31A C32A 60.4(3) . . . . ?
C36A C31A C32A C33A -2.0(3) . . . . ?
C10A C31A C32A C33A -178.3(2) . . . . ?
C31A C32A C33A C34A 0.7(4) . . . . ?
C32A C33A C34A C35A 0.7(4) . . . . ?
C33A C34A C35A C36A -0.9(4) . . . . ?
C34A C35A C36A C31A -0.5(4) . . . . ?
C32A C31A C36A C35A 1.8(3) . . . . ?
C10A C31A C36A C35A 177.9(2) . . . . ?
O1B C1B N1B C2B -4.0(4) . . . . ?
C10B C1B N1B C2B 176.6(2) . . . . ?
C1B N1B C2B C3B -155.8(2) . . . . ?
C1B N1B C2B C4B 83.9(3) . . . . ?
N1B C2B C3B O2B -21.5(4) . . . . ?
C4B C2B C3B O2B 100.4(4) . . . . ?
N1B C2B C3B O3B 159.4(2) . . . . ?
C4B C2B C3B O3B -78.7(3) . . . . ?
O1B C1B C10B C21B 143.5(2) . . . . ?
N1B C1B C10B C21B -37.2(2) . . . . ?
O1B C1B C10B C31B 22.6(3) . . . . ?
N1B C1B C10B C31B -158.08(19) . . . . ?
O1B C1B C10B C11B -95.2(2) . . . . ?
N1B C1B C10B C11B 84.1(2) . . . . ?
C21B C10B C11B C12B 93.0(3) . . . . ?
C31B C10B C11B C12B -145.8(3) . . . . ?
C1B C10B C11B C12B -25.8(3) . . . . ?
C21B C10B C11B C16B -83.7(2) . . . . ?
C31B C10B C11B C16B 37.5(3) . . . . ?
C1B C10B C11B C16B 157.5(2) . . . . ?
C16B C11B C12B C13B 0.1(5) . . . . ?
C10B C11B C12B C13B -176.6(3) . . . . ?
C11B C12B C13B C14B -1.5(6) . . . . ?
C12B C13B C14B C15B 2.0(6) . . . . ?
C13B C14B C15B C16B -1.1(5) . . . . ?
C14B C15B C16B C11B -0.2(4) . . . . ?
C12B C11B C16B C15B 0.7(4) . . . . ?
C10B C11B C16B C15B 177.6(2) . . . . ?
C31B C10B C21B C26B -111.1(2) . . . . ?
C11B C10B C21B C26B 7.9(3) . . . . ?
C1B C10B C21B C26B 128.1(2) . . . . ?
C31B C10B C21B C22B 67.6(2) . . . . ?
C11B C10B C21B C22B -173.47(19) . . . . ?
C1B C10B C21B C22B -53.2(2) . . . . ?
C26B C21B C22B C23B -0.7(3) . . . . ?
C10B C21B C22B C23B -179.5(2) . . . . ?
C21B C22B C23B C24B 0.1(3) . . . . ?
C22B C23B C24B C25B 0.8(4) . . . . ?
C23B C24B C25B C26B -1.0(4) . . . . ?
C22B C21B C26B C25B 0.5(4) . . . . ?
C10B C21B C26B C25B 179.2(2) . . . . ?
C24B C25B C26B C21B 0.3(4) . . . . ?
C21B C10B C31B C36B 10.2(3) . . . . ?
C11B C10B C31B C36B -111.4(2) . . . . ?
C1B C10B C31B C36B 129.1(2) . . . . ?
C21B C10B C31B C32B -178.41(19) . . . . ?
C11B C10B C31B C32B 60.0(2) . . . . ?
C1B C10B C31B C32B -59.5(3) . . . . ?
C36B C31B C32B C33B -1.2(3) . . . . ?
C10B C31B C32B C33B -172.9(2) . . . . ?
C31B C32B C33B C34B 0.6(3) . . . . ?
C32B C33B C34B C35B 0.5(4) . . . . ?
C33B C34B C35B C36B -1.1(4) . . . . ?
C32B C31B C36B C35B 0.6(3) . . . . ?
C10B C31B C36B C35B 172.2(2) . . . . ?
C34B C35B C36B C31B 0.5(4) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1901224'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-tryptophan
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H26 N2 O3'
_chemical_formula_sum            'C31 H26 N2 O3'
_chemical_formula_weight         474.54

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.7079(12)
_cell_length_b                   9.4265(8)
_cell_length_c                   13.9926(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.665(12)
_cell_angle_gamma                90
_cell_volume                     1220.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2096
_cell_measurement_theta_min      3.1420
_cell_measurement_theta_max      26.9390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical 
harmonics,implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            7328
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4306
_reflns_number_gt                3753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4306
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.2268(4) 0.5910(3) 0.1544(2) 0.0155(8) Uani 1 1 d . . . . .
C2' C -0.1252(4) 0.2986(4) 0.0965(3) 0.0193(8) Uani 1 1 d . . . . .
H2' H -0.1584 0.3059 0.0254 0.023 Uiso 1 1 calc R U . . .
C2 C -0.0332(4) 0.6321(4) 0.0984(2) 0.0167(8) Uani 1 1 d . . . . .
H2 H -0.0252 0.5804 0.0379 0.020 Uiso 1 1 calc R U . . .
C3 C -0.0715(4) 0.7848(4) 0.0689(2) 0.0169(8) Uani 1 1 d . . . . .
C3' C -0.1167(4) 0.4089(4) 0.1605(3) 0.0170(8) Uani 1 1 d . . . . .
C4' C -0.0626(4) 0.3513(3) 0.2591(3) 0.0177(8) Uani 1 1 d . . . . .
C4 C -0.1518(4) 0.5601(3) 0.1329(3) 0.0179(8) Uani 1 1 d . . . . .
H4A H -0.1636 0.6117 0.1915 0.021 Uiso 1 1 calc R U . . .
H4B H -0.2446 0.5653 0.0783 0.021 Uiso 1 1 calc R U . . .
C5' C -0.0281(4) 0.4099(4) 0.3551(3) 0.0274(9) Uani 1 1 d . . . . .
H5' H -0.0413 0.5083 0.3640 0.033 Uiso 1 1 calc R U . . .
C6' C 0.0253(5) 0.3226(4) 0.4362(3) 0.0368(11) Uani 1 1 d . . . . .
H6' H 0.0474 0.3610 0.5019 0.044 Uiso 1 1 calc R U . . .
C7' C 0.0477(5) 0.1784(4) 0.4240(3) 0.0355(11) Uani 1 1 d . . . . .
H7' H 0.0866 0.1212 0.4819 0.043 Uiso 1 1 calc R U . . .
C8' C 0.0152(4) 0.1170(4) 0.3311(3) 0.0271(9) Uani 1 1 d . . . . .
H8' H 0.0293 0.0185 0.3231 0.032 Uiso 1 1 calc R U . . .
C9' C -0.0396(4) 0.2065(4) 0.2487(3) 0.0191(8) Uani 1 1 d . . . . .
C10 C 0.3699(4) 0.5842(3) 0.2404(2) 0.0156(8) Uani 1 1 d . . . . .
C11 C 0.4838(4) 0.6833(3) 0.2179(3) 0.0177(8) Uani 1 1 d . . . . .
C12 C 0.4732(4) 0.7367(4) 0.1240(3) 0.0199(8) Uani 1 1 d . . . . .
H12 H 0.3949 0.7082 0.0680 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5751(4) 0.8315(4) 0.1102(3) 0.0244(9) Uani 1 1 d . . . . .
H13 H 0.5656 0.8677 0.0451 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6897(4) 0.8729(4) 0.1902(3) 0.0269(9) Uani 1 1 d . . . . .
H14 H 0.7584 0.9392 0.1811 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7036(4) 0.8174(4) 0.2833(3) 0.0288(9) Uani 1 1 d . . . . .
H15 H 0.7841 0.8436 0.3386 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6023(4) 0.7241(4) 0.2976(3) 0.0231(9) Uani 1 1 d . . . . .
H16 H 0.6136 0.6871 0.3627 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4102(4) 0.4267(3) 0.2393(2) 0.0168(8) Uani 1 1 d . . . . .
C22 C 0.3142(4) 0.3265(3) 0.2546(2) 0.0191(8) Uani 1 1 d . . . . .
H22 H 0.2310 0.3567 0.2713 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3384(4) 0.1834(4) 0.2457(3) 0.0220(9) Uani 1 1 d . . . . .
H23 H 0.2726 0.1158 0.2572 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4575(4) 0.1386(4) 0.2203(3) 0.0214(8) Uani 1 1 d . . . . .
H24 H 0.4737 0.0402 0.2137 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5526(4) 0.2364(4) 0.2045(3) 0.0231(9) Uani 1 1 d . . . . .
H25 H 0.6351 0.2054 0.1872 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5295(4) 0.3812(4) 0.2136(3) 0.0203(8) Uani 1 1 d . . . . .
H26 H 0.5958 0.4483 0.2022 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3511(4) 0.6327(4) 0.3409(2) 0.0177(8) Uani 1 1 d . . . . .
C32 C 0.3109(4) 0.7724(4) 0.3496(3) 0.0213(8) Uani 1 1 d . . . . .
H32 H 0.2936 0.8343 0.2936 0.026 Uiso 1 1 calc R U . . .
C33 C 0.2958(4) 0.8224(4) 0.4385(3) 0.0274(9) Uani 1 1 d . . . . .
H33 H 0.2665 0.9177 0.4429 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3232(4) 0.7348(4) 0.5208(3) 0.0303(10) Uani 1 1 d . . . . .
H34 H 0.3120 0.7685 0.5820 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3666(4) 0.5986(4) 0.5131(3) 0.0298(10) Uani 1 1 d . . . . .
H35 H 0.3876 0.5381 0.5700 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3805(4) 0.5471(4) 0.4237(2) 0.0211(8) Uani 1 1 d . . . . .
H36 H 0.4107 0.4520 0.4199 0.025 Uiso 1 1 calc R U . . .
N1' N -0.0795(3) 0.1760(3) 0.1481(2) 0.0205(7) Uani 1 1 d . . . . .
H1' H -0.0762 0.0920 0.1215 0.025 Uiso 1 1 calc R U . . .
N1 N 0.1059(3) 0.6256(3) 0.17475(19) 0.0150(6) Uani 1 1 d . . . . .
H1 H 0.1107 0.6454 0.2371 0.018 Uiso 1 1 calc R U . . .
O1 O 0.2228(3) 0.5565(2) 0.06786(17) 0.0181(6) Uani 1 1 d . . . . .
O2 O -0.0046(3) 0.8855(2) 0.11376(17) 0.0210(6) Uani 1 1 d . . . . .
O3 O -0.1854(3) 0.7921(2) -0.01073(16) 0.0207(6) Uani 1 1 d . . . . .
H3 H -0.2055 0.8811 -0.0313 0.025 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.244(4) . ?
C1 N1 1.329(4) . ?
C1 C10 1.538(5) . ?
C2' C3' 1.358(5) . ?
C2' N1' 1.363(4) . ?
C2' H2' 0.9500 . ?
C2 N1 1.447(4) . ?
C2 C3 1.513(5) . ?
C2 C4 1.534(5) . ?
C2 H2 1.0000 . ?
C3 O2 1.212(4) . ?
C3 O3 1.312(4) . ?
C3' C4' 1.426(5) . ?
C3' C4 1.490(5) . ?
C4' C5' 1.396(5) . ?
C4' C9' 1.398(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5' C6' 1.370(5) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.395(6) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.370(5) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.397(5) . ?
C8' H8' 0.9500 . ?
C9' N1' 1.373(4) . ?
C10 C21 1.537(5) . ?
C10 C31 1.541(5) . ?
C10 C11 1.551(5) . ?
C11 C12 1.382(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.381(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.370(5) . ?
C31 C32 1.390(5) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1' H1' 0.8800 . ?
N1 H1 0.8800 . ?
O3 H3 0.8897 . ?

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
O1 C1 N1 120.3(3) . . ?
O1 C1 C10 120.3(3) . . ?
N1 C1 C10 119.3(3) . . ?
C3' C2' N1' 110.8(3) . . ?
C3' C2' H2' 124.6 . . ?
N1' C2' H2' 124.6 . . ?
N1 C2 C3 109.8(3) . . ?
N1 C2 C4 111.7(3) . . ?
C3 C2 C4 111.2(3) . . ?
N1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C4 C2 H2 108.0 . . ?
O2 C3 O3 125.4(3) . . ?
O2 C3 C2 123.8(3) . . ?
O3 C3 C2 110.8(3) . . ?
C2' C3' C4' 106.1(3) . . ?
C2' C3' C4 126.8(3) . . ?
C4' C3' C4 127.1(3) . . ?
C5' C4' C9' 119.1(3) . . ?
C5' C4' C3' 133.7(3) . . ?
C9' C4' C3' 107.1(3) . . ?
C3' C4 C2 111.8(3) . . ?
C3' C4 H4A 109.3 . . ?
C2 C4 H4A 109.3 . . ?
C3' C4 H4B 109.3 . . ?
C2 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6' C5' C4' 118.7(4) . . ?
C6' C5' H5' 120.7 . . ?
C4' C5' H5' 120.7 . . ?
C5' C6' C7' 121.2(4) . . ?
C5' C6' H6' 119.4 . . ?
C7' C6' H6' 119.4 . . ?
C8' C7' C6' 121.9(4) . . ?
C8' C7' H7' 119.1 . . ?
C6' C7' H7' 119.1 . . ?
C7' C8' C9' 116.6(4) . . ?
C7' C8' H8' 121.7 . . ?
C9' C8' H8' 121.7 . . ?
N1' C9' C8' 129.7(3) . . ?
N1' C9' C4' 107.9(3) . . ?
C8' C9' C4' 122.5(3) . . ?
C21 C10 C1 101.8(3) . . ?
C21 C10 C31 113.4(3) . . ?
C1 C10 C31 111.8(3) . . ?
C21 C10 C11 112.4(3) . . ?
C1 C10 C11 110.3(3) . . ?
C31 C10 C11 107.2(3) . . ?
C12 C11 C16 117.8(3) . . ?
C12 C11 C10 124.1(3) . . ?
C16 C11 C10 118.1(3) . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 C10 122.6(3) . . ?
C22 C21 C10 118.1(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.9(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C36 C31 C32 118.4(3) . . ?
C36 C31 C10 123.1(3) . . ?
C32 C31 C10 118.4(3) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 120.4(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C2' N1' C9' 108.1(3) . . ?
C2' N1' H1' 125.9 . . ?
C9' N1' H1' 125.9 . . ?
C1 N1 C2 122.6(3) . . ?
C1 N1 H1 118.7 . . ?
C2 N1 H1 118.7 . . ?
C3 O3 H3 111.6 . . ?

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
N1 C2 C3 O2 -9.9(5) . . . . ?
C4 C2 C3 O2 114.2(4) . . . . ?
N1 C2 C3 O3 170.1(3) . . . . ?
C4 C2 C3 O3 -65.8(4) . . . . ?
N1' C2' C3' C4' -0.3(4) . . . . ?
N1' C2' C3' C4 177.6(3) . . . . ?
C2' C3' C4' C5' 178.6(4) . . . . ?
C4 C3' C4' C5' 0.7(6) . . . . ?
C2' C3' C4' C9' 0.6(4) . . . . ?
C4 C3' C4' C9' -177.3(3) . . . . ?
C2' C3' C4 C2 -75.2(4) . . . . ?
C4' C3' C4 C2 102.3(4) . . . . ?
N1 C2 C4 C3' -57.9(4) . . . . ?
C3 C2 C4 C3' 179.0(3) . . . . ?
C9' C4' C5' C6' -1.0(6) . . . . ?
C3' C4' C5' C6' -178.8(4) . . . . ?
C4' C5' C6' C7' 1.2(6) . . . . ?
C5' C6' C7' C8' -1.2(7) . . . . ?
C6' C7' C8' C9' 0.9(6) . . . . ?
C7' C8' C9' N1' 179.1(4) . . . . ?
C7' C8' C9' C4' -0.8(5) . . . . ?
C5' C4' C9' N1' -179.0(3) . . . . ?
C3' C4' C9' N1' -0.7(4) . . . . ?
C5' C4' C9' C8' 0.9(5) . . . . ?
C3' C4' C9' C8' 179.2(3) . . . . ?
O1 C1 C10 C21 -59.2(4) . . . . ?
N1 C1 C10 C21 116.7(3) . . . . ?
O1 C1 C10 C31 179.5(3) . . . . ?
N1 C1 C10 C31 -4.7(4) . . . . ?
O1 C1 C10 C11 60.3(4) . . . . ?
N1 C1 C10 C11 -123.9(3) . . . . ?
C21 C10 C11 C12 95.6(4) . . . . ?
C1 C10 C11 C12 -17.3(4) . . . . ?
C31 C10 C11 C12 -139.2(3) . . . . ?
C21 C10 C11 C16 -86.1(4) . . . . ?
C1 C10 C11 C16 161.1(3) . . . . ?
C31 C10 C11 C16 39.1(4) . . . . ?
C16 C11 C12 C13 -2.0(5) . . . . ?
C10 C11 C12 C13 176.3(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C10 C11 C16 C15 -176.9(3) . . . . ?
C1 C10 C21 C26 113.5(4) . . . . ?
C31 C10 C21 C26 -126.2(3) . . . . ?
C11 C10 C21 C26 -4.5(4) . . . . ?
C1 C10 C21 C22 -59.6(4) . . . . ?
C31 C10 C21 C22 60.7(4) . . . . ?
C11 C10 C21 C22 -177.6(3) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
C10 C21 C22 C23 174.3(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
C10 C21 C26 C25 -173.8(3) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C21 C10 C31 C36 5.7(5) . . . . ?
C1 C10 C31 C36 120.1(4) . . . . ?
C11 C10 C31 C36 -118.9(4) . . . . ?
C21 C10 C31 C32 -178.4(3) . . . . ?
C1 C10 C31 C32 -64.0(4) . . . . ?
C11 C10 C31 C32 57.0(4) . . . . ?
C36 C31 C32 C33 -2.4(5) . . . . ?
C10 C31 C32 C33 -178.4(3) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
C10 C31 C36 C35 177.6(3) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C3' C2' N1' C9' -0.1(4) . . . . ?
C8' C9' N1' C2' -179.4(4) . . . . ?
C4' C9' N1' C2' 0.5(4) . . . . ?
O1 C1 N1 C2 -3.1(5) . . . . ?
C10 C1 N1 C2 -179.0(3) . . . . ?
C3 C2 N1 C1 -101.1(4) . . . . ?
C4 C2 N1 C1 135.1(3) . . . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1901222'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-methionine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 N O3 S'
_chemical_formula_sum            'C25 H25 N O3 S'
_chemical_formula_weight         419.52

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.9410(2)
_cell_length_b                   8.9410(2)
_cell_length_c                   54.361(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4345.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2827
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.2040

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical 
harmonics,implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            15833
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3844
_reflns_number_gt                3284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0243P)²+2.5278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2015)'
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3844
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.5605(5) 0.8181(6) 0.32577(8) 0.0149(11) Uani 1 1 d . . . . .
O1 O 0.6349(4) 0.9329(4) 0.32723(5) 0.0199(9) Uani 1 1 d . . . . .
N1 N 0.5228(4) 0.7349(4) 0.34512(6) 0.0132(9) Uani 1 1 d . . . . .
H1 H 0.4648 0.6570 0.3425 0.016 Uiso 1 1 calc R U . . .
C2 C 0.5704(6) 0.7634(5) 0.37023(7) 0.0145(11) Uani 1 1 d . . . . .
H2 H 0.6199 0.8636 0.3707 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6858(6) 0.6459(6) 0.37767(8) 0.0161(11) Uani 1 1 d . . . . .
O2 O 0.7563(4) 0.5714(5) 0.36354(6) 0.0339(10) Uani 1 1 d . . . . .
O3 O 0.7027(4) 0.6410(4) 0.40188(5) 0.0181(8) Uani 1 1 d . . . . .
H3 H 0.7713 0.5746 0.4060 0.022 Uiso 1 1 d R U . . .
C4 C 0.4369(6) 0.7671(5) 0.38777(7) 0.0165(11) Uani 1 1 d . . . . .
H4A H 0.3810 0.6718 0.3864 0.020 Uiso 1 1 calc R U . . .
H4B H 0.4738 0.7757 0.4049 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3312(6) 0.8970(6) 0.38239(8) 0.0207(12) Uani 1 1 d . . . . .
H5A H 0.2899 0.8849 0.3656 0.025 Uiso 1 1 calc R U . . .
H5B H 0.3886 0.9916 0.3828 0.025 Uiso 1 1 calc R U . . .
S1 S 0.17935(15) 0.90978(15) 0.40390(2) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.0546(7) 0.7692(7) 0.39321(10) 0.0390(16) Uani 1 1 d . . . . .
H6A H 0.0367 0.7830 0.3756 0.047 Uiso 1 1 calc R U . . .
H6B H -0.0404 0.7767 0.4021 0.047 Uiso 1 1 calc R U . . .
H6C H 0.0987 0.6704 0.3961 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4888(6) 0.7665(5) 0.30088(7) 0.0144(11) Uani 1 1 d . . . . .
C11 C 0.5129(6) 0.5989(5) 0.29621(7) 0.0138(11) Uani 1 1 d . . . . .
C12 C 0.6348(5) 0.5239(5) 0.30629(8) 0.0160(11) Uani 1 1 d . . . . .
H12 H 0.6996 0.5752 0.3173 0.019 Uiso 1 1 calc R U . . .
C13 C 0.6633(6) 0.3751(6) 0.30053(8) 0.0217(12) Uani 1 1 d . . . . .
H13 H 0.7467 0.3256 0.3077 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5712(6) 0.2990(6) 0.28450(8) 0.0226(12) Uani 1 1 d . . . . .
H14 H 0.5895 0.1970 0.2806 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4518(6) 0.3739(6) 0.27418(8) 0.0239(13) Uani 1 1 d . . . . .
H15 H 0.3881 0.3230 0.2630 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4231(6) 0.5222(6) 0.27988(8) 0.0194(11) Uani 1 1 d . . . . .
H16 H 0.3407 0.5717 0.2724 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5612(6) 0.8482(6) 0.27908(7) 0.0156(11) Uani 1 1 d . . . . .
C22 C 0.7168(6) 0.8521(6) 0.27734(8) 0.0190(12) Uani 1 1 d . . . . .
H22 H 0.7756 0.8084 0.2900 0.023 Uiso 1 1 calc R U . . .
C23 C 0.7870(6) 0.9185(6) 0.25746(8) 0.0266(13) Uani 1 1 d . . . . .
H23 H 0.8931 0.9202 0.2566 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7041(7) 0.9822(6) 0.23888(8) 0.0299(14) Uani 1 1 d . . . . .
H24 H 0.7524 1.0292 0.2254 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5499(7) 0.9770(6) 0.24011(8) 0.0268(14) Uani 1 1 d . . . . .
H25 H 0.4917 1.0202 0.2273 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4791(6) 0.9085(6) 0.26008(8) 0.0195(12) Uani 1 1 d . . . . .
H26 H 0.3731 0.9036 0.2605 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3236(6) 0.8155(6) 0.30496(7) 0.0164(11) Uani 1 1 d . . . . .
C32 C 0.2943(6) 0.9690(6) 0.30600(8) 0.0221(12) Uani 1 1 d . . . . .
H32 H 0.3727 1.0385 0.3031 0.027 Uiso 1 1 calc R U . . .
C33 C 0.1519(7) 1.0204(7) 0.31125(9) 0.0304(14) Uani 1 1 d . . . . .
H33 H 0.1326 1.1248 0.3115 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0379(7) 0.9211(8) 0.31613(9) 0.0379(16) Uani 1 1 d . . . . .
H34 H -0.0597 0.9566 0.3198 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0670(6) 0.7699(7) 0.31564(9) 0.0313(14) Uani 1 1 d . . . . .
H35 H -0.0108 0.7008 0.3192 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2099(6) 0.7175(6) 0.30997(8) 0.0210(12) Uani 1 1 d . . . . .
H36 H 0.2285 0.6130 0.3096 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.226(6) . ?
C1 N1 1.332(6) . ?
C1 C10 1.567(6) . ?
N1 C2 1.452(5) . ?
N1 H1 0.8800 . ?
C2 C3 1.527(6) . ?
C2 C4 1.528(6) . ?
C2 H2 1.0000 . ?
C3 O2 1.196(5) . ?
C3 O3 1.326(5) . ?
O3 H3 0.8831 . ?
C4 C5 1.526(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 S1 1.795(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
S1 C6 1.778(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C21 1.535(6) . ?
C10 C11 1.535(7) . ?
C10 C31 1.556(7) . ?
C11 C16 1.380(6) . ?
C11 C12 1.392(7) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.377(6) . ?
C21 C22 1.395(7) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.370(7) . ?
C31 C32 1.398(7) . ?
C32 C33 1.383(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 123.6(4) . . ?
O1 C1 C10 121.6(4) . . ?
N1 C1 C10 114.5(4) . . ?
C1 N1 C2 124.8(4) . . ?
C1 N1 H1 117.6 . . ?
C2 N1 H1 117.6 . . ?
N1 C2 C3 109.1(4) . . ?
N1 C2 C4 111.2(4) . . ?
C3 C2 C4 112.2(4) . . ?
N1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C4 C2 H2 108.1 . . ?
O2 C3 O3 124.0(5) . . ?
O2 C3 C2 124.7(4) . . ?
O3 C3 C2 111.3(4) . . ?
C3 O3 H3 110.6 . . ?
C5 C4 C2 112.4(4) . . ?
C5 C4 H4A 109.1 . . ?
C2 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 S1 113.1(3) . . ?
C4 C5 H5A 109.0 . . ?
S1 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
S1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 S1 C5 102.5(3) . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C10 C11 106.1(4) . . ?
C21 C10 C31 112.1(4) . . ?
C11 C10 C31 115.6(4) . . ?
C21 C10 C1 110.7(4) . . ?
C11 C10 C1 111.9(4) . . ?
C31 C10 C1 100.5(3) . . ?
C16 C11 C12 118.0(5) . . ?
C16 C11 C10 120.6(4) . . ?
C12 C11 C10 121.0(4) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.7(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 120.8(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C26 C21 C22 118.0(4) . . ?
C26 C21 C10 122.8(5) . . ?
C22 C21 C10 119.0(4) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C36 C31 C32 118.7(5) . . ?
C36 C31 C10 123.5(5) . . ?
C32 C31 C10 117.4(5) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.6(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?

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
O1 C1 N1 C2 -3.4(8) . . . . ?
C10 C1 N1 C2 -177.7(4) . . . . ?
C1 N1 C2 C3 -107.7(5) . . . . ?
C1 N1 C2 C4 128.1(5) . . . . ?
N1 C2 C3 O2 19.5(7) . . . . ?
C4 C2 C3 O2 143.1(5) . . . . ?
N1 C2 C3 O3 -163.0(4) . . . . ?
C4 C2 C3 O3 -39.4(6) . . . . ?
N1 C2 C4 C5 -64.9(5) . . . . ?
C3 C2 C4 C5 172.7(4) . . . . ?
C2 C4 C5 S1 -176.6(3) . . . . ?
C4 C5 S1 C6 -79.0(4) . . . . ?
O1 C1 C10 C21 16.6(6) . . . . ?
N1 C1 C10 C21 -169.0(4) . . . . ?
O1 C1 C10 C11 134.7(5) . . . . ?
N1 C1 C10 C11 -50.9(6) . . . . ?
O1 C1 C10 C31 -102.0(5) . . . . ?
N1 C1 C10 C31 72.4(5) . . . . ?
C21 C10 C11 C16 -79.1(5) . . . . ?
C31 C10 C11 C16 45.9(5) . . . . ?
C1 C10 C11 C16 160.1(4) . . . . ?
C21 C10 C11 C12 94.2(5) . . . . ?
C31 C10 C11 C12 -140.9(4) . . . . ?
C1 C10 C11 C12 -26.7(6) . . . . ?
C16 C11 C12 C13 -1.5(6) . . . . ?
C10 C11 C12 C13 -174.9(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C12 C11 C16 C15 1.5(7) . . . . ?
C10 C11 C16 C15 175.0(4) . . . . ?
C14 C15 C16 C11 -0.5(7) . . . . ?
C11 C10 C21 C26 103.1(5) . . . . ?
C31 C10 C21 C26 -23.9(6) . . . . ?
C1 C10 C21 C26 -135.3(5) . . . . ?
C11 C10 C21 C22 -71.9(5) . . . . ?
C31 C10 C21 C22 161.1(4) . . . . ?
C1 C10 C21 C22 49.7(6) . . . . ?
C26 C21 C22 C23 1.9(8) . . . . ?
C10 C21 C22 C23 177.1(4) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C23 C24 C25 -1.0(8) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C22 C21 C26 C25 -2.5(7) . . . . ?
C10 C21 C26 C25 -177.6(4) . . . . ?
C24 C25 C26 C21 1.5(8) . . . . ?
C21 C10 C31 C36 136.8(4) . . . . ?
C11 C10 C31 C36 15.0(6) . . . . ?
C1 C10 C31 C36 -105.6(5) . . . . ?
C21 C10 C31 C32 -49.9(5) . . . . ?
C11 C10 C31 C32 -171.7(4) . . . . ?
C1 C10 C31 C32 67.7(5) . . . . ?
C36 C31 C32 C33 -2.0(7) . . . . ?
C10 C31 C32 C33 -175.6(4) . . . . ?
C31 C32 C33 C34 1.6(7) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C32 C31 C36 C35 0.9(7) . . . . ?
C10 C31 C36 C35 174.1(4) . . . . ?
C34 C35 C36 C31 0.4(7) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_13b
_database_code_depnum_ccdc_archive 'CCDC 1901226'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'N-(triphenylacetyl)-L-proline methylester'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 N O3'
_chemical_formula_sum            'C26 H25 N O3'
_chemical_formula_weight         399.47

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.1720(2)
_cell_length_b                   32.8820(5)
_cell_length_c                   13.5380(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.126(2)
_cell_angle_gamma                90
_cell_volume                     4082.97(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14930
_cell_measurement_theta_min      3.2500
_cell_measurement_theta_max      76.4270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            21842
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.688
_diffrn_reflns_theta_max         76.609
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11829
_reflns_number_gt                11807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+0.8566P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11829
_refine_ls_number_parameters     1087
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
N1A N 0.2904(3) 0.36447(8) 0.65587(19) 0.0216(5) Uani 1 1 d . . . . .
O1A O 0.4205(3) 0.36789(8) 0.51687(18) 0.0290(5) Uani 1 1 d . . . . .
O3A O 0.5454(3) 0.37207(8) 0.7524(2) 0.0330(6) Uani 1 1 d . . . . .
O2A O 0.5820(3) 0.43416(9) 0.6891(2) 0.0404(7) Uani 1 1 d . . . . .
C1A C 0.3353(4) 0.34870(10) 0.5688(2) 0.0213(6) Uani 1 1 d . . . . .
C2A C 0.3413(4) 0.40511(10) 0.6824(2) 0.0239(6) Uani 1 1 d . . . . .
H2A H 0.3197 0.4245 0.6273 0.029 Uiso 1 1 calc R U . . .
C3A C 0.2506(4) 0.41667(11) 0.7742(3) 0.0298(7) Uani 1 1 d . . . . .
H3A1 H 0.3103 0.4150 0.8351 0.036 Uiso 1 1 calc R U . . .
H3A2 H 0.2111 0.4446 0.7681 0.036 Uiso 1 1 calc R U . . .
C4A C 0.1272(4) 0.38520(11) 0.7758(2) 0.0264(7) Uani 1 1 d . . . . .
H4A1 H 0.0919 0.3805 0.8439 0.032 Uiso 1 1 calc R U . . .
H4A2 H 0.0444 0.3940 0.7338 0.032 Uiso 1 1 calc R U . . .
C5A C 0.1996(4) 0.34740(10) 0.7343(2) 0.0240(6) Uani 1 1 d . . . . .
H5A1 H 0.2594 0.3335 0.7850 0.029 Uiso 1 1 calc R U . . .
H5A2 H 0.1267 0.3281 0.7075 0.029 Uiso 1 1 calc R U . . .
C6A C 0.5032(4) 0.40595(10) 0.7060(2) 0.0257(7) Uani 1 1 d . . . . .
C7A C 0.6969(5) 0.37008(15) 0.7820(3) 0.0423(9) Uani 1 1 d . . . . .
H7A1 H 0.7235 0.3951 0.8168 0.051 Uiso 1 1 calc R U . . .
H7A2 H 0.7583 0.3670 0.7233 0.051 Uiso 1 1 calc R U . . .
H7A3 H 0.7115 0.3467 0.8259 0.051 Uiso 1 1 calc R U . . .
C10A C 0.2811(4) 0.30519(10) 0.5391(2) 0.0209(6) Uani 1 1 d . . . . .
C11A C 0.1155(4) 0.30384(11) 0.5215(2) 0.0236(7) Uani 1 1 d . . . . .
C12A C 0.0230(4) 0.33741(11) 0.5352(2) 0.0246(7) Uani 1 1 d . . . . .
H12A H 0.0638 0.3626 0.5556 0.029 Uiso 1 1 calc R U . . .
C13A C -0.1267(4) 0.33476(13) 0.5195(3) 0.0309(7) Uani 1 1 d . . . . .
H13A H -0.1866 0.3579 0.5303 0.037 Uiso 1 1 calc R U . . .
C14A C -0.1887(4) 0.29861(13) 0.4882(3) 0.0314(8) Uani 1 1 d . . . . .
H14A H -0.2910 0.2965 0.4787 0.038 Uiso 1 1 calc R U . . .
C15A C -0.0986(4) 0.26537(13) 0.4711(3) 0.0320(8) Uani 1 1 d . . . . .
H15A H -0.1400 0.2405 0.4486 0.038 Uiso 1 1 calc R U . . .
C16A C 0.0513(4) 0.26789(12) 0.4862(3) 0.0286(7) Uani 1 1 d . . . . .
H16A H 0.1110 0.2450 0.4724 0.034 Uiso 1 1 calc R U . . .
C21A C 0.3320(4) 0.27735(10) 0.6243(2) 0.0219(6) Uani 1 1 d . . . . .
C22A C 0.4722(4) 0.28366(11) 0.6623(2) 0.0258(6) Uani 1 1 d . . . . .
H22A H 0.5341 0.3033 0.6324 0.031 Uiso 1 1 calc R U . . .
C23A C 0.5220(4) 0.26165(12) 0.7433(3) 0.0304(7) Uani 1 1 d . . . . .
H23A H 0.6166 0.2668 0.7691 0.036 Uiso 1 1 calc R U . . .
C24A C 0.4351(4) 0.23234(11) 0.7864(3) 0.0293(7) Uani 1 1 d . . . . .
H24A H 0.4688 0.2176 0.8422 0.035 Uiso 1 1 calc R U . . .
C25A C 0.2991(4) 0.22478(11) 0.7475(3) 0.0296(7) Uani 1 1 d . . . . .
H25A H 0.2402 0.2040 0.7755 0.035 Uiso 1 1 calc R U . . .
C26A C 0.2466(4) 0.24722(10) 0.6675(2) 0.0256(7) Uani 1 1 d . . . . .
H26A H 0.1517 0.2419 0.6422 0.031 Uiso 1 1 calc R U . . .
C31A C 0.3537(4) 0.29318(11) 0.4412(2) 0.0239(6) Uani 1 1 d . . . . .
C32A C 0.3352(4) 0.31780(11) 0.3578(2) 0.0262(7) Uani 1 1 d . . . . .
H32A H 0.2773 0.3417 0.3623 0.031 Uiso 1 1 calc R U . . .
C33A C 0.4003(4) 0.30773(12) 0.2683(3) 0.0316(8) Uani 1 1 d . . . . .
H33A H 0.3884 0.3250 0.2127 0.038 Uiso 1 1 calc R U . . .
C34A C 0.4822(4) 0.27273(13) 0.2602(3) 0.0344(8) Uani 1 1 d . . . . .
H34A H 0.5277 0.2660 0.1994 0.041 Uiso 1 1 calc R U . . .
C35A C 0.4977(4) 0.24752(13) 0.3414(3) 0.0342(8) Uani 1 1 d . . . . .
H35A H 0.5521 0.2231 0.3357 0.041 Uiso 1 1 calc R U . . .
C36A C 0.4340(4) 0.25773(11) 0.4311(3) 0.0276(7) Uani 1 1 d . . . . .
H36A H 0.4457 0.2402 0.4862 0.033 Uiso 1 1 calc R U . . .
N1B N 0.3626(3) 0.53753(9) 0.1072(2) 0.0233(5) Uani 1 1 d . . . . .
O1B O 0.2683(3) 0.55057(9) 0.25581(18) 0.0288(5) Uani 1 1 d . . . . .
O3B O 0.3656(3) 0.46271(8) 0.1973(2) 0.0346(6) Uani 1 1 d . . . . .
O2B O 0.1254(3) 0.45524(10) 0.1763(3) 0.0446(7) Uani 1 1 d . . . . .
C1B C 0.3650(3) 0.55723(10) 0.1949(2) 0.0214(6) Uani 1 1 d . . . . .
C2B C 0.2433(4) 0.50939(10) 0.0893(2) 0.0255(7) Uani 1 1 d . . . . .
H2B H 0.1490 0.5246 0.0919 0.031 Uiso 1 1 calc R U . . .
C3B C 0.2687(5) 0.49434(12) -0.0166(3) 0.0323(8) Uani 1 1 d . . . . .
H3B1 H 0.2387 0.4656 -0.0243 0.039 Uiso 1 1 calc R U . . .
H3B2 H 0.2152 0.5112 -0.0651 0.039 Uiso 1 1 calc R U . . .
C4B C 0.4342(4) 0.49923(12) -0.0279(3) 0.0303(7) Uani 1 1 d . . . . .
H4B1 H 0.4872 0.4767 0.0048 0.036 Uiso 1 1 calc R U . . .
H4B2 H 0.4625 0.5003 -0.0984 0.036 Uiso 1 1 calc R U . . .
C5B C 0.4637(4) 0.53962(11) 0.0235(2) 0.0270(7) Uani 1 1 d . . . . .
H5B1 H 0.5662 0.5416 0.0461 0.032 Uiso 1 1 calc R U . . .
H5B2 H 0.4411 0.5629 -0.0201 0.032 Uiso 1 1 calc R U . . .
C6B C 0.2362(4) 0.47347(10) 0.1604(3) 0.0269(7) Uani 1 1 d . . . . .
C7B C 0.3687(5) 0.42678(13) 0.2579(3) 0.0403(9) Uani 1 1 d . . . . .
H7B1 H 0.2692 0.4197 0.2775 0.048 Uiso 1 1 calc R U . . .
H7B2 H 0.4278 0.4319 0.3170 0.048 Uiso 1 1 calc R U . . .
H7B3 H 0.4114 0.4042 0.2204 0.048 Uiso 1 1 calc R U . . .
C10B C 0.4900(3) 0.58854(10) 0.2181(2) 0.0221(6) Uani 1 1 d . . . . .
C11B C 0.6360(4) 0.56645(10) 0.2360(2) 0.0212(6) Uani 1 1 d . . . . .
C12B C 0.6586(4) 0.52505(11) 0.2197(2) 0.0244(6) Uani 1 1 d . . . . .
H12B H 0.5797 0.5084 0.1988 0.029 Uiso 1 1 calc R U . . .
C13B C 0.7967(4) 0.50791(12) 0.2341(2) 0.0280(7) Uani 1 1 d . . . . .
H13B H 0.8105 0.4797 0.2224 0.034 Uiso 1 1 calc R U . . .
C14B C 0.9133(4) 0.53133(12) 0.2650(2) 0.0295(7) Uani 1 1 d . . . . .
H14B H 1.0072 0.5196 0.2732 0.035 Uiso 1 1 calc R U . . .
C15B C 0.8901(4) 0.57262(12) 0.2842(3) 0.0301(7) Uani 1 1 d . . . . .
H15B H 0.9690 0.5891 0.3061 0.036 Uiso 1 1 calc R U . . .
C16B C 0.7547(4) 0.58964(12) 0.2715(2) 0.0270(7) Uani 1 1 d . . . . .
H16B H 0.7406 0.6175 0.2870 0.032 Uiso 1 1 calc R U . . .
C21B C 0.4982(4) 0.61878(10) 0.1306(2) 0.0225(6) Uani 1 1 d . . . . .
C22B C 0.3689(4) 0.63638(11) 0.0961(3) 0.0263(7) Uani 1 1 d . . . . .
H22B H 0.2789 0.6292 0.1260 0.032 Uiso 1 1 calc R U . . .
C23B C 0.3702(4) 0.66415(11) 0.0192(3) 0.0275(7) Uani 1 1 d . . . . .
H23B H 0.2814 0.6759 -0.0030 0.033 Uiso 1 1 calc R U . . .
C24B C 0.5014(4) 0.67493(11) -0.0259(2) 0.0283(7) Uani 1 1 d . . . . .
H24B H 0.5030 0.6944 -0.0777 0.034 Uiso 1 1 calc R U . . .
C25B C 0.6284(4) 0.65694(11) 0.0060(3) 0.0298(7) Uani 1 1 d . . . . .
H25B H 0.7177 0.6634 -0.0257 0.036 Uiso 1 1 calc R U . . .
C26B C 0.6281(4) 0.62936(10) 0.0841(2) 0.0240(6) Uani 1 1 d . . . . .
H26B H 0.7172 0.6177 0.1058 0.029 Uiso 1 1 calc R U . . .
C31B C 0.4480(3) 0.61020(10) 0.3156(3) 0.0237(6) Uani 1 1 d . . . . .
C32B C 0.4446(4) 0.58737(11) 0.4028(2) 0.0249(6) Uani 1 1 d . . . . .
H32B H 0.4679 0.5592 0.4007 0.030 Uiso 1 1 calc R U . . .
C33B C 0.4080(4) 0.60516(12) 0.4922(3) 0.0283(7) Uani 1 1 d . . . . .
H33B H 0.4050 0.5891 0.5505 0.034 Uiso 1 1 calc R U . . .
C34B C 0.3756(4) 0.64654(12) 0.4968(3) 0.0310(7) Uani 1 1 d . . . . .
H34B H 0.3508 0.6588 0.5581 0.037 Uiso 1 1 calc R U . . .
C35B C 0.3797(4) 0.66944(11) 0.4119(3) 0.0309(7) Uani 1 1 d . . . . .
H35B H 0.3589 0.6977 0.4145 0.037 Uiso 1 1 calc R U . . .
C36B C 0.4145(4) 0.65118(11) 0.3217(3) 0.0280(7) Uani 1 1 d . . . . .
H36B H 0.4152 0.6672 0.2634 0.034 Uiso 1 1 calc R U . . .
N1C N 0.8724(3) 0.33412(9) 0.1397(2) 0.0220(5) Uani 1 1 d . . . . .
O1C O 0.7744(3) 0.31950(8) -0.00728(18) 0.0272(5) Uani 1 1 d . . . . .
O3C O 0.8692(3) 0.40733(8) 0.0468(2) 0.0321(5) Uani 1 1 d . . . . .
O2C O 0.6338(3) 0.41802(10) 0.0793(3) 0.0465(8) Uani 1 1 d . . . . .
C1C C 0.8741(4) 0.31383(10) 0.0528(2) 0.0210(6) Uani 1 1 d . . . . .
C2C C 0.7497(4) 0.36205(11) 0.1573(2) 0.0250(7) Uani 1 1 d . . . . .
H2C H 0.6558 0.3467 0.1536 0.030 Uiso 1 1 calc R U . . .
C3C C 0.7768(4) 0.37609(12) 0.2654(2) 0.0300(7) Uani 1 1 d . . . . .
H3C1 H 0.7446 0.4045 0.2751 0.036 Uiso 1 1 calc R U . . .
H3C2 H 0.7247 0.3584 0.3127 0.036 Uiso 1 1 calc R U . . .
C4C C 0.9418(4) 0.37230(11) 0.2781(3) 0.0297(7) Uani 1 1 d . . . . .
H4C1 H 0.9936 0.3953 0.2467 0.036 Uiso 1 1 calc R U . . .
H4C2 H 0.9695 0.3708 0.3488 0.036 Uiso 1 1 calc R U . . .
C5C C 0.9730(4) 0.33239(11) 0.2251(2) 0.0256(6) Uani 1 1 d . . . . .
H5C1 H 1.0759 0.3309 0.2033 0.031 Uiso 1 1 calc R U . . .
H5C2 H 0.9514 0.3087 0.2679 0.031 Uiso 1 1 calc R U . . .
C6C C 0.7429(4) 0.39843(11) 0.0889(3) 0.0277(7) Uani 1 1 d . . . . .
C7C C 0.8722(5) 0.44378(12) -0.0127(3) 0.0397(9) Uani 1 1 d . . . . .
H7C1 H 0.7917 0.4431 -0.0604 0.048 Uiso 1 1 calc R U . . .
H7C2 H 0.9651 0.4453 -0.0482 0.048 Uiso 1 1 calc R U . . .
H7C3 H 0.8619 0.4677 0.0300 0.048 Uiso 1 1 calc R U . . .
C10C C 0.9992(4) 0.28276(9) 0.0337(2) 0.0209(6) Uani 1 1 d . . . . .
C11C C 1.1481(4) 0.30423(10) 0.0210(2) 0.0226(6) Uani 1 1 d . . . . .
C12C C 1.1655(4) 0.34602(11) 0.0300(2) 0.0248(6) Uani 1 1 d . . . . .
H12C H 1.0836 0.3626 0.0452 0.030 Uiso 1 1 calc R U . . .
C13C C 1.3025(4) 0.36408(11) 0.0169(3) 0.0275(7) Uani 1 1 d . . . . .
H13C H 1.3132 0.3927 0.0244 0.033 Uiso 1 1 calc R U . . .
C14C C 1.4220(4) 0.34053(13) -0.0069(3) 0.0305(7) Uani 1 1 d . . . . .
H14C H 1.5146 0.3529 -0.0163 0.037 Uiso 1 1 calc R U . . .
C15C C 1.4065(4) 0.29882(13) -0.0172(3) 0.0313(7) Uani 1 1 d . . . . .
H15C H 1.4888 0.2825 -0.0323 0.038 Uiso 1 1 calc R U . . .
C16C C 1.2698(4) 0.28082(12) -0.0054(3) 0.0285(7) Uani 1 1 d . . . . .
H16C H 1.2591 0.2524 -0.0153 0.034 Uiso 1 1 calc R U . . .
C21C C 0.9951(4) 0.25238(10) 0.1201(2) 0.0241(6) Uani 1 1 d . . . . .
C22C C 0.8594(4) 0.23545(11) 0.1434(3) 0.0282(7) Uani 1 1 d . . . . .
H22C H 0.7758 0.2426 0.1056 0.034 Uiso 1 1 calc R U . . .
C23C C 0.8465(5) 0.20819(11) 0.2217(3) 0.0350(8) Uani 1 1 d . . . . .
H23C H 0.7544 0.1966 0.2369 0.042 Uiso 1 1 calc R U . . .
C24C C 0.9683(5) 0.19797(11) 0.2774(3) 0.0371(9) Uani 1 1 d . . . . .
H24C H 0.9591 0.1796 0.3312 0.044 Uiso 1 1 calc R U . . .
C25C C 1.1027(5) 0.21439(11) 0.2551(3) 0.0357(8) Uani 1 1 d . . . . .
H25C H 1.1863 0.2072 0.2928 0.043 Uiso 1 1 calc R U . . .
C26C C 1.1150(4) 0.24159(11) 0.1770(3) 0.0290(7) Uani 1 1 d . . . . .
H26C H 1.2075 0.2530 0.1622 0.035 Uiso 1 1 calc R U . . .
C31C C 0.9680(4) 0.26006(10) -0.0649(2) 0.0232(6) Uani 1 1 d . . . . .
C32C C 0.9430(4) 0.28239(11) -0.1513(2) 0.0261(7) Uani 1 1 d . . . . .
H32C H 0.9470 0.3112 -0.1492 0.031 Uiso 1 1 calc R U . . .
C33C C 0.9123(4) 0.26294(13) -0.2404(3) 0.0311(7) Uani 1 1 d . . . . .
H33C H 0.8922 0.2785 -0.2980 0.037 Uiso 1 1 calc R U . . .
C34C C 0.9111(4) 0.22070(14) -0.2446(3) 0.0369(9) Uani 1 1 d . . . . .
H34C H 0.8883 0.2072 -0.3048 0.044 Uiso 1 1 calc R U . . .
C35C C 0.9430(4) 0.19848(12) -0.1613(3) 0.0358(8) Uani 1 1 d . . . . .
H35C H 0.9457 0.1696 -0.1647 0.043 Uiso 1 1 calc R U . . .
C36C C 0.9715(4) 0.21799(11) -0.0713(3) 0.0286(7) Uani 1 1 d . . . . .
H36C H 0.9934 0.2023 -0.0142 0.034 Uiso 1 1 calc R U . . .
N1D N 0.7927(3) 0.50577(8) 0.59325(19) 0.0205(5) Uani 1 1 d . . . . .
O1D O 0.9199(3) 0.50130(8) 0.73411(18) 0.0286(5) Uani 1 1 d . . . . .
O3D O 1.0489(3) 0.50011(8) 0.5000(2) 0.0315(5) Uani 1 1 d . . . . .
O2D O 1.0831(3) 0.43567(9) 0.5490(3) 0.0437(7) Uani 1 1 d . . . . .
C1D C 0.8347(4) 0.52092(9) 0.6818(2) 0.0214(6) Uani 1 1 d . . . . .
C2D C 0.8451(4) 0.46532(10) 0.5651(2) 0.0236(6) Uani 1 1 d . . . . .
H2D H 0.8260 0.4457 0.6199 0.028 Uiso 1 1 calc R U . . .
C3D C 0.7521(4) 0.45374(11) 0.4744(3) 0.0298(7) Uani 1 1 d . . . . .
H3D1 H 0.8108 0.4551 0.4132 0.036 Uiso 1 1 calc R U . . .
H3D2 H 0.7125 0.4259 0.4815 0.036 Uiso 1 1 calc R U . . .
C4D C 0.6282(4) 0.48527(11) 0.4719(3) 0.0256(6) Uani 1 1 d . . . . .
H4D1 H 0.5940 0.4902 0.4036 0.031 Uiso 1 1 calc R U . . .
H4D2 H 0.5447 0.4765 0.5129 0.031 Uiso 1 1 calc R U . . .
C5D C 0.7013(4) 0.52314(10) 0.5152(2) 0.0230(6) Uani 1 1 d . . . . .
H5D1 H 0.7608 0.5374 0.4650 0.028 Uiso 1 1 calc R U . . .
H5D2 H 0.6284 0.5423 0.5425 0.028 Uiso 1 1 calc R U . . .
C6D C 1.0059(4) 0.46490(11) 0.5397(2) 0.0256(7) Uani 1 1 d . . . . .
C7D C 1.1977(5) 0.50204(15) 0.4656(3) 0.0410(9) Uani 1 1 d . . . . .
H7D1 H 1.2112 0.5267 0.4259 0.049 Uiso 1 1 calc R U . . .
H7D2 H 1.2189 0.4780 0.4252 0.049 Uiso 1 1 calc R U . . .
H7D3 H 1.2641 0.5027 0.5225 0.049 Uiso 1 1 calc R U . . .
C10D C 0.7768(4) 0.56356(10) 0.7147(2) 0.0205(6) Uani 1 1 d . . . . .
C11D C 0.6100(4) 0.56360(10) 0.7315(2) 0.0206(6) Uani 1 1 d . . . . .
C12D C 0.5203(4) 0.53014(11) 0.7099(2) 0.0252(7) Uani 1 1 d . . . . .
H12D H 0.5622 0.5059 0.6845 0.030 Uiso 1 1 calc R U . . .
C13D C 0.3693(4) 0.53228(12) 0.7253(3) 0.0300(7) Uani 1 1 d . . . . .
H13D H 0.3101 0.5095 0.7093 0.036 Uiso 1 1 calc R U . . .
C14D C 0.3059(4) 0.56644(14) 0.7627(2) 0.0316(8) Uani 1 1 d . . . . .
H14D H 0.2032 0.5679 0.7711 0.038 Uiso 1 1 calc R U . . .
C15D C 0.3952(4) 0.59953(12) 0.7887(3) 0.0321(8) Uani 1 1 d . . . . .
H15D H 0.3529 0.6233 0.8165 0.038 Uiso 1 1 calc R U . . .
C16D C 0.5442(4) 0.59771(11) 0.7740(2) 0.0272(7) Uani 1 1 d . . . . .
H16D H 0.6031 0.6201 0.7932 0.033 Uiso 1 1 calc R U . . .
C21D C 0.8236(4) 0.59365(10) 0.6327(2) 0.0220(6) Uani 1 1 d . . . . .
C22D C 0.9623(4) 0.58940(11) 0.5922(2) 0.0262(6) Uani 1 1 d . . . . .
H22D H 1.0253 0.5687 0.6161 0.031 Uiso 1 1 calc R U . . .
C23D C 1.0097(4) 0.61512(12) 0.5173(3) 0.0287(7) Uani 1 1 d . . . . .
H23D H 1.1043 0.6118 0.4899 0.034 Uiso 1 1 calc R U . . .
C24D C 0.9187(4) 0.64572(11) 0.4825(3) 0.0304(7) Uani 1 1 d . . . . .
H24D H 0.9514 0.6634 0.4318 0.036 Uiso 1 1 calc R U . . .
C25D C 0.7812(4) 0.65044(11) 0.5214(3) 0.0301(7) Uani 1 1 d . . . . .
H25D H 0.7186 0.6712 0.4972 0.036 Uiso 1 1 calc R U . . .
C26D C 0.7345(4) 0.62467(10) 0.5964(3) 0.0258(6) Uani 1 1 d . . . . .
H26D H 0.6399 0.6283 0.6235 0.031 Uiso 1 1 calc R U . . .
C31D C 0.8495(3) 0.57392(10) 0.8138(2) 0.0209(6) Uani 1 1 d . . . . .
C32D C 0.8199(4) 0.54932(11) 0.8970(2) 0.0245(6) Uani 1 1 d . . . . .
H32D H 0.7552 0.5269 0.8909 0.029 Uiso 1 1 calc R U . . .
C33D C 0.8842(4) 0.55759(11) 0.9873(3) 0.0275(7) Uani 1 1 d . . . . .
H33D H 0.8629 0.5408 1.0425 0.033 Uiso 1 1 calc R U . . .
C34D C 0.9797(4) 0.59011(12) 0.9984(3) 0.0286(7) Uani 1 1 d . . . . .
H34D H 1.0247 0.5954 1.0603 0.034 Uiso 1 1 calc R U . . .
C35D C 1.0079(4) 0.61463(11) 0.9174(3) 0.0288(7) Uani 1 1 d . . . . .
H35D H 1.0718 0.6372 0.9240 0.035 Uiso 1 1 calc R U . . .
C36D C 0.9436(4) 0.60638(10) 0.8266(3) 0.0256(6) Uani 1 1 d . . . . .
H36D H 0.9647 0.6235 0.7719 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C1A 1.353(4) . ?
N1A C2A 1.460(4) . ?
N1A C5A 1.463(4) . ?
O1A C1A 1.227(4) . ?
O3A C6A 1.336(4) . ?
O3A C7A 1.447(5) . ?
O2A C6A 1.198(5) . ?
C1A C10A 1.567(4) . ?
C2A C6A 1.518(5) . ?
C2A C3A 1.545(4) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.533(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.517(5) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C10A C31A 1.536(4) . ?
C10A C11A 1.537(5) . ?
C10A C21A 1.544(4) . ?
C11A C16A 1.404(5) . ?
C11A C12A 1.404(5) . ?
C12A C13A 1.392(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.384(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.390(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(5) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.392(5) . ?
C21A C22A 1.399(5) . ?
C22A C23A 1.389(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.381(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.375(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.386(5) . ?
C31A C32A 1.400(5) . ?
C32A C33A 1.392(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.379(6) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.383(6) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.390(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N1B C1B 1.353(4) . ?
N1B C2B 1.453(4) . ?
N1B C5B 1.467(4) . ?
O1B C1B 1.231(4) . ?
O3B C6B 1.334(5) . ?
O3B C7B 1.438(5) . ?
O2B C6B 1.200(5) . ?
C1B C10B 1.573(4) . ?
C2B C6B 1.525(5) . ?
C2B C3B 1.535(5) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.534(6) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.523(5) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C10B C11B 1.542(4) . ?
C10B C21B 1.548(4) . ?
C10B C31B 1.550(5) . ?
C11B C12B 1.394(5) . ?
C11B C16B 1.413(5) . ?
C12B C13B 1.400(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.382(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.399(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.372(5) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.392(4) . ?
C21B C22B 1.399(5) . ?
C22B C23B 1.385(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.396(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.375(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(5) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.385(5) . ?
C31B C32B 1.398(5) . ?
C32B C33B 1.387(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.394(6) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.375(6) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.398(5) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N1C C1C 1.353(4) . ?
N1C C2C 1.472(4) . ?
N1C C5C 1.479(5) . ?
O1C C1C 1.237(4) . ?
O3C C6C 1.325(5) . ?
O3C C7C 1.445(4) . ?
O2C C6C 1.197(5) . ?
C1C C10C 1.558(4) . ?
C2C C6C 1.515(5) . ?
C2C C3C 1.553(5) . ?
C2C H2C 1.0000 . ?
C3C C4C 1.527(6) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C5C 1.523(5) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C10C C21C 1.539(4) . ?
C10C C11C 1.547(5) . ?
C10C C31C 1.556(4) . ?
C11C C12C 1.389(5) . ?
C11C C16C 1.403(5) . ?
C12C C13C 1.402(5) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.381(6) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.386(6) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.396(5) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C26C 1.387(5) . ?
C21C C22C 1.399(5) . ?
C22C C23C 1.394(5) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.388(7) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.380(7) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.389(5) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C31C C36C 1.387(5) . ?
C31C C32C 1.399(5) . ?
C32C C33C 1.393(5) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.390(6) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.375(7) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.401(5) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
N1D C1D 1.353(4) . ?
N1D C5D 1.463(4) . ?
N1D C2D 1.465(4) . ?
O1D C1D 1.235(4) . ?
O3D C6D 1.336(4) . ?
O3D C7D 1.445(5) . ?
O2D C6D 1.200(5) . ?
C1D C10D 1.565(4) . ?
C2D C6D 1.515(5) . ?
C2D C3D 1.541(5) . ?
C2D H2D 1.0000 . ?
C3D C4D 1.539(5) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.530(5) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C10D C31D 1.535(4) . ?
C10D C11D 1.547(5) . ?
C10D C21D 1.549(4) . ?
C11D C16D 1.398(5) . ?
C11D C12D 1.405(5) . ?
C12D C13D 1.403(5) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.363(6) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.406(6) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.383(6) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C21D C22D 1.393(5) . ?
C21D C26D 1.396(5) . ?
C22D C23D 1.392(5) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.389(6) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.377(6) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.391(5) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C31D C36D 1.383(5) . ?
C31D C32D 1.414(5) . ?
C32D C33D 1.383(5) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.390(5) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.386(5) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.389(5) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1A C2A 117.8(3) . . ?
C1A N1A C5A 131.3(3) . . ?
C2A N1A C5A 110.8(3) . . ?
C6A O3A C7A 116.4(3) . . ?
O1A C1A N1A 119.9(3) . . ?
O1A C1A C10A 121.6(3) . . ?
N1A C1A C10A 118.5(3) . . ?
N1A C2A C6A 112.4(3) . . ?
N1A C2A C3A 104.5(3) . . ?
C6A C2A C3A 110.7(3) . . ?
N1A C2A H2A 109.7 . . ?
C6A C2A H2A 109.7 . . ?
C3A C2A H2A 109.7 . . ?
C4A C3A C2A 104.1(3) . . ?
C4A C3A H3A1 110.9 . . ?
C2A C3A H3A1 110.9 . . ?
C4A C3A H3A2 110.9 . . ?
C2A C3A H3A2 110.9 . . ?
H3A1 C3A H3A2 109.0 . . ?
C5A C4A C3A 103.0(3) . . ?
C5A C4A H4A1 111.2 . . ?
C3A C4A H4A1 111.2 . . ?
C5A C4A H4A2 111.2 . . ?
C3A C4A H4A2 111.2 . . ?
H4A1 C4A H4A2 109.1 . . ?
N1A C5A C4A 101.8(3) . . ?
N1A C5A H5A1 111.4 . . ?
C4A C5A H5A1 111.4 . . ?
N1A C5A H5A2 111.4 . . ?
C4A C5A H5A2 111.4 . . ?
H5A1 C5A H5A2 109.3 . . ?
O2A C6A O3A 124.1(4) . . ?
O2A C6A C2A 124.3(3) . . ?
O3A C6A C2A 111.5(3) . . ?
O3A C7A H7A1 109.5 . . ?
O3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C31A C10A C11A 106.8(3) . . ?
C31A C10A C21A 111.2(3) . . ?
C11A C10A C21A 113.3(3) . . ?
C31A C10A C1A 108.6(3) . . ?
C11A C10A C1A 112.3(3) . . ?
C21A C10A C1A 104.7(3) . . ?
C16A C11A C12A 117.0(3) . . ?
C16A C11A C10A 119.4(3) . . ?
C12A C11A C10A 123.6(3) . . ?
C13A C12A C11A 121.8(4) . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C14A C13A C12A 120.3(4) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 118.9(3) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
C14A C15A C16A 121.0(4) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C11A 120.9(4) . . ?
C15A C16A H16A 119.5 . . ?
C11A C16A H16A 119.5 . . ?
C26A C21A C22A 117.9(3) . . ?
C26A C21A C10A 124.5(3) . . ?
C22A C21A C10A 117.6(3) . . ?
C23A C22A C21A 120.9(3) . . ?
C23A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
C24A C23A C22A 120.5(3) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C25A C24A C23A 119.2(3) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 120.8(3) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 120.5(3) . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C36A C31A C32A 118.0(3) . . ?
C36A C31A C10A 122.2(3) . . ?
C32A C31A C10A 119.7(3) . . ?
C33A C32A C31A 120.9(3) . . ?
C33A C32A H32A 119.6 . . ?
C31A C32A H32A 119.6 . . ?
C34A C33A C32A 120.2(4) . . ?
C34A C33A H33A 119.9 . . ?
C32A C33A H33A 119.9 . . ?
C33A C34A C35A 119.4(3) . . ?
C33A C34A H34A 120.3 . . ?
C35A C34A H34A 120.3 . . ?
C34A C35A C36A 120.5(4) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A C35A 121.0(3) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
C1B N1B C2B 117.5(3) . . ?
C1B N1B C5B 130.3(3) . . ?
C2B N1B C5B 112.2(3) . . ?
C6B O3B C7B 116.6(3) . . ?
O1B C1B N1B 119.5(3) . . ?
O1B C1B C10B 120.6(3) . . ?
N1B C1B C10B 119.9(3) . . ?
N1B C2B C6B 114.9(3) . . ?
N1B C2B C3B 104.2(3) . . ?
C6B C2B C3B 110.3(3) . . ?
N1B C2B H2B 109.1 . . ?
C6B C2B H2B 109.1 . . ?
C3B C2B H2B 109.1 . . ?
C4B C3B C2B 102.2(3) . . ?
C4B C3B H3B1 111.3 . . ?
C2B C3B H3B1 111.3 . . ?
C4B C3B H3B2 111.3 . . ?
C2B C3B H3B2 111.3 . . ?
H3B1 C3B H3B2 109.2 . . ?
C5B C4B C3B 102.7(3) . . ?
C5B C4B H4B1 111.2 . . ?
C3B C4B H4B1 111.2 . . ?
C5B C4B H4B2 111.2 . . ?
C3B C4B H4B2 111.2 . . ?
H4B1 C4B H4B2 109.1 . . ?
N1B C5B C4B 101.5(3) . . ?
N1B C5B H5B1 111.5 . . ?
C4B C5B H5B1 111.5 . . ?
N1B C5B H5B2 111.5 . . ?
C4B C5B H5B2 111.5 . . ?
H5B1 C5B H5B2 109.3 . . ?
O2B C6B O3B 123.6(3) . . ?
O2B C6B C2B 122.5(4) . . ?
O3B C6B C2B 113.7(3) . . ?
O3B C7B H7B1 109.5 . . ?
O3B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O3B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C11B C10B C21B 112.3(3) . . ?
C11B C10B C31B 107.5(3) . . ?
C21B C10B C31B 111.7(3) . . ?
C11B C10B C1B 110.8(3) . . ?
C21B C10B C1B 107.7(3) . . ?
C31B C10B C1B 106.7(2) . . ?
C12B C11B C16B 117.8(3) . . ?
C12B C11B C10B 124.3(3) . . ?
C16B C11B C10B 117.9(3) . . ?
C11B C12B C13B 120.4(3) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C14B C13B C12B 121.1(3) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C13B C14B C15B 118.6(3) . . ?
C13B C14B H14B 120.7 . . ?
C15B C14B H14B 120.7 . . ?
C16B C15B C14B 120.7(4) . . ?
C16B C15B H15B 119.6 . . ?
C14B C15B H15B 119.6 . . ?
C15B C16B C11B 121.3(4) . . ?
C15B C16B H16B 119.4 . . ?
C11B C16B H16B 119.4 . . ?
C26B C21B C22B 118.1(3) . . ?
C26B C21B C10B 123.3(3) . . ?
C22B C21B C10B 118.6(3) . . ?
C23B C22B C21B 121.0(3) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 120.3(4) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B H23B 119.8 . . ?
C25B C24B C23B 118.9(3) . . ?
C25B C24B H24B 120.5 . . ?
C23B C24B H24B 120.5 . . ?
C24B C25B C26B 121.0(3) . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C21B C26B C25B 120.6(3) . . ?
C21B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C36B C31B C32B 117.8(3) . . ?
C36B C31B C10B 123.6(3) . . ?
C32B C31B C10B 118.6(3) . . ?
C33B C32B C31B 121.1(3) . . ?
C33B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C32B C33B C34B 120.2(3) . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B H33B 119.9 . . ?
C35B C34B C33B 119.4(3) . . ?
C35B C34B H34B 120.3 . . ?
C33B C34B H34B 120.3 . . ?
C34B C35B C36B 120.1(3) . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B H35B 119.9 . . ?
C31B C36B C35B 121.4(3) . . ?
C31B C36B H36B 119.3 . . ?
C35B C36B H36B 119.3 . . ?
C1C N1C C2C 117.3(3) . . ?
C1C N1C C5C 130.7(3) . . ?
C2C N1C C5C 111.9(3) . . ?
C6C O3C C7C 116.2(3) . . ?
O1C C1C N1C 119.2(3) . . ?
O1C C1C C10C 122.3(3) . . ?
N1C C1C C10C 118.5(3) . . ?
N1C C2C C6C 115.1(3) . . ?
N1C C2C C3C 102.6(3) . . ?
C6C C2C C3C 110.4(3) . . ?
N1C C2C H2C 109.5 . . ?
C6C C2C H2C 109.5 . . ?
C3C C2C H2C 109.5 . . ?
C4C C3C C2C 103.8(3) . . ?
C4C C3C H3C1 111.0 . . ?
C2C C3C H3C1 111.0 . . ?
C4C C3C H3C2 111.0 . . ?
C2C C3C H3C2 111.0 . . ?
H3C1 C3C H3C2 109.0 . . ?
C5C C4C C3C 101.8(3) . . ?
C5C C4C H4C1 111.4 . . ?
C3C C4C H4C1 111.4 . . ?
C5C C4C H4C2 111.4 . . ?
C3C C4C H4C2 111.4 . . ?
H4C1 C4C H4C2 109.3 . . ?
N1C C5C C4C 102.6(3) . . ?
N1C C5C H5C1 111.3 . . ?
C4C C5C H5C1 111.3 . . ?
N1C C5C H5C2 111.3 . . ?
C4C C5C H5C2 111.3 . . ?
H5C1 C5C H5C2 109.2 . . ?
O2C C6C O3C 124.5(4) . . ?
O2C C6C C2C 121.6(3) . . ?
O3C C6C C2C 113.7(3) . . ?
O3C C7C H7C1 109.5 . . ?
O3C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
O3C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C21C C10C C11C 113.8(3) . . ?
C21C C10C C31C 109.7(3) . . ?
C11C C10C C31C 106.5(2) . . ?
C21C C10C C1C 106.3(2) . . ?
C11C C10C C1C 111.7(3) . . ?
C31C C10C C1C 108.8(3) . . ?
C12C C11C C16C 118.3(3) . . ?
C12C C11C C10C 122.9(3) . . ?
C16C C11C C10C 118.7(3) . . ?
C11C C12C C13C 120.7(3) . . ?
C11C C12C H12C 119.6 . . ?
C13C C12C H12C 119.6 . . ?
C14C C13C C12C 120.3(3) . . ?
C14C C13C H13C 119.8 . . ?
C12C C13C H13C 119.8 . . ?
C13C C14C C15C 119.8(3) . . ?
C13C C14C H14C 120.1 . . ?
C15C C14C H14C 120.1 . . ?
C14C C15C C16C 120.0(3) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C C11C 120.8(3) . . ?
C15C C16C H16C 119.6 . . ?
C11C C16C H16C 119.6 . . ?
C26C C21C C22C 118.6(3) . . ?
C26C C21C C10C 124.5(3) . . ?
C22C C21C C10C 116.9(3) . . ?
C23C C22C C21C 120.3(4) . . ?
C23C C22C H22C 119.9 . . ?
C21C C22C H22C 119.9 . . ?
C24C C23C C22C 120.0(4) . . ?
C24C C23C H23C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C25C C24C C23C 120.3(3) . . ?
C25C C24C H24C 119.9 . . ?
C23C C24C H24C 119.9 . . ?
C24C C25C C26C 119.5(4) . . ?
C24C C25C H25C 120.3 . . ?
C26C C25C H25C 120.3 . . ?
C21C C26C C25C 121.4(4) . . ?
C21C C26C H26C 119.3 . . ?
C25C C26C H26C 119.3 . . ?
C36C C31C C32C 118.4(3) . . ?
C36C C31C C10C 121.8(3) . . ?
C32C C31C C10C 119.7(3) . . ?
C33C C32C C31C 121.0(3) . . ?
C33C C32C H32C 119.5 . . ?
C31C C32C H32C 119.5 . . ?
C34C C33C C32C 119.7(4) . . ?
C34C C33C H33C 120.1 . . ?
C32C C33C H33C 120.1 . . ?
C35C C34C C33C 119.7(3) . . ?
C35C C34C H34C 120.2 . . ?
C33C C34C H34C 120.2 . . ?
C34C C35C C36C 120.6(4) . . ?
C34C C35C H35C 119.7 . . ?
C36C C35C H35C 119.7 . . ?
C31C C36C C35C 120.4(4) . . ?
C31C C36C H36C 119.8 . . ?
C35C C36C H36C 119.8 . . ?
C1D N1D C5D 131.1(3) . . ?
C1D N1D C2D 118.2(3) . . ?
C5D N1D C2D 110.7(3) . . ?
C6D O3D C7D 116.6(3) . . ?
O1D C1D N1D 119.6(3) . . ?
O1D C1D C10D 121.3(3) . . ?
N1D C1D C10D 119.1(3) . . ?
N1D C2D C6D 112.8(3) . . ?
N1D C2D C3D 104.5(3) . . ?
C6D C2D C3D 110.8(3) . . ?
N1D C2D H2D 109.5 . . ?
C6D C2D H2D 109.5 . . ?
C3D C2D H2D 109.5 . . ?
C4D C3D C2D 105.0(3) . . ?
C4D C3D H3D1 110.8 . . ?
C2D C3D H3D1 110.8 . . ?
C4D C3D H3D2 110.8 . . ?
C2D C3D H3D2 110.8 . . ?
H3D1 C3D H3D2 108.8 . . ?
C5D C4D C3D 102.5(3) . . ?
C5D C4D H4D1 111.3 . . ?
C3D C4D H4D1 111.3 . . ?
C5D C4D H4D2 111.3 . . ?
C3D C4D H4D2 111.3 . . ?
H4D1 C4D H4D2 109.2 . . ?
N1D C5D C4D 102.0(3) . . ?
N1D C5D H5D1 111.4 . . ?
C4D C5D H5D1 111.4 . . ?
N1D C5D H5D2 111.4 . . ?
C4D C5D H5D2 111.4 . . ?
H5D1 C5D H5D2 109.2 . . ?
O2D C6D O3D 124.2(3) . . ?
O2D C6D C2D 123.9(3) . . ?
O3D C6D C2D 111.8(3) . . ?
O3D C7D H7D1 109.5 . . ?
O3D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
O3D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C31D C10D C11D 107.4(2) . . ?
C31D C10D C21D 111.4(3) . . ?
C11D C10D C21D 112.4(3) . . ?
C31D C10D C1D 107.5(3) . . ?
C11D C10D C1D 112.3(3) . . ?
C21D C10D C1D 105.9(2) . . ?
C16D C11D C12D 117.4(3) . . ?
C16D C11D C10D 119.3(3) . . ?
C12D C11D C10D 123.2(3) . . ?
C13D C12D C11D 120.5(3) . . ?
C13D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C14D C13D C12D 121.3(4) . . ?
C14D C13D H13D 119.4 . . ?
C12D C13D H13D 119.4 . . ?
C13D C14D C15D 118.8(3) . . ?
C13D C14D H14D 120.6 . . ?
C15D C14D H14D 120.6 . . ?
C16D C15D C14D 120.4(3) . . ?
C16D C15D H15D 119.8 . . ?
C14D C15D H15D 119.8 . . ?
C15D C16D C11D 121.5(4) . . ?
C15D C16D H16D 119.3 . . ?
C11D C16D H16D 119.3 . . ?
C22D C21D C26D 118.0(3) . . ?
C22D C21D C10D 118.2(3) . . ?
C26D C21D C10D 123.8(3) . . ?
C23D C22D C21D 120.9(3) . . ?
C23D C22D H22D 119.6 . . ?
C21D C22D H22D 119.6 . . ?
C24D C23D C22D 119.9(3) . . ?
C24D C23D H23D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C25D C24D C23D 120.2(3) . . ?
C25D C24D H24D 119.9 . . ?
C23D C24D H24D 119.9 . . ?
C24D C25D C26D 119.7(4) . . ?
C24D C25D H25D 120.2 . . ?
C26D C25D H25D 120.2 . . ?
C25D C26D C21D 121.4(3) . . ?
C25D C26D H26D 119.3 . . ?
C21D C26D H26D 119.3 . . ?
C36D C31D C32D 117.6(3) . . ?
C36D C31D C10D 123.4(3) . . ?
C32D C31D C10D 119.0(3) . . ?
C33D C32D C31D 120.6(3) . . ?
C33D C32D H32D 119.7 . . ?
C31D C32D H32D 119.7 . . ?
C32D C33D C34D 120.9(3) . . ?
C32D C33D H33D 119.5 . . ?
C34D C33D H33D 119.5 . . ?
C35D C34D C33D 118.7(3) . . ?
C35D C34D H34D 120.6 . . ?
C33D C34D H34D 120.6 . . ?
C34D C35D C36D 120.4(3) . . ?
C34D C35D H35D 119.8 . . ?
C36D C35D H35D 119.8 . . ?
C31D C36D C35D 121.7(3) . . ?
C31D C36D H36D 119.2 . . ?
C35D C36D H36D 119.2 . . ?

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
C2A N1A C1A O1A 2.7(5) . . . . ?
C5A N1A C1A O1A -175.0(3) . . . . ?
C2A N1A C1A C10A -179.7(3) . . . . ?
C5A N1A C1A C10A 2.6(5) . . . . ?
C1A N1A C2A C6A -69.4(4) . . . . ?
C5A N1A C2A C6A 108.7(3) . . . . ?
C1A N1A C2A C3A 170.4(3) . . . . ?
C5A N1A C2A C3A -11.4(4) . . . . ?
N1A C2A C3A C4A -14.1(4) . . . . ?
C6A C2A C3A C4A -135.3(3) . . . . ?
C2A C3A C4A C5A 33.2(3) . . . . ?
C1A N1A C5A C4A -149.9(3) . . . . ?
C2A N1A C5A C4A 32.3(4) . . . . ?
C3A C4A C5A N1A -39.5(3) . . . . ?
C7A O3A C6A O2A -0.8(5) . . . . ?
C7A O3A C6A C2A -177.8(3) . . . . ?
N1A C2A C6A O2A 146.9(3) . . . . ?
C3A C2A C6A O2A -96.7(4) . . . . ?
N1A C2A C6A O3A -36.1(4) . . . . ?
C3A C2A C6A O3A 80.3(4) . . . . ?
O1A C1A C10A C31A 0.9(4) . . . . ?
N1A C1A C10A C31A -176.7(3) . . . . ?
O1A C1A C10A C11A -117.0(3) . . . . ?
N1A C1A C10A C11A 65.5(4) . . . . ?
O1A C1A C10A C21A 119.7(3) . . . . ?
N1A C1A C10A C21A -57.9(4) . . . . ?
C31A C10A C11A C16A 55.7(4) . . . . ?
C21A C10A C11A C16A -67.0(4) . . . . ?
C1A C10A C11A C16A 174.6(3) . . . . ?
C31A C10A C11A C12A -121.7(3) . . . . ?
C21A C10A C11A C12A 115.6(3) . . . . ?
C1A C10A C11A C12A -2.8(4) . . . . ?
C16A C11A C12A C13A 3.3(5) . . . . ?
C10A C11A C12A C13A -179.2(3) . . . . ?
C11A C12A C13A C14A -1.0(5) . . . . ?
C12A C13A C14A C15A -1.2(5) . . . . ?
C13A C14A C15A C16A 1.0(6) . . . . ?
C14A C15A C16A C11A 1.5(6) . . . . ?
C12A C11A C16A C15A -3.6(5) . . . . ?
C10A C11A C16A C15A 178.9(3) . . . . ?
C31A C10A C21A C26A -106.6(3) . . . . ?
C11A C10A C21A C26A 13.7(4) . . . . ?
C1A C10A C21A C26A 136.3(3) . . . . ?
C31A C10A C21A C22A 75.2(4) . . . . ?
C11A C10A C21A C22A -164.5(3) . . . . ?
C1A C10A C21A C22A -41.9(4) . . . . ?
C26A C21A C22A C23A -2.6(5) . . . . ?
C10A C21A C22A C23A 175.7(3) . . . . ?
C21A C22A C23A C24A 1.6(5) . . . . ?
C22A C23A C24A C25A 0.8(5) . . . . ?
C23A C24A C25A C26A -2.1(5) . . . . ?
C22A C21A C26A C25A 1.3(5) . . . . ?
C10A C21A C26A C25A -176.9(3) . . . . ?
C24A C25A C26A C21A 1.0(5) . . . . ?
C11A C10A C31A C36A -114.1(4) . . . . ?
C21A C10A C31A C36A 9.9(5) . . . . ?
C1A C10A C31A C36A 124.6(3) . . . . ?
C11A C10A C31A C32A 63.6(4) . . . . ?
C21A C10A C31A C32A -172.3(3) . . . . ?
C1A C10A C31A C32A -57.7(4) . . . . ?
C36A C31A C32A C33A -2.5(5) . . . . ?
C10A C31A C32A C33A 179.7(3) . . . . ?
C31A C32A C33A C34A 1.3(6) . . . . ?
C32A C33A C34A C35A 0.7(6) . . . . ?
C33A C34A C35A C36A -1.4(6) . . . . ?
C32A C31A C36A C35A 1.8(5) . . . . ?
C10A C31A C36A C35A 179.6(3) . . . . ?
C34A C35A C36A C31A 0.2(6) . . . . ?
C2B N1B C1B O1B 0.5(5) . . . . ?
C5B N1B C1B O1B -179.4(3) . . . . ?
C2B N1B C1B C10B -179.1(3) . . . . ?
C5B N1B C1B C10B 1.0(5) . . . . ?
C1B N1B C2B C6B -62.0(4) . . . . ?
C5B N1B C2B C6B 117.9(3) . . . . ?
C1B N1B C2B C3B 177.2(3) . . . . ?
C5B N1B C2B C3B -2.9(4) . . . . ?
N1B C2B C3B C4B 26.7(4) . . . . ?
C6B C2B C3B C4B -97.2(3) . . . . ?
C2B C3B C4B C5B -40.3(3) . . . . ?
C1B N1B C5B C4B 157.7(3) . . . . ?
C2B N1B C5B C4B -22.2(4) . . . . ?
C3B C4B C5B N1B 38.0(3) . . . . ?
C7B O3B C6B O2B 1.0(6) . . . . ?
C7B O3B C6B C2B -174.6(3) . . . . ?
N1B C2B C6B O2B 156.2(4) . . . . ?
C3B C2B C6B O2B -86.4(4) . . . . ?
N1B C2B C6B O3B -28.2(4) . . . . ?
C3B C2B C6B O3B 89.2(4) . . . . ?
O1B C1B C10B C11B 108.6(3) . . . . ?
N1B C1B C10B C11B -71.8(4) . . . . ?
O1B C1B C10B C21B -128.2(3) . . . . ?
N1B C1B C10B C21B 51.4(4) . . . . ?
O1B C1B C10B C31B -8.2(4) . . . . ?
N1B C1B C10B C31B 171.5(3) . . . . ?
C21B C10B C11B C12B -111.9(3) . . . . ?
C31B C10B C11B C12B 124.9(3) . . . . ?
C1B C10B C11B C12B 8.7(4) . . . . ?
C21B C10B C11B C16B 68.3(4) . . . . ?
C31B C10B C11B C16B -54.8(4) . . . . ?
C1B C10B C11B C16B -171.1(3) . . . . ?
C16B C11B C12B C13B -2.9(5) . . . . ?
C10B C11B C12B C13B 177.3(3) . . . . ?
C11B C12B C13B C14B 0.3(5) . . . . ?
C12B C13B C14B C15B 1.5(5) . . . . ?
C13B C14B C15B C16B -0.6(5) . . . . ?
C14B C15B C16B C11B -2.1(5) . . . . ?
C12B C11B C16B C15B 3.8(5) . . . . ?
C10B C11B C16B C15B -176.4(3) . . . . ?
C11B C10B C21B C26B -9.5(4) . . . . ?
C31B C10B C21B C26B 111.3(3) . . . . ?
C1B C10B C21B C26B -131.8(3) . . . . ?
C11B C10B C21B C22B 170.4(3) . . . . ?
C31B C10B C21B C22B -68.8(4) . . . . ?
C1B C10B C21B C22B 48.1(4) . . . . ?
C26B C21B C22B C23B -1.2(5) . . . . ?
C10B C21B C22B C23B 178.9(3) . . . . ?
C21B C22B C23B C24B 0.3(5) . . . . ?
C22B C23B C24B C25B 1.3(5) . . . . ?
C23B C24B C25B C26B -2.1(5) . . . . ?
C22B C21B C26B C25B 0.5(5) . . . . ?
C10B C21B C26B C25B -179.7(3) . . . . ?
C24B C25B C26B C21B 1.2(5) . . . . ?
C11B C10B C31B C36B 126.8(3) . . . . ?
C21B C10B C31B C36B 3.2(5) . . . . ?
C1B C10B C31B C36B -114.3(3) . . . . ?
C11B C10B C31B C32B -52.6(4) . . . . ?
C21B C10B C31B C32B -176.2(3) . . . . ?
C1B C10B C31B C32B 66.3(4) . . . . ?
C36B C31B C32B C33B 0.4(5) . . . . ?
C10B C31B C32B C33B 179.9(3) . . . . ?
C31B C32B C33B C34B -0.9(5) . . . . ?
C32B C33B C34B C35B 0.3(5) . . . . ?
C33B C34B C35B C36B 0.7(6) . . . . ?
C32B C31B C36B C35B 0.6(5) . . . . ?
C10B C31B C36B C35B -178.9(3) . . . . ?
C34B C35B C36B C31B -1.2(6) . . . . ?
C2C N1C C1C O1C 0.1(4) . . . . ?
C5C N1C C1C O1C 177.9(3) . . . . ?
C2C N1C C1C C10C -177.6(3) . . . . ?
C5C N1C C1C C10C 0.2(5) . . . . ?
C1C N1C C2C C6C -65.2(4) . . . . ?
C5C N1C C2C C6C 116.6(3) . . . . ?
C1C N1C C2C C3C 174.9(3) . . . . ?
C5C N1C C2C C3C -3.3(3) . . . . ?
N1C C2C C3C C4C 27.4(3) . . . . ?
C6C C2C C3C C4C -95.7(4) . . . . ?
C2C C3C C4C C5C -40.9(3) . . . . ?
C1C N1C C5C C4C 160.1(3) . . . . ?
C2C N1C C5C C4C -22.0(3) . . . . ?
C3C C4C C5C N1C 38.1(3) . . . . ?
C7C O3C C6C O2C 1.2(6) . . . . ?
C7C O3C C6C C2C -174.9(3) . . . . ?
N1C C2C C6C O2C 162.4(4) . . . . ?
C3C C2C C6C O2C -82.2(5) . . . . ?
N1C C2C C6C O3C -21.4(4) . . . . ?
C3C C2C C6C O3C 94.0(4) . . . . ?
O1C C1C C10C C21C -121.9(3) . . . . ?
N1C C1C C10C C21C 55.7(4) . . . . ?
O1C C1C C10C C11C 113.4(3) . . . . ?
N1C C1C C10C C11C -69.0(3) . . . . ?
O1C C1C C10C C31C -3.9(4) . . . . ?
N1C C1C C10C C31C 173.7(3) . . . . ?
C21C C10C C11C C12C -117.9(3) . . . . ?
C31C C10C C11C C12C 121.2(3) . . . . ?
C1C C10C C11C C12C 2.5(4) . . . . ?
C21C C10C C11C C16C 65.2(4) . . . . ?
C31C C10C C11C C16C -55.7(4) . . . . ?
C1C C10C C11C C16C -174.4(3) . . . . ?
C16C C11C C12C C13C -2.5(5) . . . . ?
C10C C11C C12C C13C -179.4(3) . . . . ?
C11C C12C C13C C14C 1.1(5) . . . . ?
C12C C13C C14C C15C -0.5(5) . . . . ?
C13C C14C C15C C16C 1.2(6) . . . . ?
C14C C15C C16C C11C -2.7(6) . . . . ?
C12C C11C C16C C15C 3.3(5) . . . . ?
C10C C11C C16C C15C -179.7(3) . . . . ?
C11C C10C C21C C26C -5.9(4) . . . . ?
C31C C10C C21C C26C 113.3(3) . . . . ?
C1C C10C C21C C26C -129.2(3) . . . . ?
C11C C10C C21C C22C 172.6(3) . . . . ?
C31C C10C C21C C22C -68.2(4) . . . . ?
C1C C10C C21C C22C 49.3(4) . . . . ?
C26C C21C C22C C23C -0.4(5) . . . . ?
C10C C21C C22C C23C -179.0(3) . . . . ?
C21C C22C C23C C24C 0.5(5) . . . . ?
C22C C23C C24C C25C -0.7(5) . . . . ?
C23C C24C C25C C26C 0.7(6) . . . . ?
C22C C21C C26C C25C 0.4(5) . . . . ?
C10C C21C C26C C25C 178.9(3) . . . . ?
C24C C25C C26C C21C -0.6(5) . . . . ?
C21C C10C C31C C36C -13.7(4) . . . . ?
C11C C10C C31C C36C 110.0(3) . . . . ?
C1C C10C C31C C36C -129.5(3) . . . . ?
C21C C10C C31C C32C 169.7(3) . . . . ?
C11C C10C C31C C32C -66.7(4) . . . . ?
C1C C10C C31C C32C 53.9(4) . . . . ?
C36C C31C C32C C33C 4.4(5) . . . . ?
C10C C31C C32C C33C -178.9(3) . . . . ?
C31C C32C C33C C34C -2.2(5) . . . . ?
C32C C33C C34C C35C -1.2(5) . . . . ?
C33C C34C C35C C36C 2.3(6) . . . . ?
C32C C31C C36C C35C -3.3(5) . . . . ?
C10C C31C C36C C35C -180.0(3) . . . . ?
C34C C35C C36C C31C 0.0(6) . . . . ?
C5D N1D C1D O1D -176.1(3) . . . . ?
C2D N1D C1D O1D 2.9(4) . . . . ?
C5D N1D C1D C10D 2.6(5) . . . . ?
C2D N1D C1D C10D -178.4(3) . . . . ?
C1D N1D C2D C6D -71.8(4) . . . . ?
C5D N1D C2D C6D 107.5(3) . . . . ?
C1D N1D C2D C3D 167.8(3) . . . . ?
C5D N1D C2D C3D -12.9(3) . . . . ?
N1D C2D C3D C4D -12.4(3) . . . . ?
C6D C2D C3D C4D -134.1(3) . . . . ?
C2D C3D C4D C5D 31.6(3) . . . . ?
C1D N1D C5D C4D -148.0(3) . . . . ?
C2D N1D C5D C4D 32.8(3) . . . . ?
C3D C4D C5D N1D -38.6(3) . . . . ?
C7D O3D C6D O2D 0.9(6) . . . . ?
C7D O3D C6D C2D -175.2(3) . . . . ?
N1D C2D C6D O2D 152.3(4) . . . . ?
C3D C2D C6D O2D -91.0(4) . . . . ?
N1D C2D C6D O3D -31.6(4) . . . . ?
C3D C2D C6D O3D 85.1(4) . . . . ?
O1D C1D C10D C31D 2.2(4) . . . . ?
N1D C1D C10D C31D -176.4(3) . . . . ?
O1D C1D C10D C11D -115.7(3) . . . . ?
N1D C1D C10D C11D 65.6(4) . . . . ?
O1D C1D C10D C21D 121.3(3) . . . . ?
N1D C1D C10D C21D -57.3(4) . . . . ?
C31D C10D C11D C16D 53.4(4) . . . . ?
C21D C10D C11D C16D -69.4(4) . . . . ?
C1D C10D C11D C16D 171.4(3) . . . . ?
C31D C10D C11D C12D -124.0(3) . . . . ?
C21D C10D C11D C12D 113.2(3) . . . . ?
C1D C10D C11D C12D -6.0(4) . . . . ?
C16D C11D C12D C13D 3.7(5) . . . . ?
C10D C11D C12D C13D -179.0(3) . . . . ?
C11D C12D C13D C14D -0.9(5) . . . . ?
C12D C13D C14D C15D -1.8(5) . . . . ?
C13D C14D C15D C16D 1.7(5) . . . . ?
C14D C15D C16D C11D 1.2(6) . . . . ?
C12D C11D C16D C15D -3.9(5) . . . . ?
C10D C11D C16D C15D 178.7(3) . . . . ?
C31D C10D C21D C22D 75.8(4) . . . . ?
C11D C10D C21D C22D -163.7(3) . . . . ?
C1D C10D C21D C22D -40.8(4) . . . . ?
C31D C10D C21D C26D -104.7(4) . . . . ?
C11D C10D C21D C26D 15.9(4) . . . . ?
C1D C10D C21D C26D 138.8(3) . . . . ?
C26D C21D C22D C23D -0.6(5) . . . . ?
C10D C21D C22D C23D 179.0(3) . . . . ?
C21D C22D C23D C24D 0.5(5) . . . . ?
C22D C23D C24D C25D -0.6(5) . . . . ?
C23D C24D C25D C26D 0.6(5) . . . . ?
C24D C25D C26D C21D -0.7(5) . . . . ?
C22D C21D C26D C25D 0.6(5) . . . . ?
C10D C21D C26D C25D -178.9(3) . . . . ?
C11D C10D C31D C36D -122.9(3) . . . . ?
C21D C10D C31D C36D 0.5(4) . . . . ?
C1D C10D C31D C36D 116.0(3) . . . . ?
C11D C10D C31D C32D 57.0(4) . . . . ?
C21D C10D C31D C32D -179.5(3) . . . . ?
C1D C10D C31D C32D -64.0(4) . . . . ?
C36D C31D C32D C33D -0.5(5) . . . . ?
C10D C31D C32D C33D 179.6(3) . . . . ?
C31D C32D C33D C34D -0.2(5) . . . . ?
C32D C33D C34D C35D 0.9(5) . . . . ?
C33D C34D C35D C36D -0.9(5) . . . . ?
C32D C31D C36D C35D 0.4(5) . . . . ?
C10D C31D C36D C35D -179.6(3) . . . . ?
C34D C35D C36D C31D 0.3(5) . . . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1901229'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)glycylglycine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 N2 O4'
_chemical_formula_sum            'C24 H22 N2 O4'
_chemical_formula_weight         402.43

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                   13.3958(6)
_cell_length_b                   9.2202(3)
_cell_length_c                   16.7458(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.447(5)
_cell_angle_gamma                90
_cell_volume                     1962.03(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5615
_cell_measurement_theta_min      3.1760
_cell_measurement_theta_max      28.3280

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical 
harmonics,implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            13534
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.206
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3450
_reflns_number_gt                2883
_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0384P)²+0.7352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3450
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_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 0.68243(12) 0.75736(17) 0.49536(9) 0.0142(3) Uani 1 1 d . . . . .
O1 O 0.68295(8) 0.88747(12) 0.51160(7) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.59318(10) 0.68034(14) 0.47317(8) 0.0148(3) Uani 1 1 d . . . . .
H1 H 0.5956 0.5874 0.4619 0.018 Uiso 1 1 calc R U . . .
C2 C 0.46966(11) 0.73414(17) 0.55009(9) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.49107(9) 0.61994(12) 0.59128(7) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.42498(10) 0.84790(15) 0.57367(8) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.4146 0.9269 0.5426 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49264(12) 0.74552(17) 0.46723(9) 0.0158(3) Uani 1 1 d . . . . .
H3A H 0.4362 0.6962 0.4226 0.019 Uiso 1 1 calc R U . . .
H3B H 0.4932 0.8489 0.4514 0.019 Uiso 1 1 calc R U . . .
C4 C 0.39264(13) 0.84719(19) 0.64859(10) 0.0221(4) Uani 1 1 d . . . . .
H4A H 0.4134 0.7538 0.6784 0.026 Uiso 1 1 calc R U . . .
H4B H 0.3150 0.8547 0.6317 0.026 Uiso 1 1 calc R U . . .
C5 C 0.44070(12) 0.96958(18) 0.70768(10) 0.0196(4) Uani 1 1 d . . . . .
O3 O 0.49782(9) 1.06222(13) 0.69548(7) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.41081(9) 0.96094(13) 0.77596(7) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.4453 1.0314 0.8142 0.032 Uiso 1 1 d R U . . .
C10 C 0.78357(12) 0.67368(16) 0.49426(9) 0.0137(3) Uani 1 1 d . . . . .
C11 C 0.79036(12) 0.68062(16) 0.40352(9) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.70129(13) 0.67933(19) 0.33265(10) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.6334 0.6843 0.3391 0.028 Uiso 1 1 calc R U . . .
C13 C 0.71069(14) 0.6708(2) 0.25233(11) 0.0288(4) Uani 1 1 d . . . . .
H13 H 0.6491 0.6691 0.2046 0.035 Uiso 1 1 calc R U . . .
C14 C 0.80833(13) 0.66481(18) 0.24126(10) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.8144 0.6582 0.1864 0.027 Uiso 1 1 calc R U . . .
C15 C 0.89744(13) 0.66853(17) 0.31135(10) 0.0195(4) Uani 1 1 d . . . . .
H15 H 0.9652 0.6663 0.3045 0.023 Uiso 1 1 calc R U . . .
C16 C 0.88833(12) 0.67543(17) 0.39121(10) 0.0170(4) Uani 1 1 d . . . . .
H16 H 0.9502 0.6767 0.4387 0.020 Uiso 1 1 calc R U . . .
C21 C 0.77987(11) 0.51514(16) 0.52141(9) 0.0133(3) Uani 1 1 d . . . . .
C22 C 0.75408(11) 0.48368(17) 0.59428(9) 0.0160(3) Uani 1 1 d . . . . .
H22 H 0.7304 0.5593 0.6224 0.019 Uiso 1 1 calc R U . . .
C23 C 0.76255(12) 0.34399(17) 0.62604(10) 0.0166(4) Uani 1 1 d . . . . .
H23 H 0.7441 0.3245 0.6753 0.020 Uiso 1 1 calc R U . . .
C24 C 0.79774(12) 0.23261(18) 0.58635(10) 0.0186(4) Uani 1 1 d . . . . .
H24 H 0.8042 0.1368 0.6083 0.022 Uiso 1 1 calc R U . . .
C25 C 0.82344(12) 0.26264(17) 0.51431(10) 0.0185(4) Uani 1 1 d . . . . .
H25 H 0.8480 0.1869 0.4868 0.022 Uiso 1 1 calc R U . . .
C26 C 0.81377(11) 0.40184(17) 0.48181(9) 0.0156(3) Uani 1 1 d . . . . .
H26 H 0.8306 0.4201 0.4317 0.019 Uiso 1 1 calc R U . . .
C31 C 0.88281(12) 0.74637(17) 0.55523(9) 0.0141(3) Uani 1 1 d . . . . .
C32 C 0.90279(12) 0.89238(17) 0.54534(10) 0.0163(3) Uani 1 1 d . . . . .
H32 H 0.8550 0.9464 0.5013 0.020 Uiso 1 1 calc R U . . .
C33 C 0.99094(12) 0.96022(18) 0.59837(10) 0.0191(4) Uani 1 1 d . . . . .
H33 H 1.0016 1.0608 0.5917 0.023 Uiso 1 1 calc R U . . .
C34 C 1.06381(12) 0.88298(18) 0.66114(10) 0.0197(4) Uani 1 1 d . . . . .
H34 H 1.1244 0.9297 0.6975 0.024 Uiso 1 1 calc R U . . .
C35 C 1.04705(12) 0.73694(18) 0.67007(10) 0.0198(4) Uani 1 1 d . . . . .
H35 H 1.0972 0.6823 0.7121 0.024 Uiso 1 1 calc R U . . .
C36 C 0.95728(12) 0.66934(17) 0.61793(9) 0.0166(3) Uani 1 1 d . . . . .
H36 H 0.9466 0.5690 0.6252 0.020 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2296(18) . ?
C1 N1 1.3381(19) . ?
C1 C10 1.564(2) . ?
N1 C3 1.4493(19) . ?
N1 H1 0.8800 . ?
C2 O2 1.2416(19) . ?
C2 N2 1.328(2) . ?
C2 C3 1.517(2) . ?
N2 C4 1.451(2) . ?
N2 H2 0.8800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.505(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O3 1.2066(19) . ?
C5 O4 1.3281(19) . ?
O4 H4 0.9266 . ?
C10 C21 1.536(2) . ?
C10 C31 1.549(2) . ?
C10 C11 1.552(2) . ?
C11 C12 1.391(2) . ?
C11 C16 1.392(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.393(2) . ?
C31 C32 1.393(2) . ?
C32 C33 1.382(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 121.42(14) . . ?
O1 C1 C10 122.65(13) . . ?
N1 C1 C10 115.85(13) . . ?
C1 N1 C3 121.88(13) . . ?
C1 N1 H1 119.1 . . ?
C3 N1 H1 119.1 . . ?
O2 C2 N2 123.45(14) . . ?
O2 C2 C3 119.26(14) . . ?
N2 C2 C3 117.27(14) . . ?
C2 N2 C4 122.64(14) . . ?
C2 N2 H2 118.7 . . ?
C4 N2 H2 118.7 . . ?
N1 C3 C2 111.20(12) . . ?
N1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C5 112.48(14) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O3 C5 O4 124.63(15) . . ?
O3 C5 C4 125.59(15) . . ?
O4 C5 C4 109.78(14) . . ?
C5 O4 H4 109.5 . . ?
C21 C10 C31 108.54(12) . . ?
C21 C10 C11 110.26(12) . . ?
C31 C10 C11 108.87(12) . . ?
C21 C10 C1 110.90(12) . . ?
C31 C10 C1 110.16(12) . . ?
C11 C10 C1 108.09(12) . . ?
C12 C11 C16 117.87(14) . . ?
C12 C11 C10 122.32(13) . . ?
C16 C11 C10 119.58(13) . . ?
C11 C12 C13 120.61(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.78(16) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.02(15) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.32(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.39(14) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C26 C21 C22 117.95(14) . . ?
C26 C21 C10 121.90(13) . . ?
C22 C21 C10 119.68(13) . . ?
C23 C22 C21 120.99(14) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.31(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.12(15) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.70(15) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.92(15) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C36 C31 C32 117.64(14) . . ?
C36 C31 C10 122.47(14) . . ?
C32 C31 C10 119.81(13) . . ?
C33 C32 C31 121.22(15) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.59(15) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 118.96(15) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.47(15) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.05(15) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?

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
O1 C1 N1 C3 -0.1(2) . . . . ?
C10 C1 N1 C3 -176.84(12) . . . . ?
O2 C2 N2 C4 -2.7(2) . . . . ?
C3 C2 N2 C4 175.78(13) . . . . ?
C1 N1 C3 C2 -90.99(17) . . . . ?
O2 C2 C3 N1 -41.11(19) . . . . ?
N2 C2 C3 N1 140.33(14) . . . . ?
C2 N2 C4 C5 124.64(16) . . . . ?
N2 C4 C5 O3 1.8(2) . . . . ?
N2 C4 C5 O4 -178.20(13) . . . . ?
O1 C1 C10 C21 148.25(14) . . . . ?
N1 C1 C10 C21 -35.09(17) . . . . ?
O1 C1 C10 C31 28.06(19) . . . . ?
N1 C1 C10 C31 -155.27(13) . . . . ?
O1 C1 C10 C11 -90.78(16) . . . . ?
N1 C1 C10 C11 85.89(15) . . . . ?
C21 C10 C11 C12 87.10(17) . . . . ?
C31 C10 C11 C12 -153.93(14) . . . . ?
C1 C10 C11 C12 -34.27(19) . . . . ?
C21 C10 C11 C16 -87.21(16) . . . . ?
C31 C10 C11 C16 31.76(18) . . . . ?
C1 C10 C11 C16 151.42(13) . . . . ?
C16 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -173.43(16) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C14 C15 C16 C11 -0.8(2) . . . . ?
C12 C11 C16 C15 -0.3(2) . . . . ?
C10 C11 C16 C15 174.27(14) . . . . ?
C31 C10 C21 C26 -99.30(16) . . . . ?
C11 C10 C21 C26 19.88(19) . . . . ?
C1 C10 C21 C26 139.56(14) . . . . ?
C31 C10 C21 C22 72.68(16) . . . . ?
C11 C10 C21 C22 -168.15(13) . . . . ?
C1 C10 C21 C22 -48.46(17) . . . . ?
C26 C21 C22 C23 0.3(2) . . . . ?
C10 C21 C22 C23 -172.04(13) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C24 C25 C26 C21 1.1(2) . . . . ?
C22 C21 C26 C25 -1.1(2) . . . . ?
C10 C21 C26 C25 171.03(13) . . . . ?
C21 C10 C31 C36 5.18(19) . . . . ?
C11 C10 C31 C36 -114.86(15) . . . . ?
C1 C10 C31 C36 126.78(15) . . . . ?
C21 C10 C31 C32 -178.32(13) . . . . ?
C11 C10 C31 C32 61.64(17) . . . . ?
C1 C10 C31 C32 -56.72(17) . . . . ?
C36 C31 C32 C33 -3.0(2) . . . . ?
C10 C31 C32 C33 -179.63(13) . . . . ?
C31 C32 C33 C34 2.3(2) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 -1.3(2) . . . . ?
C34 C35 C36 C31 0.6(2) . . . . ?
C32 C31 C36 C35 1.6(2) . . . . ?
C10 C31 C36 C35 178.13(14) . . . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1901220'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-valine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 N O3'
_chemical_formula_sum            'C25 H25 N O3'
_chemical_formula_weight         387.46

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.58960(10)
_cell_length_b                   9.96570(10)
_cell_length_c                   12.7116(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9140(10)
_cell_angle_gamma                90
_cell_volume                     1084.13(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(1)
_cell_measurement_reflns_used    9059
_cell_measurement_theta_min      5.1710
_cell_measurement_theta_max      76.1570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            9544
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.168
_diffrn_reflns_theta_max         66.557
_diffrn_reflns_theta_full        66.557
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3795
_reflns_number_gt                3739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.980

_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       
;
CrysAlisPro, Agilent Technologies,(2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,(2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,(2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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     
'w=1/[σ²(Fo²)+(0.0583P)²+0.0792P] 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_abs_structure_details 
;
 Flack x determined using 1706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(11)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3795
_refine_ls_number_parameters     265
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.7462(2) 0.73169(19) 0.81882(14) 0.0383(4) Uani 1 1 d . . . . .
C2 C 0.8397(3) 0.6730(2) 1.00236(15) 0.0458(5) Uani 1 1 d . . . . .
H2 H 0.9143 0.7456 0.9933 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9297(3) 0.5457(2) 1.03195(16) 0.0496(5) Uani 1 1 d . . . . .
C4 C 0.7349(3) 0.7130(3) 1.09046(18) 0.0611(6) Uani 1 1 d . . . . .
H4 H 0.8024 0.7212 1.1563 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6607(5) 0.8492(3) 1.0668(3) 0.0849(9) Uani 1 1 d . . . . .
H5A H 0.5924 0.8439 1.0031 0.127 Uiso 1 1 calc R U . . .
H5B H 0.7409 0.9144 1.0582 0.127 Uiso 1 1 calc R U . . .
H5C H 0.6017 0.8755 1.1243 0.127 Uiso 1 1 calc R U . . .
C6 C 0.6120(4) 0.6064(4) 1.1075(3) 0.0829(9) Uani 1 1 d . . . . .
H6A H 0.5456 0.6373 1.1595 0.124 Uiso 1 1 calc R U . . .
H6B H 0.6629 0.5249 1.1316 0.124 Uiso 1 1 calc R U . . .
H6C H 0.5503 0.5899 1.0422 0.124 Uiso 1 1 calc R U . . .
C10 C 0.6586(2) 0.67984(19) 0.71302(14) 0.0365(4) Uani 1 1 d . . . . .
C11 C 0.4857(2) 0.7255(2) 0.71267(15) 0.0409(4) Uani 1 1 d . . . . .
C12 C 0.4050(3) 0.7140(3) 0.80154(19) 0.0578(6) Uani 1 1 d . . . . .
H12 H 0.4572 0.6833 0.8640 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2481(3) 0.7473(4) 0.7999(2) 0.0760(8) Uani 1 1 d . . . . .
H13 H 0.1961 0.7393 0.8608 0.091 Uiso 1 1 calc R U . . .
C14 C 0.1695(3) 0.7923(4) 0.7075(3) 0.0785(8) Uani 1 1 d . . . . .
H14 H 0.0645 0.8154 0.7059 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2463(3) 0.8026(4) 0.6187(3) 0.0808(8) Uani 1 1 d . . . . .
H15 H 0.1930 0.8321 0.5562 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4039(3) 0.7694(3) 0.6205(2) 0.0622(6) Uani 1 1 d . . . . .
H16 H 0.4549 0.7769 0.5591 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6678(2) 0.52600(19) 0.70667(14) 0.0403(4) Uani 1 1 d . . . . .
C22 C 0.8111(3) 0.4614(2) 0.73103(17) 0.0530(5) Uani 1 1 d . . . . .
H22 H 0.8999 0.5123 0.7498 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8227(4) 0.3233(3) 0.7277(2) 0.0715(8) Uani 1 1 d . . . . .
H23 H 0.9178 0.2813 0.7462 0.086 Uiso 1 1 calc R U . . .
C24 C 0.6918(5) 0.2481(3) 0.6966(2) 0.0833(10) Uani 1 1 d . . . . .
H24 H 0.6985 0.1550 0.6946 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5517(4) 0.3102(3) 0.6686(2) 0.0753(8) Uani 1 1 d . . . . .
H25 H 0.4649 0.2591 0.6454 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5387(3) 0.4480(2) 0.67447(16) 0.0534(5) Uani 1 1 d . . . . .
H26 H 0.4427 0.4889 0.6567 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7347(2) 0.7444(2) 0.61947(16) 0.0415(4) Uani 1 1 d . . . . .
C32 C 0.7367(3) 0.8829(2) 0.60901(18) 0.0533(5) Uani 1 1 d . . . . .
H32 H 0.6933 0.9357 0.6593 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8019(3) 0.9445(3) 0.5252(2) 0.0661(7) Uani 1 1 d . . . . .
H33 H 0.8027 1.0376 0.5201 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8648(3) 0.8680(4) 0.4504(2) 0.0783(9) Uani 1 1 d . . . . .
H34 H 0.9093 0.9089 0.3944 0.094 Uiso 1 1 calc R U . . .
C35 C 0.8621(3) 0.7314(4) 0.4578(2) 0.0772(8) Uani 1 1 d . . . . .
H35 H 0.9042 0.6796 0.4065 0.093 Uiso 1 1 calc R U . . .
C36 C 0.7968(3) 0.6690(3) 0.54200(18) 0.0575(6) Uani 1 1 d . . . . .
H36 H 0.7950 0.5758 0.5459 0.069 Uiso 1 1 calc R U . . .
N1 N 0.75098(19) 0.64769(16) 0.90126(12) 0.0417(4) Uani 1 1 d . . . . .
H1 H 0.6985 0.5743 0.8942 0.050 Uiso 1 1 calc R U . . .
O1 O 0.8010(2) 0.84429(16) 0.82538(12) 0.0567(4) Uani 1 1 d . . . . .
O2 O 0.9068(2) 0.44034(18) 0.98741(14) 0.0727(6) Uani 1 1 d . . . . .
O3 O 1.0313(3) 0.56194(18) 1.11417(16) 0.0757(6) Uani 1 1 d . . . . .
H3 H 1.0805 0.4922 1.1255 0.114 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.217(2) . ?
C1 N1 1.339(3) . ?
C1 C10 1.571(2) . ?
C2 N1 1.459(2) . ?
C2 C3 1.516(3) . ?
C2 C4 1.548(3) . ?
C2 H2 0.9800 . ?
C3 O2 1.201(3) . ?
C3 O3 1.313(3) . ?
C4 C5 1.519(4) . ?
C4 C6 1.526(5) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 C21 1.538(3) . ?
C10 C31 1.546(3) . ?
C10 C11 1.553(2) . ?
C11 C12 1.380(3) . ?
C11 C16 1.385(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.359(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.387(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.382(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 H1 0.8600 . ?
O3 H3 0.8200 . ?

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
O1 C1 N1 122.48(17) . . ?
O1 C1 C10 121.07(17) . . ?
N1 C1 C10 116.40(16) . . ?
N1 C2 C3 106.91(16) . . ?
N1 C2 C4 112.94(18) . . ?
C3 C2 C4 110.60(18) . . ?
N1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C4 C2 H2 108.8 . . ?
O2 C3 O3 123.59(19) . . ?
O2 C3 C2 123.73(18) . . ?
O3 C3 C2 112.63(18) . . ?
C5 C4 C6 111.5(3) . . ?
C5 C4 C2 110.3(2) . . ?
C6 C4 C2 112.0(2) . . ?
C5 C4 H4 107.6 . . ?
C6 C4 H4 107.6 . . ?
C2 C4 H4 107.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C10 C31 110.34(16) . . ?
C21 C10 C11 110.22(15) . . ?
C31 C10 C11 110.09(15) . . ?
C21 C10 C1 110.47(14) . . ?
C31 C10 C1 108.57(15) . . ?
C11 C10 C1 107.09(14) . . ?
C12 C11 C16 117.73(19) . . ?
C12 C11 C10 121.38(18) . . ?
C16 C11 C10 120.70(18) . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.7(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 C10 122.04(18) . . ?
C22 C21 C10 119.70(18) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 117.7(2) . . ?
C36 C31 C10 122.43(19) . . ?
C32 C31 C10 119.8(2) . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C1 N1 C2 124.06(17) . . ?
C1 N1 H1 118.0 . . ?
C2 N1 H1 118.0 . . ?
C3 O3 H3 109.5 . . ?

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
N1 C2 C3 O2 -11.5(3) . . . . ?
C4 C2 C3 O2 111.8(3) . . . . ?
N1 C2 C3 O3 170.9(2) . . . . ?
C4 C2 C3 O3 -65.7(3) . . . . ?
N1 C2 C4 C5 -67.2(3) . . . . ?
C3 C2 C4 C5 173.0(2) . . . . ?
N1 C2 C4 C6 57.7(3) . . . . ?
C3 C2 C4 C6 -62.1(3) . . . . ?
O1 C1 C10 C21 153.94(18) . . . . ?
N1 C1 C10 C21 -28.7(2) . . . . ?
O1 C1 C10 C31 32.8(2) . . . . ?
N1 C1 C10 C31 -149.83(17) . . . . ?
O1 C1 C10 C11 -86.0(2) . . . . ?
N1 C1 C10 C11 91.33(19) . . . . ?
C21 C10 C11 C12 76.5(2) . . . . ?
C31 C10 C11 C12 -161.6(2) . . . . ?
C1 C10 C11 C12 -43.7(3) . . . . ?
C21 C10 C11 C16 -98.5(2) . . . . ?
C31 C10 C11 C16 23.4(3) . . . . ?
C1 C10 C11 C16 141.3(2) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
C10 C11 C12 C13 -176.2(2) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
C10 C11 C16 C15 176.1(3) . . . . ?
C14 C15 C16 C11 -0.1(5) . . . . ?
C31 C10 C21 C26 -104.7(2) . . . . ?
C11 C10 C21 C26 17.1(2) . . . . ?
C1 C10 C21 C26 135.21(18) . . . . ?
C31 C10 C21 C22 73.4(2) . . . . ?
C11 C10 C21 C22 -164.79(17) . . . . ?
C1 C10 C21 C22 -46.6(2) . . . . ?
C26 C21 C22 C23 -2.8(3) . . . . ?
C10 C21 C22 C23 179.0(2) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
C24 C25 C26 C21 1.4(4) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C10 C21 C26 C25 179.3(2) . . . . ?
C21 C10 C31 C36 1.5(3) . . . . ?
C11 C10 C31 C36 -120.3(2) . . . . ?
C1 C10 C31 C36 122.7(2) . . . . ?
C21 C10 C31 C32 178.91(17) . . . . ?
C11 C10 C31 C32 57.0(2) . . . . ?
C1 C10 C31 C32 -59.9(2) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
C10 C31 C32 C33 -179.03(19) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C32 C31 C36 C35 1.5(3) . . . . ?
C10 C31 C36 C35 178.9(2) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
O1 C1 N1 C2 -8.9(3) . . . . ?
C10 C1 N1 C2 173.76(17) . . . . ?
C3 C2 N1 C1 -132.5(2) . . . . ?
C4 C2 N1 C1 105.7(2) . . . . ?

_refine_diff_density_max         0.120
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_13a
_database_code_depnum_ccdc_archive 'CCDC 1901225'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-proline
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 N O3'
_chemical_formula_sum            'C25 H23 N O3'
_chemical_formula_weight         385.44

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.3139(2)
_cell_length_b                   15.9294(2)
_cell_length_c                   9.11860(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2079.15(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8506
_cell_measurement_theta_min      2.7717
_cell_measurement_theta_max      76.3340

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2014)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            9282
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.850
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_full        66.588
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3675
_reflns_number_gt                3589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0516P)²+0.1406P] 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_abs_structure_details 
;
 Flack x determined using 1518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3675
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_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 0.90265(12) 0.82117(10) 0.26070(18) 0.0427(4) Uani 1 1 d . . . . .
O1 O 0.95812(8) 0.85044(8) 0.17078(13) 0.0491(3) Uani 1 1 d . . . . .
N1 N 0.82053(10) 0.85993(9) 0.28075(17) 0.0492(3) Uani 1 1 d . . . . .
C2 C 0.80170(13) 0.93637(11) 0.1960(2) 0.0531(4) Uani 1 1 d . . . . .
H2 H 0.805057 0.924563 0.090612 0.064 Uiso 1 1 calc R U . . .
C3 C 0.70183(14) 0.95990(16) 0.2397(3) 0.0775(7) Uani 1 1 d . . . . .
H3A H 0.694539 1.020353 0.245379 0.093 Uiso 1 1 calc R U . . .
H3B H 0.657015 0.937744 0.169950 0.093 Uiso 1 1 calc R U . . .
C4 C 0.68921(15) 0.91991(15) 0.3889(3) 0.0762(7) Uani 1 1 d . . . . .
H4A H 0.715808 0.954807 0.465375 0.091 Uiso 1 1 calc R U . . .
H4B H 0.623607 0.910547 0.409923 0.091 Uiso 1 1 calc R U . . .
C5 C 0.74086(14) 0.83820(13) 0.3763(3) 0.0613(5) Uani 1 1 d . . . . .
H5A H 0.762018 0.818798 0.471476 0.074 Uiso 1 1 calc R U . . .
H5B H 0.702050 0.795234 0.331866 0.074 Uiso 1 1 calc R U . . .
C6 C 0.87088(12) 1.00485(12) 0.2372(2) 0.0490(4) Uani 1 1 d . . . . .
O3 O 0.90023(10) 1.04686(9) 0.12245(16) 0.0638(4) Uani 1 1 d . . . . .
H3 H 0.938896 1.081833 0.148316 0.077 Uiso 1 1 calc R U . . .
O2 O 0.89397(13) 1.01946(10) 0.36099(16) 0.0745(5) Uani 1 1 d . . . . .
C10 C 0.92395(11) 0.73754(11) 0.34298(18) 0.0433(4) Uani 1 1 d . . . . .
C11 C 0.93420(12) 0.75193(13) 0.50960(19) 0.0487(4) Uani 1 1 d . . . . .
C12 C 0.93998(15) 0.83209(15) 0.5698(2) 0.0603(5) Uani 1 1 d . . . . .
H12 H 0.932037 0.878955 0.510304 0.072 Uiso 1 1 calc R U . . .
C13 C 0.95756(17) 0.84224(18) 0.7185(2) 0.0744(7) Uani 1 1 d . . . . .
H13 H 0.961152 0.896044 0.757687 0.089 Uiso 1 1 calc R U . . .
C14 C 0.96972(18) 0.7742(2) 0.8084(2) 0.0810(8) Uani 1 1 d . . . . .
H14 H 0.980819 0.781708 0.907996 0.097 Uiso 1 1 calc R U . . .
C15 C 0.96536(17) 0.69416(19) 0.7500(3) 0.0748(6) Uani 1 1 d . . . . .
H15 H 0.973842 0.647744 0.810372 0.090 Uiso 1 1 calc R U . . .
C16 C 0.94837(14) 0.68293(15) 0.6015(2) 0.0596(5) Uani 1 1 d . . . . .
H16 H 0.946388 0.628954 0.562737 0.072 Uiso 1 1 calc R U . . .
C21 C 0.84343(12) 0.67850(11) 0.29648(18) 0.0435(4) Uani 1 1 d . . . . .
C22 C 0.82648(14) 0.67158(13) 0.1461(2) 0.0540(4) Uani 1 1 d . . . . .
H22 H 0.865443 0.699304 0.080370 0.065 Uiso 1 1 calc R U . . .
C23 C 0.75308(15) 0.62443(14) 0.0932(2) 0.0611(5) Uani 1 1 d . . . . .
H23 H 0.742812 0.620973 -0.007287 0.073 Uiso 1 1 calc R U . . .
C24 C 0.69481(15) 0.58238(13) 0.1885(2) 0.0598(5) Uani 1 1 d . . . . .
H24 H 0.645652 0.550141 0.152839 0.072 Uiso 1 1 calc R U . . .
C25 C 0.71012(14) 0.58862(13) 0.3366(2) 0.0575(5) Uani 1 1 d . . . . .
H25 H 0.670933 0.560555 0.401532 0.069 Uiso 1 1 calc R U . . .
C26 C 0.78397(12) 0.63669(12) 0.3908(2) 0.0499(4) Uani 1 1 d . . . . .
H26 H 0.793245 0.640609 0.491469 0.060 Uiso 1 1 calc R U . . .
C31 C 1.01959(12) 0.70346(11) 0.29091(19) 0.0458(4) Uani 1 1 d . . . . .
C32 C 1.09934(13) 0.75290(12) 0.3072(2) 0.0508(4) Uani 1 1 d . . . . .
H32 H 1.094339 0.805838 0.349495 0.061 Uiso 1 1 calc R U . . .
C33 C 1.18538(14) 0.72438(14) 0.2615(2) 0.0607(5) Uani 1 1 d . . . . .
H33 H 1.237460 0.758924 0.270361 0.073 Uiso 1 1 calc R U . . .
C34 C 1.19503(15) 0.64498(17) 0.2027(3) 0.0724(6) Uani 1 1 d . . . . .
H34 H 1.253144 0.626024 0.171358 0.087 Uiso 1 1 calc R U . . .
C35 C 1.11808(18) 0.59460(16) 0.1912(3) 0.0789(7) Uani 1 1 d . . . . .
H35 H 1.124368 0.540402 0.154584 0.095 Uiso 1 1 calc R U . . .
C36 C 1.03038(15) 0.62357(13) 0.2337(3) 0.0635(5) Uani 1 1 d . . . . .
H36 H 0.978516 0.588890 0.223491 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.233(2) . ?
C1 N1 1.340(2) . ?
C1 C10 1.559(2) . ?
N1 C2 1.467(2) . ?
N1 C5 1.476(2) . ?
C2 C6 1.521(2) . ?
C2 C3 1.531(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.512(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.501(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O2 1.199(2) . ?
C6 O3 1.311(2) . ?
O3 H3 0.8200 . ?
C10 C11 1.544(2) . ?
C10 C21 1.547(2) . ?
C10 C31 1.547(2) . ?
C11 C12 1.392(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.381(2) . ?
C21 C22 1.397(3) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.384(3) . ?
C31 C32 1.395(2) . ?
C32 C33 1.377(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.367(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O1 C1 N1 118.77(16) . . ?
O1 C1 C10 121.15(15) . . ?
N1 C1 C10 119.97(14) . . ?
C1 N1 C2 118.13(14) . . ?
C1 N1 C5 130.54(16) . . ?
C2 N1 C5 111.32(15) . . ?
N1 C2 C6 110.20(14) . . ?
N1 C2 C3 103.73(17) . . ?
C6 C2 C3 111.59(17) . . ?
N1 C2 H2 110.4 . . ?
C6 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
C4 C3 C2 104.05(18) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 103.7(2) . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 C4 102.84(17) . . ?
N1 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
N1 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
O2 C6 O3 124.33(17) . . ?
O2 C6 C2 123.49(18) . . ?
O3 C6 C2 112.16(16) . . ?
C6 O3 H3 109.5 . . ?
C11 C10 C21 115.53(14) . . ?
C11 C10 C31 105.66(14) . . ?
C21 C10 C31 111.22(13) . . ?
C11 C10 C1 111.43(14) . . ?
C21 C10 C1 104.00(13) . . ?
C31 C10 C1 108.97(13) . . ?
C12 C11 C16 118.45(18) . . ?
C12 C11 C10 122.01(18) . . ?
C16 C11 C10 119.16(17) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 117.78(16) . . ?
C26 C21 C10 125.58(15) . . ?
C22 C21 C10 116.52(15) . . ?
C23 C22 C21 121.22(18) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.38(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.27(19) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.60(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.75(17) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C36 C31 C32 117.91(17) . . ?
C36 C31 C10 122.47(16) . . ?
C32 C31 C10 119.56(15) . . ?
C33 C32 C31 120.89(18) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.60(19) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.67(19) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?

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
O1 C1 N1 C2 -1.1(2) . . . . ?
C10 C1 N1 C2 -177.21(14) . . . . ?
O1 C1 N1 C5 178.11(18) . . . . ?
C10 C1 N1 C5 2.0(3) . . . . ?
C1 N1 C2 C6 -63.5(2) . . . . ?
C5 N1 C2 C6 117.21(18) . . . . ?
C1 N1 C2 C3 176.96(17) . . . . ?
C5 N1 C2 C3 -2.4(2) . . . . ?
N1 C2 C3 C4 24.3(2) . . . . ?
C6 C2 C3 C4 -94.3(2) . . . . ?
C2 C3 C4 C5 -37.3(2) . . . . ?
C1 N1 C5 C4 160.23(19) . . . . ?
C2 N1 C5 C4 -20.6(2) . . . . ?
C3 C4 C5 N1 35.2(2) . . . . ?
N1 C2 C6 O2 -42.6(3) . . . . ?
C3 C2 C6 O2 72.1(3) . . . . ?
N1 C2 C6 O3 138.90(17) . . . . ?
C3 C2 C6 O3 -106.4(2) . . . . ?
O1 C1 C10 C11 115.92(17) . . . . ?
N1 C1 C10 C11 -68.02(19) . . . . ?
O1 C1 C10 C21 -118.98(16) . . . . ?
N1 C1 C10 C21 57.08(18) . . . . ?
O1 C1 C10 C31 -0.3(2) . . . . ?
N1 C1 C10 C31 175.77(14) . . . . ?
C21 C10 C11 C12 -128.99(18) . . . . ?
C31 C10 C11 C12 107.61(19) . . . . ?
C1 C10 C11 C12 -10.6(2) . . . . ?
C21 C10 C11 C16 58.1(2) . . . . ?
C31 C10 C11 C16 -65.2(2) . . . . ?
C1 C10 C11 C16 176.53(15) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C13 -174.20(19) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C12 C11 C16 C15 1.7(3) . . . . ?
C10 C11 C16 C15 174.78(19) . . . . ?
C11 C10 C21 C26 -2.4(3) . . . . ?
C31 C10 C21 C26 118.05(19) . . . . ?
C1 C10 C21 C26 -124.81(19) . . . . ?
C11 C10 C21 C22 173.39(17) . . . . ?
C31 C10 C21 C22 -66.2(2) . . . . ?
C1 C10 C21 C22 51.0(2) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C10 C21 C22 C23 -176.30(19) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C10 C21 C26 C25 176.31(18) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C11 C10 C31 C36 115.7(2) . . . . ?
C21 C10 C31 C36 -10.4(2) . . . . ?
C1 C10 C31 C36 -124.46(19) . . . . ?
C11 C10 C31 C32 -61.5(2) . . . . ?
C21 C10 C31 C32 172.42(16) . . . . ?
C1 C10 C31 C32 58.4(2) . . . . ?
C36 C31 C32 C33 2.9(3) . . . . ?
C10 C31 C32 C33 -179.81(18) . . . . ?
C31 C32 C33 C34 -2.1(3) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
C10 C31 C36 C35 -178.5(2) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?

_refine_diff_density_max         0.134
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1901228'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
N-(triphenylacetyl)glycylamino(1-cyclohexyl)ethane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H34 N2 O2'
_chemical_formula_sum            'C30 H34 N2 O2'
_chemical_formula_weight         454.59

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           1
_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'

_cell_length_a                   9.6669(3)
_cell_length_b                   14.8741(6)
_cell_length_c                   19.1839(6)
_cell_angle_alpha                86.367(4)
_cell_angle_beta                 81.808(3)
_cell_angle_gamma                71.038(3)
_cell_volume                     2581.65(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12557
_cell_measurement_theta_min      4.8530
_cell_measurement_theta_max      75.3490

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            25609
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.658
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_full        66.588
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             25609
_reflns_number_gt                24126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.945

_reflns_special_details          
;
 _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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5384 17668 19459 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4616 17684 19459 nmt 1.0005 -0.0001 -0.0007 1.0006 -1.0001 -0.0004 0.5620
0.0005 -0.9995
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9757° 
 around [0.87 0.43 0.24] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+0.1323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.07(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         25609
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_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'A C 0.6249(4) 0.5664(2) 0.91160(18) 0.0321(7) Uani 1 1 d . . . A 1
H1'A H 0.5951 0.6093 0.8703 0.039 Uiso 1 1 calc R U . A 1
C2'A C 0.4867(5) 0.5823(3) 0.9657(2) 0.0427(9) Uani 1 1 d . . . A 1
H2'5 H 0.5116 0.5380 1.0062 0.051 Uiso 1 1 calc R U . A 1
H2'6 H 0.4107 0.5665 0.9439 0.051 Uiso 1 1 calc R U . A 1
C3'A C 0.4212(4) 0.6848(3) 0.9930(2) 0.0450(9) Uani 1 1 d . . . A 1
H3'5 H 0.3845 0.7286 0.9538 0.054 Uiso 1 1 calc R U . A 1
H3'6 H 0.3365 0.6888 1.0297 0.054 Uiso 1 1 calc R U . A 1
C4'A C 0.5364(5) 0.7164(3) 1.0240(2) 0.0458(9) Uani 1 1 d . . . A 1
H4'5 H 0.4941 0.7843 1.0365 0.055 Uiso 1 1 calc R U . A 1
H4'6 H 0.5630 0.6788 1.0674 0.055 Uiso 1 1 calc R U . A 1
C5'A C 0.6735(5) 0.7018(3) 0.9703(2) 0.0420(9) Uani 1 1 d . . . A 1
H5'5 H 0.7494 0.7175 0.9922 0.050 Uiso 1 1 calc R U . A 1
H5'6 H 0.6483 0.7462 0.9300 0.050 Uiso 1 1 calc R U . A 1
C6'A C 0.7392(4) 0.5987(3) 0.9427(2) 0.0403(8) Uani 1 1 d . . . A 1
H6'1 H 0.8240 0.5948 0.9061 0.048 Uiso 1 1 calc R U . A 1
H6'2 H 0.7762 0.5549 0.9819 0.048 Uiso 1 1 calc R U . A 1
C5A C 0.8302(5) 0.4449(3) 0.8303(2) 0.0492(10) Uani 1 1 d . . . A 1
H5A1 H 0.9061 0.4601 0.8516 0.059 Uiso 1 1 calc R U . A 1
H5A2 H 0.8662 0.3779 0.8171 0.059 Uiso 1 1 calc R U . A 1
H5A3 H 0.8078 0.4852 0.7882 0.059 Uiso 1 1 calc R U . A 1
C4A C 0.6900(4) 0.4632(2) 0.88348(19) 0.0374(8) Uani 1 1 d . . . A 1
H4A H 0.7142 0.4189 0.9247 0.045 Uiso 1 1 calc R U . A 1
N2A N 0.5775(4) 0.4401(2) 0.85057(16) 0.0374(7) Uani 1 1 d . . . A 1
H1A H 0.5166 0.4863 0.8282 0.045 Uiso 1 1 calc R U . A 1
C3A C 0.5608(4) 0.3542(2) 0.85202(16) 0.0277(7) Uani 1 1 d . . . A 1
O2A O 0.6310(3) 0.28613(15) 0.88479(12) 0.0326(5) Uani 1 1 d . . . A 1
C2A C 0.4474(4) 0.3459(2) 0.80768(16) 0.0290(7) Uani 1 1 d . . . A 1
H2A1 H 0.3476 0.3840 0.8289 0.035 Uiso 1 1 calc R U . A 1
H2A2 H 0.4661 0.3719 0.7598 0.035 Uiso 1 1 calc R U . A 1
N1A N 0.4537(3) 0.24767(18) 0.80310(13) 0.0270(6) Uani 1 1 d . . . A 1
H2A H 0.5067 0.2043 0.8305 0.032 Uiso 1 1 calc R U . A 1
C1A C 0.3800(4) 0.2214(2) 0.75765(15) 0.0261(7) Uani 1 1 d . . . A 1
O1A O 0.3080(3) 0.28032(16) 0.71884(12) 0.0339(5) Uani 1 1 d . . . A 1
C10A C 0.3842(4) 0.1166(2) 0.75496(16) 0.0254(7) Uani 1 1 d . . . A 1
C11A C 0.4633(3) 0.0708(2) 0.68260(15) 0.0258(6) Uani 1 1 d . . . A 1
C12A C 0.5142(4) 0.1205(3) 0.62806(17) 0.0348(8) Uani 1 1 d . . . A 1
H12A H 0.4975 0.1865 0.6324 0.042 Uiso 1 1 calc R U . A 1
C13A C 0.5912(5) 0.0742(3) 0.56547(18) 0.0417(9) Uani 1 1 d . . . A 1
H13A H 0.6267 0.1099 0.5285 0.050 Uiso 1 1 calc R U . A 1
C14A C 0.6168(4) -0.0219(3) 0.55615(17) 0.0373(8) Uani 1 1 d . . . A 1
H14A H 0.6687 -0.0518 0.5135 0.045 Uiso 1 1 calc R U . A 1
C15A C 0.5659(4) -0.0721(3) 0.60940(18) 0.0317(8) Uani 1 1 d . . . A 1
H15A H 0.5812 -0.1379 0.6044 0.038 Uiso 1 1 calc R U . A 1
C16A C 0.4900(4) -0.0255(2) 0.67241(16) 0.0290(7) Uani 1 1 d . . . A 1
H16A H 0.4556 -0.0616 0.7094 0.035 Uiso 1 1 calc R U . A 1
C21A C 0.2194(4) 0.1239(2) 0.76707(15) 0.0258(6) Uani 1 1 d . . . A 1
C22A C 0.1295(4) 0.1750(2) 0.82646(17) 0.0308(7) Uani 1 1 d . . . A 1
H22A H 0.1727 0.2024 0.8573 0.037 Uiso 1 1 calc R U . A 1
C23A C -0.0188(4) 0.1855(2) 0.84006(18) 0.0354(8) Uani 1 1 d . . . A 1
H23A H -0.0774 0.2197 0.8799 0.042 Uiso 1 1 calc R U . A 1
C24A C -0.0817(4) 0.1452(3) 0.7945(2) 0.0396(8) Uani 1 1 d . . . A 1
H24A H -0.1837 0.1518 0.8034 0.048 Uiso 1 1 calc R U . A 1
C25A C 0.0043(4) 0.0953(3) 0.7359(2) 0.0409(9) Uani 1 1 d . . . A 1
H25A H -0.0400 0.0683 0.7053 0.049 Uiso 1 1 calc R U . A 1
C26A C 0.1536(4) 0.0844(2) 0.72157(17) 0.0312(7) Uani 1 1 d . . . A 1
H26A H 0.2109 0.0505 0.6813 0.037 Uiso 1 1 calc R U . A 1
C31A C 0.4712(4) 0.0547(2) 0.81118(15) 0.0260(7) Uani 1 1 d . . . A 1
C32A C 0.6233(4) 0.0369(2) 0.80403(17) 0.0302(7) Uani 1 1 d . . . A 1
H32A H 0.6697 0.0634 0.7648 0.036 Uiso 1 1 calc R U . A 1
C33A C 0.7072(4) -0.0180(2) 0.85260(18) 0.0357(8) Uani 1 1 d . . . A 1
H33A H 0.8105 -0.0288 0.8474 0.043 Uiso 1 1 calc R U . A 1
C34A C 0.6410(5) -0.0570(3) 0.90855(18) 0.0385(9) Uani 1 1 d . . . A 1
H34A H 0.6979 -0.0942 0.9429 0.046 Uiso 1 1 calc R U . A 1
C35A C 0.4901(4) -0.0421(2) 0.91517(17) 0.0355(8) Uani 1 1 d . . . A 1
H35A H 0.4449 -0.0709 0.9533 0.043 Uiso 1 1 calc R U . A 1
C36A C 0.4056(4) 0.0143(2) 0.86688(16) 0.0295(7) Uani 1 1 d . . . A 1
H36A H 0.3023 0.0251 0.8722 0.035 Uiso 1 1 calc R U . A 1
C1'B C -0.0859(5) 0.3858(3) 0.57712(19) 0.0435(9) Uani 1 1 d . . . B 1
H1'B H -0.1373 0.4483 0.6005 0.052 Uiso 1 1 calc R U . B 1
C3'B C -0.2794(6) 0.3282(5) 0.6475(3) 0.0766(15) Uani 1 1 d . . . B 1
H3'3 H -0.2949 0.2764 0.6794 0.092 Uiso 1 1 calc R U . B 1
H3'4 H -0.3240 0.3888 0.6729 0.092 Uiso 1 1 calc R U . B 1
C2'B C -0.1145(5) 0.3106(3) 0.6272(2) 0.0559(11) Uani 1 1 d . . . B 1
H2'3 H -0.0682 0.3097 0.6702 0.067 Uiso 1 1 calc R U . B 1
H2'4 H -0.0689 0.2476 0.6051 0.067 Uiso 1 1 calc R U . B 1
C4'B C -0.3546(7) 0.3327(5) 0.5822(3) 0.0770(15) Uani 1 1 d . . . B 1
H4'1 H -0.3176 0.2698 0.5596 0.092 Uiso 1 1 calc R U . B 1
H4'2 H -0.4622 0.3482 0.5960 0.092 Uiso 1 1 calc R U . B 1
C5'B C -0.3252(7) 0.4057(4) 0.5313(3) 0.0759(15) Uani 1 1 d . . . B 1
H5'3 H -0.3711 0.4694 0.5522 0.091 Uiso 1 1 calc R U . B 1
H5'4 H -0.3705 0.4050 0.4883 0.091 Uiso 1 1 calc R U . B 1
C6'B C -0.1589(6) 0.3872(4) 0.5115(2) 0.0594(11) Uani 1 1 d . . . B 1
H6'5 H -0.1138 0.3254 0.4876 0.071 Uiso 1 1 calc R U . B 1
H6'6 H -0.1423 0.4376 0.4784 0.071 Uiso 1 1 calc R U . B 1
C5B C 0.1827(6) 0.2828(3) 0.5309(2) 0.0607(13) Uani 1 1 d . . . B 1
H5B1 H 0.1454 0.2658 0.4904 0.073 Uiso 1 1 calc R U . B 1
H5B2 H 0.2814 0.2877 0.5161 0.073 Uiso 1 1 calc R U . B 1
H5B3 H 0.1879 0.2337 0.5679 0.073 Uiso 1 1 calc R U . B 1
C4B C 0.0791(5) 0.3781(3) 0.55916(18) 0.0374(8) Uani 1 1 d . . . B 1
H4B H 0.0842 0.4267 0.5212 0.045 Uiso 1 1 calc R U . B 1
N2B N 0.1337(4) 0.4049(2) 0.62017(14) 0.0361(7) Uani 1 1 d . . . B 1
H2B H 0.1852 0.3587 0.6462 0.043 Uiso 1 1 calc R U . B 1
C3B C 0.1105(4) 0.4942(2) 0.63886(17) 0.0322(7) Uani 1 1 d . . . B 1
O2B O 0.0407(3) 0.56465(17) 0.60771(12) 0.0381(6) Uani 1 1 d . . . B 1
C2B C 0.1776(5) 0.5055(2) 0.70372(19) 0.0395(9) Uani 1 1 d . . . B 1
H2B1 H 0.1233 0.4853 0.7462 0.047 Uiso 1 1 calc R U . B 1
H2B2 H 0.2815 0.4638 0.6998 0.047 Uiso 1 1 calc R U . B 1
N1B N 0.1717(3) 0.60321(19) 0.71134(14) 0.0322(6) Uani 1 1 d . . . B 1
H1B H 0.1156 0.6485 0.6863 0.039 Uiso 1 1 calc R U . B 1
C1B C 0.2499(4) 0.6260(2) 0.75573(17) 0.0301(7) Uani 1 1 d . . . B 1
O1B O 0.3243(3) 0.56540(16) 0.79236(13) 0.0388(6) Uani 1 1 d . . . B 1
C10B C 0.2487(4) 0.7304(2) 0.76001(17) 0.0276(7) Uani 1 1 d . . . B 1
C11B C 0.1750(4) 0.7719(2) 0.83449(16) 0.0276(7) Uani 1 1 d . . . B 1
C12B C 0.1218(4) 0.7213(3) 0.88760(17) 0.0329(7) Uani 1 1 d . . . B 1
H12B H 0.1348 0.6562 0.8812 0.039 Uiso 1 1 calc R U . B 1
C13B C 0.0482(4) 0.7646(3) 0.95172(18) 0.0393(8) Uani 1 1 d . . . B 1
H13B H 0.0122 0.7276 0.9875 0.047 Uiso 1 1 calc R U . B 1
C14B C 0.0264(4) 0.8596(3) 0.96420(18) 0.0381(8) Uani 1 1 d . . . B 1
H14B H -0.0235 0.8877 1.0077 0.046 Uiso 1 1 calc R U . B 1
C15B C 0.0793(5) 0.9114(3) 0.91179(19) 0.0372(8) Uani 1 1 d . . . B 1
H15B H 0.0675 0.9762 0.9189 0.045 Uiso 1 1 calc R U . B 1
C16B C 0.1508(4) 0.8687(2) 0.84764(17) 0.0320(7) Uani 1 1 d . . . B 1
H16B H 0.1843 0.9063 0.8115 0.038 Uiso 1 1 calc R U . B 1
C21B C 0.4143(4) 0.7215(2) 0.74419(17) 0.0291(7) Uani 1 1 d . . . B 1
C22B C 0.4997(4) 0.6668(3) 0.6854(2) 0.0396(8) Uani 1 1 d . . . B 1
H22B H 0.4536 0.6373 0.6575 0.048 Uiso 1 1 calc R U . B 1
C23B C 0.6482(4) 0.6555(3) 0.6680(2) 0.0432(9) Uani 1 1 d . . . B 1
H23B H 0.7034 0.6188 0.6286 0.052 Uiso 1 1 calc R U . B 1
C24B C 0.7162(4) 0.6990(3) 0.7092(2) 0.0406(8) Uani 1 1 d . . . B 1
H24B H 0.8183 0.6912 0.6981 0.049 Uiso 1 1 calc R U . B 1
C25B C 0.6338(4) 0.7537(3) 0.7666(2) 0.0371(8) Uani 1 1 d . . . B 1
H25B H 0.6803 0.7839 0.7937 0.045 Uiso 1 1 calc R U . B 1
C26B C 0.4834(4) 0.7647(2) 0.78472(17) 0.0319(7) Uani 1 1 d . . . B 1
H26B H 0.4289 0.8013 0.8243 0.038 Uiso 1 1 calc R U . B 1
C31B C 0.1581(4) 0.7946(2) 0.70665(15) 0.0266(6) Uani 1 1 d . . . B 1
C32B C 0.0048(4) 0.8165(2) 0.71700(18) 0.0320(7) Uani 1 1 d . . . B 1
H32B H -0.0402 0.7913 0.7574 0.038 Uiso 1 1 calc R U . B 1
C33B C -0.0825(4) 0.8734(2) 0.67034(18) 0.0356(8) Uani 1 1 d . . . B 1
H33B H -0.1864 0.8861 0.6777 0.043 Uiso 1 1 calc R U . B 1
C34B C -0.0181(5) 0.9114(3) 0.61317(19) 0.0379(9) Uani 1 1 d . . . B 1
H34B H -0.0771 0.9508 0.5804 0.045 Uiso 1 1 calc R U . B 1
C35B C 0.1326(4) 0.8927(2) 0.60313(18) 0.0373(9) Uani 1 1 d . . . B 1
H35B H 0.1763 0.9204 0.5637 0.045 Uiso 1 1 calc R U . B 1
C36B C 0.2209(4) 0.8344(2) 0.64925(17) 0.0326(7) Uani 1 1 d . . . B 1
H36B H 0.3247 0.8218 0.6414 0.039 Uiso 1 1 calc R U . B 1
C1'C C 0.0527(7) 0.6613(4) 0.4167(4) 0.0374(14) Uani 0.6 1 d . . P C 1
H1'C H 0.0585 0.7131 0.3816 0.045 Uiso 0.6 1 calc R U P C 1
C2'C C 0.0266(8) 0.5801(5) 0.3766(4) 0.0428(17) Uani 0.6 1 d . . P C 1
H2'7 H 0.1050 0.5602 0.3361 0.051 Uiso 0.6 1 calc R U P C 1
H2'8 H 0.0343 0.5244 0.4087 0.051 Uiso 0.6 1 calc R U P C 1
C3'C C -0.1207(10) 0.6105(6) 0.3503(5) 0.064(2) Uani 0.6 1 d . . P C 1
H3'7 H -0.1347 0.5547 0.3304 0.077 Uiso 0.6 1 calc R U P C 1
H3'8 H -0.1211 0.6580 0.3117 0.077 Uiso 0.6 1 calc R U P C 1
C4'C C -0.2490(9) 0.6528(6) 0.4063(5) 0.067(2) Uani 0.6 1 d . . P C 1
H4'7 H -0.2596 0.6027 0.4412 0.080 Uiso 0.6 1 calc R U P C 1
H4'8 H -0.3411 0.6775 0.3843 0.080 Uiso 0.6 1 calc R U P C 1
C5'C C -0.2257(9) 0.7340(6) 0.4440(5) 0.065(2) Uani 0.6 1 d . . P C 1
H5'7 H -0.2300 0.7881 0.4106 0.078 Uiso 0.6 1 calc R U P C 1
H5'8 H -0.3063 0.7562 0.4833 0.078 Uiso 0.6 1 calc R U P C 1
C6'C C -0.0793(8) 0.7031(5) 0.4727(3) 0.0512(17) Uani 0.6 1 d . . P C 1
H6'7 H -0.0805 0.6549 0.5106 0.061 Uiso 0.6 1 calc R U P C 1
H6'8 H -0.0666 0.7585 0.4938 0.061 Uiso 0.6 1 calc R U P C 1
C5C C 0.2332(9) 0.6928(6) 0.4911(4) 0.0510(18) Uani 0.6 1 d . . P C 1
H5C1 H 0.1506 0.7148 0.5287 0.061 Uiso 0.6 1 calc R U P C 1
H5C2 H 0.3241 0.6612 0.5120 0.061 Uiso 0.6 1 calc R U P C 1
H5C3 H 0.2443 0.7473 0.4622 0.061 Uiso 0.6 1 calc R U P C 1
C4C C 0.2022(9) 0.6210(6) 0.4441(4) 0.0343(18) Uani 0.6 1 d . . P C 1
H4C H 0.1995 0.5643 0.4745 0.041 Uiso 0.6 1 calc R U P C 1
N2C N 0.3292(4) 0.5878(2) 0.38684(16) 0.0404(7) Uani 1 1 d . . . C 1
H2C H 0.3564 0.6329 0.3627 0.049 Uiso 1 1 calc R U . C 1
C3C C 0.4072(4) 0.4980(2) 0.36748(18) 0.0341(7) Uani 1 1 d . . . C 1
O2C O 0.3926(3) 0.42727(18) 0.39756(13) 0.0459(6) Uani 1 1 d . . . C 1
C2C C 0.5184(4) 0.4897(3) 0.3015(2) 0.0434(9) Uani 1 1 d . . . C 1
H2C1 H 0.4651 0.5118 0.2600 0.052 Uiso 1 1 calc R U . C 1
H2C2 H 0.5788 0.5311 0.3056 0.052 Uiso 1 1 calc R U . C 1
N1C N 0.6145(3) 0.3920(2) 0.29115(15) 0.0347(6) Uani 1 1 d . . . C 1
H1C H 0.5911 0.3460 0.3159 0.042 Uiso 1 1 calc R U . C 1
C1C C 0.7380(4) 0.3705(2) 0.24469(17) 0.0288(7) Uani 1 1 d . . . C 1
O1C O 0.7702(3) 0.43221(16) 0.20819(13) 0.0375(6) Uani 1 1 d . . . C 1
C10C C 0.8435(4) 0.2661(2) 0.23838(16) 0.0267(7) Uani 1 1 d . . . C 1
C11C C 0.8523(4) 0.2267(2) 0.16349(16) 0.0280(7) Uani 1 1 d . . . C 1
C12C C 0.7761(4) 0.2779(3) 0.11121(17) 0.0338(7) Uani 1 1 d . . . C 1
H12C H 0.7199 0.3429 0.1181 0.041 Uiso 1 1 calc R U . C 1
C13C C 0.7809(4) 0.2344(3) 0.04693(19) 0.0410(9) Uani 1 1 d . . . C 1
H13C H 0.7256 0.2711 0.0119 0.049 Uiso 1 1 calc R U . C 1
C14C C 0.8628(5) 0.1406(3) 0.03324(18) 0.0431(9) Uani 1 1 d . . . C 1
H14C H 0.8653 0.1132 -0.0105 0.052 Uiso 1 1 calc R U . C 1
C15C C 0.9402(5) 0.0886(3) 0.08471(18) 0.0378(8) Uani 1 1 d . . . C 1
H15C H 0.9987 0.0242 0.0768 0.045 Uiso 1 1 calc R U . C 1
C16C C 0.9332(4) 0.1306(2) 0.14914(17) 0.0317(7) Uani 1 1 d . . . C 1
H16C H 0.9852 0.0926 0.1847 0.038 Uiso 1 1 calc R U . C 1
C21C C 0.9918(4) 0.2739(2) 0.25426(16) 0.0285(7) Uani 1 1 d . . . C 1
C22C C 0.9903(4) 0.3270(3) 0.31348(19) 0.0375(8) Uani 1 1 d . . . C 1
H22C H 0.8994 0.3560 0.3419 0.045 Uiso 1 1 calc R U . C 1
C23C C 1.1190(4) 0.3376(3) 0.3307(2) 0.0402(8) Uani 1 1 d . . . C 1
H23C H 1.1160 0.3741 0.3701 0.048 Uiso 1 1 calc R U . C 1
C24C C 1.2535(4) 0.2938(3) 0.28913(19) 0.0375(8) Uani 1 1 d . . . C 1
H24C H 1.3423 0.3001 0.3005 0.045 Uiso 1 1 calc R U . C 1
C25C C 1.2565(4) 0.2406(3) 0.23067(18) 0.0339(8) Uani 1 1 d . . . C 1
H25C H 1.3478 0.2108 0.2028 0.041 Uiso 1 1 calc R U . C 1
C26C C 1.1274(4) 0.2311(2) 0.21320(16) 0.0284(7) Uani 1 1 d . . . C 1
H26C H 1.1309 0.1954 0.1733 0.034 Uiso 1 1 calc R U . C 1
C31C C 0.7868(4) 0.2004(2) 0.29070(16) 0.0268(7) Uani 1 1 d . . . C 1
C32C C 0.6594(4) 0.1803(2) 0.27900(17) 0.0299(7) Uani 1 1 d . . . C 1
H32C H 0.6120 0.2078 0.2391 0.036 Uiso 1 1 calc R U . C 1
C33C C 0.6025(4) 0.1226(2) 0.32327(17) 0.0330(7) Uani 1 1 d . . . C 1
H33C H 0.5152 0.1109 0.3151 0.040 Uiso 1 1 calc R U . C 1
C34C C 0.6733(5) 0.0813(3) 0.38007(18) 0.0362(8) Uani 1 1 d . . . C 1
H34C H 0.6352 0.0405 0.4115 0.043 Uiso 1 1 calc R U . C 1
C35C C 0.8000(4) 0.0991(3) 0.39147(18) 0.0370(9) Uani 1 1 d . . . C 1
H35C H 0.8490 0.0693 0.4304 0.044 Uiso 1 1 calc R U . C 1
C36C C 0.8560(4) 0.1586(2) 0.34777(16) 0.0309(7) Uani 1 1 d . . . C 1
H36C H 0.9422 0.1710 0.3568 0.037 Uiso 1 1 calc R U . C 1
C1'D C 1.1413(4) 0.4286(2) 0.08737(18) 0.0331(7) Uani 1 1 d . . . D 1
H1'D H 1.1315 0.3860 0.1289 0.040 Uiso 1 1 calc R U . D 1
C2'D C 1.0478(4) 0.4128(3) 0.03379(19) 0.0420(9) Uani 1 1 d . . . D 1
H2'1 H 1.0520 0.4563 -0.0071 0.050 Uiso 1 1 calc R U . D 1
H2'2 H 0.9438 0.4296 0.0558 0.050 Uiso 1 1 calc R U . D 1
C3'D C 1.0980(4) 0.3097(3) 0.0073(2) 0.0440(9) Uani 1 1 d . . . D 1
H3'1 H 1.0820 0.2667 0.0469 0.053 Uiso 1 1 calc R U . D 1
H3'2 H 1.0375 0.3058 -0.0292 0.053 Uiso 1 1 calc R U . D 1
C4'D C 1.2620(4) 0.2771(3) -0.02369(19) 0.0437(9) Uani 1 1 d . . . D 1
H4'3 H 1.2938 0.2088 -0.0353 0.052 Uiso 1 1 calc R U . D 1
H4'4 H 1.2758 0.3135 -0.0677 0.052 Uiso 1 1 calc R U . D 1
C5'D C 1.3559(4) 0.2922(3) 0.02879(19) 0.0388(8) Uani 1 1 d . . . D 1
H5'1 H 1.4596 0.2757 0.0064 0.047 Uiso 1 1 calc R U . D 1
H5'2 H 1.3527 0.2486 0.0697 0.047 Uiso 1 1 calc R U . D 1
C6'D C 1.3051(4) 0.3956(3) 0.0553(2) 0.0390(8) Uani 1 1 d . . . D 1
H6'3 H 1.3665 0.3998 0.0913 0.047 Uiso 1 1 calc R U . D 1
H6'4 H 1.3199 0.4387 0.0155 0.047 Uiso 1 1 calc R U . D 1
C5D C 1.1828(5) 0.5495(3) 0.1669(2) 0.0509(10) Uani 1 1 d . . . D 1
H5D1 H 1.2853 0.5342 0.1448 0.061 Uiso 1 1 calc R U . D 1
H5D2 H 1.1452 0.6165 0.1802 0.061 Uiso 1 1 calc R U . D 1
H5D3 H 1.1780 0.5092 0.2091 0.061 Uiso 1 1 calc R U . D 1
C4D C 1.0884(4) 0.5316(2) 0.1147(2) 0.0394(8) Uani 1 1 d . . . D 1
H4D H 1.0905 0.5757 0.0733 0.047 Uiso 1 1 calc R U . D 1
N2D N 0.9353(3) 0.5550(2) 0.14902(17) 0.0412(7) Uani 1 1 d . . . D 1
H2D H 0.9076 0.5086 0.1707 0.049 Uiso 1 1 calc R U . D 1
C3D C 0.8350(4) 0.6417(2) 0.14967(16) 0.0298(7) Uani 1 1 d . . . D 1
O2D O 0.8539(3) 0.70981(15) 0.11741(12) 0.0329(5) Uani 1 1 d . . . D 1
C2D C 0.6890(4) 0.6498(2) 0.19581(18) 0.0325(7) Uani 1 1 d . . . D 1
H2D1 H 0.6381 0.6117 0.1754 0.039 Uiso 1 1 calc R U . D 1
H2D2 H 0.7089 0.6237 0.2435 0.039 Uiso 1 1 calc R U . D 1
N1D N 0.5941(3) 0.74783(18) 0.20124(13) 0.0281(6) Uani 1 1 d . . . D 1
H1D H 0.6178 0.7914 0.1735 0.034 Uiso 1 1 calc R U . D 1
C1D C 0.4707(3) 0.7736(2) 0.24765(15) 0.0261(7) Uani 1 1 d . . . D 1
O1D O 0.4364(3) 0.71544(15) 0.28721(11) 0.0323(5) Uani 1 1 d . . . D 1
C10D C 0.3666(4) 0.8789(2) 0.24973(16) 0.0248(7) Uani 1 1 d . . . D 1
C11D C 0.3509(3) 0.9252(2) 0.32260(15) 0.0258(6) Uani 1 1 d . . . D 1
C12D C 0.4071(4) 0.8756(2) 0.38044(17) 0.0316(7) Uani 1 1 d . . . D 1
H12D H 0.4568 0.8091 0.3777 0.038 Uiso 1 1 calc R U . D 1
C13D C 0.3912(4) 0.9231(3) 0.44429(17) 0.0383(8) Uani 1 1 d . . . D 1
H13D H 0.4312 0.8872 0.4837 0.046 Uiso 1 1 calc R U . D 1
C14D C 0.3196(4) 1.0199(3) 0.45148(17) 0.0362(8) Uani 1 1 d . . . D 1
H14D H 0.3107 1.0505 0.4946 0.043 Uiso 1 1 calc R U . D 1
C15D C 0.2619(5) 1.0699(3) 0.39394(19) 0.0332(8) Uani 1 1 d . . . D 1
H15D H 0.2104 1.1361 0.3971 0.040 Uiso 1 1 calc R U . D 1
C16D C 0.2790(4) 1.0233(2) 0.33048(17) 0.0296(7) Uani 1 1 d . . . D 1
H16D H 0.2401 1.0596 0.2911 0.035 Uiso 1 1 calc R U . D 1
C21D C 0.2185(4) 0.8698(2) 0.23428(16) 0.0258(6) Uani 1 1 d . . . D 1
C22D C 0.2187(4) 0.8165(2) 0.17557(17) 0.0337(7) Uani 1 1 d . . . D 1
H22D H 0.3096 0.7862 0.1476 0.040 Uiso 1 1 calc R U . D 1
C23D C 0.0908(4) 0.8076(2) 0.15815(18) 0.0361(8) Uani 1 1 d . . . D 1
H23D H 0.0932 0.7716 0.1186 0.043 Uiso 1 1 calc R U . D 1
C24D C -0.0413(4) 0.8517(3) 0.1989(3) 0.0511(11) Uani 1 1 d . . . D 1
H24D H -0.1302 0.8456 0.1873 0.061 Uiso 1 1 calc R U . D 1
C25D C -0.0452(5) 0.9050(4) 0.2567(3) 0.0666(15) Uani 1 1 d . . . D 1
H25D H -0.1370 0.9362 0.2837 0.080 Uiso 1 1 calc R U . D 1
C26D C 0.0852(4) 0.9130(3) 0.2755(2) 0.0433(9) Uani 1 1 d . . . D 1
H26D H 0.0825 0.9475 0.3160 0.052 Uiso 1 1 calc R U . D 1
C31D C 0.4244(3) 0.9399(2) 0.19401(15) 0.0241(6) Uani 1 1 d . . . D 1
C32D C 0.5547(4) 0.9585(2) 0.20164(17) 0.0296(7) Uani 1 1 d . . . D 1
H32D H 0.6043 0.9329 0.2413 0.035 Uiso 1 1 calc R U . D 1
C33D C 0.6117(4) 1.0131(2) 0.15286(18) 0.0355(8) Uani 1 1 d . . . D 1
H33D H 0.7016 1.0235 0.1581 0.043 Uiso 1 1 calc R U . D 1
C34D C 0.5388(4) 1.0521(3) 0.09695(18) 0.0369(8) Uani 1 1 d . . . D 1
H34D H 0.5784 1.0891 0.0626 0.044 Uiso 1 1 calc R U . D 1
C35D C 0.4074(4) 1.0378(2) 0.09017(17) 0.0354(8) Uani 1 1 d . . . D 1
H35D H 0.3550 1.0672 0.0521 0.042 Uiso 1 1 calc R U . D 1
C36D C 0.3510(4) 0.9813(2) 0.13805(17) 0.0311(7) Uani 1 1 d . . . D 1
H36D H 0.2613 0.9710 0.1323 0.037 Uiso 1 1 calc R U . D 1
C5C' C 0.3045(18) 0.6545(11) 0.5033(7) 0.061(3) Uani 0.4 1 d . U P E 2
H5C4 H 0.4072 0.6166 0.5071 0.073 Uiso 0.4 1 calc R U P E 2
H5C5 H 0.3008 0.7173 0.4830 0.073 Uiso 0.4 1 calc R U P E 2
H5C6 H 0.2471 0.6620 0.5502 0.073 Uiso 0.4 1 calc R U P E 2
C4C' C 0.2413(19) 0.6055(13) 0.4570(8) 0.044(3) Uani 0.4 1 d . U P E 2
H4C' H 0.2472 0.5415 0.4786 0.053 Uiso 0.4 1 d R U P E 2
C1' C 0.0843(16) 0.6559(9) 0.4466(7) 0.045(3) Uani 0.4 1 d . U P E 2
H1' H 0.0252 0.6633 0.4944 0.054 Uiso 0.4 1 calc R U P E 2
C2' C 0.0206(16) 0.5987(11) 0.4024(7) 0.052(3) Uani 0.4 1 d . U P E 2
H2'9 H 0.0774 0.5907 0.3547 0.063 Uiso 0.4 1 calc R U P E 2
H2'X H 0.0372 0.5345 0.4241 0.063 Uiso 0.4 1 calc R U P E 2
C3' C -0.142(2) 0.6412(13) 0.3945(9) 0.083(3) Uani 0.4 1 d . U P E 2
H3'9 H -0.1726 0.5981 0.3674 0.099 Uiso 0.4 1 calc R U P E 2
H3'X H -0.2017 0.6497 0.4415 0.099 Uiso 0.4 1 calc R U P E 2
C4' C -0.166(2) 0.7334(12) 0.3577(8) 0.087(3) Uani 0.4 1 d . U P E 2
H4'9 H -0.2720 0.7629 0.3522 0.104 Uiso 0.4 1 calc R U P E 2
H4'X H -0.1083 0.7253 0.3103 0.104 Uiso 0.4 1 calc R U P E 2
C5' C -0.1154(16) 0.7977(10) 0.4039(7) 0.073(3) Uani 0.4 1 d . U P E 2
H5'9 H -0.1336 0.8616 0.3815 0.087 Uiso 0.4 1 calc R U P E 2
H5'X H -0.1749 0.8052 0.4509 0.087 Uiso 0.4 1 calc R U P E 2
C6' C 0.0515(12) 0.7546(8) 0.4128(5) 0.050(2) Uani 0.4 1 d . U P E 2
H6'9 H 0.1117 0.7508 0.3662 0.060 Uiso 0.4 1 calc R U P E 2
H6'X H 0.0786 0.7966 0.4426 0.060 Uiso 0.4 1 calc R U P E 2


_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'A C2'A 1.532(5) . ?
C1'A C6'A 1.542(5) . ?
C1'A C4A 1.557(5) . ?
C1'A H1'A 1.0000 . ?
C2'A C3'A 1.544(6) . ?
C2'A H2'5 0.9900 . ?
C2'A H2'6 0.9900 . ?
C3'A C4'A 1.541(6) . ?
C3'A H3'5 0.9900 . ?
C3'A H3'6 0.9900 . ?
C4'A C5'A 1.522(6) . ?
C4'A H4'5 0.9900 . ?
C4'A H4'6 0.9900 . ?
C5'A C6'A 1.552(5) . ?
C5'A H5'5 0.9900 . ?
C5'A H5'6 0.9900 . ?
C6'A H6'1 0.9900 . ?
C6'A H6'2 0.9900 . ?
C5A C4A 1.534(6) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C4A N2A 1.472(5) . ?
C4A H4A 1.0000 . ?
N2A C3A 1.337(4) . ?
N2A H1A 0.8800 . ?
C3A O2A 1.214(4) . ?
C3A C2A 1.519(5) . ?
C2A N1A 1.450(4) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
N1A C1A 1.350(4) . ?
N1A H2A 0.8800 . ?
C1A O1A 1.215(4) . ?
C1A C10A 1.549(4) . ?
C10A C31A 1.533(4) . ?
C10A C21A 1.546(5) . ?
C10A C11A 1.567(4) . ?
C11A C12A 1.369(4) . ?
C11A C16A 1.393(5) . ?
C12A C13A 1.409(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.357(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.415(5) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.406(5) . ?
C21A C22A 1.425(4) . ?
C22A C23A 1.379(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.396(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.394(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.371(5) . ?
C31A C32A 1.395(5) . ?
C32A C33A 1.371(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.366(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.390(6) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.379(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C1'B C2'B 1.498(5) . ?
C1'B C6'B 1.524(6) . ?
C1'B C4B 1.551(6) . ?
C1'B H1'B 1.0000 . ?
C3'B C4'B 1.522(8) . ?
C3'B C2'B 1.525(7) . ?
C3'B H3'3 0.9900 . ?
C3'B H3'4 0.9900 . ?
C2'B H2'3 0.9900 . ?
C2'B H2'4 0.9900 . ?
C4'B C5'B 1.483(7) . ?
C4'B H4'1 0.9900 . ?
C4'B H4'2 0.9900 . ?
C5'B C6'B 1.536(8) . ?
C5'B H5'3 0.9900 . ?
C5'B H5'4 0.9900 . ?
C6'B H6'5 0.9900 . ?
C6'B H6'6 0.9900 . ?
C5B C4B 1.526(6) . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C4B N2B 1.476(4) . ?
C4B H4B 1.0000 . ?
N2B C3B 1.337(4) . ?
N2B H2B 0.8800 . ?
C3B O2B 1.219(4) . ?
C3B C2B 1.525(5) . ?
C2B N1B 1.452(4) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
N1B C1B 1.341(4) . ?
N1B H1B 0.8800 . ?
C1B O1B 1.211(4) . ?
C1B C10B 1.557(4) . ?
C10B C31B 1.522(4) . ?
C10B C21B 1.549(5) . ?
C10B C11B 1.570(4) . ?
C11B C12B 1.369(5) . ?
C11B C16B 1.414(5) . ?
C12B C13B 1.409(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.391(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.370(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.403(5) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.398(5) . ?
C21B C22B 1.425(5) . ?
C22B C23B 1.383(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.401(6) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.397(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.403(5) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.376(5) . ?
C31B C32B 1.397(5) . ?
C32B C33B 1.373(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.367(6) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.378(6) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.379(5) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C1'C C4C 1.530(11) . ?
C1'C C6'C 1.532(9) . ?
C1'C C2'C 1.576(9) . ?
C1'C H1'C 1.0000 . ?
C2'C C3'C 1.498(11) . ?
C2'C H2'7 0.9900 . ?
C2'C H2'8 0.9900 . ?
C3'C C4'C 1.513(13) . ?
C3'C H3'7 0.9900 . ?
C3'C H3'8 0.9900 . ?
C4'C C5'C 1.539(12) . ?
C4'C H4'7 0.9900 . ?
C4'C H4'8 0.9900 . ?
C5'C C6'C 1.511(11) . ?
C5'C H5'7 0.9900 . ?
C5'C H5'8 0.9900 . ?
C6'C H6'7 0.9900 . ?
C6'C H6'8 0.9900 . ?
C5C C4C 1.566(10) . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
C4C N2C 1.499(8) . ?
C4C H4C 1.0000 . ?
N2C C3C 1.349(5) . ?
N2C H2C 0.8800 . ?
C3C O2C 1.206(4) . ?
C3C C2C 1.523(5) . ?
C2C N1C 1.456(4) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
N1C C1C 1.344(4) . ?
N1C H1C 0.8800 . ?
C1C O1C 1.213(4) . ?
C1C C10C 1.558(4) . ?
C10C C31C 1.525(4) . ?
C10C C21C 1.549(5) . ?
C10C C11C 1.566(4) . ?
C11C C12C 1.370(5) . ?
C11C C16C 1.412(5) . ?
C12C C13C 1.417(5) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.382(6) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.368(6) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.403(5) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C26C 1.404(5) . ?
C21C C22C 1.420(5) . ?
C22C C23C 1.391(5) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.404(6) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.404(5) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.389(5) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C31C C36C 1.373(5) . ?
C31C C32C 1.410(5) . ?
C32C C33C 1.357(5) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.374(5) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.382(6) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.367(5) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
C1'D C2'D 1.537(5) . ?
C1'D C6'D 1.543(5) . ?
C1'D C4D 1.549(5) . ?
C1'D H1'D 1.0000 . ?
C2'D C3'D 1.546(6) . ?
C2'D H2'1 0.9900 . ?
C2'D H2'2 0.9900 . ?
C3'D C4'D 1.539(5) . ?
C3'D H3'1 0.9900 . ?
C3'D H3'2 0.9900 . ?
C4'D C5'D 1.520(6) . ?
C4'D H4'3 0.9900 . ?
C4'D H4'4 0.9900 . ?
C5'D C6'D 1.550(5) . ?
C5'D H5'1 0.9900 . ?
C5'D H5'2 0.9900 . ?
C6'D H6'3 0.9900 . ?
C6'D H6'4 0.9900 . ?
C5D C4D 1.536(6) . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C4D N2D 1.470(5) . ?
C4D H4D 1.0000 . ?
N2D C3D 1.337(4) . ?
N2D H2D 0.8800 . ?
C3D O2D 1.205(4) . ?
C3D C2D 1.528(5) . ?
C2D N1D 1.449(4) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
N1D C1D 1.344(4) . ?
N1D H1D 0.8800 . ?
C1D O1D 1.211(4) . ?
C1D C10D 1.561(4) . ?
C10D C31D 1.522(4) . ?
C10D C21D 1.551(5) . ?
C10D C11D 1.564(4) . ?
C11D C12D 1.371(4) . ?
C11D C16D 1.404(4) . ?
C12D C13D 1.417(5) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.387(5) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.372(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.402(5) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C21D C26D 1.391(5) . ?
C21D C22D 1.418(4) . ?
C22D C23D 1.374(5) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.381(6) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.394(6) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.402(6) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C31D C36D 1.373(5) . ?
C31D C32D 1.402(5) . ?
C32D C33D 1.373(5) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.362(5) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.379(6) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.380(5) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C5C' C4C' 1.49(2) . ?
C5C' H5C4 0.9800 . ?
C5C' H5C5 0.9800 . ?
C5C' H5C6 0.9800 . ?
C4C' C1' 1.494(19) . ?
C4C' H4C' 1.0001 . ?
C1' C6' 1.520(16) . ?
C1' C2' 1.551(19) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.52(2) . ?
C2' H2'9 0.9900 . ?
C2' H2'X 0.9900 . ?
C3' C4' 1.47(2) . ?
C3' H3'9 0.9900 . ?
C3' H3'X 0.9900 . ?
C4' C5' 1.57(2) . ?
C4' H4'9 0.9900 . ?
C4' H4'X 0.9900 . ?
C5' C6' 1.560(18) . ?
C5' H5'9 0.9900 . ?
C5' H5'X 0.9900 . ?
C6' H6'9 0.9900 . ?
C6' H6'X 0.9900 . ?

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'A C1'A C6'A 109.2(3) . . ?
C2'A C1'A C4A 113.8(3) . . ?
C6'A C1'A C4A 112.6(3) . . ?
C2'A C1'A H1'A 107.0 . . ?
C6'A C1'A H1'A 107.0 . . ?
C4A C1'A H1'A 107.0 . . ?
C1'A C2'A C3'A 113.8(3) . . ?
C1'A C2'A H2'5 108.8 . . ?
C3'A C2'A H2'5 108.8 . . ?
C1'A C2'A H2'6 108.8 . . ?
C3'A C2'A H2'6 108.8 . . ?
H2'5 C2'A H2'6 107.7 . . ?
C4'A C3'A C2'A 111.7(3) . . ?
C4'A C3'A H3'5 109.3 . . ?
C2'A C3'A H3'5 109.3 . . ?
C4'A C3'A H3'6 109.3 . . ?
C2'A C3'A H3'6 109.3 . . ?
H3'5 C3'A H3'6 107.9 . . ?
C5'A C4'A C3'A 109.8(3) . . ?
C5'A C4'A H4'5 109.7 . . ?
C3'A C4'A H4'5 109.7 . . ?
C5'A C4'A H4'6 109.7 . . ?
C3'A C4'A H4'6 109.7 . . ?
H4'5 C4'A H4'6 108.2 . . ?
C4'A C5'A C6'A 113.1(3) . . ?
C4'A C5'A H5'5 109.0 . . ?
C6'A C5'A H5'5 109.0 . . ?
C4'A C5'A H5'6 109.0 . . ?
C6'A C5'A H5'6 109.0 . . ?
H5'5 C5'A H5'6 107.8 . . ?
C1'A C6'A C5'A 112.2(3) . . ?
C1'A C6'A H6'1 109.2 . . ?
C5'A C6'A H6'1 109.2 . . ?
C1'A C6'A H6'2 109.2 . . ?
C5'A C6'A H6'2 109.2 . . ?
H6'1 C6'A H6'2 107.9 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N2A C4A C5A 108.7(3) . . ?
N2A C4A C1'A 109.3(3) . . ?
C5A C4A C1'A 114.8(3) . . ?
N2A C4A H4A 108.0 . . ?
C5A C4A H4A 108.0 . . ?
C1'A C4A H4A 108.0 . . ?
C3A N2A C4A 124.9(3) . . ?
C3A N2A H1A 117.5 . . ?
C4A N2A H1A 117.5 . . ?
O2A C3A N2A 124.0(3) . . ?
O2A C3A C2A 121.1(3) . . ?
N2A C3A C2A 114.9(3) . . ?
N1A C2A C3A 111.1(3) . . ?
N1A C2A H2A1 109.4 . . ?
C3A C2A H2A1 109.4 . . ?
N1A C2A H2A2 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
C1A N1A C2A 121.4(3) . . ?
C1A N1A H2A 119.3 . . ?
C2A N1A H2A 119.3 . . ?
O1A C1A N1A 120.0(3) . . ?
O1A C1A C10A 119.3(3) . . ?
N1A C1A C10A 120.7(3) . . ?
C31A C10A C21A 112.5(3) . . ?
C31A C10A C1A 111.5(3) . . ?
C21A C10A C1A 103.4(3) . . ?
C31A C10A C11A 105.8(2) . . ?
C21A C10A C11A 112.2(3) . . ?
C1A C10A C11A 111.6(2) . . ?
C12A C11A C16A 116.8(3) . . ?
C12A C11A C10A 123.1(3) . . ?
C16A C11A C10A 120.1(3) . . ?
C11A C12A C13A 120.4(3) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C14A C13A C12A 122.0(3) . . ?
C14A C13A H13A 119.0 . . ?
C12A C13A H13A 119.0 . . ?
C15A C14A C13A 118.4(3) . . ?
C15A C14A H14A 120.8 . . ?
C13A C14A H14A 120.8 . . ?
C14A C15A C16A 119.4(3) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C11A C16A C15A 122.9(3) . . ?
C11A C16A H16A 118.5 . . ?
C15A C16A H16A 118.5 . . ?
C26A C21A C22A 118.6(3) . . ?
C26A C21A C10A 123.2(3) . . ?
C22A C21A C10A 118.1(3) . . ?
C23A C22A C21A 121.3(3) . . ?
C23A C22A H22A 119.3 . . ?
C21A C22A H22A 119.3 . . ?
C22A C23A C24A 119.1(3) . . ?
C22A C23A H23A 120.5 . . ?
C24A C23A H23A 120.5 . . ?
C25A C24A C23A 120.4(4) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C26A C25A C24A 121.1(3) . . ?
C26A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
C25A C26A C21A 119.5(3) . . ?
C25A C26A H26A 120.3 . . ?
C21A C26A H26A 120.3 . . ?
C36A C31A C32A 119.1(3) . . ?
C36A C31A C10A 122.4(3) . . ?
C32A C31A C10A 118.5(3) . . ?
C33A C32A C31A 121.2(3) . . ?
C33A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
C34A C33A C32A 119.5(4) . . ?
C34A C33A H33A 120.3 . . ?
C32A C33A H33A 120.3 . . ?
C33A C34A C35A 119.9(3) . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A H34A 120.1 . . ?
C36A C35A C34A 120.6(3) . . ?
C36A C35A H35A 119.7 . . ?
C34A C35A H35A 119.7 . . ?
C31A C36A C35A 119.7(3) . . ?
C31A C36A H36A 120.1 . . ?
C35A C36A H36A 120.1 . . ?
C2'B C1'B C6'B 108.9(3) . . ?
C2'B C1'B C4B 114.5(4) . . ?
C6'B C1'B C4B 112.4(3) . . ?
C2'B C1'B H1'B 106.9 . . ?
C6'B C1'B H1'B 106.9 . . ?
C4B C1'B H1'B 106.9 . . ?
C4'B C3'B C2'B 110.6(4) . . ?
C4'B C3'B H3'3 109.5 . . ?
C2'B C3'B H3'3 109.5 . . ?
C4'B C3'B H3'4 109.5 . . ?
C2'B C3'B H3'4 109.5 . . ?
H3'3 C3'B H3'4 108.1 . . ?
C1'B C2'B C3'B 111.3(4) . . ?
C1'B C2'B H2'3 109.4 . . ?
C3'B C2'B H2'3 109.4 . . ?
C1'B C2'B H2'4 109.4 . . ?
C3'B C2'B H2'4 109.4 . . ?
H2'3 C2'B H2'4 108.0 . . ?
C5'B C4'B C3'B 110.8(4) . . ?
C5'B C4'B H4'1 109.5 . . ?
C3'B C4'B H4'1 109.5 . . ?
C5'B C4'B H4'2 109.5 . . ?
C3'B C4'B H4'2 109.5 . . ?
H4'1 C4'B H4'2 108.1 . . ?
C4'B C5'B C6'B 111.2(5) . . ?
C4'B C5'B H5'3 109.4 . . ?
C6'B C5'B H5'3 109.4 . . ?
C4'B C5'B H5'4 109.4 . . ?
C6'B C5'B H5'4 109.4 . . ?
H5'3 C5'B H5'4 108.0 . . ?
C1'B C6'B C5'B 110.4(4) . . ?
C1'B C6'B H6'5 109.6 . . ?
C5'B C6'B H6'5 109.6 . . ?
C1'B C6'B H6'6 109.6 . . ?
C5'B C6'B H6'6 109.6 . . ?
H6'5 C6'B H6'6 108.1 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
N2B C4B C5B 110.2(3) . . ?
N2B C4B C1'B 110.5(3) . . ?
C5B C4B C1'B 116.0(3) . . ?
N2B C4B H4B 106.5 . . ?
C5B C4B H4B 106.5 . . ?
C1'B C4B H4B 106.5 . . ?
C3B N2B C4B 124.8(3) . . ?
C3B N2B H2B 117.6 . . ?
C4B N2B H2B 117.6 . . ?
O2B C3B N2B 124.3(3) . . ?
O2B C3B C2B 119.6(3) . . ?
N2B C3B C2B 116.0(3) . . ?
N1B C2B C3B 111.5(3) . . ?
N1B C2B H2B1 109.3 . . ?
C3B C2B H2B1 109.3 . . ?
N1B C2B H2B2 109.3 . . ?
C3B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 108.0 . . ?
C1B N1B C2B 121.4(3) . . ?
C1B N1B H1B 119.3 . . ?
C2B N1B H1B 119.3 . . ?
O1B C1B N1B 120.5(3) . . ?
O1B C1B C10B 119.0(3) . . ?
N1B C1B C10B 120.5(3) . . ?
C31B C10B C21B 112.2(3) . . ?
C31B C10B C1B 111.3(3) . . ?
C21B C10B C1B 103.1(3) . . ?
C31B C10B C11B 106.4(2) . . ?
C21B C10B C11B 113.5(3) . . ?
C1B C10B C11B 110.5(3) . . ?
C12B C11B C16B 116.4(3) . . ?
C12B C11B C10B 123.7(3) . . ?
C16B C11B C10B 119.8(3) . . ?
C11B C12B C13B 120.9(3) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C14B C13B C12B 122.1(3) . . ?
C14B C13B H13B 119.0 . . ?
C12B C13B H13B 119.0 . . ?
C15B C14B C13B 117.9(3) . . ?
C15B C14B H14B 121.0 . . ?
C13B C14B H14B 121.0 . . ?
C14B C15B C16B 120.0(3) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 122.7(3) . . ?
C15B C16B H16B 118.7 . . ?
C11B C16B H16B 118.7 . . ?
C26B C21B C22B 118.6(3) . . ?
C26B C21B C10B 123.1(3) . . ?
C22B C21B C10B 118.3(3) . . ?
C23B C22B C21B 121.6(3) . . ?
C23B C22B H22B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C22B C23B C24B 119.2(4) . . ?
C22B C23B H23B 120.4 . . ?
C24B C23B H23B 120.4 . . ?
C25B C24B C23B 120.0(3) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 121.0(4) . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C21B C26B C25B 119.6(3) . . ?
C21B C26B H26B 120.2 . . ?
C25B C26B H26B 120.2 . . ?
C36B C31B C32B 118.4(3) . . ?
C36B C31B C10B 122.5(3) . . ?
C32B C31B C10B 119.1(3) . . ?
C33B C32B C31B 121.7(3) . . ?
C33B C32B H32B 119.1 . . ?
C31B C32B H32B 119.1 . . ?
C34B C33B C32B 119.1(3) . . ?
C34B C33B H33B 120.5 . . ?
C32B C33B H33B 120.5 . . ?
C33B C34B C35B 119.9(3) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C36B 121.2(3) . . ?
C34B C35B H35B 119.4 . . ?
C36B C35B H35B 119.4 . . ?
C31B C36B C35B 119.7(3) . . ?
C31B C36B H36B 120.2 . . ?
C35B C36B H36B 120.2 . . ?
C4C C1'C C6'C 115.4(6) . . ?
C4C C1'C C2'C 108.2(5) . . ?
C6'C C1'C C2'C 109.8(6) . . ?
C4C C1'C H1'C 107.7 . . ?
C6'C C1'C H1'C 107.7 . . ?
C2'C C1'C H1'C 107.7 . . ?
C3'C C2'C C1'C 112.8(6) . . ?
C3'C C2'C H2'7 109.0 . . ?
C1'C C2'C H2'7 109.0 . . ?
C3'C C2'C H2'8 109.0 . . ?
C1'C C2'C H2'8 109.0 . . ?
H2'7 C2'C H2'8 107.8 . . ?
C2'C C3'C C4'C 113.8(7) . . ?
C2'C C3'C H3'7 108.8 . . ?
C4'C C3'C H3'7 108.8 . . ?
C2'C C3'C H3'8 108.8 . . ?
C4'C C3'C H3'8 108.8 . . ?
H3'7 C3'C H3'8 107.7 . . ?
C3'C C4'C C5'C 111.1(8) . . ?
C3'C C4'C H4'7 109.4 . . ?
C5'C C4'C H4'7 109.4 . . ?
C3'C C4'C H4'8 109.4 . . ?
C5'C C4'C H4'8 109.4 . . ?
H4'7 C4'C H4'8 108.0 . . ?
C6'C C5'C C4'C 111.9(6) . . ?
C6'C C5'C H5'7 109.2 . . ?
C4'C C5'C H5'7 109.2 . . ?
C6'C C5'C H5'8 109.2 . . ?
C4'C C5'C H5'8 109.2 . . ?
H5'7 C5'C H5'8 107.9 . . ?
C5'C C6'C C1'C 113.3(6) . . ?
C5'C C6'C H6'7 108.9 . . ?
C1'C C6'C H6'7 108.9 . . ?
C5'C C6'C H6'8 108.9 . . ?
C1'C C6'C H6'8 108.9 . . ?
H6'7 C6'C H6'8 107.7 . . ?
C4C C5C H5C1 109.5 . . ?
C4C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C4C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
N2C C4C C1'C 113.5(6) . . ?
N2C C4C C5C 109.0(6) . . ?
C1'C C4C C5C 112.6(7) . . ?
N2C C4C H4C 107.1 . . ?
C1'C C4C H4C 107.1 . . ?
C5C C4C H4C 107.1 . . ?
C3C N2C C4C 128.6(4) . . ?
C3C N2C H2C 115.7 . . ?
C4C N2C H2C 115.7 . . ?
O2C C3C N2C 125.0(3) . . ?
O2C C3C C2C 120.1(3) . . ?
N2C C3C C2C 114.9(3) . . ?
N1C C2C C3C 111.2(3) . . ?
N1C C2C H2C1 109.4 . . ?
C3C C2C H2C1 109.4 . . ?
N1C C2C H2C2 109.4 . . ?
C3C C2C H2C2 109.4 . . ?
H2C1 C2C H2C2 108.0 . . ?
C1C N1C C2C 121.6(3) . . ?
C1C N1C H1C 119.2 . . ?
C2C N1C H1C 119.2 . . ?
O1C C1C N1C 120.6(3) . . ?
O1C C1C C10C 119.2(3) . . ?
N1C C1C C10C 120.2(3) . . ?
C31C C10C C21C 112.3(3) . . ?
C31C C10C C1C 111.1(3) . . ?
C21C C10C C1C 103.1(3) . . ?
C31C C10C C11C 106.1(3) . . ?
C21C C10C C11C 113.4(3) . . ?
C1C C10C C11C 110.8(3) . . ?
C12C C11C C16C 116.3(3) . . ?
C12C C11C C10C 124.0(3) . . ?
C16C C11C C10C 119.4(3) . . ?
C11C C12C C13C 120.4(3) . . ?
C11C C12C H12C 119.8 . . ?
C13C C12C H12C 119.8 . . ?
C14C C13C C12C 122.6(3) . . ?
C14C C13C H13C 118.7 . . ?
C12C C13C H13C 118.7 . . ?
C15C C14C C13C 117.8(3) . . ?
C15C C14C H14C 121.1 . . ?
C13C C14C H14C 121.1 . . ?
C14C C15C C16C 119.9(4) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C C11C 123.0(3) . . ?
C15C C16C H16C 118.5 . . ?
C11C C16C H16C 118.5 . . ?
C26C C21C C22C 118.4(3) . . ?
C26C C21C C10C 123.4(3) . . ?
C22C C21C C10C 118.2(3) . . ?
C23C C22C C21C 121.4(3) . . ?
C23C C22C H22C 119.3 . . ?
C21C C22C H22C 119.3 . . ?
C22C C23C C24C 119.2(3) . . ?
C22C C23C H23C 120.4 . . ?
C24C C23C H23C 120.4 . . ?
C23C C24C C25C 119.9(3) . . ?
C23C C24C H24C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C26C C25C C24C 120.7(3) . . ?
C26C C25C H25C 119.7 . . ?
C24C C25C H25C 119.7 . . ?
C25C C26C C21C 120.3(3) . . ?
C25C C26C H26C 119.8 . . ?
C21C C26C H26C 119.8 . . ?
C36C C31C C32C 118.6(3) . . ?
C36C C31C C10C 123.0(3) . . ?
C32C C31C C10C 118.4(3) . . ?
C33C C32C C31C 121.7(3) . . ?
C33C C32C H32C 119.1 . . ?
C31C C32C H32C 119.1 . . ?
C32C C33C C34C 118.9(3) . . ?
C32C C33C H33C 120.6 . . ?
C34C C33C H33C 120.6 . . ?
C33C C34C C35C 120.0(3) . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 121.3(3) . . ?
C36C C35C H35C 119.3 . . ?
C34C C35C H35C 119.3 . . ?
C35C C36C C31C 119.5(3) . . ?
C35C C36C H36C 120.2 . . ?
C31C C36C H36C 120.2 . . ?
C2'D C1'D C6'D 109.0(3) . . ?
C2'D C1'D C4D 113.5(3) . . ?
C6'D C1'D C4D 112.8(3) . . ?
C2'D C1'D H1'D 107.1 . . ?
C6'D C1'D H1'D 107.1 . . ?
C4D C1'D H1'D 107.1 . . ?
C1'D C2'D C3'D 113.8(3) . . ?
C1'D C2'D H2'1 108.8 . . ?
C3'D C2'D H2'1 108.8 . . ?
C1'D C2'D H2'2 108.8 . . ?
C3'D C2'D H2'2 108.8 . . ?
H2'1 C2'D H2'2 107.7 . . ?
C4'D C3'D C2'D 111.4(3) . . ?
C4'D C3'D H3'1 109.4 . . ?
C2'D C3'D H3'1 109.4 . . ?
C4'D C3'D H3'2 109.4 . . ?
C2'D C3'D H3'2 109.4 . . ?
H3'1 C3'D H3'2 108.0 . . ?
C5'D C4'D C3'D 110.4(3) . . ?
C5'D C4'D H4'3 109.6 . . ?
C3'D C4'D H4'3 109.6 . . ?
C5'D C4'D H4'4 109.6 . . ?
C3'D C4'D H4'4 109.6 . . ?
H4'3 C4'D H4'4 108.1 . . ?
C4'D C5'D C6'D 113.3(3) . . ?
C4'D C5'D H5'1 108.9 . . ?
C6'D C5'D H5'1 108.9 . . ?
C4'D C5'D H5'2 108.9 . . ?
C6'D C5'D H5'2 108.9 . . ?
H5'1 C5'D H5'2 107.7 . . ?
C1'D C6'D C5'D 112.0(3) . . ?
C1'D C6'D H6'3 109.2 . . ?
C5'D C6'D H6'3 109.2 . . ?
C1'D C6'D H6'4 109.2 . . ?
C5'D C6'D H6'4 109.2 . . ?
H6'3 C6'D H6'4 107.9 . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
N2D C4D C5D 108.5(3) . . ?
N2D C4D C1'D 109.5(3) . . ?
C5D C4D C1'D 114.2(3) . . ?
N2D C4D H4D 108.2 . . ?
C5D C4D H4D 108.2 . . ?
C1'D C4D H4D 108.2 . . ?
C3D N2D C4D 124.8(3) . . ?
C3D N2D H2D 117.6 . . ?
C4D N2D H2D 117.6 . . ?
O2D C3D N2D 124.6(3) . . ?
O2D C3D C2D 120.8(3) . . ?
N2D C3D C2D 114.7(3) . . ?
N1D C2D C3D 111.3(3) . . ?
N1D C2D H2D1 109.4 . . ?
C3D C2D H2D1 109.4 . . ?
N1D C2D H2D2 109.4 . . ?
C3D C2D H2D2 109.4 . . ?
H2D1 C2D H2D2 108.0 . . ?
C1D N1D C2D 121.5(3) . . ?
C1D N1D H1D 119.2 . . ?
C2D N1D H1D 119.2 . . ?
O1D C1D N1D 120.7(3) . . ?
O1D C1D C10D 118.9(3) . . ?
N1D C1D C10D 120.3(3) . . ?
C31D C10D C21D 111.5(3) . . ?
C31D C10D C1D 111.1(2) . . ?
C21D C10D C1D 102.9(2) . . ?
C31D C10D C11D 107.2(2) . . ?
C21D C10D C11D 112.0(2) . . ?
C1D C10D C11D 112.2(2) . . ?
C12D C11D C16D 116.7(3) . . ?
C12D C11D C10D 123.5(3) . . ?
C16D C11D C10D 119.7(3) . . ?
C11D C12D C13D 120.2(3) . . ?
C11D C12D H12D 119.9 . . ?
C13D C12D H12D 119.9 . . ?
C14D C13D C12D 122.5(3) . . ?
C14D C13D H13D 118.8 . . ?
C12D C13D H13D 118.8 . . ?
C15D C14D C13D 117.6(3) . . ?
C15D C14D H14D 121.2 . . ?
C13D C14D H14D 121.2 . . ?
C14D C15D C16D 120.0(3) . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C15D C16D C11D 122.9(3) . . ?
C15D C16D H16D 118.5 . . ?
C11D C16D H16D 118.5 . . ?
C26D C21D C22D 118.8(3) . . ?
C26D C21D C10D 122.4(3) . . ?
C22D C21D C10D 118.8(3) . . ?
C23D C22D C21D 121.6(3) . . ?
C23D C22D H22D 119.2 . . ?
C21D C22D H22D 119.2 . . ?
C22D C23D C24D 119.2(3) . . ?
C22D C23D H23D 120.4 . . ?
C24D C23D H23D 120.4 . . ?
C23D C24D C25D 120.5(4) . . ?
C23D C24D H24D 119.8 . . ?
C25D C24D H24D 119.8 . . ?
C24D C25D C26D 120.6(4) . . ?
C24D C25D H25D 119.7 . . ?
C26D C25D H25D 119.7 . . ?
C21D C26D C25D 119.2(3) . . ?
C21D C26D H26D 120.4 . . ?
C25D C26D H26D 120.4 . . ?
C36D C31D C32D 118.3(3) . . ?
C36D C31D C10D 122.8(3) . . ?
C32D C31D C10D 118.9(3) . . ?
C33D C32D C31D 121.2(3) . . ?
C33D C32D H32D 119.4 . . ?
C31D C32D H32D 119.4 . . ?
C34D C33D C32D 119.6(3) . . ?
C34D C33D H33D 120.2 . . ?
C32D C33D H33D 120.2 . . ?
C33D C34D C35D 120.0(3) . . ?
C33D C34D H34D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C34D C35D C36D 120.8(3) . . ?
C34D C35D H35D 119.6 . . ?
C36D C35D H35D 119.6 . . ?
C31D C36D C35D 120.0(3) . . ?
C31D C36D H36D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C4C' C5C' H5C4 109.5 . . ?
C4C' C5C' H5C5 109.5 . . ?
H5C4 C5C' H5C5 109.5 . . ?
C4C' C5C' H5C6 109.5 . . ?
H5C4 C5C' H5C6 109.5 . . ?
H5C5 C5C' H5C6 109.5 . . ?
C5C' C4C' C1' 115.1(14) . . ?
C5C' C4C' H4C' 107.9 . . ?
C1' C4C' H4C' 107.9 . . ?
C4C' C1' C6' 116.4(12) . . ?
C4C' C1' C2' 113.0(12) . . ?
C6' C1' C2' 106.2(11) . . ?
C4C' C1' H1' 106.9 . . ?
C6' C1' H1' 106.9 . . ?
C2' C1' H1' 106.9 . . ?
C3' C2' C1' 116.3(13) . . ?
C3' C2' H2'9 108.2 . . ?
C1' C2' H2'9 108.2 . . ?
C3' C2' H2'X 108.2 . . ?
C1' C2' H2'X 108.2 . . ?
H2'9 C2' H2'X 107.4 . . ?
C4' C3' C2' 108.8(15) . . ?
C4' C3' H3'9 109.9 . . ?
C2' C3' H3'9 109.9 . . ?
C4' C3' H3'X 109.9 . . ?
C2' C3' H3'X 109.9 . . ?
H3'9 C3' H3'X 108.3 . . ?
C3' C4' C5' 106.9(14) . . ?
C3' C4' H4'9 110.3 . . ?
C5' C4' H4'9 110.3 . . ?
C3' C4' H4'X 110.3 . . ?
C5' C4' H4'X 110.3 . . ?
H4'9 C4' H4'X 108.6 . . ?
C6' C5' C4' 112.1(11) . . ?
C6' C5' H5'9 109.2 . . ?
C4' C5' H5'9 109.2 . . ?
C6' C5' H5'X 109.2 . . ?
C4' C5' H5'X 109.2 . . ?
H5'9 C5' H5'X 107.9 . . ?
C1' C6' C5' 110.8(10) . . ?
C1' C6' H6'9 109.5 . . ?
C5' C6' H6'9 109.5 . . ?
C1' C6' H6'X 109.5 . . ?
C5' C6' H6'X 109.5 . . ?
H6'9 C6' H6'X 108.1 . . ?

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
C6'A C1'A C2'A C3'A 53.9(4) . . . . ?
C4A C1'A C2'A C3'A -179.4(3) . . . . ?
C1'A C2'A C3'A C4'A -55.4(4) . . . . ?
C2'A C3'A C4'A C5'A 53.6(4) . . . . ?
C3'A C4'A C5'A C6'A -54.3(4) . . . . ?
C2'A C1'A C6'A C5'A -52.9(4) . . . . ?
C4A C1'A C6'A C5'A 179.7(3) . . . . ?
C4'A C5'A C6'A C1'A 55.4(4) . . . . ?
C2'A C1'A C4A N2A 58.8(4) . . . . ?
C6'A C1'A C4A N2A -176.3(3) . . . . ?
C2'A C1'A C4A C5A -178.9(3) . . . . ?
C6'A C1'A C4A C5A -54.0(4) . . . . ?
C5A C4A N2A C3A 88.6(4) . . . . ?
C1'A C4A N2A C3A -145.5(3) . . . . ?
C4A N2A C3A O2A 5.0(5) . . . . ?
C4A N2A C3A C2A -173.8(3) . . . . ?
O2A C3A C2A N1A -8.2(4) . . . . ?
N2A C3A C2A N1A 170.7(3) . . . . ?
C3A C2A N1A C1A -169.4(3) . . . . ?
C2A N1A C1A O1A 1.0(4) . . . . ?
C2A N1A C1A C10A -178.2(3) . . . . ?
O1A C1A C10A C31A -175.9(3) . . . . ?
N1A C1A C10A C31A 3.2(4) . . . . ?
O1A C1A C10A C21A -54.8(3) . . . . ?
N1A C1A C10A C21A 124.3(3) . . . . ?
O1A C1A C10A C11A 65.9(4) . . . . ?
N1A C1A C10A C11A -114.9(3) . . . . ?
C31A C10A C11A C12A -124.8(3) . . . . ?
C21A C10A C11A C12A 112.1(4) . . . . ?
C1A C10A C11A C12A -3.3(4) . . . . ?
C31A C10A C11A C16A 52.7(4) . . . . ?
C21A C10A C11A C16A -70.4(4) . . . . ?
C1A C10A C11A C16A 174.2(3) . . . . ?
C16A C11A C12A C13A -0.8(5) . . . . ?
C10A C11A C12A C13A 176.8(3) . . . . ?
C11A C12A C13A C14A 0.9(6) . . . . ?
C12A C13A C14A C15A -0.2(6) . . . . ?
C13A C14A C15A C16A -0.4(5) . . . . ?
C12A C11A C16A C15A 0.1(5) . . . . ?
C10A C11A C16A C15A -177.5(3) . . . . ?
C14A C15A C16A C11A 0.5(5) . . . . ?
C31A C10A C21A C26A -112.8(3) . . . . ?
C1A C10A C21A C26A 126.7(3) . . . . ?
C11A C10A C21A C26A 6.4(4) . . . . ?
C31A C10A C21A C22A 68.7(4) . . . . ?
C1A C10A C21A C22A -51.8(3) . . . . ?
C11A C10A C21A C22A -172.1(3) . . . . ?
C26A C21A C22A C23A 0.5(5) . . . . ?
C10A C21A C22A C23A 179.1(3) . . . . ?
C21A C22A C23A C24A -0.1(5) . . . . ?
C22A C23A C24A C25A -0.2(5) . . . . ?
C23A C24A C25A C26A 0.1(6) . . . . ?
C24A C25A C26A C21A 0.4(6) . . . . ?
C22A C21A C26A C25A -0.6(5) . . . . ?
C10A C21A C26A C25A -179.1(3) . . . . ?
C21A C10A C31A C36A -2.3(4) . . . . ?
C1A C10A C31A C36A 113.3(3) . . . . ?
C11A C10A C31A C36A -125.2(3) . . . . ?
C21A C10A C31A C32A 175.8(3) . . . . ?
C1A C10A C31A C32A -68.6(3) . . . . ?
C11A C10A C31A C32A 53.0(4) . . . . ?
C36A C31A C32A C33A -1.7(5) . . . . ?
C10A C31A C32A C33A -179.9(3) . . . . ?
C31A C32A C33A C34A 0.8(5) . . . . ?
C32A C33A C34A C35A 1.1(5) . . . . ?
C33A C34A C35A C36A -2.0(5) . . . . ?
C32A C31A C36A C35A 0.8(5) . . . . ?
C10A C31A C36A C35A 178.9(3) . . . . ?
C34A C35A C36A C31A 1.1(5) . . . . ?
C6'B C1'B C2'B C3'B -58.5(5) . . . . ?
C4B C1'B C2'B C3'B 174.8(4) . . . . ?
C4'B C3'B C2'B C1'B 57.4(6) . . . . ?
C2'B C3'B C4'B C5'B -55.6(7) . . . . ?
C3'B C4'B C5'B C6'B 56.1(7) . . . . ?
C2'B C1'B C6'B C5'B 58.1(5) . . . . ?
C4B C1'B C6'B C5'B -173.9(4) . . . . ?
C4'B C5'B C6'B C1'B -57.9(6) . . . . ?
C2'B C1'B C4B N2B -71.6(4) . . . . ?
C6'B C1'B C4B N2B 163.5(3) . . . . ?
C2'B C1'B C4B C5B 54.8(4) . . . . ?
C6'B C1'B C4B C5B -70.2(4) . . . . ?
C5B C4B N2B C3B 151.0(4) . . . . ?
C1'B C4B N2B C3B -79.5(4) . . . . ?
C4B N2B C3B O2B 0.3(6) . . . . ?
C4B N2B C3B C2B -179.8(3) . . . . ?
O2B C3B C2B N1B -11.4(5) . . . . ?
N2B C3B C2B N1B 168.6(3) . . . . ?
C3B C2B N1B C1B -166.3(3) . . . . ?
C2B N1B C1B O1B -2.3(5) . . . . ?
C2B N1B C1B C10B 176.6(3) . . . . ?
O1B C1B C10B C31B 176.0(3) . . . . ?
N1B C1B C10B C31B -3.0(4) . . . . ?
O1B C1B C10B C21B 55.6(4) . . . . ?
N1B C1B C10B C21B -123.4(3) . . . . ?
O1B C1B C10B C11B -66.1(4) . . . . ?
N1B C1B C10B C11B 115.0(3) . . . . ?
C31B C10B C11B C12B 121.7(3) . . . . ?
C21B C10B C11B C12B -114.5(3) . . . . ?
C1B C10B C11B C12B 0.7(4) . . . . ?
C31B C10B C11B C16B -53.5(4) . . . . ?
C21B C10B C11B C16B 70.3(4) . . . . ?
C1B C10B C11B C16B -174.5(3) . . . . ?
C16B C11B C12B C13B -0.4(5) . . . . ?
C10B C11B C12B C13B -175.8(3) . . . . ?
C11B C12B C13B C14B -0.2(5) . . . . ?
C12B C13B C14B C15B 0.0(6) . . . . ?
C13B C14B C15B C16B 0.9(5) . . . . ?
C14B C15B C16B C11B -1.6(6) . . . . ?
C12B C11B C16B C15B 1.3(5) . . . . ?
C10B C11B C16B C15B 176.9(3) . . . . ?
C31B C10B C21B C26B 107.4(3) . . . . ?
C1B C10B C21B C26B -132.8(3) . . . . ?
C11B C10B C21B C26B -13.2(4) . . . . ?
C31B C10B C21B C22B -72.4(4) . . . . ?
C1B C10B C21B C22B 47.4(4) . . . . ?
C11B C10B C21B C22B 167.0(3) . . . . ?
C26B C21B C22B C23B 0.2(5) . . . . ?
C10B C21B C22B C23B -180.0(3) . . . . ?
C21B C22B C23B C24B 0.0(6) . . . . ?
C22B C23B C24B C25B -0.6(6) . . . . ?
C23B C24B C25B C26B 1.1(5) . . . . ?
C22B C21B C26B C25B 0.3(5) . . . . ?
C10B C21B C26B C25B -179.5(3) . . . . ?
C24B C25B C26B C21B -0.9(5) . . . . ?
C21B C10B C31B C36B 3.6(4) . . . . ?
C1B C10B C31B C36B -111.3(3) . . . . ?
C11B C10B C31B C36B 128.3(3) . . . . ?
C21B C10B C31B C32B -174.6(3) . . . . ?
C1B C10B C31B C32B 70.5(4) . . . . ?
C11B C10B C31B C32B -49.9(4) . . . . ?
C36B C31B C32B C33B 2.3(5) . . . . ?
C10B C31B C32B C33B -179.4(3) . . . . ?
C31B C32B C33B C34B -1.6(5) . . . . ?
C32B C33B C34B C35B -0.2(5) . . . . ?
C33B C34B C35B C36B 1.2(6) . . . . ?
C32B C31B C36B C35B -1.2(5) . . . . ?
C10B C31B C36B C35B -179.5(3) . . . . ?
C34B C35B C36B C31B -0.4(5) . . . . ?
C4C C1'C C2'C C3'C 177.3(7) . . . . ?
C6'C C1'C C2'C C3'C 50.6(9) . . . . ?
C1'C C2'C C3'C C4'C -52.4(10) . . . . ?
C2'C C3'C C4'C C5'C 53.1(10) . . . . ?
C3'C C4'C C5'C C6'C -53.6(10) . . . . ?
C4'C C5'C C6'C C1'C 55.1(10) . . . . ?
C4C C1'C C6'C C5'C -175.0(7) . . . . ?
C2'C C1'C C6'C C5'C -52.4(8) . . . . ?
C6'C C1'C C4C N2C -175.5(5) . . . . ?
C2'C C1'C C4C N2C 61.1(8) . . . . ?
C6'C C1'C C4C C5C -51.1(8) . . . . ?
C2'C C1'C C4C C5C -174.5(6) . . . . ?
C1'C C4C N2C C3C -104.0(7) . . . . ?
C5C C4C N2C C3C 129.6(6) . . . . ?
C4C N2C C3C O2C -5.4(7) . . . . ?
C4C N2C C3C C2C 173.3(5) . . . . ?
O2C C3C C2C N1C -10.9(5) . . . . ?
N2C C3C C2C N1C 170.3(3) . . . . ?
C3C C2C N1C C1C -167.0(3) . . . . ?
C2C N1C C1C O1C -2.5(5) . . . . ?
C2C N1C C1C C10C 176.1(3) . . . . ?
O1C C1C C10C C31C 177.5(3) . . . . ?
N1C C1C C10C C31C -1.1(4) . . . . ?
O1C C1C C10C C21C 57.0(4) . . . . ?
N1C C1C C10C C21C -121.6(3) . . . . ?
O1C C1C C10C C11C -64.7(4) . . . . ?
N1C C1C C10C C11C 116.7(3) . . . . ?
C31C C10C C11C C12C 120.3(3) . . . . ?
C21C C10C C11C C12C -115.8(3) . . . . ?
C1C C10C C11C C12C -0.4(4) . . . . ?
C31C C10C C11C C16C -54.3(4) . . . . ?
C21C C10C C11C C16C 69.6(4) . . . . ?
C1C C10C C11C C16C -175.0(3) . . . . ?
C16C C11C C12C C13C 0.0(5) . . . . ?
C10C C11C C12C C13C -174.8(3) . . . . ?
C11C C12C C13C C14C -1.2(5) . . . . ?
C12C C13C C14C C15C 0.8(6) . . . . ?
C13C C14C C15C C16C 0.8(6) . . . . ?
C14C C15C C16C C11C -2.0(6) . . . . ?
C12C C11C C16C C15C 1.6(5) . . . . ?
C10C C11C C16C C15C 176.6(3) . . . . ?
C31C C10C C21C C26C 107.0(3) . . . . ?
C1C C10C C21C C26C -133.3(3) . . . . ?
C11C C10C C21C C26C -13.4(4) . . . . ?
C31C C10C C21C C22C -72.9(4) . . . . ?
C1C C10C C21C C22C 46.7(4) . . . . ?
C11C C10C C21C C22C 166.7(3) . . . . ?
C26C C21C C22C C23C 0.5(5) . . . . ?
C10C C21C C22C C23C -179.6(3) . . . . ?
C21C C22C C23C C24C -0.8(6) . . . . ?
C22C C23C C24C C25C 0.5(5) . . . . ?
C23C C24C C25C C26C 0.2(5) . . . . ?
C24C C25C C26C C21C -0.6(5) . . . . ?
C22C C21C C26C C25C 0.2(5) . . . . ?
C10C C21C C26C C25C -179.7(3) . . . . ?
C21C C10C C31C C36C 4.0(4) . . . . ?
C1C C10C C31C C36C -110.9(3) . . . . ?
C11C C10C C31C C36C 128.5(3) . . . . ?
C21C C10C C31C C32C -174.6(3) . . . . ?
C1C C10C C31C C32C 70.5(4) . . . . ?
C11C C10C C31C C32C -50.1(4) . . . . ?
C36C C31C C32C C33C 1.3(5) . . . . ?
C10C C31C C32C C33C -180.0(3) . . . . ?
C31C C32C C33C C34C -1.4(5) . . . . ?
C32C C33C C34C C35C 0.2(5) . . . . ?
C33C C34C C35C C36C 1.1(5) . . . . ?
C34C C35C C36C C31C -1.1(5) . . . . ?
C32C C31C C36C C35C -0.1(5) . . . . ?
C10C C31C C36C C35C -178.7(3) . . . . ?
C6'D C1'D C2'D C3'D 54.5(4) . . . . ?
C4D C1'D C2'D C3'D -178.9(3) . . . . ?
C1'D C2'D C3'D C4'D -55.2(4) . . . . ?
C2'D C3'D C4'D C5'D 53.0(4) . . . . ?
C3'D C4'D C5'D C6'D -54.1(4) . . . . ?
C2'D C1'D C6'D C5'D -53.4(4) . . . . ?
C4D C1'D C6'D C5'D 179.6(3) . . . . ?
C4'D C5'D C6'D C1'D 55.4(4) . . . . ?
C2'D C1'D C4D N2D 59.6(4) . . . . ?
C6'D C1'D C4D N2D -175.8(3) . . . . ?
C2'D C1'D C4D C5D -178.6(3) . . . . ?
C6'D C1'D C4D C5D -54.0(4) . . . . ?
C5D C4D N2D C3D 86.9(4) . . . . ?
C1'D C4D N2D C3D -147.8(3) . . . . ?
C4D N2D C3D O2D 6.3(6) . . . . ?
C4D N2D C3D C2D -173.5(3) . . . . ?
O2D C3D C2D N1D -7.5(4) . . . . ?
N2D C3D C2D N1D 172.4(3) . . . . ?
C3D C2D N1D C1D -169.4(3) . . . . ?
C2D N1D C1D O1D 1.1(5) . . . . ?
C2D N1D C1D C10D -177.0(3) . . . . ?
O1D C1D C10D C31D -177.3(3) . . . . ?
N1D C1D C10D C31D 0.8(4) . . . . ?
O1D C1D C10D C21D -57.8(3) . . . . ?
N1D C1D C10D C21D 120.3(3) . . . . ?
O1D C1D C10D C11D 62.8(4) . . . . ?
N1D C1D C10D C11D -119.2(3) . . . . ?
C31D C10D C11D C12D -130.0(3) . . . . ?
C21D C10D C11D C12D 107.4(3) . . . . ?
C1D C10D C11D C12D -7.7(4) . . . . ?
C31D C10D C11D C16D 48.5(4) . . . . ?
C21D C10D C11D C16D -74.1(4) . . . . ?
C1D C10D C11D C16D 170.8(3) . . . . ?
C16D C11D C12D C13D 0.0(5) . . . . ?
C10D C11D C12D C13D 178.6(3) . . . . ?
C11D C12D C13D C14D 0.1(6) . . . . ?
C12D C13D C14D C15D 0.5(6) . . . . ?
C13D C14D C15D C16D -1.2(6) . . . . ?
C14D C15D C16D C11D 1.4(6) . . . . ?
C12D C11D C16D C15D -0.8(5) . . . . ?
C10D C11D C16D C15D -179.4(3) . . . . ?
C31D C10D C21D C26D -110.0(3) . . . . ?
C1D C10D C21D C26D 130.8(3) . . . . ?
C11D C10D C21D C26D 10.1(4) . . . . ?
C31D C10D C21D C22D 69.3(4) . . . . ?
C1D C10D C21D C22D -49.9(3) . . . . ?
C11D C10D C21D C22D -170.6(3) . . . . ?
C26D C21D C22D C23D 0.8(5) . . . . ?
C10D C21D C22D C23D -178.5(3) . . . . ?
C21D C22D C23D C24D 0.0(5) . . . . ?
C22D C23D C24D C25D 0.3(7) . . . . ?
C23D C24D C25D C26D -1.4(8) . . . . ?
C22D C21D C26D C25D -1.9(6) . . . . ?
C10D C21D C26D C25D 177.4(4) . . . . ?
C24D C25D C26D C21D 2.2(8) . . . . ?
C21D C10D C31D C36D 0.4(4) . . . . ?
C1D C10D C31D C36D 114.6(3) . . . . ?
C11D C10D C31D C36D -122.4(3) . . . . ?
C21D C10D C31D C32D 177.4(3) . . . . ?
C1D C10D C31D C32D -68.4(3) . . . . ?
C11D C10D C31D C32D 54.5(3) . . . . ?
C36D C31D C32D C33D -3.0(4) . . . . ?
C10D C31D C32D C33D 179.9(3) . . . . ?
C31D C32D C33D C34D 1.8(5) . . . . ?
C32D C33D C34D C35D 0.9(5) . . . . ?
C33D C34D C35D C36D -2.5(5) . . . . ?
C32D C31D C36D C35D 1.4(4) . . . . ?
C10D C31D C36D C35D 178.4(3) . . . . ?
C34D C35D C36D C31D 1.2(5) . . . . ?
C5C' C4C' C1' C6' 60.6(17) . . . . ?
C5C' C4C' C1' C2' -176.0(12) . . . . ?
C4C' C1' C2' C3' 175.1(13) . . . . ?
C6' C1' C2' C3' -56.1(15) . . . . ?
C1' C2' C3' C4' 62.1(17) . . . . ?
C2' C3' C4' C5' -59.6(17) . . . . ?
C3' C4' C5' C6' 60.9(16) . . . . ?
C4C' C1' C6' C5' 178.9(12) . . . . ?
C2' C1' C6' C5' 52.0(13) . . . . ?
C4' C5' C6' C1' -58.4(14) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1901221'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-tert-leucine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 N O3'
_chemical_formula_sum            'C26 H27 N O3'
_chemical_formula_weight         401.48

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.50120(10)
_cell_length_b                   9.89520(10)
_cell_length_c                   12.8936(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.2700(10)
_cell_angle_gamma                90
_cell_volume                     1083.77(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    16793
_cell_measurement_theta_min      3.4100
_cell_measurement_theta_max      76.3940

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            16818
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.207
_diffrn_reflns_theta_max         66.492
_diffrn_reflns_theta_full        66.492
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3828
_reflns_number_gt                3818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0383P)²+0.1326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3828
_refine_ls_number_parameters     274
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_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 0.73917(16) 0.62498(16) 0.32596(11) 0.0159(3) Uani 1 1 d . . . . .
O1 O 0.79457(13) 0.73934(11) 0.33510(8) 0.0214(2) Uani 1 1 d . . . . .
C2 C 0.82889(18) 0.56073(15) 0.50337(12) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.9036 0.6374 0.4939 0.022 Uiso 1 1 calc R U . . .
N1 N 0.74305(15) 0.53627(13) 0.40436(10) 0.0173(3) Uani 1 1 d . . . . .
H1 H 0.6916 0.4596 0.3961 0.021 Uiso 1 1 calc R U . . .
C3 C 0.92478(18) 0.43267(17) 0.52598(11) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.89281(15) 0.32450(12) 0.48772(9) 0.0277(3) Uani 1 1 d . . . . .
O3 O 1.04766(14) 0.45467(13) 0.59027(9) 0.0286(3) Uani 1 1 d . . . . .
H3 H 1.0933 0.3777 0.6053 0.034 Uiso 1 1 d R U . . .
C4 C 0.71695(19) 0.59875(17) 0.59181(12) 0.0216(3) Uani 1 1 d . . . . .
C5 C 0.6289(2) 0.72876(18) 0.56052(13) 0.0278(4) Uani 1 1 d . . . . .
H5A H 0.5699 0.7143 0.4946 0.033 Uiso 1 1 calc R U . . .
H5B H 0.7048 0.8022 0.5525 0.033 Uiso 1 1 calc R U . . .
H5C H 0.5558 0.7528 0.6145 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5981(2) 0.48600(19) 0.60970(14) 0.0289(4) Uani 1 1 d . . . . .
H6A H 0.5325 0.4723 0.5464 0.035 Uiso 1 1 calc R U . . .
H6B H 0.5313 0.5113 0.6668 0.035 Uiso 1 1 calc R U . . .
H6C H 0.6545 0.4022 0.6274 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8141(2) 0.6275(2) 0.69197(13) 0.0334(4) Uani 1 1 d . . . . .
H7A H 0.8982 0.6918 0.6775 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8605 0.5431 0.7186 0.040 Uiso 1 1 calc R U . . .
H7C H 0.7458 0.6661 0.7438 0.040 Uiso 1 1 calc R U . . .
C10 C 0.65257(17) 0.58161(15) 0.22166(11) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.64514(17) 0.42752(16) 0.20555(11) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.77263(18) 0.34305(16) 0.23177(11) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.8653 0.3805 0.2638 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7654(2) 0.20471(18) 0.21155(13) 0.0252(3) Uani 1 1 d . . . . .
H13 H 0.8511 0.1480 0.2324 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6338(2) 0.14997(17) 0.16114(14) 0.0252(4) Uani 1 1 d . . . . .
H14 H 0.6291 0.0558 0.1468 0.030 Uiso 1 1 calc R U . . .
C15 C 0.50914(19) 0.23282(17) 0.13164(12) 0.0229(3) Uani 1 1 d . . . . .
H15 H 0.4197 0.1959 0.0954 0.028 Uiso 1 1 calc R U . . .
C16 C 0.51395(18) 0.36965(17) 0.15465(12) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.4263 0.4250 0.1354 0.023 Uiso 1 1 calc R U . . .
C21 C 0.48106(17) 0.63535(15) 0.22709(12) 0.0165(3) Uani 1 1 d . . . . .
C22 C 0.39253(19) 0.60078(16) 0.31208(12) 0.0206(3) Uani 1 1 d . . . . .
H22 H 0.4412 0.5528 0.3685 0.025 Uiso 1 1 calc R U . . .
C23 C 0.23438(19) 0.63547(19) 0.31549(14) 0.0270(4) Uani 1 1 d . . . . .
H23 H 0.1762 0.6116 0.3742 0.032 Uiso 1 1 calc R U . . .
C24 C 0.16138(19) 0.7047(2) 0.23358(15) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.0532 0.7284 0.2356 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2477(2) 0.7389(2) 0.14907(15) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.1983 0.7863 0.0926 0.037 Uiso 1 1 calc R U . . .
C26 C 0.40685(18) 0.70477(18) 0.14555(13) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.4647 0.7293 0.0868 0.029 Uiso 1 1 calc R U . . .
C31 C 0.73987(17) 0.64739(16) 0.13132(11) 0.0165(3) Uani 1 1 d . . . . .
C32 C 0.74959(18) 0.78803(16) 0.12345(12) 0.0199(3) Uani 1 1 d . . . . .
H32 H 0.7037 0.8428 0.1747 0.024 Uiso 1 1 calc R U . . .
C33 C 0.82485(19) 0.84930(17) 0.04233(12) 0.0233(3) Uani 1 1 d . . . . .
H33 H 0.8294 0.9451 0.0382 0.028 Uiso 1 1 calc R U . . .
C34 C 0.89365(19) 0.7710(2) -0.03294(13) 0.0254(4) Uani 1 1 d . . . . .
H34 H 0.9456 0.8127 -0.0885 0.030 Uiso 1 1 calc R U . . .
C35 C 0.88587(18) 0.63209(19) -0.02628(12) 0.0243(4) Uani 1 1 d . . . . .
H35 H 0.9333 0.5779 -0.0772 0.029 Uiso 1 1 calc R U . . .
C36 C 0.80870(18) 0.57066(17) 0.05491(12) 0.0196(3) Uani 1 1 d . . . . .
H36 H 0.8031 0.4749 0.0580 0.024 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2295(19) . ?
C1 N1 1.338(2) . ?
C1 C10 1.567(2) . ?
C2 N1 1.4653(19) . ?
C2 C3 1.529(2) . ?
C2 C4 1.560(2) . ?
C2 H2 1.0000 . ?
N1 H1 0.8800 . ?
C3 O2 1.205(2) . ?
C3 O3 1.3256(19) . ?
O3 H3 0.8732 . ?
C4 C6 1.528(2) . ?
C4 C7 1.532(2) . ?
C4 C5 1.534(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.540(2) . ?
C10 C31 1.549(2) . ?
C10 C21 1.556(2) . ?
C11 C16 1.394(2) . ?
C11 C12 1.399(2) . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.387(2) . ?
C21 C22 1.396(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.391(2) . ?
C31 C32 1.398(2) . ?
C32 C33 1.387(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 122.24(13) . . ?
O1 C1 C10 119.96(13) . . ?
N1 C1 C10 117.72(13) . . ?
N1 C2 C3 105.82(12) . . ?
N1 C2 C4 112.30(12) . . ?
C3 C2 C4 113.37(13) . . ?
N1 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C4 C2 H2 108.4 . . ?
C1 N1 C2 123.11(13) . . ?
C1 N1 H1 118.4 . . ?
C2 N1 H1 118.4 . . ?
O2 C3 O3 124.14(15) . . ?
O2 C3 C2 123.25(14) . . ?
O3 C3 C2 112.60(14) . . ?
C3 O3 H3 109.2 . . ?
C6 C4 C7 110.23(14) . . ?
C6 C4 C5 109.47(14) . . ?
C7 C4 C5 107.87(14) . . ?
C6 C4 C2 111.11(13) . . ?
C7 C4 C2 109.69(13) . . ?
C5 C4 C2 108.39(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C31 109.45(12) . . ?
C11 C10 C21 108.11(12) . . ?
C31 C10 C21 111.59(12) . . ?
C11 C10 C1 113.72(12) . . ?
C31 C10 C1 107.90(12) . . ?
C21 C10 C1 106.07(12) . . ?
C16 C11 C12 117.76(14) . . ?
C16 C11 C10 119.86(13) . . ?
C12 C11 C10 122.11(13) . . ?
C13 C12 C11 120.89(15) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.09(15) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.66(15) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.33(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.20(15) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 118.24(14) . . ?
C26 C21 C10 122.28(14) . . ?
C22 C21 C10 119.13(13) . . ?
C23 C22 C21 121.09(16) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.19(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.16(15) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.82(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.49(16) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C36 C31 C32 117.66(15) . . ?
C36 C31 C10 122.05(14) . . ?
C32 C31 C10 120.29(14) . . ?
C33 C32 C31 121.35(15) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.16(16) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.35(15) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.38(16) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 121.10(16) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?

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
O1 C1 N1 C2 -7.4(2) . . . . ?
C10 C1 N1 C2 175.83(12) . . . . ?
C3 C2 N1 C1 -131.68(15) . . . . ?
C4 C2 N1 C1 104.13(16) . . . . ?
N1 C2 C3 O2 -21.4(2) . . . . ?
C4 C2 C3 O2 102.16(17) . . . . ?
N1 C2 C3 O3 157.42(12) . . . . ?
C4 C2 C3 O3 -79.07(17) . . . . ?
N1 C2 C4 C6 59.74(17) . . . . ?
C3 C2 C4 C6 -60.15(17) . . . . ?
N1 C2 C4 C7 -178.13(14) . . . . ?
C3 C2 C4 C7 61.98(18) . . . . ?
N1 C2 C4 C5 -60.58(17) . . . . ?
C3 C2 C4 C5 179.53(13) . . . . ?
O1 C1 C10 C11 158.28(13) . . . . ?
N1 C1 C10 C11 -24.88(18) . . . . ?
O1 C1 C10 C31 36.67(18) . . . . ?
N1 C1 C10 C31 -146.50(13) . . . . ?
O1 C1 C10 C21 -83.03(16) . . . . ?
N1 C1 C10 C21 93.80(15) . . . . ?
C31 C10 C11 C16 -93.57(16) . . . . ?
C21 C10 C11 C16 28.16(18) . . . . ?
C1 C10 C11 C16 145.68(13) . . . . ?
C31 C10 C11 C12 80.35(17) . . . . ?
C21 C10 C11 C12 -157.91(14) . . . . ?
C1 C10 C11 C12 -40.40(19) . . . . ?
C16 C11 C12 C13 -2.7(2) . . . . ?
C10 C11 C12 C13 -176.76(14) . . . . ?
C11 C12 C13 C14 2.7(2) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 -1.6(2) . . . . ?
C14 C15 C16 C11 1.5(2) . . . . ?
C12 C11 C16 C15 0.6(2) . . . . ?
C10 C11 C16 C15 174.80(14) . . . . ?
C11 C10 C21 C26 -104.94(16) . . . . ?
C31 C10 C21 C26 15.5(2) . . . . ?
C1 C10 C21 C26 132.73(15) . . . . ?
C11 C10 C21 C22 68.18(17) . . . . ?
C31 C10 C21 C22 -171.41(13) . . . . ?
C1 C10 C21 C22 -54.14(17) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
C10 C21 C22 C23 -173.76(15) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C22 C21 C26 C25 0.1(2) . . . . ?
C10 C21 C26 C25 173.27(15) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C11 C10 C31 C36 -4.69(19) . . . . ?
C21 C10 C31 C36 -124.31(15) . . . . ?
C1 C10 C31 C36 119.54(15) . . . . ?
C11 C10 C31 C32 174.30(13) . . . . ?
C21 C10 C31 C32 54.68(19) . . . . ?
C1 C10 C31 C32 -61.47(18) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
C10 C31 C32 C33 -178.92(13) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C32 C33 C34 C35 0.2(2) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C32 C31 C36 C35 0.5(2) . . . . ?
C10 C31 C36 C35 179.54(14) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1901223'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(triphenylacetyl)-L-tyrosine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H25 N O4'
_chemical_formula_sum            'C29 H25 N O4'
_chemical_formula_weight         451.50

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1939(4)
_cell_length_b                   10.3126(4)
_cell_length_c                   24.1891(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2293.44(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2909
_cell_measurement_theta_min      3.2110
_cell_measurement_theta_max      27.0250

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical 
harmonics,implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            12387
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4037
_reflns_number_gt                3378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0357P)²+0.3452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4037
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2249(3) 0.5631(3) 0.40337(13) 0.0183(7) Uani 1 1 d . . . . .
O1 O 0.0922(2) 0.5482(2) 0.40930(9) 0.0230(5) Uani 1 1 d . . . . .
N1 N 0.3072(3) 0.6171(2) 0.44275(10) 0.0172(6) Uani 1 1 d . . . . .
H1 H 0.4018 0.6213 0.4374 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2484(3) 0.6692(3) 0.49402(12) 0.0164(7) Uani 1 1 d . . . . .
H2 H 0.1431 0.6461 0.4972 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2656(4) 0.8150(3) 0.49480(13) 0.0200(7) Uani 1 1 d . . . . .
O2 O 0.3556(3) 0.8731(2) 0.46822(9) 0.0318(6) Uani 1 1 d . . . . .
O3 O 0.1767(2) 0.87049(19) 0.53186(8) 0.0227(5) Uani 1 1 d . . . . .
H3 H 0.2151 0.9482 0.5419 0.027 Uiso 1 1 d R U . . .
C4 C 0.3315(4) 0.6186(3) 0.54498(12) 0.0179(7) Uani 1 1 d . . . . .
H4A H 0.4333 0.6494 0.5429 0.021 Uiso 1 1 calc R U . . .
H4B H 0.2874 0.6569 0.5786 0.021 Uiso 1 1 calc R U . . .
C1' C 0.3322(3) 0.4737(3) 0.55099(12) 0.0161(7) Uani 1 1 d . . . . .
C2' C 0.4629(3) 0.4062(3) 0.55479(13) 0.0186(7) Uani 1 1 d . . . . .
H2' H 0.5521 0.4525 0.5528 0.022 Uiso 1 1 calc R U . . .
C3' C 0.4654(3) 0.2722(3) 0.56148(13) 0.0184(7) Uani 1 1 d . . . . .
H3' H 0.5554 0.2274 0.5641 0.022 Uiso 1 1 calc R U . . .
C4' C 0.3355(4) 0.2049(3) 0.56436(12) 0.0167(7) Uani 1 1 d . . . . .
O4' O 0.3325(2) 0.07231(19) 0.57043(9) 0.0232(5) Uani 1 1 d . . . . .
H4' H 0.4239 0.0439 0.5763 0.028 Uiso 1 1 d R U . . .
C5' C 0.2045(3) 0.2698(3) 0.56084(13) 0.0192(7) Uani 1 1 d . . . . .
H5' H 0.1156 0.2231 0.5629 0.023 Uiso 1 1 calc R U . . .
C6' C 0.2034(3) 0.4032(3) 0.55429(13) 0.0200(8) Uani 1 1 d . . . . .
H6' H 0.1130 0.4475 0.5520 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3064(3) 0.5120(3) 0.35106(12) 0.0176(7) Uani 1 1 d . . . . .
C11 C 0.3339(3) 0.3656(3) 0.36058(12) 0.0171(7) Uani 1 1 d . . . . .
C12 C 0.3269(3) 0.3068(3) 0.41222(12) 0.0172(7) Uani 1 1 d . . . . .
H12 H 0.3119 0.3587 0.4442 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3415(3) 0.1738(3) 0.41776(12) 0.0187(7) Uani 1 1 d . . . . .
H13 H 0.3346 0.1352 0.4533 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3659(3) 0.0969(3) 0.37197(13) 0.0225(8) Uani 1 1 d . . . . .
H14 H 0.3731 0.0054 0.3757 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3797(4) 0.1545(3) 0.32065(14) 0.0266(8) Uani 1 1 d . . . . .
H15 H 0.4008 0.1029 0.2891 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3630(4) 0.2862(3) 0.31510(13) 0.0248(8) Uani 1 1 d . . . . .
H16 H 0.3714 0.3243 0.2795 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4488(3) 0.5878(3) 0.34278(12) 0.0184(7) Uani 1 1 d . . . . .
C22 C 0.4451(4) 0.7232(3) 0.34007(13) 0.0212(8) Uani 1 1 d . . . . .
H22 H 0.3545 0.7665 0.3441 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5695(4) 0.7954(3) 0.33174(13) 0.0254(8) Uani 1 1 d . . . . .
H23 H 0.5640 0.8874 0.3301 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7024(4) 0.7338(4) 0.32571(13) 0.0263(8) Uani 1 1 d . . . . .
H24 H 0.7881 0.7828 0.3191 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7088(3) 0.6009(3) 0.32935(13) 0.0259(8) Uani 1 1 d . . . . .
H25 H 0.8000 0.5583 0.3260 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5837(3) 0.5282(3) 0.33787(12) 0.0204(8) Uani 1 1 d . . . . .
H26 H 0.5905 0.4365 0.3404 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2047(3) 0.5229(3) 0.29967(13) 0.0203(8) Uani 1 1 d . . . . .
C32 C 0.0800(4) 0.4463(3) 0.29695(13) 0.0245(8) Uani 1 1 d . . . . .
H32 H 0.0554 0.3924 0.3274 0.029 Uiso 1 1 calc R U . . .
C33 C -0.0088(4) 0.4475(4) 0.25064(15) 0.0296(9) Uani 1 1 d . . . . .
H33 H -0.0930 0.3942 0.2495 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0250(4) 0.5263(4) 0.20602(15) 0.0332(10) Uani 1 1 d . . . . .
H34 H -0.0375 0.5294 0.1748 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1498(4) 0.6000(4) 0.20727(14) 0.0322(9) Uani 1 1 d . . . . .
H35 H 0.1751 0.6523 0.1764 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2388(4) 0.5980(3) 0.25377(13) 0.0253(8) Uani 1 1 d . . . . .
H36 H 0.3248 0.6490 0.2541 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.238(4) . ?
C1 N1 1.338(4) . ?
C1 C10 1.562(4) . ?
N1 C2 1.456(4) . ?
N1 H1 0.8800 . ?
C2 C3 1.512(4) . ?
C2 C4 1.541(4) . ?
C2 H2 1.0000 . ?
C3 O2 1.207(4) . ?
C3 O3 1.341(4) . ?
O3 H3 0.9089 . ?
C4 C1' 1.501(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1' C2' 1.392(4) . ?
C1' C6' 1.392(4) . ?
C2' C3' 1.391(4) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.383(4) . ?
C3' H3' 0.9500 . ?
C4' O4' 1.376(3) . ?
C4' C5' 1.380(4) . ?
O4' H4' 0.9008 . ?
C5' C6' 1.385(4) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C10 C21 1.537(4) . ?
C10 C11 1.549(4) . ?
C10 C31 1.560(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.390(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.389(4) . ?
C31 C32 1.394(5) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 121.8(3) . . ?
O1 C1 C10 121.7(3) . . ?
N1 C1 C10 116.5(3) . . ?
C1 N1 C2 123.4(3) . . ?
C1 N1 H1 118.3 . . ?
C2 N1 H1 118.3 . . ?
N1 C2 C3 109.8(2) . . ?
N1 C2 C4 111.9(2) . . ?
C3 C2 C4 105.9(2) . . ?
N1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C4 C2 H2 109.7 . . ?
O2 C3 O3 124.2(3) . . ?
O2 C3 C2 124.0(3) . . ?
O3 C3 C2 111.7(3) . . ?
C3 O3 H3 108.6 . . ?
C1' C4 C2 114.6(3) . . ?
C1' C4 H4A 108.6 . . ?
C2 C4 H4A 108.6 . . ?
C1' C4 H4B 108.6 . . ?
C2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C2' C1' C6' 118.0(3) . . ?
C2' C1' C4 120.6(3) . . ?
C6' C1' C4 121.4(3) . . ?
C3' C2' C1' 121.2(3) . . ?
C3' C2' H2' 119.4 . . ?
C1' C2' H2' 119.4 . . ?
C4' C3' C2' 119.4(3) . . ?
C4' C3' H3' 120.3 . . ?
C2' C3' H3' 120.3 . . ?
O4' C4' C5' 118.1(3) . . ?
O4' C4' C3' 121.4(3) . . ?
C5' C4' C3' 120.5(3) . . ?
C4' O4' H4' 108.8 . . ?
C4' C5' C6' 119.7(3) . . ?
C4' C5' H5' 120.2 . . ?
C6' C5' H5' 120.2 . . ?
C5' C6' C1' 121.3(3) . . ?
C5' C6' H6' 119.4 . . ?
C1' C6' H6' 119.4 . . ?
C21 C10 C11 112.1(3) . . ?
C21 C10 C31 111.7(2) . . ?
C11 C10 C31 106.6(2) . . ?
C21 C10 C1 110.0(2) . . ?
C11 C10 C1 106.6(2) . . ?
C31 C10 C1 109.5(2) . . ?
C12 C11 C16 117.5(3) . . ?
C12 C11 C10 123.4(3) . . ?
C16 C11 C10 119.0(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C26 C21 C22 117.3(3) . . ?
C26 C21 C10 123.1(3) . . ?
C22 C21 C10 119.5(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C36 C31 C32 117.6(3) . . ?
C36 C31 C10 122.8(3) . . ?
C32 C31 C10 119.4(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.5(3) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?

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
O1 C1 N1 C2 -3.6(5) . . . . ?
C10 C1 N1 C2 -179.9(3) . . . . ?
C1 N1 C2 C3 -112.1(3) . . . . ?
C1 N1 C2 C4 130.6(3) . . . . ?
N1 C2 C3 O2 -23.7(4) . . . . ?
C4 C2 C3 O2 97.3(3) . . . . ?
N1 C2 C3 O3 161.3(2) . . . . ?
C4 C2 C3 O3 -77.8(3) . . . . ?
N1 C2 C4 C1' -58.4(4) . . . . ?
C3 C2 C4 C1' -178.1(3) . . . . ?
C2 C4 C1' C2' 124.1(3) . . . . ?
C2 C4 C1' C6' -57.5(4) . . . . ?
C6' C1' C2' C3' 0.2(4) . . . . ?
C4 C1' C2' C3' 178.7(3) . . . . ?
C1' C2' C3' C4' 0.1(5) . . . . ?
C2' C3' C4' O4' 179.4(3) . . . . ?
C2' C3' C4' C5' -0.2(5) . . . . ?
O4' C4' C5' C6' -179.5(3) . . . . ?
C3' C4' C5' C6' 0.1(5) . . . . ?
C4' C5' C6' C1' 0.2(5) . . . . ?
C2' C1' C6' C5' -0.4(5) . . . . ?
C4 C1' C6' C5' -178.8(3) . . . . ?
O1 C1 C10 C21 157.2(3) . . . . ?
N1 C1 C10 C21 -26.4(4) . . . . ?
O1 C1 C10 C11 -81.0(3) . . . . ?
N1 C1 C10 C11 95.4(3) . . . . ?
O1 C1 C10 C31 34.0(4) . . . . ?
N1 C1 C10 C31 -149.6(3) . . . . ?
C21 C10 C11 C12 102.8(3) . . . . ?
C31 C10 C11 C12 -134.7(3) . . . . ?
C1 C10 C11 C12 -17.7(4) . . . . ?
C21 C10 C11 C16 -79.3(3) . . . . ?
C31 C10 C11 C16 43.3(4) . . . . ?
C1 C10 C11 C16 160.2(3) . . . . ?
C16 C11 C12 C13 -2.9(4) . . . . ?
C10 C11 C12 C13 175.0(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C13 C14 C15 C16 -2.8(5) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C12 C11 C16 C15 1.9(5) . . . . ?
C10 C11 C16 C15 -176.1(3) . . . . ?
C11 C10 C21 C26 7.2(4) . . . . ?
C31 C10 C21 C26 -112.4(3) . . . . ?
C1 C10 C21 C26 125.7(3) . . . . ?
C11 C10 C21 C22 -172.6(3) . . . . ?
C31 C10 C21 C22 67.8(4) . . . . ?
C1 C10 C21 C22 -54.1(4) . . . . ?
C26 C21 C22 C23 1.3(5) . . . . ?
C10 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C10 C21 C26 C25 178.7(3) . . . . ?
C21 C10 C31 C36 -3.0(4) . . . . ?
C11 C10 C31 C36 -125.7(3) . . . . ?
C1 C10 C31 C36 119.2(3) . . . . ?
C21 C10 C31 C32 171.4(3) . . . . ?
C11 C10 C31 C32 48.7(4) . . . . ?
C1 C10 C31 C32 -66.4(4) . . . . ?
C36 C31 C32 C33 -1.6(5) . . . . ?
C10 C31 C32 C33 -176.2(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 2.1(5) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
C32 C31 C36 C35 1.9(5) . . . . ?
C10 C31 C36 C35 176.4(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1901227'
loop_
_audit_author_name
_audit_author_address
'Wioletta Bendzinska-Berus'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
N-(triphenylacetyl)glycylamino(1-tert-butyl)ethane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 N2 O2'
_chemical_formula_sum            'C28 H32 N2 O2'
_chemical_formula_weight         428.55

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           1
_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'

_cell_length_a                   9.8268(2)
_cell_length_b                   10.7524(2)
_cell_length_c                   12.3034(3)
_cell_angle_alpha                104.385(2)
_cell_angle_beta                 99.112(2)
_cell_angle_gamma                92.482(2)
_cell_volume                     1238.70(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    21616
_cell_measurement_theta_min      3.7480
_cell_measurement_theta_max      76.3190

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            24231
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         76.551
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             9684
_reflns_number_gt                9586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.936

_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       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_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)+(0.0415P)²+0.2575P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0085(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 4452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9684
_refine_ls_number_parameters     586
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C1A C 0.7713(2) 0.6029(2) 0.63722(17) 0.0226(4) Uani 1 1 d . . . . .
C2A C 0.6004(2) 0.71699(19) 0.39566(18) 0.0229(4) Uani 1 1 d . . . . .
C3A C 0.6079(2) 0.6307(2) 0.4772(2) 0.0313(5) Uani 1 1 d . . . . .
H3AA H 0.5263 0.6388 0.5157 0.038 Uiso 1 1 calc R U . . .
H3AB H 0.6077 0.5396 0.4344 0.038 Uiso 1 1 calc R U . . .
C4A C 0.4744(2) 0.73620(18) 0.21005(16) 0.0245(4) Uani 1 1 d . . . . .
H4A H 0.5648 0.7814 0.2083 0.029 Uiso 1 1 calc R U . . .
C5A C 0.3654(2) 0.8366(2) 0.21769(18) 0.0284(4) Uani 1 1 d . . . . .
C6A C 0.3607(3) 0.8978(3) 0.1181(3) 0.0486(7) Uani 1 1 d . . . . .
H6AA H 0.4535 0.9352 0.1180 0.058 Uiso 1 1 calc R U . . .
H6AB H 0.2968 0.9656 0.1258 0.058 Uiso 1 1 calc R U . . .
H6AC H 0.3290 0.8319 0.0464 0.058 Uiso 1 1 calc R U . . .
C7A C 0.4080(3) 0.9411(3) 0.3282(3) 0.0556(8) Uani 1 1 d . . . . .
H7AA H 0.3439 1.0087 0.3310 0.067 Uiso 1 1 calc R U . . .
H7AB H 0.5020 0.9782 0.3320 0.067 Uiso 1 1 calc R U . . .
H7AC H 0.4054 0.9037 0.3929 0.067 Uiso 1 1 calc R U . . .
C8A C 0.2228(3) 0.7746(3) 0.2143(3) 0.0546(8) Uani 1 1 d . . . . .
H8AA H 0.1939 0.7096 0.1416 0.066 Uiso 1 1 calc R U . . .
H8AB H 0.1568 0.8406 0.2219 0.066 Uiso 1 1 calc R U . . .
H8AC H 0.2256 0.7333 0.2771 0.066 Uiso 1 1 calc R U . . .
C9A C 0.4424(3) 0.6223(2) 0.1049(2) 0.0432(6) Uani 1 1 d . . . . .
H9AA H 0.4251 0.6541 0.0363 0.052 Uiso 1 1 calc R U . . .
H9AB H 0.3602 0.5699 0.1091 0.052 Uiso 1 1 calc R U . . .
H9AC H 0.5213 0.5696 0.1016 0.052 Uiso 1 1 calc R U . . .
C10A C 0.9041(2) 0.65517(18) 0.72767(17) 0.0211(4) Uani 1 1 d . . . . .
C11A C 0.8564(2) 0.72823(19) 0.83825(17) 0.0228(4) Uani 1 1 d . . . . .
C12A C 0.7198(2) 0.7178(2) 0.8551(2) 0.0309(5) Uani 1 1 d . . . . .
H12A H 0.6526 0.6611 0.7984 0.037 Uiso 1 1 calc R U . . .
C13A C 0.6811(3) 0.7898(3) 0.9544(2) 0.0409(6) Uani 1 1 d . . . . .
H13A H 0.5872 0.7832 0.9638 0.049 Uiso 1 1 calc R U . . .
C14A C 0.7770(3) 0.8704(2) 1.0391(2) 0.0372(5) Uani 1 1 d . . . . .
H14A H 0.7498 0.9191 1.1066 0.045 Uiso 1 1 calc R U . . .
C15A C 0.9132(3) 0.8796(2) 1.02464(19) 0.0320(5) Uani 1 1 d . . . . .
H15A H 0.9807 0.9332 1.0834 0.038 Uiso 1 1 calc R U . . .
C16A C 0.9520(2) 0.8107(2) 0.92427(18) 0.0269(4) Uani 1 1 d . . . . .
H16A H 1.0455 0.8201 0.9144 0.032 Uiso 1 1 calc R U . . .
C21A C 0.9827(2) 0.53760(18) 0.74268(17) 0.0210(4) Uani 1 1 d . . . . .
C22A C 0.9885(2) 0.4373(2) 0.64663(18) 0.0257(4) Uani 1 1 d . . . . .
H22A H 0.9379 0.4396 0.5748 0.031 Uiso 1 1 calc R U . . .
C23A C 1.0668(2) 0.3346(2) 0.6544(2) 0.0295(5) Uani 1 1 d . . . . .
H23A H 1.0691 0.2673 0.5881 0.035 Uiso 1 1 calc R U . . .
C24A C 1.1417(2) 0.3299(2) 0.7586(2) 0.0313(5) Uani 1 1 d . . . . .
H24A H 1.1965 0.2603 0.7639 0.038 Uiso 1 1 calc R U . . .
C25A C 1.1358(2) 0.4274(2) 0.8547(2) 0.0302(5) Uani 1 1 d . . . . .
H25A H 1.1858 0.4241 0.9265 0.036 Uiso 1 1 calc R U . . .
C26A C 1.0569(2) 0.5310(2) 0.84685(18) 0.0256(4) Uani 1 1 d . . . . .
H26A H 1.0539 0.5976 0.9135 0.031 Uiso 1 1 calc R U . . .
C31A C 0.9980(2) 0.74903(19) 0.68854(16) 0.0223(4) Uani 1 1 d . . . . .
C32A C 0.9588(2) 0.8730(2) 0.68871(18) 0.0269(4) Uani 1 1 d . . . . .
H32A H 0.8768 0.8996 0.7161 0.032 Uiso 1 1 calc R U . . .
C33A C 1.0372(3) 0.9576(2) 0.6498(2) 0.0334(5) Uani 1 1 d . . . . .
H33A H 1.0075 1.0403 0.6493 0.040 Uiso 1 1 calc R U . . .
C34A C 1.1587(3) 0.9221(2) 0.6115(2) 0.0389(6) Uani 1 1 d . . . . .
H34A H 1.2124 0.9797 0.5845 0.047 Uiso 1 1 calc R U . . .
C35A C 1.2003(3) 0.8014(3) 0.6134(2) 0.0404(6) Uani 1 1 d . . . . .
H35A H 1.2843 0.7767 0.5887 0.048 Uiso 1 1 calc R U . . .
C36A C 1.1207(2) 0.7154(2) 0.6512(2) 0.0306(5) Uani 1 1 d . . . . .
H36A H 1.1509 0.6326 0.6512 0.037 Uiso 1 1 calc R U . . .
O1A O 0.70072(16) 0.50587(14) 0.63931(13) 0.0286(3) Uani 1 1 d . . . . .
O2A O 0.68805(15) 0.80673(14) 0.40986(13) 0.0264(3) Uani 1 1 d . . . . .
N1A N 0.73291(18) 0.66883(18) 0.56059(15) 0.0265(4) Uani 1 1 d . . . . .
H1A H 0.7853 0.7375 0.5609 0.032 Uiso 1 1 calc R U . . .
N2A N 0.49335(18) 0.68223(17) 0.30902(15) 0.0260(4) Uani 1 1 d . . . . .
H2A H 0.4303 0.6230 0.3118 0.031 Uiso 1 1 calc R U . . .
C1B C 0.2380(2) 0.39652(19) 0.36122(17) 0.0215(4) Uani 1 1 d . . . . .
C2B C 0.4152(2) 0.2555(2) 0.58061(17) 0.0238(4) Uani 1 1 d . . . . .
C3B C 0.3948(2) 0.3659(2) 0.5245(2) 0.0339(5) Uani 1 1 d . . . . .
H3BA H 0.3869 0.4465 0.5822 0.041 Uiso 1 1 calc R U . . .
H3BB H 0.4747 0.3792 0.4875 0.041 Uiso 1 1 calc R U . . .
C4B C 0.5652(2) 0.16657(19) 0.71482(18) 0.0286(4) Uani 1 1 d . . . . .
H4B H 0.4743 0.1367 0.7305 0.034 Uiso 1 1 calc R U . . .
C5B C 0.6554(2) 0.2284(2) 0.83092(17) 0.0281(4) Uani 1 1 d . . . . .
C6B C 0.8017(3) 0.2700(3) 0.8190(2) 0.0514(8) Uani 1 1 d . . . . .
H6BA H 0.7976 0.3337 0.7739 0.062 Uiso 1 1 calc R U . . .
H6BB H 0.8448 0.1948 0.7805 0.062 Uiso 1 1 calc R U . . .
H6BC H 0.8567 0.3083 0.8947 0.062 Uiso 1 1 calc R U . . .
C7B C 0.5899(4) 0.3451(3) 0.8928(2) 0.0471(7) Uani 1 1 d . . . . .
H7BA H 0.6368 0.3736 0.9724 0.057 Uiso 1 1 calc R U . . .
H7BB H 0.4917 0.3218 0.8902 0.057 Uiso 1 1 calc R U . . .
H7BC H 0.5990 0.4151 0.8557 0.057 Uiso 1 1 calc R U . . .
C8B C 0.6648(3) 0.1291(2) 0.9022(2) 0.0353(5) Uani 1 1 d . . . . .
H8BA H 0.7147 0.1700 0.9793 0.042 Uiso 1 1 calc R U . . .
H8BB H 0.7142 0.0570 0.8665 0.042 Uiso 1 1 calc R U . . .
H8BC H 0.5713 0.0970 0.9063 0.042 Uiso 1 1 calc R U . . .
C9B C 0.6187(4) 0.0498(3) 0.6430(3) 0.0649(10) Uani 1 1 d . . . . .
H9BA H 0.7069 0.0750 0.6235 0.078 Uiso 1 1 calc R U . . .
H9BB H 0.5513 0.0141 0.5730 0.078 Uiso 1 1 calc R U . . .
H9BC H 0.6324 -0.0155 0.6861 0.078 Uiso 1 1 calc R U . . .
C10B C 0.1094(2) 0.34412(18) 0.26713(16) 0.0197(4) Uani 1 1 d . . . . .
C11B C 0.1625(2) 0.27103(18) 0.15894(17) 0.0215(4) Uani 1 1 d . . . . .
C12B C 0.3016(2) 0.2790(2) 0.1477(2) 0.0303(5) Uani 1 1 d . . . . .
H12B H 0.3679 0.3313 0.2083 0.036 Uiso 1 1 calc R U . . .
C13B C 0.3437(3) 0.2114(3) 0.0489(2) 0.0383(6) Uani 1 1 d . . . . .
H13B H 0.4389 0.2171 0.0431 0.046 Uiso 1 1 calc R U . . .
C14B C 0.2496(3) 0.1362(2) -0.0406(2) 0.0386(6) Uani 1 1 d . . . . .
H14B H 0.2794 0.0910 -0.1083 0.046 Uiso 1 1 calc R U . . .
C15B C 0.1114(3) 0.1271(2) -0.03131(19) 0.0341(5) Uani 1 1 d . . . . .
H15B H 0.0457 0.0757 -0.0928 0.041 Uiso 1 1 calc R U . . .
C16B C 0.0686(2) 0.1931(2) 0.06792(18) 0.0274(4) Uani 1 1 d . . . . .
H16B H -0.0264 0.1849 0.0740 0.033 Uiso 1 1 calc R U . . .
C21B C 0.0348(2) 0.46249(18) 0.24889(17) 0.0211(4) Uani 1 1 d . . . . .
C22B C 0.0185(2) 0.5579(2) 0.34495(18) 0.0250(4) Uani 1 1 d . . . . .
H22B H 0.0597 0.5517 0.4184 0.030 Uiso 1 1 calc R U . . .
C23B C -0.0570(2) 0.6616(2) 0.33479(19) 0.0286(5) Uani 1 1 d . . . . .
H23B H -0.0669 0.7259 0.4010 0.034 Uiso 1 1 calc R U . . .
C24B C -0.1180(2) 0.6717(2) 0.2280(2) 0.0291(5) Uani 1 1 d . . . . .
H24B H -0.1719 0.7414 0.2209 0.035 Uiso 1 1 calc R U . . .
C25B C -0.0998(2) 0.5797(2) 0.13223(19) 0.0286(5) Uani 1 1 d . . . . .
H25B H -0.1399 0.5873 0.0589 0.034 Uiso 1 1 calc R U . . .
C26B C -0.0230(2) 0.47553(19) 0.14219(18) 0.0244(4) Uani 1 1 d . . . . .
H26B H -0.0102 0.4133 0.0756 0.029 Uiso 1 1 calc R U . . .
C31B C 0.0106(2) 0.24971(19) 0.30157(16) 0.0209(4) Uani 1 1 d . . . . .
C32B C 0.0501(2) 0.12714(19) 0.30555(17) 0.0244(4) Uani 1 1 d . . . . .
H32B H 0.1347 0.1012 0.2828 0.029 Uiso 1 1 calc R U . . .
C33B C -0.0320(2) 0.0424(2) 0.34213(19) 0.0294(5) Uani 1 1 d . . . . .
H33B H -0.0016 -0.0391 0.3465 0.035 Uiso 1 1 calc R U . . .
C34B C -0.1572(3) 0.0764(2) 0.3720(2) 0.0344(5) Uani 1 1 d . . . . .
H34B H -0.2136 0.0187 0.3966 0.041 Uiso 1 1 calc R U . . .
C35B C -0.1997(3) 0.1954(2) 0.3656(2) 0.0380(6) Uani 1 1 d . . . . .
H35B H -0.2863 0.2190 0.3854 0.046 Uiso 1 1 calc R U . . .
C36B C -0.1170(2) 0.2815(2) 0.3306(2) 0.0289(4) Uani 1 1 d . . . . .
H36B H -0.1483 0.3629 0.3266 0.035 Uiso 1 1 calc R U . . .
N1B N 0.26941(19) 0.33256(18) 0.44040(16) 0.0277(4) Uani 1 1 d . . . . .
H1B H 0.2120 0.2680 0.4416 0.033 Uiso 1 1 calc R U . . .
N2B N 0.53625(18) 0.26256(17) 0.64920(15) 0.0269(4) Uani 1 1 d . . . . .
H2B H 0.5997 0.3254 0.6553 0.032 Uiso 1 1 calc R U . . .
O1B O 0.31131(15) 0.49181(14) 0.35988(13) 0.0290(3) Uani 1 1 d . . . . .
O2B O 0.32261(15) 0.16862(14) 0.56281(13) 0.0279(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
C1A O1A 1.235(3) . ?
C1A N1A 1.333(3) . ?
C1A C10A 1.557(3) . ?
C2A O2A 1.225(3) . ?
C2A N2A 1.340(3) . ?
C2A C3A 1.523(3) . ?
C3A N1A 1.442(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A N2A 1.464(2) . ?
C4A C9A 1.524(3) . ?
C4A C5A 1.550(3) . ?
C4A H4A 1.0000 . ?
C5A C8A 1.516(3) . ?
C5A C7A 1.518(4) . ?
C5A C6A 1.523(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C21A 1.544(3) . ?
C10A C11A 1.546(3) . ?
C10A C31A 1.550(3) . ?
C11A C16A 1.391(3) . ?
C11A C12A 1.395(3) . ?
C12A C13A 1.393(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.377(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.380(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.390(3) . ?
C21A C22A 1.399(3) . ?
C22A C23A 1.387(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.382(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.398(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.388(3) . ?
C31A C32A 1.403(3) . ?
C32A C33A 1.386(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.386(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.381(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.396(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N1A H1A 0.8800 . ?
N2A H2A 0.8800 . ?
C1B O1B 1.232(2) . ?
C1B N1B 1.332(3) . ?
C1B C10B 1.551(3) . ?
C2B O2B 1.229(3) . ?
C2B N2B 1.333(3) . ?
C2B C3B 1.519(3) . ?
C3B N1B 1.446(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B N2B 1.471(2) . ?
C4B C9B 1.512(3) . ?
C4B C5B 1.531(3) . ?
C4B H4B 1.0000 . ?
C5B C7B 1.524(3) . ?
C5B C6B 1.528(3) . ?
C5B C8B 1.538(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C21B 1.542(3) . ?
C10B C11B 1.548(3) . ?
C10B C31B 1.553(3) . ?
C11B C16B 1.396(3) . ?
C11B C12B 1.396(3) . ?
C12B C13B 1.387(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.376(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.382(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.389(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.388(3) . ?
C21B C22B 1.395(3) . ?
C22B C23B 1.386(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.387(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.379(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.397(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.392(3) . ?
C31B C32B 1.400(3) . ?
C32B C33B 1.392(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.378(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.379(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.395(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N1B H1B 0.8800 . ?
N2B H2B 0.8800 . ?

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
O1A C1A N1A 121.04(19) . . ?
O1A C1A C10A 120.82(18) . . ?
N1A C1A C10A 118.08(17) . . ?
O2A C2A N2A 125.32(19) . . ?
O2A C2A C3A 121.14(19) . . ?
N2A C2A C3A 113.52(18) . . ?
N1A C3A C2A 108.98(17) . . ?
N1A C3A H3AA 109.9 . . ?
C2A C3A H3AA 109.9 . . ?
N1A C3A H3AB 109.9 . . ?
C2A C3A H3AB 109.9 . . ?
H3AA C3A H3AB 108.3 . . ?
N2A C4A C9A 106.64(17) . . ?
N2A C4A C5A 112.19(16) . . ?
C9A C4A C5A 114.74(18) . . ?
N2A C4A H4A 107.7 . . ?
C9A C4A H4A 107.7 . . ?
C5A C4A H4A 107.7 . . ?
C8A C5A C7A 109.6(2) . . ?
C8A C5A C6A 109.0(2) . . ?
C7A C5A C6A 108.8(2) . . ?
C8A C5A C4A 111.23(19) . . ?
C7A C5A C4A 108.81(18) . . ?
C6A C5A C4A 109.37(18) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C21A C10A C11A 112.58(16) . . ?
C21A C10A C31A 109.54(16) . . ?
C11A C10A C31A 109.17(16) . . ?
C21A C10A C1A 107.05(16) . . ?
C11A C10A C1A 107.07(16) . . ?
C31A C10A C1A 111.43(16) . . ?
C16A C11A C12A 117.9(2) . . ?
C16A C11A C10A 119.31(19) . . ?
C12A C11A C10A 122.79(19) . . ?
C13A C12A C11A 120.5(2) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A C12A 120.9(2) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 119.2(2) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C16A 120.3(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A C15A 121.2(2) . . ?
C11A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C26A C21A C22A 118.06(18) . . ?
C26A C21A C10A 122.70(18) . . ?
C22A C21A C10A 119.08(18) . . ?
C23A C22A C21A 121.2(2) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C22A C23A C24A 120.2(2) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C25A C24A C23A 119.4(2) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.4(2) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A C25A 120.7(2) . . ?
C21A C26A H26A 119.6 . . ?
C25A C26A H26A 119.6 . . ?
C36A C31A C32A 117.5(2) . . ?
C36A C31A C10A 122.68(18) . . ?
C32A C31A C10A 119.81(19) . . ?
C33A C32A C31A 121.4(2) . . ?
C33A C32A H32A 119.3 . . ?
C31A C32A H32A 119.3 . . ?
C34A C33A C32A 120.4(2) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C35A C34A C33A 118.8(2) . . ?
C35A C34A H34A 120.6 . . ?
C33A C34A H34A 120.6 . . ?
C34A C35A C36A 120.9(2) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C31A C36A C35A 120.9(2) . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C1A N1A C3A 121.72(18) . . ?
C1A N1A H1A 119.1 . . ?
C3A N1A H1A 119.1 . . ?
C2A N2A C4A 124.36(17) . . ?
C2A N2A H2A 117.8 . . ?
C4A N2A H2A 117.8 . . ?
O1B C1B N1B 121.28(19) . . ?
O1B C1B C10B 120.65(17) . . ?
N1B C1B C10B 118.03(17) . . ?
O2B C2B N2B 124.32(19) . . ?
O2B C2B C3B 120.18(19) . . ?
N2B C2B C3B 115.49(18) . . ?
N1B C3B C2B 107.83(18) . . ?
N1B C3B H3BA 110.1 . . ?
C2B C3B H3BA 110.1 . . ?
N1B C3B H3BB 110.1 . . ?
C2B C3B H3BB 110.1 . . ?
H3BA C3B H3BB 108.5 . . ?
N2B C4B C9B 110.2(2) . . ?
N2B C4B C5B 110.98(16) . . ?
C9B C4B C5B 115.6(2) . . ?
N2B C4B H4B 106.5 . . ?
C9B C4B H4B 106.5 . . ?
C5B C4B H4B 106.5 . . ?
C7B C5B C6B 109.3(2) . . ?
C7B C5B C4B 109.76(19) . . ?
C6B C5B C4B 111.68(19) . . ?
C7B C5B C8B 108.91(18) . . ?
C6B C5B C8B 108.48(19) . . ?
C4B C5B C8B 108.67(18) . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5B C8B H8BA 109.5 . . ?
C5B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C5B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C21B C10B C11B 112.06(15) . . ?
C21B C10B C1B 106.43(15) . . ?
C11B C10B C1B 107.22(16) . . ?
C21B C10B C31B 110.27(16) . . ?
C11B C10B C31B 108.82(15) . . ?
C1B C10B C31B 112.02(15) . . ?
C16B C11B C12B 117.8(2) . . ?
C16B C11B C10B 119.30(18) . . ?
C12B C11B C10B 122.92(19) . . ?
C13B C12B C11B 120.6(2) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C14B C13B C12B 120.9(2) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 119.4(2) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B C16B 120.1(2) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 121.2(2) . . ?
C15B C16B H16B 119.4 . . ?
C11B C16B H16B 119.4 . . ?
C26B C21B C22B 118.50(18) . . ?
C26B C21B C10B 123.29(18) . . ?
C22B C21B C10B 118.12(17) . . ?
C23B C22B C21B 121.0(2) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 120.1(2) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 119.5(2) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.6(2) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C21B C26B C25B 120.35(19) . . ?
C21B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
C36B C31B C32B 117.39(19) . . ?
C36B C31B C10B 122.93(18) . . ?
C32B C31B C10B 119.68(18) . . ?
C33B C32B C31B 121.4(2) . . ?
C33B C32B H32B 119.3 . . ?
C31B C32B H32B 119.3 . . ?
C34B C33B C32B 120.2(2) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C33B C34B C35B 119.2(2) . . ?
C33B C34B H34B 120.4 . . ?
C35B C34B H34B 120.4 . . ?
C34B C35B C36B 120.9(2) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C31B C36B C35B 120.8(2) . . ?
C31B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C1B N1B C3B 122.10(18) . . ?
C1B N1B H1B 118.9 . . ?
C3B N1B H1B 118.9 . . ?
C2B N2B C4B 120.85(17) . . ?
C2B N2B H2B 119.6 . . ?
C4B N2B H2B 119.6 . . ?

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
O2A C2A C3A N1A -3.7(3) . . . . ?
N2A C2A C3A N1A 174.73(19) . . . . ?
N2A C4A C5A C8A -64.8(2) . . . . ?
C9A C4A C5A C8A 57.1(3) . . . . ?
N2A C4A C5A C7A 56.0(3) . . . . ?
C9A C4A C5A C7A 177.9(2) . . . . ?
N2A C4A C5A C6A 174.7(2) . . . . ?
C9A C4A C5A C6A -63.4(3) . . . . ?
O1A C1A C10A C21A 43.1(2) . . . . ?
N1A C1A C10A C21A -139.73(19) . . . . ?
O1A C1A C10A C11A -77.9(2) . . . . ?
N1A C1A C10A C11A 99.3(2) . . . . ?
O1A C1A C10A C31A 162.80(19) . . . . ?
N1A C1A C10A C31A -20.0(3) . . . . ?
C21A C10A C11A C16A 78.0(2) . . . . ?
C31A C10A C11A C16A -43.9(2) . . . . ?
C1A C10A C11A C16A -164.65(17) . . . . ?
C21A C10A C11A C12A -103.7(2) . . . . ?
C31A C10A C11A C12A 134.5(2) . . . . ?
C1A C10A C11A C12A 13.7(2) . . . . ?
C16A C11A C12A C13A 1.1(3) . . . . ?
C10A C11A C12A C13A -177.3(2) . . . . ?
C11A C12A C13A C14A -1.5(4) . . . . ?
C12A C13A C14A C15A 0.1(4) . . . . ?
C13A C14A C15A C16A 1.7(3) . . . . ?
C12A C11A C16A C15A 0.7(3) . . . . ?
C10A C11A C16A C15A 179.17(18) . . . . ?
C14A C15A C16A C11A -2.1(3) . . . . ?
C11A C10A C21A C26A -27.8(3) . . . . ?
C31A C10A C21A C26A 93.9(2) . . . . ?
C1A C10A C21A C26A -145.14(19) . . . . ?
C11A C10A C21A C22A 157.08(19) . . . . ?
C31A C10A C21A C22A -81.3(2) . . . . ?
C1A C10A C21A C22A 39.7(2) . . . . ?
C26A C21A C22A C23A -0.5(3) . . . . ?
C10A C21A C22A C23A 174.85(19) . . . . ?
C21A C22A C23A C24A -0.2(3) . . . . ?
C22A C23A C24A C25A 1.0(3) . . . . ?
C23A C24A C25A C26A -1.0(3) . . . . ?
C22A C21A C26A C25A 0.5(3) . . . . ?
C10A C21A C26A C25A -174.68(19) . . . . ?
C24A C25A C26A C21A 0.2(3) . . . . ?
C21A C10A C31A C36A 12.2(3) . . . . ?
C11A C10A C31A C36A 135.9(2) . . . . ?
C1A C10A C31A C36A -106.1(2) . . . . ?
C21A C10A C31A C32A -168.72(18) . . . . ?
C11A C10A C31A C32A -45.0(2) . . . . ?
C1A C10A C31A C32A 73.0(2) . . . . ?
C36A C31A C32A C33A 1.9(3) . . . . ?
C10A C31A C32A C33A -177.25(19) . . . . ?
C31A C32A C33A C34A -1.3(3) . . . . ?
C32A C33A C34A C35A -0.3(4) . . . . ?
C33A C34A C35A C36A 1.1(4) . . . . ?
C32A C31A C36A C35A -1.1(3) . . . . ?
C10A C31A C36A C35A 178.1(2) . . . . ?
C34A C35A C36A C31A -0.4(4) . . . . ?
O1A C1A N1A C3A 0.2(3) . . . . ?
C10A C1A N1A C3A -177.04(19) . . . . ?
C2A C3A N1A C1A -174.62(19) . . . . ?
O2A C2A N2A C4A 8.1(3) . . . . ?
C3A C2A N2A C4A -170.27(19) . . . . ?
C9A C4A N2A C2A 131.2(2) . . . . ?
C5A C4A N2A C2A -102.4(2) . . . . ?
O2B C2B C3B N1B -10.0(3) . . . . ?
N2B C2B C3B N1B 171.04(19) . . . . ?
N2B C4B C5B C7B 52.9(2) . . . . ?
C9B C4B C5B C7B 179.4(2) . . . . ?
N2B C4B C5B C6B -68.5(2) . . . . ?
C9B C4B C5B C6B 58.0(3) . . . . ?
N2B C4B C5B C8B 171.88(17) . . . . ?
C9B C4B C5B C8B -61.6(3) . . . . ?
O1B C1B C10B C21B -43.8(2) . . . . ?
N1B C1B C10B C21B 138.81(19) . . . . ?
O1B C1B C10B C11B 76.3(2) . . . . ?
N1B C1B C10B C11B -101.1(2) . . . . ?
O1B C1B C10B C31B -164.37(18) . . . . ?
N1B C1B C10B C31B 18.2(3) . . . . ?
C21B C10B C11B C16B -75.8(2) . . . . ?
C1B C10B C11B C16B 167.73(17) . . . . ?
C31B C10B C11B C16B 46.4(2) . . . . ?
C21B C10B C11B C12B 104.3(2) . . . . ?
C1B C10B C11B C12B -12.1(2) . . . . ?
C31B C10B C11B C12B -133.5(2) . . . . ?
C16B C11B C12B C13B 0.1(3) . . . . ?
C10B C11B C12B C13B 179.92(19) . . . . ?
C11B C12B C13B C14B 0.8(4) . . . . ?
C12B C13B C14B C15B -0.7(4) . . . . ?
C13B C14B C15B C16B -0.3(3) . . . . ?
C14B C15B C16B C11B 1.1(3) . . . . ?
C12B C11B C16B C15B -1.0(3) . . . . ?
C10B C11B C16B C15B 179.14(18) . . . . ?
C11B C10B C21B C26B 22.3(3) . . . . ?
C1B C10B C21B C26B 139.21(19) . . . . ?
C31B C10B C21B C26B -99.1(2) . . . . ?
C11B C10B C21B C22B -161.10(18) . . . . ?
C1B C10B C21B C22B -44.2(2) . . . . ?
C31B C10B C21B C22B 77.5(2) . . . . ?
C26B C21B C22B C23B 1.9(3) . . . . ?
C10B C21B C22B C23B -174.90(19) . . . . ?
C21B C22B C23B C24B 0.2(3) . . . . ?
C22B C23B C24B C25B -1.7(3) . . . . ?
C23B C24B C25B C26B 1.3(3) . . . . ?
C22B C21B C26B C25B -2.3(3) . . . . ?
C10B C21B C26B C25B 174.27(19) . . . . ?
C24B C25B C26B C21B 0.8(3) . . . . ?
C21B C10B C31B C36B -10.4(3) . . . . ?
C11B C10B C31B C36B -133.7(2) . . . . ?
C1B C10B C31B C36B 107.9(2) . . . . ?
C21B C10B C31B C32B 170.39(17) . . . . ?
C11B C10B C31B C32B 47.1(2) . . . . ?
C1B C10B C31B C32B -71.3(2) . . . . ?
C36B C31B C32B C33B -2.9(3) . . . . ?
C10B C31B C32B C33B 176.36(18) . . . . ?
C31B C32B C33B C34B 2.1(3) . . . . ?
C32B C33B C34B C35B -0.3(3) . . . . ?
C33B C34B C35B C36B -0.6(4) . . . . ?
C32B C31B C36B C35B 1.9(3) . . . . ?
C10B C31B C36B C35B -177.3(2) . . . . ?
C34B C35B C36B C31B -0.2(4) . . . . ?
O1B C1B N1B C3B -3.9(3) . . . . ?
C10B C1B N1B C3B 173.5(2) . . . . ?
C2B C3B N1B C1B -166.1(2) . . . . ?
O2B C2B N2B C4B -3.2(3) . . . . ?
C3B C2B N2B C4B 175.78(19) . . . . ?
C9B C4B N2B C2B 85.3(3) . . . . ?
C5B C4B N2B C2B -145.32(19) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.030

