# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_JY-03-091
_database_code_depnum_ccdc_archive 'CCDC 2353935'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H28 N6 O2, H2 O'
_chemical_formula_sum            'C17 H30 N6 O3'
_chemical_formula_weight         366.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4842(6)
_cell_length_b                   10.3978(7)
_cell_length_c                   11.3997(8)
_cell_angle_alpha                114.680(2)
_cell_angle_beta                 111.139(2)
_cell_angle_gamma                91.753(2)
_cell_volume                     930.73(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.251
_cell_measurement_theta_min      2.157
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1545 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.8157.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3089
_reflns_number_total             4629
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+1.2793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.7640(2) 0.3728(2) 0.33321(18) 0.0297(4) Uani 1 1 d . . . . .
O002 O 0.7843(2) 0.83408(19) 0.69777(19) 0.0305(4) Uani 1 1 d . . . . .
O003 O 0.8063(2) 1.0748(2) 0.9457(2) 0.0357(5) Uani 1 1 d . . . . .
N004 N 0.5070(2) 0.3557(2) 0.2376(2) 0.0240(4) Uani 1 1 d . . . . .
N005 N 0.2977(2) 0.4617(2) -0.0941(2) 0.0230(4) Uani 1 1 d . . . . .
N006 N 0.2056(2) 0.6492(2) 0.2603(2) 0.0244(5) Uani 1 1 d . . . . .
N007 N 0.2206(2) 0.6518(2) 0.0619(2) 0.0233(4) Uani 1 1 d . . . . .
N008 N 0.3625(2) 0.2662(2) -0.0563(2) 0.0251(5) Uani 1 1 d . . . . .
N009 N 1.0308(3) 0.8073(2) 0.7500(2) 0.0289(5) Uani 1 1 d . . . . .
C00A C 0.3201(3) 0.3962(2) -0.0103(2) 0.0208(5) Uani 1 1 d . . . . .
C00B C 0.3026(3) 0.4597(2) 0.1186(2) 0.0197(5) Uani 1 1 d . . . . .
C00C C 0.3682(3) 0.4139(3) 0.2350(3) 0.0233(5) Uani 1 1 d . . . . .
C00D C 0.2409(3) 0.5846(2) 0.1448(2) 0.0203(5) Uani 1 1 d . . . . .
C00E C 0.8837(3) 0.7774(3) 0.6607(3) 0.0238(5) Uani 1 1 d . . . . .
C00F C 0.2549(3) 0.5873(3) -0.0488(3) 0.0241(5) Uani 1 1 d . . . . .
C00G C 0.6523(3) 0.4316(3) 0.3285(2) 0.0234(5) Uani 1 1 d . . . . .
C00H C 0.1243(3) 0.5622(3) 0.2981(3) 0.0286(6) Uani 1 1 d . . . . .
C00I C 0.6744(3) 0.5906(3) 0.4270(3) 0.0250(5) Uani 1 1 d . . . . .
C00J C 0.3434(3) 0.1677(3) 0.0002(3) 0.0289(6) Uani 1 1 d . . . . .
C00K C 0.8439(3) 0.6698(3) 0.5078(3) 0.0297(6) Uani 1 1 d . . . . .
C00L C 0.3952(3) 0.2104(3) -0.1816(3) 0.0329(6) Uani 1 1 d . . . . .
C00M C 0.1951(3) 0.8028(3) 0.3130(3) 0.0339(6) Uani 1 1 d . . . . .
C00N C 0.4801(3) 0.2025(3) 0.1375(3) 0.0298(6) Uani 1 1 d . . . . .
C00O C 0.0288(3) 0.8255(4) 0.2470(3) 0.0380(7) Uani 1 1 d . . . . .
C00P C 0.4217(4) 0.8605(4) 0.5380(3) 0.0422(7) Uani 1 1 d . . . . .
C00Q C 0.2606(4) 0.8792(4) 0.4728(3) 0.0426(7) Uani 1 1 d . . . . .
H00C H 0.394(3) 0.501(3) 0.327(3) 0.017(6) Uiso 1 1 d . . . . .
H00F H 0.245(3) 0.635(3) -0.108(3) 0.022(6) Uiso 1 1 d . . . . .
H00E H 0.100(3) 0.462(3) 0.232(3) 0.018(6) Uiso 1 1 d . . . . .
H00D H 0.293(3) 0.339(3) 0.229(3) 0.021(6) Uiso 1 1 d . . . . .
H00K H 0.336(3) 0.072(3) -0.067(3) 0.028(7) Uiso 1 1 d . . . . .
H00I H 0.617(3) 0.636(3) 0.374(3) 0.031(7) Uiso 1 1 d . . . . .
H00S H 0.576(3) 0.185(3) 0.119(3) 0.025(7) Uiso 1 1 d . . . . .
H00M H 0.908(3) 0.600(3) 0.506(3) 0.035(8) Uiso 1 1 d . . . . .
H00J H 0.631(3) 0.595(3) 0.496(3) 0.032(7) Uiso 1 1 d . . . . .
H00O H 0.442(4) 0.291(4) -0.191(3) 0.047(9) Uiso 1 1 d . . . . .
H00G H 0.189(3) 0.574(3) 0.395(3) 0.033(8) Uiso 1 1 d . . . . .
H00L H 0.240(3) 0.169(3) 0.013(3) 0.032(7) Uiso 1 1 d . . . . .
H00P H 0.467(3) 0.148(3) -0.172(3) 0.036(8) Uiso 1 1 d . . . . .
H00T H 0.458(3) 0.143(3) 0.176(3) 0.031(7) Uiso 1 1 d . . . . .
H00X H 0.426(4) 0.758(4) 0.531(3) 0.045(9) Uiso 1 1 d . . . . .
H00 H 0.811(4) 1.002(4) 0.868(4) 0.066(12) Uiso 1 1 d . . . . .
H00U H -0.031(4) 0.780(4) 0.279(4) 0.053(10) Uiso 1 1 d . . . . .
H00A H 1.092(4) 0.758(3) 0.720(3) 0.037(8) Uiso 1 1 d . . . . .
H00H H 0.024(4) 0.591(3) 0.298(3) 0.039(8) Uiso 1 1 d . . . . .
H00V H 0.025(4) 0.930(4) 0.290(4) 0.066(11) Uiso 1 1 d . . . . .
H00Y H 0.477(5) 0.931(4) 0.647(5) 0.075(12) Uiso 1 1 d . . . . .
H00Q H 0.297(4) 0.154(4) -0.270(4) 0.047(9) Uiso 1 1 d . . . . .
H H 0.805(4) 1.151(4) 0.927(4) 0.060(11) Uiso 1 1 d . . . . .
H00N H 0.871(4) 0.727(4) 0.465(3) 0.046(9) Uiso 1 1 d . . . . .
H00W H -0.013(4) 0.771(4) 0.134(4) 0.058(10) Uiso 1 1 d . . . . .
HA H 0.488(4) 0.884(4) 0.490(4) 0.064(11) Uiso 1 1 d . . . . .
H00B H 1.060(4) 0.867(4) 0.846(4) 0.046(9) Uiso 1 1 d . . . . .
H00R H 0.272(3) 0.848(3) 0.288(3) 0.024(7) Uiso 1 1 d . . . . .
H00Z H 0.184(4) 0.840(4) 0.508(4) 0.060(10) Uiso 1 1 d . . . . .
HB H 0.239(5) 0.992(5) 0.494(4) 0.083(13) Uiso 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
O001 C00G 1.236(3) . ?
O002 C00E 1.236(3) . ?
O003 H00 0.91(4) . ?
O003 H 0.90(4) . ?
N004 C00C 1.461(3) . ?
N004 C00G 1.348(3) . ?
N004 C00N 1.467(3) . ?
N005 C00A 1.352(3) . ?
N005 C00F 1.326(3) . ?
N006 C00D 1.374(3) . ?
N006 C00H 1.457(3) . ?
N006 C00M 1.475(3) . ?
N007 C00D 1.359(3) . ?
N007 C00F 1.323(3) . ?
N008 C00A 1.362(3) . ?
N008 C00J 1.456(3) . ?
N008 C00L 1.453(3) . ?
N009 C00E 1.329(3) . ?
N009 H00A 0.85(3) . ?
N009 H00B 0.93(4) . ?
C00A C00B 1.412(3) . ?
C00B C00C 1.524(3) . ?
C00B C00D 1.403(3) . ?
C00C H00C 0.99(3) . ?
C00C H00D 1.00(3) . ?
C00E C00K 1.517(3) . ?
C00F H00F 0.98(3) . ?
C00G C00I 1.515(3) . ?
C00H H00E 0.96(3) . ?
C00H H00G 1.01(3) . ?
C00H H00H 1.00(3) . ?
C00I C00K 1.526(4) . ?
C00I H00I 0.95(3) . ?
C00I H00J 1.00(3) . ?
C00J C00N 1.516(4) . ?
C00J H00K 0.95(3) . ?
C00J H00L 1.04(3) . ?
C00K H00M 0.96(3) . ?
C00K H00N 0.99(3) . ?
C00L H00O 1.00(3) . ?
C00L H00P 0.96(3) . ?
C00L H00Q 1.01(3) . ?
C00M C00O 1.558(4) . ?
C00M C00Q 1.510(4) . ?
C00M H00R 1.04(3) . ?
C00N H00S 1.01(3) . ?
C00N H00T 0.94(3) . ?
C00O H00U 0.98(4) . ?
C00O H00V 0.99(4) . ?
C00O H00W 1.07(4) . ?
C00P C00Q 1.498(4) . ?
C00P H00X 1.04(3) . ?
C00P H00Y 1.05(4) . ?
C00P HA 1.05(4) . ?
C00Q H00Z 1.09(4) . ?
C00Q HB 1.13(4) . ?

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
H00 O003 H 103(3) . . ?
C00C N004 C00N 115.7(2) . . ?
C00G N004 C00C 124.2(2) . . ?
C00G N004 C00N 120.1(2) . . ?
C00F N005 C00A 115.6(2) . . ?
C00D N006 C00H 120.6(2) . . ?
C00D N006 C00M 119.2(2) . . ?
C00H N006 C00M 116.3(2) . . ?
C00F N007 C00D 115.6(2) . . ?
C00A N008 C00J 120.0(2) . . ?
C00A N008 C00L 120.7(2) . . ?
C00L N008 C00J 118.1(2) . . ?
C00E N009 H00A 118(2) . . ?
C00E N009 H00B 119(2) . . ?
H00A N009 H00B 121(3) . . ?
N005 C00A N008 116.2(2) . . ?
N005 C00A C00B 121.9(2) . . ?
N008 C00A C00B 121.9(2) . . ?
C00A C00B C00C 123.6(2) . . ?
C00D C00B C00A 115.8(2) . . ?
C00D C00B C00C 119.9(2) . . ?
N004 C00C C00B 113.3(2) . . ?
N004 C00C H00C 109.1(14) . . ?
N004 C00C H00D 106.6(14) . . ?
C00B C00C H00C 107.4(14) . . ?
C00B C00C H00D 113.6(15) . . ?
H00C C00C H00D 107(2) . . ?
N006 C00D C00B 121.3(2) . . ?
N007 C00D N006 116.8(2) . . ?
N007 C00D C00B 121.8(2) . . ?
O002 C00E N009 122.8(2) . . ?
O002 C00E C00K 121.3(2) . . ?
N009 C00E C00K 115.9(2) . . ?
N005 C00F H00F 114.1(15) . . ?
N007 C00F N005 128.5(2) . . ?
N007 C00F H00F 117.4(15) . . ?
O001 C00G N004 121.0(2) . . ?
O001 C00G C00I 120.9(2) . . ?
N004 C00G C00I 118.1(2) . . ?
N006 C00H H00E 110.9(15) . . ?
N006 C00H H00G 110.9(16) . . ?
N006 C00H H00H 111.2(17) . . ?
H00E C00H H00G 108(2) . . ?
H00E C00H H00H 108(2) . . ?
H00G C00H H00H 108(2) . . ?
C00G C00I C00K 113.0(2) . . ?
C00G C00I H00I 109.4(17) . . ?
C00G C00I H00J 107.0(16) . . ?
C00K C00I H00I 110.2(17) . . ?
C00K C00I H00J 109.2(16) . . ?
H00I C00I H00J 108(2) . . ?
N008 C00J C00N 111.8(2) . . ?
N008 C00J H00K 108.5(17) . . ?
N008 C00J H00L 110.1(16) . . ?
C00N C00J H00K 108.2(17) . . ?
C00N C00J H00L 111.3(16) . . ?
H00K C00J H00L 107(2) . . ?
C00E C00K C00I 113.0(2) . . ?
C00E C00K H00M 109.2(18) . . ?
C00E C00K H00N 105.6(19) . . ?
C00I C00K H00M 109.1(18) . . ?
C00I C00K H00N 111.4(19) . . ?
H00M C00K H00N 109(3) . . ?
N008 C00L H00O 110.9(19) . . ?
N008 C00L H00P 107.5(18) . . ?
N008 C00L H00Q 110.5(18) . . ?
H00O C00L H00P 110(3) . . ?
H00O C00L H00Q 108(3) . . ?
H00P C00L H00Q 110(3) . . ?
N006 C00M C00O 113.5(2) . . ?
N006 C00M C00Q 110.8(2) . . ?
N006 C00M H00R 104.4(15) . . ?
C00O C00M H00R 111.3(15) . . ?
C00Q C00M C00O 111.3(2) . . ?
C00Q C00M H00R 104.9(15) . . ?
N004 C00N C00J 109.4(2) . . ?
N004 C00N H00S 108.6(15) . . ?
N004 C00N H00T 110.0(17) . . ?
C00J C00N H00S 109.4(15) . . ?
C00J C00N H00T 109.1(17) . . ?
H00S C00N H00T 110(2) . . ?
C00M C00O H00U 104(2) . . ?
C00M C00O H00V 111(2) . . ?
C00M C00O H00W 109.1(19) . . ?
H00U C00O H00V 106(3) . . ?
H00U C00O H00W 111(3) . . ?
H00V C00O H00W 116(3) . . ?
C00Q C00P H00X 113.6(18) . . ?
C00Q C00P H00Y 113(2) . . ?
C00Q C00P HA 109(2) . . ?
H00X C00P H00Y 104(3) . . ?
H00X C00P HA 110(3) . . ?
H00Y C00P HA 107(3) . . ?
C00M C00Q H00Z 109.5(19) . . ?
C00M C00Q HB 101(2) . . ?
C00P C00Q C00M 112.0(3) . . ?
C00P C00Q H00Z 111.2(19) . . ?
C00P C00Q HB 120(2) . . ?
H00Z C00Q HB 102(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
O001 C00G C00I C00K 10.2(3) . . . . ?
O002 C00E C00K C00I -26.2(4) . . . . ?
N004 C00G C00I C00K -171.0(2) . . . . ?
N005 C00A C00B C00C -162.3(2) . . . . ?
N005 C00A C00B C00D 8.2(3) . . . . ?
N006 C00M C00Q C00P 53.6(4) . . . . ?
N008 C00A C00B C00C 16.8(3) . . . . ?
N008 C00A C00B C00D -172.7(2) . . . . ?
N008 C00J C00N N004 53.4(3) . . . . ?
N009 C00E C00K C00I 154.7(2) . . . . ?
C00A N005 C00F N007 -5.4(4) . . . . ?
C00A N008 C00J C00N -85.1(3) . . . . ?
C00A C00B C00C N004 28.3(3) . . . . ?
C00A C00B C00D N006 174.3(2) . . . . ?
C00A C00B C00D N007 -9.2(3) . . . . ?
C00C N004 C00G O001 174.0(2) . . . . ?
C00C N004 C00G C00I -4.8(3) . . . . ?
C00C N004 C00N C00J 37.4(3) . . . . ?
C00C C00B C00D N006 -14.8(3) . . . . ?
C00C C00B C00D N007 161.7(2) . . . . ?
C00D N006 C00M C00O 91.7(3) . . . . ?
C00D N006 C00M C00Q -142.1(2) . . . . ?
C00D N007 C00F N005 4.4(4) . . . . ?
C00D C00B C00C N004 -141.8(2) . . . . ?
C00F N005 C00A N008 179.3(2) . . . . ?
C00F N005 C00A C00B -1.5(3) . . . . ?
C00F N007 C00D N006 -179.8(2) . . . . ?
C00F N007 C00D C00B 3.5(3) . . . . ?
C00G N004 C00C C00B 100.4(3) . . . . ?
C00G N004 C00N C00J -145.5(2) . . . . ?
C00G C00I C00K C00E -140.1(2) . . . . ?
C00H N006 C00D N007 138.6(2) . . . . ?
C00H N006 C00D C00B -44.7(3) . . . . ?
C00H N006 C00M C00O -66.2(3) . . . . ?
C00H N006 C00M C00Q 59.9(3) . . . . ?
C00J N008 C00A N005 -161.1(2) . . . . ?
C00J N008 C00A C00B 19.7(3) . . . . ?
C00L N008 C00A N005 5.6(3) . . . . ?
C00L N008 C00A C00B -173.6(2) . . . . ?
C00L N008 C00J C00N 107.9(3) . . . . ?
C00M N006 C00D N007 -18.4(3) . . . . ?
C00M N006 C00D C00B 158.3(2) . . . . ?
C00N N004 C00C C00B -82.6(3) . . . . ?
C00N N004 C00G O001 -2.9(4) . . . . ?
C00N N004 C00G C00I 178.3(2) . . . . ?
C00O C00M C00Q C00P -179.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_JY-02-162
_database_code_depnum_ccdc_archive 'CCDC 2353938'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 N2 O2'
_chemical_formula_sum            'C14 H20 N2 O2'
_chemical_formula_weight         248.32
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   6.5324(2)
_cell_length_b                   9.4931(4)
_cell_length_c                   21.5113(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1333.97(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.247
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.9764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66933
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3157
_reflns_number_total             3315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.5511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00G), C00C(H00H), C00E(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00C,H00D), C00A(H00E,H00F), C00D(H00I,H00J)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00F(H00L), C00G(H00M), C00I(H00Q)
2.d X=CH2 refined with riding coordinates:
 N004(H00A,H00B)
2.e Idealised Me refined as rotating group:
 C00H(H00N,H00O,H00P)
2.f Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.94922(19) -0.07720(12) 0.68454(6) 0.0155(3) Uani 1 1 d . . . . .
H001 H 1.067049 -0.074577 0.700131 0.023 Uiso 1 1 calc R U . . .
O002 O 0.65311(19) 0.43575(14) 0.78078(6) 0.0202(3) Uani 1 1 d . . . . .
N003 N 0.5771(2) 0.26888(14) 0.63626(6) 0.0114(3) Uani 1 1 d . . . . .
N004 N 0.3943(2) 0.29411(15) 0.74902(7) 0.0160(3) Uani 1 1 d . . . . .
H00A H 0.313047 0.321055 0.779417 0.019 Uiso 1 1 calc R U . . .
H00B H 0.351436 0.231677 0.721720 0.019 Uiso 1 1 calc R U . . .
C005 C 0.6375(3) 0.49254(17) 0.57407(8) 0.0128(3) Uani 1 1 d . . . . .
C006 C 0.5822(3) 0.34787(17) 0.74433(7) 0.0128(3) Uani 1 1 d . . . . .
C007 C 0.6766(3) 0.18705(17) 0.58669(7) 0.0127(3) Uani 1 1 d . . . . .
H00C H 0.798911 0.238411 0.571699 0.015 Uiso 1 1 calc R U . . .
H00D H 0.580937 0.176332 0.551315 0.015 Uiso 1 1 calc R U . . .
C008 C 0.6522(3) 0.47460(17) 0.50963(8) 0.0145(3) Uani 1 1 d . . . . .
H008 H 0.568996 0.406227 0.489584 0.017 Uiso 1 1 calc R U . . .
C009 C 0.7870(3) 0.55566(18) 0.47453(8) 0.0164(3) Uani 1 1 d . . . . .
H009 H 0.794401 0.542804 0.430792 0.020 Uiso 1 1 calc R U . . .
C00A C 0.7400(3) 0.04223(16) 0.61003(8) 0.0128(3) Uani 1 1 d . . . . .
H00E H 0.618713 -0.009172 0.625705 0.015 Uiso 1 1 calc R U . . .
H00F H 0.800510 -0.012943 0.575559 0.015 Uiso 1 1 calc R U . . .
C00B C 0.7102(3) 0.28826(16) 0.69070(7) 0.0114(3) Uani 1 1 d . . . . .
H00G H 0.823615 0.354931 0.680285 0.014 Uiso 1 1 calc R U . . .
C00C C 0.8957(3) 0.05954(17) 0.66183(7) 0.0130(3) Uani 1 1 d . . . . .
H00H H 1.020551 0.108091 0.645532 0.016 Uiso 1 1 calc R U . . .
C00D C 0.8000(3) 0.14722(17) 0.71366(7) 0.0128(3) Uani 1 1 d . . . . .
H00I H 0.905366 0.166741 0.745599 0.015 Uiso 1 1 calc R U . . .
H00J H 0.689783 0.091691 0.733599 0.015 Uiso 1 1 calc R U . . .
C00E C 0.4910(3) 0.40539(17) 0.61346(8) 0.0131(3) Uani 1 1 d . . . . .
H00K H 0.460245 0.462919 0.651270 0.016 Uiso 1 1 calc R U . . .
C00F C 0.8985(3) 0.67414(18) 0.56714(9) 0.0182(3) Uani 1 1 d . . . . .
H00L H 0.982968 0.741998 0.587015 0.022 Uiso 1 1 calc R U . . .
C00G C 0.9110(3) 0.65531(18) 0.50324(9) 0.0184(3) Uani 1 1 d . . . . .
H00M H 1.003631 0.710172 0.479312 0.022 Uiso 1 1 calc R U . . .
C00H C 0.2855(3) 0.37746(19) 0.58167(8) 0.0184(4) Uani 1 1 d . . . . .
H00N H 0.305357 0.311591 0.547120 0.028 Uiso 1 1 calc R U . . .
H00O H 0.229687 0.466257 0.565768 0.028 Uiso 1 1 calc R U . . .
H00P H 0.189722 0.336650 0.611767 0.028 Uiso 1 1 calc R U . . .
C00I C 0.7626(3) 0.59395(17) 0.60212(8) 0.0155(3) Uani 1 1 d . . . . .
H00Q H 0.754523 0.608234 0.645758 0.019 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
O001 H001 0.8400 . ?
O001 C00C 1.4302(19) . ?
O002 C006 1.235(2) . ?
N003 C007 1.471(2) . ?
N003 C00B 1.470(2) . ?
N003 C00E 1.496(2) . ?
N004 H00A 0.8800 . ?
N004 H00B 0.8800 . ?
N004 C006 1.333(2) . ?
C005 C008 1.400(2) . ?
C005 C00E 1.523(2) . ?
C005 C00I 1.399(2) . ?
C006 C00B 1.533(2) . ?
C007 H00C 0.9900 . ?
C007 H00D 0.9900 . ?
C007 C00A 1.521(2) . ?
C008 H008 0.9500 . ?
C008 C009 1.392(2) . ?
C009 H009 0.9500 . ?
C009 C00G 1.390(3) . ?
C00A H00E 0.9900 . ?
C00A H00F 0.9900 . ?
C00A C00C 1.518(2) . ?
C00B H00G 1.0000 . ?
C00B C00D 1.543(2) . ?
C00C H00H 1.0000 . ?
C00C C00D 1.526(2) . ?
C00D H00I 0.9900 . ?
C00D H00J 0.9900 . ?
C00E H00K 1.0000 . ?
C00E C00H 1.530(2) . ?
C00F H00L 0.9500 . ?
C00F C00G 1.388(3) . ?
C00F C00I 1.391(3) . ?
C00G H00M 0.9500 . ?
C00H H00N 0.9800 . ?
C00H H00O 0.9800 . ?
C00H H00P 0.9800 . ?
C00I H00Q 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
C00C O001 H001 109.5 . . ?
C007 N003 C00E 112.72(12) . . ?
C00B N003 C007 112.49(13) . . ?
C00B N003 C00E 112.04(12) . . ?
H00A N004 H00B 120.0 . . ?
C006 N004 H00A 120.0 . . ?
C006 N004 H00B 120.0 . . ?
C008 C005 C00E 121.87(15) . . ?
C00I C005 C008 118.08(15) . . ?
C00I C005 C00E 120.06(15) . . ?
O002 C006 N004 123.77(15) . . ?
O002 C006 C00B 121.51(15) . . ?
N004 C006 C00B 114.69(14) . . ?
N003 C007 H00C 109.4 . . ?
N003 C007 H00D 109.4 . . ?
N003 C007 C00A 111.01(13) . . ?
H00C C007 H00D 108.0 . . ?
C00A C007 H00C 109.4 . . ?
C00A C007 H00D 109.4 . . ?
C005 C008 H008 119.6 . . ?
C009 C008 C005 120.87(16) . . ?
C009 C008 H008 119.6 . . ?
C008 C009 H009 119.9 . . ?
C00G C009 C008 120.25(15) . . ?
C00G C009 H009 119.9 . . ?
C007 C00A H00E 109.9 . . ?
C007 C00A H00F 109.9 . . ?
H00E C00A H00F 108.3 . . ?
C00C C00A C007 109.09(13) . . ?
C00C C00A H00E 109.9 . . ?
C00C C00A H00F 109.9 . . ?
N003 C00B C006 108.87(13) . . ?
N003 C00B H00G 109.8 . . ?
N003 C00B C00D 111.80(13) . . ?
C006 C00B H00G 109.8 . . ?
C006 C00B C00D 106.66(13) . . ?
C00D C00B H00G 109.8 . . ?
O001 C00C C00A 108.44(13) . . ?
O001 C00C H00H 109.8 . . ?
O001 C00C C00D 110.22(13) . . ?
C00A C00C H00H 109.8 . . ?
C00A C00C C00D 108.72(13) . . ?
C00D C00C H00H 109.8 . . ?
C00B C00D H00I 108.9 . . ?
C00B C00D H00J 108.9 . . ?
C00C C00D C00B 113.28(13) . . ?
C00C C00D H00I 108.9 . . ?
C00C C00D H00J 108.9 . . ?
H00I C00D H00J 107.7 . . ?
N003 C00E C005 114.63(13) . . ?
N003 C00E H00K 106.4 . . ?
N003 C00E C00H 109.07(13) . . ?
C005 C00E H00K 106.4 . . ?
C005 C00E C00H 113.39(14) . . ?
C00H C00E H00K 106.4 . . ?
C00G C00F H00L 119.9 . . ?
C00G C00F C00I 120.18(16) . . ?
C00I C00F H00L 119.9 . . ?
C009 C00G H00M 120.2 . . ?
C00F C00G C009 119.55(16) . . ?
C00F C00G H00M 120.2 . . ?
C00E C00H H00N 109.5 . . ?
C00E C00H H00O 109.5 . . ?
C00E C00H H00P 109.5 . . ?
H00N C00H H00O 109.5 . . ?
H00N C00H H00P 109.5 . . ?
H00O C00H H00P 109.5 . . ?
C005 C00I H00Q 119.5 . . ?
C00F C00I C005 121.07(16) . . ?
C00F C00I H00Q 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
O001 C00C C00D C00B -171.78(13) . . . . ?
O002 C006 C00B N003 -142.86(15) . . . . ?
O002 C006 C00B C00D 96.36(18) . . . . ?
N003 C007 C00A C00C -62.26(17) . . . . ?
N003 C00B C00D C00C 49.41(18) . . . . ?
N004 C006 C00B N003 39.11(18) . . . . ?
N004 C006 C00B C00D -81.68(16) . . . . ?
C005 C008 C009 C00G 0.5(3) . . . . ?
C006 C00B C00D C00C 168.30(14) . . . . ?
C007 N003 C00B C006 -168.89(13) . . . . ?
C007 N003 C00B C00D -51.31(18) . . . . ?
C007 N003 C00E C005 -48.53(18) . . . . ?
C007 N003 C00E C00H 79.82(17) . . . . ?
C007 C00A C00C O001 178.27(13) . . . . ?
C007 C00A C00C C00D 58.43(17) . . . . ?
C008 C005 C00E N003 88.04(19) . . . . ?
C008 C005 C00E C00H -38.1(2) . . . . ?
C008 C005 C00I C00F -0.4(2) . . . . ?
C008 C009 C00G C00F -0.4(3) . . . . ?
C00A C00C C00D C00B -53.05(17) . . . . ?
C00B N003 C007 C00A 58.71(17) . . . . ?
C00B N003 C00E C005 79.55(17) . . . . ?
C00B N003 C00E C00H -152.09(13) . . . . ?
C00E N003 C007 C00A -173.44(13) . . . . ?
C00E N003 C00B C006 62.90(16) . . . . ?
C00E N003 C00B C00D -179.52(13) . . . . ?
C00E C005 C008 C009 179.89(15) . . . . ?
C00E C005 C00I C00F 179.59(15) . . . . ?
C00G C00F C00I C005 0.5(3) . . . . ?
C00I C005 C008 C009 -0.1(2) . . . . ?
C00I C005 C00E N003 -91.92(18) . . . . ?
C00I C005 C00E C00H 141.94(16) . . . . ?
C00I C00F C00G C009 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_JY-02-090
_database_code_depnum_ccdc_archive 'CCDC 2353936'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H39 N5 O3'
_chemical_formula_sum            'C31 H39 N5 O3'
_chemical_formula_weight         529.67
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.2988(6)
_cell_length_b                   12.7745(11)
_cell_length_c                   18.4302(14)
_cell_angle_alpha                103.810(3)
_cell_angle_beta                 97.871(3)
_cell_angle_gamma                104.236(3)
_cell_volume                     1365.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8996
_cell_measurement_temperature    100.10
_cell_measurement_theta_max      28.431
_cell_measurement_theta_min      2.326
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.8129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47655
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      100.10
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                8856
_reflns_number_total             13071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+1.5997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C019(H019), C01F(H01H), C01P(H6), C020(H020)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00Q(H00C,H00D), C00T(H00E,H00F), C00U(H00J,H00K), C00Y(H00M,
 H00N), C01B(H01W,H01X), C01I(H2,H), C01J(H3,HA), C01L(H01J,H01K), C01N(H01L,
 H01M), C01S(H01N,H01O), C01W(H8,HD), C024(H02F,H02G), C025(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00P(H00P), C00S(H00S), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C014(H014), C017(H017), C018(H018), C01C(H01D),
 C01D(H01), C01G(H01I), C01H(H1), C01M(H5), C01T(H7), C01V(H01V), C01X(H9),
 C01Y(H01Y), C01Z(H01Z), C022(H022)
2.d Idealised Me refined as rotating group:
 C00W(H00G,H00H,H00I), C015(H01A,H01B,H01C), C01A(H01S,H01T,H01U), C01E(H01E,
 H01F,H01G), C01K(H4,HB,HC), C01U(H01P,H01Q,H01R), C023(H02C,H02D,H02E),
 C026(H02H,H02I,H02J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.8490(7) 0.2882(4) 0.7719(2) 0.0209(10) Uani 1 1 d . . . . .
O002 O 0.5962(7) 0.3877(3) 0.7879(2) 0.0175(9) Uani 1 1 d . . . . .
O003 O 0.3918(7) 0.5926(3) 0.2197(2) 0.0221(10) Uani 1 1 d . . . . .
O004 O 0.4972(7) -0.0771(3) 0.8942(2) 0.0234(9) Uani 1 1 d . . . . .
N005 N 0.0476(8) 0.2397(4) 0.5531(3) 0.0152(11) Uani 1 1 d . . . . .
N006 N 1.1989(8) 0.9304(4) 0.4678(3) 0.0166(11) Uani 1 1 d . . . . .
O007 O 0.5242(7) 1.1339(4) 0.1327(2) 0.0298(10) Uani 1 1 d . . . . .
O008 O 0.1419(8) 0.6944(4) 0.2226(3) 0.0259(11) Uani 1 1 d . . . . .
N009 N 0.4792(8) 0.2099(4) 0.7158(3) 0.0148(11) Uani 1 1 d . . . . .
N00A N -0.1589(8) -0.0617(4) 0.6052(3) 0.0160(11) Uani 1 1 d . . . . .
N00B N 1.1543(9) 1.0489(4) 0.3874(3) 0.0174(11) Uani 1 1 d . . . . .
N00C N 0.1434(9) -0.0049(4) 0.7104(3) 0.0152(11) Uani 1 1 d . . . . .
C00D C 0.3516(10) 0.4208(5) 0.5918(3) 0.0166(13) Uani 1 1 d . . . . .
N00E N 0.5026(8) 0.7719(4) 0.2903(3) 0.0177(11) Uani 1 1 d . . . . .
N00F N 0.8562(9) 1.0001(4) 0.2867(3) 0.0181(12) Uani 1 1 d . . . . .
C00G C 0.5058(10) 0.0998(5) 0.6831(3) 0.0162(13) Uani 1 1 d . . . . .
H00A H 0.667567 0.105996 0.692228 0.019 Uiso 1 1 calc R U . . .
H00B H 0.449765 0.077804 0.627164 0.019 Uiso 1 1 calc R U . . .
N00H N 0.9462(9) 0.7559(4) 0.4480(3) 0.0170(11) Uani 1 1 d . . . . .
C00I C 0.6586(10) 0.2947(5) 0.7600(3) 0.0150(13) Uani 1 1 d . . . . .
N00J N -0.2027(8) 0.0635(4) 0.5303(3) 0.0152(11) Uani 1 1 d . . . . .
C00K C 0.7633(11) 0.4950(5) 0.8304(3) 0.0198(14) Uani 1 1 d . . . . .
C00L C 0.3601(12) 0.3971(6) 0.3906(4) 0.0246(15) Uani 1 1 d . . . . .
H00L H 0.214301 0.356402 0.393031 0.030 Uiso 1 1 calc R U . . .
C00M C 0.0245(10) 0.0184(5) 0.6496(3) 0.0133(13) Uani 1 1 d . . . . .
C00N C -0.0173(10) 0.1427(5) 0.5749(3) 0.0132(13) Uani 1 1 d . . . . .
C00O C 0.2753(11) 0.5943(5) 0.6503(4) 0.0239(15) Uani 1 1 d . . . . .
H00O H 0.176776 0.631801 0.672369 0.029 Uiso 1 1 calc R U . . .
C00P C 1.2602(11) 1.0217(5) 0.4440(4) 0.0197(14) Uani 1 1 d . . . . .
H00P H 1.399119 1.074618 0.471378 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.2863(10) 0.2936(5) 0.5601(3) 0.0173(13) Uani 1 1 d . . . . .
H00C H 0.324480 0.274266 0.509190 0.021 Uiso 1 1 calc R U . . .
H00D H 0.374890 0.263108 0.594035 0.021 Uiso 1 1 calc R U . . .
C00R C 0.9677(10) 0.9688(5) 0.3442(3) 0.0165(14) Uani 1 1 d . . . . .
C00S C 0.5610(11) 0.4840(5) 0.5868(3) 0.0209(14) Uani 1 1 d . . . . .
H00S H 0.660623 0.446674 0.565406 0.025 Uiso 1 1 calc R U . . .
C00T C 0.2506(10) 0.2202(5) 0.7068(3) 0.0152(13) Uani 1 1 d . . . . .
H00E H 0.252497 0.293825 0.697903 0.018 Uiso 1 1 calc R U . . .
H00F H 0.196933 0.218364 0.754665 0.018 Uiso 1 1 calc R U . . .
C00U C 0.7356(10) 0.7648(5) 0.2959(3) 0.0150(13) Uani 1 1 d . . . . .
H00J H 0.779604 0.763039 0.246196 0.018 Uiso 1 1 calc R U . . .
H00K H 0.743596 0.694089 0.307806 0.018 Uiso 1 1 calc R U . . .
C00V C 0.0909(10) 0.1274(5) 0.6415(3) 0.0142(13) Uani 1 1 d . . . . .
C00W C -0.0957(11) 0.2502(6) 0.4877(4) 0.0207(15) Uani 1 1 d . . . . .
H00G H -0.077862 0.201088 0.440651 0.031 Uiso 1 1 calc R U . . .
H00H H -0.053370 0.328498 0.485865 0.031 Uiso 1 1 calc R U . . .
H00I H -0.252283 0.228041 0.492655 0.031 Uiso 1 1 calc R U . . .
C00X C 0.5019(12) 0.3400(6) 0.3617(4) 0.0278(17) Uani 1 1 d . . . . .
H00X H 0.455926 0.260037 0.345061 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.7104(11) 0.7015(5) 0.4441(3) 0.0187(14) Uani 1 1 d . . . . .
H00M H 0.617635 0.732657 0.412065 0.022 Uiso 1 1 calc R U . . .
H00N H 0.679439 0.720751 0.496151 0.022 Uiso 1 1 calc R U . . .
C00Z C 0.8966(10) 0.8639(5) 0.3572(3) 0.0152(13) Uani 1 1 d . . . . .
C010 C 0.4281(11) 0.5143(5) 0.4165(3) 0.0220(15) Uani 1 1 d . . . . .
H010 H 0.329546 0.553050 0.437297 0.026 Uiso 1 1 calc R U . . .
C011 C 0.7787(12) 0.5164(6) 0.3813(4) 0.0250(15) Uani 1 1 d . . . . .
H011 H 0.922228 0.556628 0.376663 0.030 Uiso 1 1 calc R U . . .
C012 C 0.2121(11) 0.4776(5) 0.6245(3) 0.0196(14) Uani 1 1 d . . . . .
H012 H 0.070152 0.435896 0.629501 0.023 Uiso 1 1 calc R U . . .
C013 C 1.0113(10) 0.8517(5) 0.4247(3) 0.0156(13) Uani 1 1 d . . . . .
C014 C 0.1004(13) 1.2230(6) -0.0836(4) 0.0277(16) Uani 1 1 d . . . . .
H014 H -0.009868 1.235310 -0.118641 0.033 Uiso 1 1 calc R U . . .
C015 C 0.6210(13) 0.5752(6) 0.8402(4) 0.0320(17) Uani 1 1 d . . . . .
H01A H 0.543801 0.573903 0.789977 0.048 Uiso 1 1 calc R U . . .
H01B H 0.716919 0.651668 0.867001 0.048 Uiso 1 1 calc R U . . .
H01C H 0.510216 0.551973 0.870158 0.048 Uiso 1 1 calc R U . . .
C016 C 0.5893(12) -0.1865(5) 0.9772(4) 0.0225(15) Uani 1 1 d . . . . .
C017 C 0.6253(12) 0.6002(6) 0.6126(4) 0.0253(16) Uani 1 1 d . . . . .
H017 H 0.768715 0.641978 0.608840 0.030 Uiso 1 1 calc R U . . .
C018 C -0.2646(10) -0.0309(5) 0.5503(3) 0.0150(13) Uani 1 1 d . . . . .
H018 H -0.402646 -0.083160 0.521532 0.018 Uiso 1 1 calc R U . . .
C019 C 0.3835(10) -0.0863(5) 0.8194(3) 0.0190(14) Uani 1 1 d . . . . .
H019 H 0.400612 -0.154147 0.783114 0.023 Uiso 1 1 calc R U . . .
C01A C 1.0961(11) 0.7451(5) 0.5125(4) 0.0204(14) Uani 1 1 d . . . . .
H01S H 1.096086 0.800692 0.559430 0.031 Uiso 1 1 calc R U . . .
H01T H 1.248382 0.758230 0.502867 0.031 Uiso 1 1 calc R U . . .
H01U H 1.044050 0.669152 0.518090 0.031 Uiso 1 1 calc R U . . .
C01B C 0.5992(12) 1.1587(6) 0.0685(4) 0.0296(17) Uani 1 1 d . . . . .
H01W H 0.639117 1.093526 0.038798 0.035 Uiso 1 1 calc R U . . .
H01X H 0.735357 1.224079 0.085674 0.035 Uiso 1 1 calc R U . . .
C01C C 0.4821(12) 0.6562(6) 0.6438(4) 0.0262(16) Uani 1 1 d . . . . .
H01D H 0.525325 0.736161 0.660533 0.031 Uiso 1 1 calc R U . . .
C01D C 0.3256(13) 1.2763(6) -0.0761(4) 0.0275(17) Uani 1 1 d . . . . .
H01 H 0.369974 1.326619 -0.105461 0.033 Uiso 1 1 calc R U . . .
C01E C 0.9344(12) 0.5289(6) 0.7835(4) 0.0285(16) Uani 1 1 d . . . . .
H01E H 1.026167 0.476792 0.777924 0.043 Uiso 1 1 calc R U . . .
H01F H 1.030658 0.605580 0.809411 0.043 Uiso 1 1 calc R U . . .
H01G H 0.857014 0.526238 0.732926 0.043 Uiso 1 1 calc R U . . .
C01F C 0.3858(8) 0.0063(4) 0.7143(3) 0.0160(11) Uani 1 1 d . . . . .
H01H H 0.396206 -0.066169 0.681496 0.019 Uiso 1 1 calc R U . . .
C01G C 0.8165(12) -0.1346(6) 0.9866(4) 0.0242(15) Uani 1 1 d . . . . .
H01I H 0.865818 -0.086353 0.956444 0.029 Uiso 1 1 calc R U . . .
C01H C 0.4865(13) 1.2565(6) -0.0261(4) 0.0265(16) Uani 1 1 d . . . . .
H1 H 0.640839 1.291608 -0.022138 0.032 Uiso 1 1 calc R U . . .
C01I C 0.9892(10) 1.0591(5) 0.2410(3) 0.0257(14) Uani 1 1 d . . . . .
H2 H 1.012258 1.002533 0.197971 0.031 Uiso 1 1 calc R U . . .
H H 1.138220 1.103679 0.273122 0.031 Uiso 1 1 calc R U . . .
C01J C 0.5132(10) 1.0192(5) 0.2172(4) 0.0230(14) Uani 1 1 d . . . . .
H3 H 0.358461 0.977629 0.188682 0.028 Uiso 1 1 calc R U . . .
HA H 0.505696 1.080127 0.260658 0.028 Uiso 1 1 calc R U . . .
C01K C 0.0425(12) 0.4544(6) 0.2162(4) 0.0306(17) Uani 1 1 d . . . . .
H4 H 0.110273 0.456687 0.267943 0.046 Uiso 1 1 calc R U . . .
HB H -0.054786 0.378179 0.189476 0.046 Uiso 1 1 calc R U . . .
HC H -0.046191 0.507843 0.219166 0.046 Uiso 1 1 calc R U . . .
C01L C 0.0296(9) -0.1043(5) 0.7315(3) 0.0189(13) Uani 1 1 d . . . . .
H01J H 0.039995 -0.173060 0.695421 0.023 Uiso 1 1 calc R U . . .
H01K H -0.130852 -0.108965 0.728290 0.023 Uiso 1 1 calc R U . . .
C01M C 0.0386(12) 1.1519(6) -0.0395(4) 0.0267(16) Uani 1 1 d . . . . .
H5 H -0.115328 1.114703 -0.044561 0.032 Uiso 1 1 calc R U . . .
C01N C 0.4935(10) 0.0169(5) 0.7961(3) 0.0195(13) Uani 1 1 d . . . . .
H01L H 0.655339 0.024859 0.799941 0.023 Uiso 1 1 calc R U . . .
H01M H 0.477279 0.085101 0.831093 0.023 Uiso 1 1 calc R U . . .
C01O C 0.3296(11) 0.6861(5) 0.2418(4) 0.0194(14) Uani 1 1 d . . . . .
C01P C 0.6218(8) 0.9399(5) 0.2469(3) 0.0189(12) Uani 1 1 d . . . . .
H6 H 0.623696 0.878253 0.202015 0.023 Uiso 1 1 calc R U . . .
C01Q C 0.6394(11) 0.5747(5) 0.4121(3) 0.0185(13) Uani 1 1 d . . . . .
C01R C 0.2237(11) 0.4855(5) 0.1734(4) 0.0247(15) Uani 1 1 d . . . . .
C01S C 0.1358(9) -0.0975(5) 0.8123(3) 0.0204(13) Uani 1 1 d . . . . .
H01N H 0.115222 -0.031881 0.848706 0.025 Uiso 1 1 calc R U . . .
H01O H 0.060918 -0.166294 0.825331 0.025 Uiso 1 1 calc R U . . .
C01T C 0.7112(13) 0.3994(6) 0.3569(4) 0.0316(17) Uani 1 1 d . . . . .
H7 H 0.810008 0.360195 0.336776 0.038 Uiso 1 1 calc R U . . .
C01U C 0.8723(13) 0.4882(6) 0.9069(4) 0.0311(17) Uani 1 1 d . . . . .
H01P H 0.756378 0.463575 0.934668 0.047 Uiso 1 1 calc R U . . .
H01Q H 0.971763 0.562573 0.936690 0.047 Uiso 1 1 calc R U . . .
H01R H 0.959407 0.434106 0.898894 0.047 Uiso 1 1 calc R U . . .
C01V C 0.6793(13) -0.2768(6) 1.0740(4) 0.0299(17) Uani 1 1 d . . . . .
H01V H 0.631647 -0.326006 1.103763 0.036 Uiso 1 1 calc R U . . .
C01W C 0.8811(10) 1.1362(5) 0.2095(3) 0.0250(14) Uani 1 1 d . . . . .
H8 H 0.968941 1.167634 0.175032 0.030 Uiso 1 1 calc R U . . .
HD H 0.876058 1.199540 0.251779 0.030 Uiso 1 1 calc R U . . .
C01X C 0.1984(12) 1.1338(6) 0.0121(4) 0.0248(15) Uani 1 1 d . . . . .
H9 H 0.153490 1.086054 0.043010 0.030 Uiso 1 1 calc R U . . .
C01Y C 0.5228(12) -0.2582(6) 1.0215(4) 0.0267(16) Uani 1 1 d . . . . .
H01Y H 0.368200 -0.294767 1.015661 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.9027(13) -0.2241(6) 1.0827(4) 0.0273(16) Uani 1 1 d . . . . .
H01Z H 1.009964 -0.237033 1.118492 0.033 Uiso 1 1 calc R U . . .
C020 C 0.6451(12) 1.0690(6) 0.1659(4) 0.0256(15) Uani 1 1 d . . . . .
H020 H 0.655655 1.005873 0.123751 0.031 Uiso 1 1 calc R U . . .
C021 C 0.4213(12) 1.1851(5) 0.0183(4) 0.0226(15) Uani 1 1 d . . . . .
C022 C 0.9720(13) -0.1524(6) 1.0398(4) 0.0292(17) Uani 1 1 d . . . . .
H022 H 1.126763 -0.115096 1.046580 0.035 Uiso 1 1 calc R U . . .
C023 C 0.3638(13) 0.4034(6) 0.1673(4) 0.0328(17) Uani 1 1 d . . . . .
H02C H 0.488027 0.428656 0.142903 0.049 Uiso 1 1 calc R U . . .
H02D H 0.270151 0.328289 0.136637 0.049 Uiso 1 1 calc R U . . .
H02E H 0.423564 0.400485 0.218554 0.049 Uiso 1 1 calc R U . . .
C024 C 0.4891(10) 0.8861(5) 0.2987(3) 0.0194(13) Uani 1 1 d . . . . .
H02F H 0.549741 0.931644 0.352509 0.023 Uiso 1 1 calc R U . . .
H02G H 0.330549 0.884643 0.285312 0.023 Uiso 1 1 calc R U . . .
C025 C 0.4198(12) -0.1782(6) 0.9153(4) 0.0260(16) Uani 1 1 d . . . . .
H02A H 0.389094 -0.244041 0.870051 0.031 Uiso 1 1 calc R U . . .
H02B H 0.278074 -0.179452 0.933051 0.031 Uiso 1 1 calc R U . . .
C026 C 0.1335(13) 0.4948(6) 0.0946(4) 0.0341(19) Uani 1 1 d . . . . .
H02H H 0.050442 0.550833 0.100086 0.051 Uiso 1 1 calc R U . . .
H02I H 0.033642 0.421533 0.063078 0.051 Uiso 1 1 calc R U . . .
H02J H 0.258765 0.518041 0.070105 0.051 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
O001 C00I 1.216(7) . ?
O002 C00I 1.351(7) . ?
O002 C00K 1.466(7) . ?
O003 C01O 1.337(8) . ?
O003 C01R 1.484(7) . ?
O004 C019 1.427(7) . ?
O004 C025 1.428(7) . ?
N005 C00N 1.377(8) . ?
N005 C00Q 1.465(8) . ?
N005 C00W 1.458(8) . ?
N006 C00P 1.331(8) . ?
N006 C013 1.347(8) . ?
O007 C01B 1.407(7) . ?
O007 C020 1.438(8) . ?
O008 C01O 1.224(8) . ?
N009 C00G 1.452(7) . ?
N009 C00I 1.356(8) . ?
N009 C00T 1.468(8) . ?
N00A C00M 1.345(8) . ?
N00A C018 1.326(7) . ?
N00B C00P 1.323(8) . ?
N00B C00R 1.351(8) . ?
N00C C00M 1.394(8) . ?
N00C C01F 1.488(7) . ?
N00C C01L 1.464(7) . ?
C00D C00Q 1.518(8) . ?
C00D C00S 1.395(9) . ?
C00D C012 1.383(9) . ?
N00E C00U 1.484(8) . ?
N00E C01O 1.366(8) . ?
N00E C024 1.455(8) . ?
N00F C00R 1.383(8) . ?
N00F C01I 1.472(7) . ?
N00F C01P 1.478(7) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C01F 1.527(7) . ?
N00H C00Y 1.461(8) . ?
N00H C013 1.380(8) . ?
N00H C01A 1.469(8) . ?
N00J C00N 1.350(8) . ?
N00J C018 1.327(8) . ?
C00K C015 1.515(10) . ?
C00K C01E 1.517(9) . ?
C00K C01U 1.513(9) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.371(10) . ?
C00L C010 1.393(9) . ?
C00M C00V 1.402(8) . ?
C00N C00V 1.400(8) . ?
C00O H00O 0.9500 . ?
C00O C012 1.388(9) . ?
C00O C01C 1.385(10) . ?
C00P H00P 0.9500 . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R C00Z 1.393(9) . ?
C00S H00S 0.9500 . ?
C00S C017 1.381(9) . ?
C00T H00E 0.9900 . ?
C00T H00F 0.9900 . ?
C00T C00V 1.506(8) . ?
C00U H00J 0.9900 . ?
C00U H00K 0.9900 . ?
C00U C00Z 1.509(8) . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C01T 1.376(10) . ?
C00Y H00M 0.9900 . ?
C00Y H00N 0.9900 . ?
C00Y C01Q 1.513(9) . ?
C00Z C013 1.412(9) . ?
C010 H010 0.9500 . ?
C010 C01Q 1.389(9) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.380(9) . ?
C011 C01T 1.390(10) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01D 1.386(10) . ?
C014 C01M 1.380(10) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01G 1.388(10) . ?
C016 C01Y 1.393(9) . ?
C016 C025 1.495(9) . ?
C017 H017 0.9500 . ?
C017 C01C 1.385(10) . ?
C018 H018 0.9500 . ?
C019 H019 1.0000 . ?
C019 C01N 1.518(8) . ?
C019 C01S 1.515(8) . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01B H01W 0.9900 . ?
C01B H01X 0.9900 . ?
C01B C021 1.509(10) . ?
C01C H01D 0.9500 . ?
C01D H01 0.9500 . ?
C01D C01H 1.387(10) . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01F H01H 1.0000 . ?
C01F C01N 1.526(7) . ?
C01G H01I 0.9500 . ?
C01G C022 1.387(10) . ?
C01H H1 0.9500 . ?
C01H C021 1.390(9) . ?
C01I H2 0.9900 . ?
C01I H 0.9900 . ?
C01I C01W 1.505(8) . ?
C01J H3 0.9900 . ?
C01J HA 0.9900 . ?
C01J C01P 1.516(8) . ?
C01J C020 1.493(9) . ?
C01K H4 0.9800 . ?
C01K HB 0.9800 . ?
C01K HC 0.9800 . ?
C01K C01R 1.502(10) . ?
C01L H01J 0.9900 . ?
C01L H01K 0.9900 . ?
C01L C01S 1.519(8) . ?
C01M H5 0.9500 . ?
C01M C01X 1.388(9) . ?
C01N H01L 0.9900 . ?
C01N H01M 0.9900 . ?
C01P H6 1.0000 . ?
C01P C024 1.526(8) . ?
C01R C023 1.523(10) . ?
C01R C026 1.529(9) . ?
C01S H01N 0.9900 . ?
C01S H01O 0.9900 . ?
C01T H7 0.9500 . ?
C01U H01P 0.9800 . ?
C01U H01Q 0.9800 . ?
C01U H01R 0.9800 . ?
C01V H01V 0.9500 . ?
C01V C01Y 1.389(10) . ?
C01V C01Z 1.371(10) . ?
C01W H8 0.9900 . ?
C01W HD 0.9900 . ?
C01W C020 1.520(9) . ?
C01X H9 0.9500 . ?
C01X C021 1.372(10) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.379(10) . ?
C020 H020 1.0000 . ?
C022 H022 0.9500 . ?
C023 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C024 H02F 0.9900 . ?
C024 H02G 0.9900 . ?
C025 H02A 0.9900 . ?
C025 H02B 0.9900 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C026 H02J 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I O002 C00K 121.0(5) . . ?
C01O O003 C01R 120.2(5) . . ?
C019 O004 C025 111.4(5) . . ?
C00N N005 C00Q 119.4(5) . . ?
C00N N005 C00W 117.6(5) . . ?
C00W N005 C00Q 113.7(5) . . ?
C00P N006 C013 115.0(5) . . ?
C01B O007 C020 112.9(5) . . ?
C00G N009 C00T 117.4(5) . . ?
C00I N009 C00G 119.7(5) . . ?
C00I N009 C00T 122.5(5) . . ?
C018 N00A C00M 114.3(5) . . ?
C00P N00B C00R 115.2(5) . . ?
C00M N00C C01F 118.5(5) . . ?
C00M N00C C01L 116.0(5) . . ?
C01L N00C C01F 111.9(5) . . ?
C00S C00D C00Q 118.7(6) . . ?
C012 C00D C00Q 123.2(6) . . ?
C012 C00D C00S 118.1(6) . . ?
C01O N00E C00U 120.2(5) . . ?
C01O N00E C024 117.4(5) . . ?
C024 N00E C00U 112.7(5) . . ?
C00R N00F C01I 118.3(5) . . ?
C00R N00F C01P 122.8(5) . . ?
C01I N00F C01P 113.7(5) . . ?
N009 C00G H00A 108.5 . . ?
N009 C00G H00B 108.5 . . ?
N009 C00G C01F 115.1(5) . . ?
H00A C00G H00B 107.5 . . ?
C01F C00G H00A 108.5 . . ?
C01F C00G H00B 108.5 . . ?
C00Y N00H C01A 113.0(5) . . ?
C013 N00H C00Y 121.2(5) . . ?
C013 N00H C01A 117.5(5) . . ?
O001 C00I O002 124.9(5) . . ?
O001 C00I N009 124.8(6) . . ?
O002 C00I N009 110.3(5) . . ?
C018 N00J C00N 116.4(5) . . ?
O002 C00K C015 101.9(5) . . ?
O002 C00K C01E 110.7(5) . . ?
O002 C00K C01U 110.5(5) . . ?
C015 C00K C01E 110.3(6) . . ?
C01U C00K C015 111.1(6) . . ?
C01U C00K C01E 111.9(6) . . ?
C00X C00L H00L 119.8 . . ?
C00X C00L C010 120.5(7) . . ?
C010 C00L H00L 119.8 . . ?
N00A C00M N00C 118.5(5) . . ?
N00A C00M C00V 122.9(6) . . ?
N00C C00M C00V 118.3(5) . . ?
N005 C00N C00V 123.3(5) . . ?
N00J C00N N005 116.0(5) . . ?
N00J C00N C00V 120.6(5) . . ?
C012 C00O H00O 120.0 . . ?
C01C C00O H00O 120.0 . . ?
C01C C00O C012 120.0(6) . . ?
N006 C00P H00P 115.6 . . ?
N00B C00P N006 128.9(6) . . ?
N00B C00P H00P 115.6 . . ?
N005 C00Q C00D 112.9(5) . . ?
N005 C00Q H00C 109.0 . . ?
N005 C00Q H00D 109.0 . . ?
C00D C00Q H00C 109.0 . . ?
C00D C00Q H00D 109.0 . . ?
H00C C00Q H00D 107.8 . . ?
N00B C00R N00F 114.2(5) . . ?
N00B C00R C00Z 122.1(6) . . ?
N00F C00R C00Z 123.6(6) . . ?
C00D C00S H00S 119.6 . . ?
C017 C00S C00D 120.9(6) . . ?
C017 C00S H00S 119.6 . . ?
N009 C00T H00E 109.2 . . ?
N009 C00T H00F 109.2 . . ?
N009 C00T C00V 112.2(5) . . ?
H00E C00T H00F 107.9 . . ?
C00V C00T H00E 109.2 . . ?
C00V C00T H00F 109.2 . . ?
N00E C00U H00J 109.4 . . ?
N00E C00U H00K 109.4 . . ?
N00E C00U C00Z 111.2(5) . . ?
H00J C00U H00K 108.0 . . ?
C00Z C00U H00J 109.4 . . ?
C00Z C00U H00K 109.4 . . ?
C00M C00V C00T 118.8(5) . . ?
C00N C00V C00M 115.8(5) . . ?
C00N C00V C00T 125.0(5) . . ?
N005 C00W H00G 109.5 . . ?
N005 C00W H00H 109.5 . . ?
N005 C00W H00I 109.5 . . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
C00L C00X H00X 120.2 . . ?
C00L C00X C01T 119.6(6) . . ?
C01T C00X H00X 120.2 . . ?
N00H C00Y H00M 108.7 . . ?
N00H C00Y H00N 108.7 . . ?
N00H C00Y C01Q 114.4(5) . . ?
H00M C00Y H00N 107.6 . . ?
C01Q C00Y H00M 108.7 . . ?
C01Q C00Y H00N 108.7 . . ?
C00R C00Z C00U 120.9(6) . . ?
C00R C00Z C013 116.0(5) . . ?
C013 C00Z C00U 122.2(5) . . ?
C00L C010 H010 119.9 . . ?
C01Q C010 C00L 120.2(6) . . ?
C01Q C010 H010 119.9 . . ?
C01Q C011 H011 119.6 . . ?
C01Q C011 C01T 120.7(7) . . ?
C01T C011 H011 119.6 . . ?
C00D C012 C00O 121.3(6) . . ?
C00D C012 H012 119.4 . . ?
C00O C012 H012 119.4 . . ?
N006 C013 N00H 115.9(6) . . ?
N006 C013 C00Z 121.8(5) . . ?
N00H C013 C00Z 122.2(6) . . ?
C01D C014 H014 120.5 . . ?
C01M C014 H014 120.5 . . ?
C01M C014 C01D 119.0(7) . . ?
C00K C015 H01A 109.5 . . ?
C00K C015 H01B 109.5 . . ?
C00K C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C01G C016 C01Y 118.3(6) . . ?
C01G C016 C025 121.8(6) . . ?
C01Y C016 C025 119.5(7) . . ?
C00S C017 H017 119.8 . . ?
C00S C017 C01C 120.4(6) . . ?
C01C C017 H017 119.8 . . ?
N00A C018 N00J 128.5(5) . . ?
N00A C018 H018 115.8 . . ?
N00J C018 H018 115.8 . . ?
O004 C019 H019 108.3 . . ?
O004 C019 C01N 109.0(5) . . ?
O004 C019 C01S 114.2(5) . . ?
C01N C019 H019 108.3 . . ?
C01S C019 H019 108.3 . . ?
C01S C019 C01N 108.7(5) . . ?
N00H C01A H01S 109.5 . . ?
N00H C01A H01T 109.5 . . ?
N00H C01A H01U 109.5 . . ?
H01S C01A H01T 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
O007 C01B H01W 109.4 . . ?
O007 C01B H01X 109.4 . . ?
O007 C01B C021 111.1(6) . . ?
H01W C01B H01X 108.0 . . ?
C021 C01B H01W 109.4 . . ?
C021 C01B H01X 109.4 . . ?
C00O C01C C017 119.3(6) . . ?
C00O C01C H01D 120.4 . . ?
C017 C01C H01D 120.4 . . ?
C014 C01D H01 119.8 . . ?
C014 C01D C01H 120.4(6) . . ?
C01H C01D H01 119.8 . . ?
C00K C01E H01E 109.5 . . ?
C00K C01E H01F 109.5 . . ?
C00K C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
N00C C01F C00G 113.9(5) . . ?
N00C C01F H01H 106.9 . . ?
N00C C01F C01N 108.3(4) . . ?
C00G C01F H01H 106.9 . . ?
C01N C01F C00G 113.5(5) . . ?
C01N C01F H01H 106.9 . . ?
C016 C01G H01I 119.7 . . ?
C022 C01G C016 120.6(6) . . ?
C022 C01G H01I 119.7 . . ?
C01D C01H H1 120.1 . . ?
C01D C01H C021 119.8(7) . . ?
C021 C01H H1 120.1 . . ?
N00F C01I H2 108.9 . . ?
N00F C01I H 108.9 . . ?
N00F C01I C01W 113.2(5) . . ?
H2 C01I H 107.8 . . ?
C01W C01I H2 108.9 . . ?
C01W C01I H 108.9 . . ?
H3 C01J HA 108.2 . . ?
C01P C01J H3 109.6 . . ?
C01P C01J HA 109.6 . . ?
C020 C01J H3 109.6 . . ?
C020 C01J HA 109.6 . . ?
C020 C01J C01P 110.1(5) . . ?
H4 C01K HB 109.5 . . ?
H4 C01K HC 109.5 . . ?
HB C01K HC 109.5 . . ?
C01R C01K H4 109.5 . . ?
C01R C01K HB 109.5 . . ?
C01R C01K HC 109.5 . . ?
N00C C01L H01J 109.6 . . ?
N00C C01L H01K 109.6 . . ?
N00C C01L C01S 110.2(5) . . ?
H01J C01L H01K 108.1 . . ?
C01S C01L H01J 109.6 . . ?
C01S C01L H01K 109.6 . . ?
C014 C01M H5 119.5 . . ?
C014 C01M C01X 120.9(7) . . ?
C01X C01M H5 119.5 . . ?
C019 C01N C01F 110.4(5) . . ?
C019 C01N H01L 109.6 . . ?
C019 C01N H01M 109.6 . . ?
C01F C01N H01L 109.6 . . ?
C01F C01N H01M 109.6 . . ?
H01L C01N H01M 108.1 . . ?
O003 C01O N00E 111.1(6) . . ?
O008 C01O O003 125.1(6) . . ?
O008 C01O N00E 123.8(6) . . ?
N00F C01P C01J 110.0(5) . . ?
N00F C01P H6 108.0 . . ?
N00F C01P C024 111.3(4) . . ?
C01J C01P H6 108.0 . . ?
C01J C01P C024 111.5(5) . . ?
C024 C01P H6 108.0 . . ?
C010 C01Q C00Y 118.5(6) . . ?
C011 C01Q C00Y 122.8(6) . . ?
C011 C01Q C010 118.7(6) . . ?
O003 C01R C01K 109.7(5) . . ?
O003 C01R C023 101.7(5) . . ?
O003 C01R C026 110.4(5) . . ?
C01K C01R C023 110.8(6) . . ?
C01K C01R C026 112.9(6) . . ?
C023 C01R C026 110.8(6) . . ?
C019 C01S C01L 110.7(5) . . ?
C019 C01S H01N 109.5 . . ?
C019 C01S H01O 109.5 . . ?
C01L C01S H01N 109.5 . . ?
C01L C01S H01O 109.5 . . ?
H01N C01S H01O 108.1 . . ?
C00X C01T C011 120.3(7) . . ?
C00X C01T H7 119.9 . . ?
C011 C01T H7 119.9 . . ?
C00K C01U H01P 109.5 . . ?
C00K C01U H01Q 109.5 . . ?
C00K C01U H01R 109.5 . . ?
H01P C01U H01Q 109.5 . . ?
H01P C01U H01R 109.5 . . ?
H01Q C01U H01R 109.5 . . ?
C01Y C01V H01V 120.1 . . ?
C01Z C01V H01V 120.1 . . ?
C01Z C01V C01Y 119.8(7) . . ?
C01I C01W H8 110.0 . . ?
C01I C01W HD 110.0 . . ?
C01I C01W C020 108.5(5) . . ?
H8 C01W HD 108.4 . . ?
C020 C01W H8 110.0 . . ?
C020 C01W HD 110.0 . . ?
C01M C01X H9 120.1 . . ?
C021 C01X C01M 119.8(6) . . ?
C021 C01X H9 120.1 . . ?
C016 C01Y H01Y 119.5 . . ?
C01V C01Y C016 121.0(7) . . ?
C01V C01Y H01Y 119.5 . . ?
C01V C01Z H01Z 119.9 . . ?
C01V C01Z C022 120.1(7) . . ?
C022 C01Z H01Z 119.9 . . ?
O007 C020 C01J 108.3(5) . . ?
O007 C020 C01W 113.7(5) . . ?
O007 C020 H020 108.1 . . ?
C01J C020 C01W 110.3(5) . . ?
C01J C020 H020 108.1 . . ?
C01W C020 H020 108.1 . . ?
C01H C021 C01B 119.0(7) . . ?
C01X C021 C01B 120.9(6) . . ?
C01X C021 C01H 120.0(7) . . ?
C01G C022 H022 119.9 . . ?
C01Z C022 C01G 120.2(7) . . ?
C01Z C022 H022 119.9 . . ?
C01R C023 H02C 109.5 . . ?
C01R C023 H02D 109.5 . . ?
C01R C023 H02E 109.5 . . ?
H02C C023 H02D 109.5 . . ?
H02C C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?
N00E C024 C01P 110.4(5) . . ?
N00E C024 H02F 109.6 . . ?
N00E C024 H02G 109.6 . . ?
C01P C024 H02F 109.6 . . ?
C01P C024 H02G 109.6 . . ?
H02F C024 H02G 108.1 . . ?
O004 C025 C016 111.1(5) . . ?
O004 C025 H02A 109.4 . . ?
O004 C025 H02B 109.4 . . ?
C016 C025 H02A 109.4 . . ?
C016 C025 H02B 109.4 . . ?
H02A C025 H02B 108.0 . . ?
C01R C026 H02H 109.5 . . ?
C01R C026 H02I 109.5 . . ?
C01R C026 H02J 109.5 . . ?
H02H C026 H02I 109.5 . . ?
H02H C026 H02J 109.5 . . ?
H02I C026 H02J 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
O004 C019 C01N C01F 176.3(5) . . . . ?
O004 C019 C01S C01L 178.8(5) . . . . ?
N005 C00N C00V C00M -171.2(6) . . . . ?
N005 C00N C00V C00T 15.6(9) . . . . ?
O007 C01B C021 C01H 152.0(6) . . . . ?
O007 C01B C021 C01X -32.5(9) . . . . ?
N009 C00G C01F N00C 53.1(7) . . . . ?
N009 C00G C01F C01N -71.5(6) . . . . ?
N009 C00T C00V C00M 72.5(7) . . . . ?
N009 C00T C00V C00N -114.4(6) . . . . ?
N00A C00M C00V C00N -12.5(9) . . . . ?
N00A C00M C00V C00T 161.2(6) . . . . ?
N00B C00R C00Z C00U -160.7(6) . . . . ?
N00B C00R C00Z C013 9.0(9) . . . . ?
N00C C00M C00V C00N 173.0(5) . . . . ?
N00C C00M C00V C00T -13.3(8) . . . . ?
N00C C01F C01N C019 59.6(6) . . . . ?
N00C C01L C01S C019 -57.3(6) . . . . ?
C00D C00S C017 C01C -0.2(10) . . . . ?
N00E C00U C00Z C00R -78.0(7) . . . . ?
N00E C00U C00Z C013 112.9(6) . . . . ?
N00F C00R C00Z C00U 19.1(9) . . . . ?
N00F C00R C00Z C013 -171.2(6) . . . . ?
N00F C01I C01W C020 -53.9(7) . . . . ?
N00F C01P C024 N00E -90.6(6) . . . . ?
C00G N009 C00I O001 4.1(9) . . . . ?
C00G N009 C00I O002 -176.8(5) . . . . ?
C00G N009 C00T C00V -21.1(7) . . . . ?
C00G C01F C01N C019 -172.9(5) . . . . ?
N00H C00Y C01Q C010 170.7(5) . . . . ?
N00H C00Y C01Q C011 -6.9(8) . . . . ?
C00I O002 C00K C015 172.8(5) . . . . ?
C00I O002 C00K C01E 55.5(7) . . . . ?
C00I O002 C00K C01U -69.1(7) . . . . ?
C00I N009 C00G C01F 112.9(6) . . . . ?
C00I N009 C00T C00V 166.3(5) . . . . ?
N00J C00N C00V C00M 12.7(8) . . . . ?
N00J C00N C00V C00T -160.5(6) . . . . ?
C00K O002 C00I O001 6.0(8) . . . . ?
C00K O002 C00I N009 -173.1(5) . . . . ?
C00L C00X C01T C011 0.1(10) . . . . ?
C00L C010 C01Q C00Y -177.3(5) . . . . ?
C00L C010 C01Q C011 0.4(9) . . . . ?
C00M N00A C018 N00J 6.1(9) . . . . ?
C00M N00C C01F C00G 33.4(7) . . . . ?
C00M N00C C01F C01N 160.7(5) . . . . ?
C00M N00C C01L C01S -160.4(5) . . . . ?
C00N N005 C00Q C00D -137.3(5) . . . . ?
C00N N00J C018 N00A -5.7(9) . . . . ?
C00P N006 C013 N00H 179.4(5) . . . . ?
C00P N006 C013 C00Z 3.2(9) . . . . ?
C00P N00B C00R N00F 178.3(5) . . . . ?
C00P N00B C00R C00Z -1.9(9) . . . . ?
C00Q N005 C00N N00J -141.0(5) . . . . ?
C00Q N005 C00N C00V 42.8(8) . . . . ?
C00Q C00D C00S C017 177.9(6) . . . . ?
C00Q C00D C012 C00O -177.6(6) . . . . ?
C00R N00B C00P N006 -5.9(9) . . . . ?
C00R N00F C01I C01W -151.9(5) . . . . ?
C00R N00F C01P C01J 153.1(5) . . . . ?
C00R N00F C01P C024 29.1(8) . . . . ?
C00R C00Z C013 N006 -9.6(9) . . . . ?
C00R C00Z C013 N00H 174.4(6) . . . . ?
C00S C00D C00Q N005 -167.0(5) . . . . ?
C00S C00D C012 C00O 1.4(9) . . . . ?
C00S C017 C01C C00O 1.3(10) . . . . ?
C00T N009 C00G C01F -59.9(7) . . . . ?
C00T N009 C00I O001 176.5(6) . . . . ?
C00T N009 C00I O002 -4.4(7) . . . . ?
C00U N00E C01O O003 16.0(8) . . . . ?
C00U N00E C01O O008 -165.0(6) . . . . ?
C00U N00E C024 C01P 49.1(6) . . . . ?
C00U C00Z C013 N006 159.9(6) . . . . ?
C00U C00Z C013 N00H -16.1(9) . . . . ?
C00W N005 C00N N00J 3.6(8) . . . . ?
C00W N005 C00N C00V -172.6(5) . . . . ?
C00W N005 C00Q C00D 76.8(6) . . . . ?
C00X C00L C010 C01Q 1.1(10) . . . . ?
C00Y N00H C013 N006 140.9(6) . . . . ?
C00Y N00H C013 C00Z -42.9(8) . . . . ?
C010 C00L C00X C01T -1.3(10) . . . . ?
C012 C00D C00Q N005 12.0(8) . . . . ?
C012 C00D C00S C017 -1.1(9) . . . . ?
C012 C00O C01C C017 -1.0(10) . . . . ?
C013 N006 C00P N00B 5.2(9) . . . . ?
C013 N00H C00Y C01Q 135.2(6) . . . . ?
C014 C01D C01H C021 -1.7(10) . . . . ?
C014 C01M C01X C021 -1.6(10) . . . . ?
C016 C01G C022 C01Z 1.4(10) . . . . ?
C018 N00A C00M N00C 178.1(5) . . . . ?
C018 N00A C00M C00V 3.6(8) . . . . ?
C018 N00J C00N N005 179.1(5) . . . . ?
C018 N00J C00N C00V -4.6(8) . . . . ?
C019 O004 C025 C016 158.4(5) . . . . ?
C01A N00H C00Y C01Q -77.3(6) . . . . ?
C01A N00H C013 N006 -5.2(8) . . . . ?
C01A N00H C013 C00Z 171.1(5) . . . . ?
C01B O007 C020 C01J -163.6(5) . . . . ?
C01B O007 C020 C01W 73.4(7) . . . . ?
C01C C00O C012 C00D -0.3(10) . . . . ?
C01D C014 C01M C01X 0.4(11) . . . . ?
C01D C01H C021 C01B 176.1(6) . . . . ?
C01D C01H C021 C01X 0.5(10) . . . . ?
C01F N00C C00M N00A 123.7(6) . . . . ?
C01F N00C C00M C00V -61.5(7) . . . . ?
C01F N00C C01L C01S 59.3(6) . . . . ?
C01G C016 C01Y C01V 0.3(10) . . . . ?
C01G C016 C025 O004 -26.9(9) . . . . ?
C01I N00F C00R N00B 43.9(8) . . . . ?
C01I N00F C00R C00Z -136.0(6) . . . . ?
C01I N00F C01P C01J -52.7(7) . . . . ?
C01I N00F C01P C024 -176.8(5) . . . . ?
C01I C01W C020 O007 -179.7(5) . . . . ?
C01I C01W C020 C01J 58.4(7) . . . . ?
C01J C01P C024 N00E 146.2(5) . . . . ?
C01L N00C C00M N00A -13.8(8) . . . . ?
C01L N00C C00M C00V 160.9(5) . . . . ?
C01L N00C C01F C00G 172.6(5) . . . . ?
C01L N00C C01F C01N -60.1(6) . . . . ?
C01M C014 C01D C01H 1.3(11) . . . . ?
C01M C01X C021 C01B -174.4(6) . . . . ?
C01M C01X C021 C01H 1.1(10) . . . . ?
C01N C019 C01S C01L 56.9(6) . . . . ?
C01O O003 C01R C01K -58.7(7) . . . . ?
C01O O003 C01R C023 -176.0(5) . . . . ?
C01O O003 C01R C026 66.4(7) . . . . ?
C01O N00E C00U C00Z -175.3(5) . . . . ?
C01O N00E C024 C01P -97.0(6) . . . . ?
C01P N00F C00R N00B -163.1(5) . . . . ?
C01P N00F C00R C00Z 17.1(9) . . . . ?
C01P N00F C01I C01W 52.7(7) . . . . ?
C01P C01J C020 O007 173.9(5) . . . . ?
C01P C01J C020 C01W -61.0(7) . . . . ?
C01Q C011 C01T C00X 1.4(10) . . . . ?
C01R O003 C01O O008 -5.4(9) . . . . ?
C01R O003 C01O N00E 173.6(5) . . . . ?
C01S C019 C01N C01F -58.6(6) . . . . ?
C01T C011 C01Q C00Y 176.0(6) . . . . ?
C01T C011 C01Q C010 -1.6(9) . . . . ?
C01V C01Z C022 C01G -1.0(10) . . . . ?
C01Y C016 C01G C022 -1.0(10) . . . . ?
C01Y C016 C025 O004 160.4(6) . . . . ?
C01Y C01V C01Z C022 0.2(10) . . . . ?
C01Z C01V C01Y C016 0.1(10) . . . . ?
C020 O007 C01B C021 158.0(5) . . . . ?
C020 C01J C01P N00F 56.9(7) . . . . ?
C020 C01J C01P C024 -179.2(5) . . . . ?
C024 N00E C00U C00Z 39.6(7) . . . . ?
C024 N00E C01O O003 159.5(5) . . . . ?
C024 N00E C01O O008 -21.5(9) . . . . ?
C025 O004 C019 C01N -172.5(5) . . . . ?
C025 O004 C019 C01S 65.7(6) . . . . ?
C025 C016 C01G C022 -173.8(6) . . . . ?
C025 C016 C01Y C01V 173.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jy-01-pww
_database_code_depnum_ccdc_archive 'CCDC 2353937'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 N6 O4'
_chemical_formula_sum            'C31 H38 N6 O4'
_chemical_formula_weight         558.67
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   10.14310(10)
_cell_length_b                   25.1649(4)
_cell_length_c                   28.1114(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7175.44(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24282
_cell_measurement_temperature    93
_cell_measurement_theta_max      78.7280
_cell_measurement_theta_min      4.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 14 0.0646
0 10 -14 0.0480
6 -3 -8 0.1378
0 -4 -18 0.0166
0 4 18 0.0840
-6 4 -8 0.1677
2 3 17 0.0920
4 -7 -12 0.0936
0 -15 -7 0.0282
0 15 7 0.0919
0 -15 7 0.0461
-6 3 4 0.1820

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            68194
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.446
_diffrn_reflns_theta_min         3.513
_diffrn_ambient_temperature      93.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  89.00   0.50   10.29    --    0.00  35.00  33.00  232
  2  ω     16.00 133.00   0.50   44.15    --  105.20 -35.00-123.00  234
  3  ω     78.00 195.00   0.50   44.15    --  105.20  35.00  33.00  234
  4  ω    -89.00  27.00   0.50   10.29    --    0.00 -35.00-123.00  232
  5  ω    -89.00  27.00   0.50   10.29    --    0.00 -38.00 150.00  232
  6  ω    -89.00  27.00   0.50   10.29    --    0.00 -38.00 -30.00  232
  7  ω     16.00 141.00   0.50   44.15    --  105.20 -82.00-120.00  250
  8  ω     79.00 195.00   0.50   44.15    --  105.20  45.00 -90.00  232
  9  ω     16.00 134.00   0.50   44.15    --  105.20 -61.00-150.00  236
 10  ω     23.00 133.00   0.50   44.15    --  105.20 -61.00  90.00  220
 11  ω     72.00  98.00   0.50   44.15    --  105.20 -61.00   0.00   52
 12  ω    104.00 129.00   0.50   44.15    --  105.20 -61.00   0.00   50
 13  ω     78.00 194.00   0.50   44.15    --  105.20  30.00   0.00  232
 14  ω     17.00 131.00   0.50   44.15    --  105.20 -45.00  60.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                11784
_reflns_number_total             14962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 3905 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         14962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1902P)²+0.2680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.2911
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C013(H013), C017(H017), C01C(H01C), C01F(H01F)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00C,H00D), C00V(H00A,H00B), C00W(H00E,H00F), C014(H01T,H01V), C01A(H01W,
 H01X), C01B(H01A,H01B), C01G(H01,H), C01K(H01D,H01E), C01O(H01G,H01H),
 C01R(H01I,H01J)
2.c Aromatic/amide H refined with riding coordinates:
 C011(H011), C012(H012), C015(H015), C018(H018), C019(H019), C01D(H01Y),
 C01E(H01Z), C01I(H2), C01L(H01L), C01M(H4), C01N(H5), C01P(H01P), C01Q(H01Q),
 C01T(H6), C01U(H01U), C01V(H7), C01Z(H9), C020(H020), C021(H021), C022(H022),
 C024(H024), C026(H026)
2.d Idealised Me refined as rotating group:
 C01H(H1,HA,HB), C01J(H3,HC,HD), C01S(H01K,H01M,H01N), C01X(H01O,H01R,H01S),
 C01Y(H8,HE,HF), C025(H02A,H02B,H02C), C027(H02D,H02E,H02F), C028(H02G,H02H,
 H02I), C029(H02J,H02K,H02L), C02A(H02M,H02N,H02O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3444(3) 0.25198(18) 0.38843(12) 0.0807(10) Uani 1 1 d . . . . .
O002 O -0.0555(3) 0.20802(17) 0.14281(13) 0.0797(9) Uani 1 1 d . . . . .
O003 O 0.3819(3) 0.24905(17) 0.11310(12) 0.0793(9) Uani 1 1 d . . . . .
O004 O -0.0126(4) 0.13523(16) 0.19087(14) 0.0849(10) Uani 1 1 d . . . . .
O005 O 0.4067(3) 0.21665(18) 0.31611(13) 0.0827(9) Uani 1 1 d . . . . .
O006 O 0.3202(3) 0.21195(18) 0.18217(13) 0.0819(9) Uani 1 1 d . . . . .
O007 O 0.7407(4) 0.12065(18) 0.30384(14) 0.0878(10) Uani 1 1 d . . . . .
O008 O 0.7862(4) 0.1909(2) 0.35335(17) 0.0969(12) Uani 1 1 d . . . . .
N009 N 0.0172(4) 0.21740(18) 0.21965(14) 0.0717(9) Uani 1 1 d . . . . .
N00A N 0.5414(5) 0.4054(2) 0.18984(18) 0.0857(12) Uani 1 1 d . . . . .
N00B N 0.5359(4) 0.2391(2) 0.17073(15) 0.0758(10) Uani 1 1 d . . . . .
N00C N 0.5915(4) 0.3309(2) 0.23348(18) 0.0837(12) Uani 1 1 d . . . . .
N00D N 0.1463(4) 0.3416(2) 0.26831(16) 0.0757(10) Uani 1 1 d . . . . .
N00E N 0.7088(4) 0.20255(19) 0.27930(16) 0.0759(10) Uani 1 1 d . . . . .
N00F N 0.6747(5) 0.3411(2) 0.06349(19) 0.0886(13) Uani 1 1 d . . . . .
C00G C 0.5850(4) 0.3550(3) 0.1890(2) 0.0796(13) Uani 1 1 d . . . . .
N00H N 0.1963(3) 0.2474(2) 0.32871(14) 0.0721(10) Uani 1 1 d . . . . .
C00I C 0.4058(4) 0.2319(2) 0.15696(16) 0.0715(11) Uani 1 1 d . . . . .
N00J N 0.5806(5) 0.4112(2) 0.1055(2) 0.0916(13) Uani 1 1 d . . . . .
N00K N 0.0587(5) 0.3468(3) 0.43786(19) 0.0993(16) Uani 1 1 d . . . . .
N00L N 0.1612(6) 0.4154(3) 0.3993(2) 0.1033(17) Uani 1 1 d . . . . .
C00M C -0.0200(5) 0.1890(2) 0.1805(2) 0.0790(13) Uani 1 1 d . . . . .
N00N N 0.2051(4) 0.4128(2) 0.3158(2) 0.0881(13) Uani 1 1 d . . . . .
C00O C 0.6136(4) 0.3749(2) 0.3123(2) 0.0778(12) Uani 1 1 d . . . . .
C00P C 0.1156(4) 0.3367(2) 0.35489(19) 0.0779(12) Uani 1 1 d . . . . .
C00Q C 0.5242(5) 0.3540(3) 0.2738(2) 0.0810(13) Uani 1 1 d . . . . .
H00C H 0.465381 0.326764 0.287771 0.097 Uiso 1 1 calc R U . . .
H00D H 0.468058 0.383480 0.262289 0.097 Uiso 1 1 calc R U . . .
C00R C 0.3231(4) 0.2368(2) 0.34233(17) 0.0745(12) Uani 1 1 d . . . . .
C00S C 0.6276(5) 0.3610(3) 0.1056(2) 0.0827(14) Uani 1 1 d . . . . .
C00T C 0.7490(5) 0.1729(3) 0.3156(2) 0.0801(12) Uani 1 1 d . . . . .
C00U C 0.6203(5) 0.3277(2) 0.14721(19) 0.0773(12) Uani 1 1 d . . . . .
C00V C 0.0382(5) 0.2742(2) 0.21345(18) 0.0756(11) Uani 1 1 d . . . . .
H00A H -0.044089 0.292475 0.203904 0.091 Uiso 1 1 calc R U . . .
H00B H 0.107660 0.281431 0.189591 0.091 Uiso 1 1 calc R U . . .
C00W C 0.6982(5) 0.2615(2) 0.2866(2) 0.0838(14) Uani 1 1 d . . . . .
H00E H 0.784223 0.277357 0.295272 0.101 Uiso 1 1 calc R U . . .
H00F H 0.632098 0.270436 0.311240 0.101 Uiso 1 1 calc R U . . .
C00X C 0.1568(4) 0.3620(2) 0.3127(2) 0.0805(13) Uani 1 1 d . . . . .
C00Y C 0.1213(5) 0.3858(2) 0.1897(2) 0.0781(12) Uani 1 1 d . . . . .
C00Z C -0.0341(6) 0.0956(3) 0.1532(2) 0.0897(15) Uani 1 1 d . . . . .
C010 C 0.1094(6) 0.3659(3) 0.3955(2) 0.0874(15) Uani 1 1 d . . . . .
C011 C 0.1052(5) 0.2658(3) 0.0298(2) 0.0840(14) Uani 1 1 d . . . . .
H011 H 0.040862 0.243069 0.043595 0.101 Uiso 1 1 calc R U . . .
C012 C 0.5734(5) 0.3781(3) 0.3595(2) 0.0878(15) Uani 1 1 d . . . . .
H012 H 0.488561 0.365183 0.367882 0.105 Uiso 1 1 calc R U . . .
C013 C 0.5658(5) 0.2346(2) 0.2217(2) 0.0809(13) Uani 1 1 d . . . . .
H013 H 0.481930 0.235593 0.240385 0.097 Uiso 1 1 calc R U . . .
C014 C 0.6449(5) 0.1858(3) 0.2359(2) 0.0810(13) Uani 1 1 d . . . . .
H01T H 0.586632 0.154869 0.241498 0.097 Uiso 1 1 calc R U . . .
H01V H 0.710415 0.176495 0.211106 0.097 Uiso 1 1 calc R U . . .
C015 C 0.2115(6) 0.4341(3) 0.3594(3) 0.0952(18) Uani 1 1 d . . . . .
H015 H 0.257956 0.466752 0.361952 0.114 Uiso 1 1 calc R U . . .
C016 C 0.4997(5) 0.2714(3) 0.4507(2) 0.0842(14) Uani 1 1 d . . . . .
C017 C 0.6536(5) 0.2789(2) 0.2373(2) 0.0770(12) Uani 1 1 d . . . . .
H017 H 0.732786 0.278939 0.216150 0.092 Uiso 1 1 calc R U . . .
C018 C 0.6222(5) 0.2663(3) 0.47281(19) 0.0877(16) Uani 1 1 d . . . . .
H018 H 0.687612 0.243732 0.459560 0.105 Uiso 1 1 calc R U . . .
C019 C 0.0031(5) 0.4104(2) 0.2018(2) 0.0807(13) Uani 1 1 d . . . . .
H019 H -0.019115 0.413990 0.234442 0.097 Uiso 1 1 calc R U . . .
C01A C 0.2526(5) 0.2385(3) 0.09464(19) 0.0892(16) Uani 1 1 d . . . . .
H01W H 0.185591 0.246590 0.119213 0.107 Uiso 1 1 calc R U . . .
H01X H 0.244918 0.200486 0.086146 0.107 Uiso 1 1 calc R U . . .
C01B C 0.1049(4) 0.2748(2) 0.35958(19) 0.0779(12) Uani 1 1 d . . . . .
H01A H 0.122581 0.264505 0.392967 0.093 Uiso 1 1 calc R U . . .
H01B H 0.013916 0.263641 0.351694 0.093 Uiso 1 1 calc R U . . .
C01C C 0.1640(4) 0.2426(2) 0.27836(17) 0.0733(11) Uani 1 1 d . . . . .
H01C H 0.247989 0.242729 0.259729 0.088 Uiso 1 1 calc R U . . .
C01D C 0.0774(5) 0.2930(3) -0.0118(2) 0.0894(15) Uani 1 1 d . . . . .
H01Y H -0.005493 0.288135 -0.026901 0.107 Uiso 1 1 calc R U . . .
C01E C 0.3191(5) 0.3049(3) 0.0323(2) 0.0847(14) Uani 1 1 d . . . . .
H01Z H 0.403025 0.309003 0.046902 0.102 Uiso 1 1 calc R U . . .
C01F C 0.0815(4) 0.2906(2) 0.2631(2) 0.0764(12) Uani 1 1 d . . . . .
H01F H 0.000981 0.291273 0.283621 0.092 Uiso 1 1 calc R U . . .
C01G C 0.6284(5) 0.2675(2) 0.1403(2) 0.0803(13) Uani 1 1 d . . . . .
H01 H 0.609544 0.258841 0.106664 0.096 Uiso 1 1 calc R U . . .
H H 0.719133 0.255428 0.147520 0.096 Uiso 1 1 calc R U . . .
C01H C 0.7985(6) 0.3102(3) 0.0636(3) 0.0975(18) Uani 1 1 d . . . . .
H1 H 0.871855 0.333344 0.054333 0.146 Uiso 1 1 calc R U . . .
HA H 0.791305 0.280726 0.041012 0.146 Uiso 1 1 calc R U . . .
HB H 0.814493 0.296142 0.095605 0.146 Uiso 1 1 calc R U . . .
C01I C 0.7390(5) 0.3952(3) 0.2991(3) 0.0952(18) Uani 1 1 d . . . . .
H2 H 0.768688 0.393793 0.267125 0.114 Uiso 1 1 calc R U . . .
C01J C 0.6580(7) 0.3711(3) 0.0206(2) 0.0923(16) Uani 1 1 d . . . . .
H3 H 0.564348 0.379150 0.015984 0.138 Uiso 1 1 calc R U . . .
HC H 0.690457 0.350370 -0.006523 0.138 Uiso 1 1 calc R U . . .
HD H 0.707924 0.404364 0.022886 0.138 Uiso 1 1 calc R U . . .
C01K C 0.2129(5) 0.3647(3) 0.2271(2) 0.0798(13) Uani 1 1 d . . . . .
H01D H 0.270106 0.337282 0.212558 0.096 Uiso 1 1 calc R U . . .
H01E H 0.270408 0.394012 0.238097 0.096 Uiso 1 1 calc R U . . .
C01L C 0.4049(5) 0.3056(3) 0.4714(2) 0.0925(17) Uani 1 1 d . . . . .
H01L H 0.322032 0.310935 0.456338 0.111 Uiso 1 1 calc R U . . .
C01M C 0.5351(5) 0.4282(3) 0.1464(2) 0.0946(16) Uani 1 1 d . . . . .
H4 H 0.490992 0.461436 0.145292 0.114 Uiso 1 1 calc R U . . .
C01N C 0.2889(6) 0.3326(3) -0.0088(2) 0.0924(17) Uani 1 1 d . . . . .
H5 H 0.352169 0.356173 -0.022004 0.111 Uiso 1 1 calc R U . . .
C01O C 0.4762(5) 0.2425(3) 0.4058(2) 0.0904(16) Uani 1 1 d . . . . .
H01G H 0.540991 0.254142 0.381664 0.108 Uiso 1 1 calc R U . . .
H01H H 0.488710 0.203923 0.411191 0.108 Uiso 1 1 calc R U . . .
C01P C 0.6478(6) 0.2945(3) 0.5143(2) 0.0977(19) Uani 1 1 d . . . . .
H01P H 0.733011 0.292273 0.528194 0.117 Uiso 1 1 calc R U . . .
C01Q C 0.4334(6) 0.3311(3) 0.5132(3) 0.105(2) Uani 1 1 d . . . . .
H01Q H 0.368581 0.353339 0.527264 0.127 Uiso 1 1 calc R U . . .
C01R C 0.0798(5) 0.1962(2) 0.2614(2) 0.0806(13) Uani 1 1 d . . . . .
H01I H 0.134898 0.164936 0.253578 0.097 Uiso 1 1 calc R U . . .
H01J H 0.013896 0.185967 0.285731 0.097 Uiso 1 1 calc R U . . .
C01S C -0.1774(6) 0.0962(3) 0.1372(2) 0.0858(14) Uani 1 1 d . . . . .
H01K H -0.235115 0.092507 0.164917 0.129 Uiso 1 1 calc R U . . .
H01M H -0.193011 0.066678 0.115163 0.129 Uiso 1 1 calc R U . . .
H01N H -0.196384 0.129916 0.121053 0.129 Uiso 1 1 calc R U . . .
C01T C 0.8184(6) 0.4178(3) 0.3355(2) 0.0908(15) Uani 1 1 d . . . . .
H6 H 0.902524 0.432043 0.327878 0.109 Uiso 1 1 calc R U . . .
C01U C -0.0833(6) 0.4298(3) 0.1677(3) 0.1004(19) Uani 1 1 d . . . . .
H01U H -0.162382 0.447099 0.176965 0.120 Uiso 1 1 calc R U . . .
C01V C 0.7753(7) 0.4190(3) 0.3798(3) 0.0983(18) Uani 1 1 d . . . . .
H7 H 0.830611 0.434094 0.403538 0.118 Uiso 1 1 calc R U . . .
C01W C 0.2285(5) 0.2720(3) 0.05162(18) 0.0793(13) Uani 1 1 d . . . . .
C01X C -0.0649(6) 0.3157(4) 0.4378(3) 0.105(2) Uani 1 1 d . . . . .
H01O H -0.108518 0.319429 0.406907 0.158 Uiso 1 1 calc R U . . .
H01R H -0.123316 0.328909 0.462945 0.158 Uiso 1 1 calc R U . . .
H01S H -0.044731 0.278171 0.443609 0.158 Uiso 1 1 calc R U . . .
C01Y C 0.7484(8) 0.0278(3) 0.3092(2) 0.1015(18) Uani 1 1 d . . . . .
H8 H 0.658217 0.028527 0.296668 0.152 Uiso 1 1 calc R U . . .
HE H 0.759581 -0.003363 0.329656 0.152 Uiso 1 1 calc R U . . .
HF H 0.811019 0.025960 0.282674 0.152 Uiso 1 1 calc R U . . .
C01Z C 0.6509(7) 0.3990(3) 0.3936(3) 0.0985(18) Uani 1 1 d . . . . .
H9 H 0.622889 0.400198 0.425836 0.118 Uiso 1 1 calc R U . . .
C020 C 0.0637(7) 0.4008(3) 0.1074(2) 0.0953(17) Uani 1 1 d . . . . .
H020 H 0.086032 0.397534 0.074712 0.114 Uiso 1 1 calc R U . . .
C021 C 0.1502(6) 0.3823(3) 0.1416(2) 0.0896(15) Uani 1 1 d . . . . .
H021 H 0.231357 0.366808 0.131908 0.107 Uiso 1 1 calc R U . . .
C022 C 0.5544(6) 0.3251(4) 0.5357(3) 0.109(2) Uani 1 1 d . . . . .
H022 H 0.571631 0.342060 0.565214 0.131 Uiso 1 1 calc R U . . .
C023 C 0.7749(6) 0.0803(3) 0.3392(2) 0.0976(18) Uani 1 1 d . . . . .
C024 C -0.0527(7) 0.4235(3) 0.1197(3) 0.105(2) Uani 1 1 d . . . . .
H024 H -0.112686 0.435089 0.095926 0.126 Uiso 1 1 calc R U . . .
C025 C 0.0792(9) 0.3757(4) 0.4831(3) 0.120(3) Uani 1 1 d . . . . .
H02A H 0.148418 0.402445 0.478788 0.180 Uiso 1 1 calc R U . . .
H02B H 0.105887 0.350543 0.507885 0.180 Uiso 1 1 calc R U . . .
H02C H -0.003017 0.393209 0.492460 0.180 Uiso 1 1 calc R U . . .
C026 C 0.1673(6) 0.3264(3) -0.0311(2) 0.0879(15) Uani 1 1 d . . . . .
H026 H 0.147661 0.345373 -0.059478 0.105 Uiso 1 1 calc R U . . .
C027 C -0.0039(7) 0.0459(3) 0.1786(3) 0.1015(18) Uani 1 1 d . . . . .
H02D H 0.088967 0.045907 0.188284 0.152 Uiso 1 1 calc R U . . .
H02E H -0.020482 0.015544 0.157584 0.152 Uiso 1 1 calc R U . . .
H02F H -0.059986 0.043073 0.206883 0.152 Uiso 1 1 calc R U . . .
C028 C 0.0578(7) 0.1058(3) 0.1116(3) 0.0984(17) Uani 1 1 d . . . . .
H02G H 0.029158 0.137781 0.094612 0.148 Uiso 1 1 calc R U . . .
H02H H 0.055820 0.075315 0.089985 0.148 Uiso 1 1 calc R U . . .
H02I H 0.147792 0.110969 0.123464 0.148 Uiso 1 1 calc R U . . .
C029 C 0.6885(9) 0.0821(4) 0.3821(3) 0.124(3) Uani 1 1 d . . . . .
H02J H 0.722299 0.108735 0.404443 0.186 Uiso 1 1 calc R U . . .
H02K H 0.687836 0.047163 0.397504 0.186 Uiso 1 1 calc R U . . .
H02L H 0.598602 0.091621 0.372598 0.186 Uiso 1 1 calc R U . . .
C02A C 0.9196(7) 0.0856(4) 0.3490(3) 0.117(2) Uani 1 1 d . . . . .
H02M H 0.969822 0.072029 0.321832 0.176 Uiso 1 1 calc R U . . .
H02N H 0.942298 0.065202 0.377553 0.176 Uiso 1 1 calc R U . . .
H02O H 0.941361 0.123148 0.354101 0.176 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
O001 C00R 1.368(6) . ?
O001 C01O 1.443(5) . ?
O002 C00M 1.218(6) . ?
O003 C00I 1.328(6) . ?
O003 C01A 1.435(6) . ?
O004 C00M 1.385(7) . ?
O004 C00Z 1.470(8) . ?
O005 C00R 1.233(6) . ?
O006 C00I 1.228(6) . ?
O007 C00T 1.357(8) . ?
O007 C023 1.463(7) . ?
O008 C00T 1.215(7) . ?
N009 C00M 1.365(7) . ?
N009 C00V 1.455(7) . ?
N009 C01R 1.437(6) . ?
N00A C00G 1.344(8) . ?
N00A C01M 1.350(8) . ?
N00B C00I 1.387(6) . ?
N00B C013 1.470(7) . ?
N00B C01G 1.457(6) . ?
N00C C00G 1.391(7) . ?
N00C C00Q 1.444(7) . ?
N00C C017 1.455(8) . ?
N00D C00X 1.354(7) . ?
N00D C01F 1.449(7) . ?
N00D C01K 1.462(7) . ?
N00E C00T 1.329(7) . ?
N00E C00W 1.501(8) . ?
N00E C014 1.446(7) . ?
N00F C00S 1.372(8) . ?
N00F C01H 1.476(9) . ?
N00F C01J 1.434(8) . ?
C00G C00U 1.408(8) . ?
N00H C00R 1.368(5) . ?
N00H C01B 1.446(6) . ?
N00H C01C 1.458(6) . ?
N00J C00S 1.350(9) . ?
N00J C01M 1.309(9) . ?
N00K C010 1.382(9) . ?
N00K C01X 1.478(10) . ?
N00K C025 1.479(10) . ?
N00L C010 1.356(10) . ?
N00L C015 1.318(10) . ?
N00N C00X 1.371(8) . ?
N00N C015 1.339(9) . ?
C00O C00Q 1.508(8) . ?
C00O C012 1.389(8) . ?
C00O C01I 1.420(7) . ?
C00P C00X 1.409(8) . ?
C00P C010 1.359(8) . ?
C00P C01B 1.567(9) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00S C00U 1.441(8) . ?
C00U C01G 1.529(9) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01F 1.521(7) . ?
C00W H00E 0.9900 . ?
C00W H00F 0.9900 . ?
C00W C017 1.522(8) . ?
C00Y C019 1.391(8) . ?
C00Y C01K 1.500(7) . ?
C00Y C021 1.386(8) . ?
C00Z C01S 1.523(8) . ?
C00Z C027 1.473(10) . ?
C00Z C028 1.516(9) . ?
C011 H011 0.9500 . ?
C011 C01D 1.384(8) . ?
C011 C01W 1.401(8) . ?
C012 H012 0.9500 . ?
C012 C01Z 1.348(9) . ?
C013 H013 1.0000 . ?
C013 C014 1.519(9) . ?
C013 C017 1.494(8) . ?
C014 H01T 0.9900 . ?
C014 H01V 0.9900 . ?
C015 H015 0.9500 . ?
C016 C018 1.394(7) . ?
C016 C01L 1.416(8) . ?
C016 C01O 1.477(8) . ?
C017 H017 1.0000 . ?
C018 H018 0.9500 . ?
C018 C01P 1.390(8) . ?
C019 H019 0.9500 . ?
C019 C01U 1.387(8) . ?
C01A H01W 0.9900 . ?
C01A H01X 0.9900 . ?
C01A C01W 1.493(8) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01C H01C 1.0000 . ?
C01C C01F 1.531(7) . ?
C01C C01R 1.523(8) . ?
C01D H01Y 0.9500 . ?
C01D C026 1.355(9) . ?
C01E H01Z 0.9500 . ?
C01E C01N 1.384(8) . ?
C01E C01W 1.351(8) . ?
C01F H01F 1.0000 . ?
C01G H01 0.9900 . ?
C01G H 0.9900 . ?
C01H H1 0.9800 . ?
C01H HA 0.9800 . ?
C01H HB 0.9800 . ?
C01I H2 0.9500 . ?
C01I C01T 1.419(9) . ?
C01J H3 0.9800 . ?
C01J HC 0.9800 . ?
C01J HD 0.9800 . ?
C01K H01D 0.9900 . ?
C01K H01E 0.9900 . ?
C01L H01L 0.9500 . ?
C01L C01Q 1.369(9) . ?
C01M H4 0.9500 . ?
C01N H5 0.9500 . ?
C01N C026 1.393(8) . ?
C01O H01G 0.9900 . ?
C01O H01H 0.9900 . ?
C01P H01P 0.9500 . ?
C01P C022 1.361(10) . ?
C01Q H01Q 0.9500 . ?
C01Q C022 1.388(9) . ?
C01R H01I 0.9900 . ?
C01R H01J 0.9900 . ?
C01S H01K 0.9800 . ?
C01S H01M 0.9800 . ?
C01S H01N 0.9800 . ?
C01T H6 0.9500 . ?
C01T C01V 1.322(10) . ?
C01U H01U 0.9500 . ?
C01U C024 1.392(11) . ?
C01V H7 0.9500 . ?
C01V C01Z 1.413(11) . ?
C01X H01O 0.9800 . ?
C01X H01R 0.9800 . ?
C01X H01S 0.9800 . ?
C01Y H8 0.9800 . ?
C01Y HE 0.9800 . ?
C01Y HF 0.9800 . ?
C01Y C023 1.590(11) . ?
C01Z H9 0.9500 . ?
C020 H020 0.9500 . ?
C020 C021 1.383(9) . ?
C020 C024 1.357(11) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 C029 1.492(10) . ?
C023 C02A 1.500(10) . ?
C024 H024 0.9500 . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C026 H026 0.9500 . ?
C027 H02D 0.9800 . ?
C027 H02E 0.9800 . ?
C027 H02F 0.9800 . ?
C028 H02G 0.9800 . ?
C028 H02H 0.9800 . ?
C028 H02I 0.9800 . ?
C029 H02J 0.9800 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
C02A H02M 0.9800 . ?
C02A H02N 0.9800 . ?
C02A H02O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00R O001 C01O 114.9(4) . . ?
C00I O003 C01A 116.3(4) . . ?
C00M O004 C00Z 120.2(4) . . ?
C00T O007 C023 119.5(5) . . ?
C00M N009 C00V 117.3(4) . . ?
C00M N009 C01R 125.8(5) . . ?
C01R N009 C00V 113.4(4) . . ?
C00G N00A C01M 113.6(5) . . ?
C00I N00B C013 117.3(4) . . ?
C00I N00B C01G 120.8(4) . . ?
C01G N00B C013 118.5(4) . . ?
C00G N00C C00Q 120.4(5) . . ?
C00G N00C C017 118.7(5) . . ?
C00Q N00C C017 120.5(5) . . ?
C00X N00D C01F 117.7(5) . . ?
C00X N00D C01K 122.9(5) . . ?
C01F N00D C01K 118.8(5) . . ?
C00T N00E C00W 118.2(5) . . ?
C00T N00E C014 128.5(5) . . ?
C014 N00E C00W 111.8(5) . . ?
C00S N00F C01H 119.1(5) . . ?
C00S N00F C01J 119.5(6) . . ?
C01J N00F C01H 112.3(5) . . ?
N00A C00G N00C 114.4(5) . . ?
N00A C00G C00U 124.0(5) . . ?
N00C C00G C00U 121.6(5) . . ?
C00R N00H C01B 121.8(4) . . ?
C00R N00H C01C 117.9(4) . . ?
C01B N00H C01C 118.5(4) . . ?
O003 C00I N00B 113.0(4) . . ?
O006 C00I O003 122.6(4) . . ?
O006 C00I N00B 124.4(4) . . ?
C01M N00J C00S 115.3(6) . . ?
C010 N00K C01X 119.9(6) . . ?
C010 N00K C025 121.1(7) . . ?
C01X N00K C025 112.3(6) . . ?
C015 N00L C010 114.3(6) . . ?
O002 C00M O004 125.7(5) . . ?
O002 C00M N009 125.2(5) . . ?
N009 C00M O004 109.1(4) . . ?
C015 N00N C00X 116.7(6) . . ?
C012 C00O C00Q 122.0(5) . . ?
C012 C00O C01I 119.4(6) . . ?
C01I C00O C00Q 118.5(5) . . ?
C00X C00P C01B 122.7(5) . . ?
C010 C00P C00X 118.5(6) . . ?
C010 C00P C01B 117.5(5) . . ?
N00C C00Q C00O 114.9(4) . . ?
N00C C00Q H00C 108.6 . . ?
N00C C00Q H00D 108.6 . . ?
C00O C00Q H00C 108.6 . . ?
C00O C00Q H00D 108.6 . . ?
H00C C00Q H00D 107.5 . . ?
O001 C00R N00H 111.1(4) . . ?
O005 C00R O001 124.9(4) . . ?
O005 C00R N00H 124.0(5) . . ?
N00F C00S C00U 120.3(5) . . ?
N00J C00S N00F 117.7(6) . . ?
N00J C00S C00U 121.8(5) . . ?
O008 C00T O007 126.5(6) . . ?
O008 C00T N00E 123.7(6) . . ?
N00E C00T O007 109.8(5) . . ?
C00G C00U C00S 114.0(5) . . ?
C00G C00U C01G 127.1(5) . . ?
C00S C00U C01G 118.1(5) . . ?
N009 C00V H00A 111.5 . . ?
N009 C00V H00B 111.5 . . ?
N009 C00V C01F 101.5(4) . . ?
H00A C00V H00B 109.3 . . ?
C01F C00V H00A 111.5 . . ?
C01F C00V H00B 111.5 . . ?
N00E C00W H00E 111.7 . . ?
N00E C00W H00F 111.7 . . ?
N00E C00W C017 100.5(5) . . ?
H00E C00W H00F 109.4 . . ?
C017 C00W H00E 111.7 . . ?
C017 C00W H00F 111.7 . . ?
N00D C00X N00N 116.2(6) . . ?
N00D C00X C00P 125.5(5) . . ?
N00N C00X C00P 118.2(5) . . ?
C019 C00Y C01K 121.3(5) . . ?
C021 C00Y C019 116.7(5) . . ?
C021 C00Y C01K 122.0(5) . . ?
O004 C00Z C01S 110.3(5) . . ?
O004 C00Z C027 101.3(5) . . ?
O004 C00Z C028 110.4(5) . . ?
C027 C00Z C01S 110.5(5) . . ?
C027 C00Z C028 112.9(6) . . ?
C028 C00Z C01S 110.9(5) . . ?
N00L C010 N00K 113.3(6) . . ?
N00L C010 C00P 122.9(6) . . ?
C00P C010 N00K 123.6(7) . . ?
C01D C011 H011 120.1 . . ?
C01D C011 C01W 119.8(5) . . ?
C01W C011 H011 120.1 . . ?
C00O C012 H012 119.0 . . ?
C01Z C012 C00O 122.1(6) . . ?
C01Z C012 H012 119.0 . . ?
N00B C013 H013 109.5 . . ?
N00B C013 C014 115.2(5) . . ?
N00B C013 C017 110.6(5) . . ?
C014 C013 H013 109.5 . . ?
C017 C013 H013 109.5 . . ?
C017 C013 C014 102.3(4) . . ?
N00E C014 C013 102.8(5) . . ?
N00E C014 H01T 111.2 . . ?
N00E C014 H01V 111.2 . . ?
C013 C014 H01T 111.2 . . ?
C013 C014 H01V 111.2 . . ?
H01T C014 H01V 109.1 . . ?
N00L C015 N00N 128.0(7) . . ?
N00L C015 H015 116.0 . . ?
N00N C015 H015 116.0 . . ?
C018 C016 C01L 118.6(5) . . ?
C018 C016 C01O 118.6(5) . . ?
C01L C016 C01O 122.7(5) . . ?
N00C C017 C00W 117.1(5) . . ?
N00C C017 C013 113.0(4) . . ?
N00C C017 H017 107.7 . . ?
C00W C017 H017 107.7 . . ?
C013 C017 C00W 103.2(5) . . ?
C013 C017 H017 107.7 . . ?
C016 C018 H018 120.2 . . ?
C01P C018 C016 119.5(6) . . ?
C01P C018 H018 120.2 . . ?
C00Y C019 H019 118.9 . . ?
C01U C019 C00Y 122.1(6) . . ?
C01U C019 H019 118.9 . . ?
O003 C01A H01W 109.7 . . ?
O003 C01A H01X 109.7 . . ?
O003 C01A C01W 109.8(4) . . ?
H01W C01A H01X 108.2 . . ?
C01W C01A H01W 109.7 . . ?
C01W C01A H01X 109.7 . . ?
N00H C01B C00P 112.3(4) . . ?
N00H C01B H01A 109.1 . . ?
N00H C01B H01B 109.1 . . ?
C00P C01B H01A 109.1 . . ?
C00P C01B H01B 109.1 . . ?
H01A C01B H01B 107.9 . . ?
N00H C01C H01C 108.5 . . ?
N00H C01C C01F 109.3(4) . . ?
N00H C01C C01R 119.5(4) . . ?
C01F C01C H01C 108.5 . . ?
C01R C01C H01C 108.5 . . ?
C01R C01C C01F 102.2(4) . . ?
C011 C01D H01Y 119.7 . . ?
C026 C01D C011 120.6(6) . . ?
C026 C01D H01Y 119.7 . . ?
C01N C01E H01Z 120.2 . . ?
C01W C01E H01Z 120.2 . . ?
C01W C01E C01N 119.5(5) . . ?
N00D C01F C00V 117.7(5) . . ?
N00D C01F C01C 115.0(4) . . ?
N00D C01F H01F 107.3 . . ?
C00V C01F C01C 101.6(4) . . ?
C00V C01F H01F 107.3 . . ?
C01C C01F H01F 107.3 . . ?
N00B C01G C00U 112.2(4) . . ?
N00B C01G H01 109.2 . . ?
N00B C01G H 109.2 . . ?
C00U C01G H01 109.2 . . ?
C00U C01G H 109.2 . . ?
H01 C01G H 107.9 . . ?
N00F C01H H1 109.5 . . ?
N00F C01H HA 109.5 . . ?
N00F C01H HB 109.5 . . ?
H1 C01H HA 109.5 . . ?
H1 C01H HB 109.5 . . ?
HA C01H HB 109.5 . . ?
C00O C01I H2 121.1 . . ?
C01T C01I C00O 117.7(7) . . ?
C01T C01I H2 121.1 . . ?
N00F C01J H3 109.5 . . ?
N00F C01J HC 109.5 . . ?
N00F C01J HD 109.5 . . ?
H3 C01J HC 109.5 . . ?
H3 C01J HD 109.5 . . ?
HC C01J HD 109.5 . . ?
N00D C01K C00Y 114.2(4) . . ?
N00D C01K H01D 108.7 . . ?
N00D C01K H01E 108.7 . . ?
C00Y C01K H01D 108.7 . . ?
C00Y C01K H01E 108.7 . . ?
H01D C01K H01E 107.6 . . ?
C016 C01L H01L 120.3 . . ?
C01Q C01L C016 119.5(5) . . ?
C01Q C01L H01L 120.3 . . ?
N00A C01M H4 115.1 . . ?
N00J C01M N00A 129.7(7) . . ?
N00J C01M H4 115.1 . . ?
C01E C01N H5 119.4 . . ?
C01E C01N C026 121.1(6) . . ?
C026 C01N H5 119.4 . . ?
O001 C01O C016 111.0(5) . . ?
O001 C01O H01G 109.4 . . ?
O001 C01O H01H 109.4 . . ?
C016 C01O H01G 109.4 . . ?
C016 C01O H01H 109.4 . . ?
H01G C01O H01H 108.0 . . ?
C018 C01P H01P 119.0 . . ?
C022 C01P C018 121.9(6) . . ?
C022 C01P H01P 119.0 . . ?
C01L C01Q H01Q 119.1 . . ?
C01L C01Q C022 121.8(6) . . ?
C022 C01Q H01Q 119.1 . . ?
N009 C01R C01C 102.6(4) . . ?
N009 C01R H01I 111.2 . . ?
N009 C01R H01J 111.2 . . ?
C01C C01R H01I 111.2 . . ?
C01C C01R H01J 111.2 . . ?
H01I C01R H01J 109.2 . . ?
C00Z C01S H01K 109.5 . . ?
C00Z C01S H01M 109.5 . . ?
C00Z C01S H01N 109.5 . . ?
H01K C01S H01M 109.5 . . ?
H01K C01S H01N 109.5 . . ?
H01M C01S H01N 109.5 . . ?
C01I C01T H6 120.0 . . ?
C01V C01T C01I 120.1(6) . . ?
C01V C01T H6 120.0 . . ?
C019 C01U H01U 120.4 . . ?
C019 C01U C024 119.3(6) . . ?
C024 C01U H01U 120.4 . . ?
C01T C01V H7 118.5 . . ?
C01T C01V C01Z 123.0(7) . . ?
C01Z C01V H7 118.5 . . ?
C011 C01W C01A 115.9(5) . . ?
C01E C01W C011 120.0(5) . . ?
C01E C01W C01A 124.0(5) . . ?
N00K C01X H01O 109.5 . . ?
N00K C01X H01R 109.5 . . ?
N00K C01X H01S 109.5 . . ?
H01O C01X H01R 109.5 . . ?
H01O C01X H01S 109.5 . . ?
H01R C01X H01S 109.5 . . ?
H8 C01Y HE 109.5 . . ?
H8 C01Y HF 109.5 . . ?
HE C01Y HF 109.5 . . ?
C023 C01Y H8 109.5 . . ?
C023 C01Y HE 109.5 . . ?
C023 C01Y HF 109.5 . . ?
C012 C01Z C01V 117.7(7) . . ?
C012 C01Z H9 121.2 . . ?
C01V C01Z H9 121.2 . . ?
C021 C020 H020 119.4 . . ?
C024 C020 H020 119.4 . . ?
C024 C020 C021 121.1(6) . . ?
C00Y C021 H021 119.3 . . ?
C020 C021 C00Y 121.4(6) . . ?
C020 C021 H021 119.3 . . ?
C01P C022 C01Q 118.4(7) . . ?
C01P C022 H022 120.8 . . ?
C01Q C022 H022 120.8 . . ?
O007 C023 C01Y 100.1(5) . . ?
O007 C023 C029 112.9(6) . . ?
O007 C023 C02A 107.2(6) . . ?
C029 C023 C01Y 110.8(7) . . ?
C029 C023 C02A 115.0(7) . . ?
C02A C023 C01Y 109.8(7) . . ?
C01U C024 H024 120.4 . . ?
C020 C024 C01U 119.2(6) . . ?
C020 C024 H024 120.4 . . ?
N00K C025 H02A 109.5 . . ?
N00K C025 H02B 109.5 . . ?
N00K C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C01D C026 C01N 119.0(6) . . ?
C01D C026 H026 120.5 . . ?
C01N C026 H026 120.5 . . ?
C00Z C027 H02D 109.5 . . ?
C00Z C027 H02E 109.5 . . ?
C00Z C027 H02F 109.5 . . ?
H02D C027 H02E 109.5 . . ?
H02D C027 H02F 109.5 . . ?
H02E C027 H02F 109.5 . . ?
C00Z C028 H02G 109.5 . . ?
C00Z C028 H02H 109.5 . . ?
C00Z C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C023 C029 H02J 109.5 . . ?
C023 C029 H02K 109.5 . . ?
C023 C029 H02L 109.5 . . ?
H02J C029 H02K 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C023 C02A H02M 109.5 . . ?
C023 C02A H02N 109.5 . . ?
C023 C02A H02O 109.5 . . ?
H02M C02A H02N 109.5 . . ?
H02M C02A H02O 109.5 . . ?
H02N C02A H02O 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
O003 C01A C01W C011 -179.9(5) . . . . ?
O003 C01A C01W C01E 3.1(9) . . . . ?
N009 C00V C01F N00D 163.3(4) . . . . ?
N009 C00V C01F C01C 36.8(5) . . . . ?
N00A C00G C00U C00S 10.1(7) . . . . ?
N00A C00G C00U C01G -159.1(5) . . . . ?
N00B C013 C014 N00E 155.0(4) . . . . ?
N00B C013 C017 N00C 64.6(6) . . . . ?
N00B C013 C017 C00W -167.9(4) . . . . ?
N00C C00G C00U C00S -170.7(4) . . . . ?
N00C C00G C00U C01G 20.1(7) . . . . ?
N00E C00W C017 N00C 160.6(4) . . . . ?
N00E C00W C017 C013 35.7(5) . . . . ?
N00F C00S C00U C00G 172.9(5) . . . . ?
N00F C00S C00U C01G -16.9(7) . . . . ?
C00G N00A C01M N00J -10.1(9) . . . . ?
C00G N00C C00Q C00O -113.3(6) . . . . ?
C00G N00C C017 C00W 161.2(4) . . . . ?
C00G N00C C017 C013 -79.0(6) . . . . ?
C00G C00U C01G N00B 29.8(7) . . . . ?
N00H C01C C01F N00D 61.2(6) . . . . ?
N00H C01C C01F C00V -170.6(4) . . . . ?
N00H C01C C01R N009 152.7(4) . . . . ?
C00I O003 C01A C01W 164.8(5) . . . . ?
C00I N00B C013 C014 110.0(6) . . . . ?
C00I N00B C013 C017 -134.6(5) . . . . ?
C00I N00B C01G C00U 84.1(6) . . . . ?
N00J C00S C00U C00G -11.8(7) . . . . ?
N00J C00S C00U C01G 158.5(5) . . . . ?
C00M O004 C00Z C01S -68.4(6) . . . . ?
C00M O004 C00Z C027 174.5(5) . . . . ?
C00M O004 C00Z C028 54.6(7) . . . . ?
C00M N009 C00V C01F -178.2(4) . . . . ?
C00M N009 C01R C01C 149.4(5) . . . . ?
C00O C012 C01Z C01V 1.4(11) . . . . ?
C00O C01I C01T C01V 0.5(10) . . . . ?
C00Q N00C C00G N00A 15.3(7) . . . . ?
C00Q N00C C00G C00U -164.0(5) . . . . ?
C00Q N00C C017 C00W -26.1(6) . . . . ?
C00Q N00C C017 C013 93.7(6) . . . . ?
C00Q C00O C012 C01Z -177.0(6) . . . . ?
C00Q C00O C01I C01T 176.1(6) . . . . ?
C00R O001 C01O C016 166.1(5) . . . . ?
C00R N00H C01B C00P 86.4(6) . . . . ?
C00R N00H C01C C01F -135.1(5) . . . . ?
C00R N00H C01C C01R 107.8(6) . . . . ?
C00S N00J C01M N00A 8.5(10) . . . . ?
C00S C00U C01G N00B -139.1(5) . . . . ?
C00T O007 C023 C01Y 179.4(5) . . . . ?
C00T O007 C023 C029 61.6(8) . . . . ?
C00T O007 C023 C02A -66.1(8) . . . . ?
C00T N00E C00W C017 178.8(4) . . . . ?
C00T N00E C014 C013 152.8(5) . . . . ?
C00V N009 C00M O002 -11.3(7) . . . . ?
C00V N009 C00M O004 169.6(4) . . . . ?
C00V N009 C01R C01C -9.0(6) . . . . ?
C00W N00E C00T O007 174.4(4) . . . . ?
C00W N00E C00T O008 -5.3(8) . . . . ?
C00W N00E C014 C013 -12.8(5) . . . . ?
C00X N00D C01F C00V 164.6(4) . . . . ?
C00X N00D C01F C01C -75.7(6) . . . . ?
C00X N00D C01K C00Y -116.1(6) . . . . ?
C00X N00N C015 N00L -9.9(9) . . . . ?
C00X C00P C010 N00K 173.6(5) . . . . ?
C00X C00P C010 N00L -11.4(8) . . . . ?
C00X C00P C01B N00H 28.4(6) . . . . ?
C00Y C019 C01U C024 1.4(10) . . . . ?
C00Z O004 C00M O002 7.4(8) . . . . ?
C00Z O004 C00M N009 -173.5(4) . . . . ?
C010 N00L C015 N00N 7.4(9) . . . . ?
C010 C00P C00X N00D -167.7(5) . . . . ?
C010 C00P C00X N00N 8.5(7) . . . . ?
C010 C00P C01B N00H -138.7(5) . . . . ?
C011 C01D C026 C01N 0.8(10) . . . . ?
C012 C00O C00Q N00C -153.3(6) . . . . ?
C012 C00O C01I C01T 0.5(9) . . . . ?
C013 N00B C00I O003 164.7(5) . . . . ?
C013 N00B C00I O006 -15.4(9) . . . . ?
C013 N00B C01G C00U -74.6(6) . . . . ?
C014 N00E C00T O007 9.6(7) . . . . ?
C014 N00E C00T O008 -170.0(5) . . . . ?
C014 N00E C00W C017 -14.0(5) . . . . ?
C014 C013 C017 N00C -172.2(4) . . . . ?
C014 C013 C017 C00W -44.6(5) . . . . ?
C015 N00L C010 N00K 179.3(5) . . . . ?
C015 N00L C010 C00P 3.8(8) . . . . ?
C015 N00N C00X N00D 177.7(4) . . . . ?
C015 N00N C00X C00P 1.2(7) . . . . ?
C016 C018 C01P C022 3.4(12) . . . . ?
C016 C01L C01Q C022 1.4(13) . . . . ?
C017 N00C C00G N00A -171.9(4) . . . . ?
C017 N00C C00G C00U 8.8(7) . . . . ?
C017 N00C C00Q C00O 74.1(6) . . . . ?
C017 C013 C014 N00E 35.0(5) . . . . ?
C018 C016 C01L C01Q -2.6(11) . . . . ?
C018 C016 C01O O001 179.4(6) . . . . ?
C018 C01P C022 C01Q -4.5(14) . . . . ?
C019 C00Y C01K N00D 36.3(8) . . . . ?
C019 C00Y C021 C020 -2.0(9) . . . . ?
C019 C01U C024 C020 -3.0(11) . . . . ?
C01A O003 C00I O006 -5.6(8) . . . . ?
C01A O003 C00I N00B 174.4(5) . . . . ?
C01B N00H C00R O001 4.4(8) . . . . ?
C01B N00H C00R O005 -175.1(5) . . . . ?
C01B N00H C01C C01F 30.2(6) . . . . ?
C01B N00H C01C C01R -86.9(6) . . . . ?
C01B C00P C00X N00D 25.3(7) . . . . ?
C01B C00P C00X N00N -158.5(4) . . . . ?
C01B C00P C010 N00K -18.7(7) . . . . ?
C01B C00P C010 N00L 156.3(5) . . . . ?
C01C N00H C00R O001 169.1(5) . . . . ?
C01C N00H C00R O005 -10.4(9) . . . . ?
C01C N00H C01B C00P -78.2(6) . . . . ?
C01D C011 C01W C01A -176.3(6) . . . . ?
C01D C011 C01W C01E 0.9(10) . . . . ?
C01E C01N C026 C01D 0.5(11) . . . . ?
C01F N00D C00X N00N -172.9(4) . . . . ?
C01F N00D C00X C00P 3.3(7) . . . . ?
C01F N00D C01K C00Y 72.8(6) . . . . ?
C01F C01C C01R N009 32.0(5) . . . . ?
C01G N00B C00I O003 5.7(8) . . . . ?
C01G N00B C00I O006 -174.3(6) . . . . ?
C01G N00B C013 C014 -90.5(6) . . . . ?
C01G N00B C013 C017 24.9(7) . . . . ?
C01H N00F C00S N00J 137.0(6) . . . . ?
C01H N00F C00S C00U -47.4(7) . . . . ?
C01I C00O C00Q N00C 31.1(8) . . . . ?
C01I C00O C012 C01Z -1.5(10) . . . . ?
C01I C01T C01V C01Z -0.5(11) . . . . ?
C01J N00F C00S N00J -7.4(8) . . . . ?
C01J N00F C00S C00U 168.1(5) . . . . ?
C01K N00D C00X N00N 15.9(7) . . . . ?
C01K N00D C00X C00P -167.8(5) . . . . ?
C01K N00D C01F C00V -23.9(6) . . . . ?
C01K N00D C01F C01C 95.8(5) . . . . ?
C01K C00Y C019 C01U -179.5(6) . . . . ?
C01K C00Y C021 C020 178.5(6) . . . . ?
C01L C016 C018 C01P 0.3(10) . . . . ?
C01L C016 C01O O001 -2.9(9) . . . . ?
C01L C01Q C022 C01P 2.1(14) . . . . ?
C01M N00A C00G N00C -179.7(5) . . . . ?
C01M N00A C00G C00U -0.4(7) . . . . ?
C01M N00J C00S N00F 179.1(5) . . . . ?
C01M N00J C00S C00U 3.6(8) . . . . ?
C01N C01E C01W C011 0.4(10) . . . . ?
C01N C01E C01W C01A 177.3(7) . . . . ?
C01O O001 C00R O005 -0.3(9) . . . . ?
C01O O001 C00R N00H -179.8(5) . . . . ?
C01O C016 C018 C01P 178.1(7) . . . . ?
C01O C016 C01L C01Q 179.7(7) . . . . ?
C01R N009 C00M O002 -169.0(5) . . . . ?
C01R N009 C00M O004 11.9(7) . . . . ?
C01R N009 C00V C01F -17.8(5) . . . . ?
C01R C01C C01F N00D -171.3(5) . . . . ?
C01R C01C C01F C00V -43.0(5) . . . . ?
C01T C01V C01Z C012 -0.5(12) . . . . ?
C01W C011 C01D C026 -1.5(10) . . . . ?
C01W C01E C01N C026 -1.1(11) . . . . ?
C01X N00K C010 N00L 140.9(6) . . . . ?
C01X N00K C010 C00P -43.6(8) . . . . ?
C021 C00Y C019 C01U 1.0(9) . . . . ?
C021 C00Y C01K N00D -144.3(6) . . . . ?
C021 C020 C024 C01U 2.0(11) . . . . ?
C023 O007 C00T O008 2.1(8) . . . . ?
C023 O007 C00T N00E -177.6(4) . . . . ?
C024 C020 C021 C00Y 0.5(11) . . . . ?
C025 N00K C010 N00L -8.3(8) . . . . ?
C025 N00K C010 C00P 167.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.101 0.000 -0.827 965.6 287.9 ?
2 -0.810 0.500 -0.199 965.6 287.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
