# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_r20220919b
_database_code_depnum_ccdc_archive 'CCDC 2208910'
loop_
_audit_author_name
_audit_author_address
'lai jingxiong'
;Nankai University
China
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H32 N2 O5'
_chemical_formula_weight         488.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4759(4)
_cell_length_b                   11.5363(3)
_cell_length_c                   19.7187(7)
_cell_angle_alpha                85.779(3)
_cell_angle_beta                 79.152(3)
_cell_angle_gamma                85.444(3)
_cell_volume                     2551.20(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27119
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10440
_reflns_number_gt                7886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.5717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0087(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10440
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O00A O 0.84021(13) 1.04173(10) -0.04807(6) 0.0423(3) Uani 1 1 d . . . . .
O001 O 0.76688(10) 1.04361(10) 0.22355(6) 0.0284(3) Uani 1 1 d . . . . .
O004 O 0.90950(11) 0.86680(10) -0.08544(6) 0.0315(3) Uani 1 1 d . . . . .
O005 O 1.05210(10) 0.64074(10) 0.12080(6) 0.0336(3) Uani 1 1 d . . . . .
O008 O 0.89705(11) 0.56491(10) 0.19140(7) 0.0368(3) Uani 1 1 d . . . . .
N00B N 0.49976(11) 0.93906(11) 0.20326(6) 0.0210(3) Uani 1 1 d . . . . .
N009 N 0.56704(11) 1.01149(11) 0.23271(6) 0.0204(3) Uani 1 1 d . . . . .
C00F C 0.50640(13) 1.08579(12) 0.28413(7) 0.0192(3) Uani 1 1 d . . . . .
C00H C 0.56965(14) 1.15614(13) 0.31658(8) 0.0216(3) Uani 1 1 d . . . . .
H00H H 0.653766 1.155475 0.303982 0.026 Uiso 1 1 calc R U . . .
C00K C 0.68700(13) 0.99382(13) 0.20793(8) 0.0204(3) Uani 1 1 d . . . . .
C00L C 0.38273(13) 1.08664(13) 0.30219(8) 0.0215(3) Uani 1 1 d . . . . .
H00L H 0.340056 1.039228 0.279405 0.026 Uiso 1 1 calc R U . . .
C00N C 0.80811(13) 0.87321(13) 0.03089(7) 0.0201(3) Uani 1 1 d . . . . .
H00N H 0.746020 0.821201 0.024204 0.024 Uiso 1 1 calc R U . . .
C00O C 0.52085(13) 0.79319(13) 0.12179(7) 0.0203(3) Uani 1 1 d . . . . .
C00P C 0.77729(13) 0.79552(13) 0.17561(8) 0.0203(3) Uani 1 1 d . . . . .
C00R C 0.32215(14) 1.15683(13) 0.35348(8) 0.0226(3) Uani 1 1 d . . . . .
C00T C 0.93835(14) 0.64299(13) 0.15240(8) 0.0228(3) Uani 1 1 d . . . . .
C00V C 0.38624(14) 1.22645(13) 0.38560(8) 0.0235(3) Uani 1 1 d . . . . .
H00V H 0.345051 1.274520 0.420731 0.028 Uiso 1 1 calc R U . . .
C00W C 0.57105(13) 0.87550(13) 0.16035(8) 0.0193(3) Uani 1 1 d . . . . .
C00X C 0.86942(13) 0.75080(13) 0.13103(8) 0.0201(3) Uani 1 1 d . . . . .
C00Y C 0.57514(14) 0.68177(13) 0.10926(8) 0.0239(3) Uani 1 1 d . . . . .
H00Y H 0.649103 0.659407 0.123036 0.029 Uiso 1 1 calc R U . . .
C01B C 0.70058(13) 0.90103(13) 0.15444(8) 0.0199(3) Uani 1 1 d . . . . .
C01D C 0.41362(15) 0.63579(14) 0.05624(8) 0.0277(4) Uani 1 1 d . . . . .
H01D H 0.377025 0.582105 0.034017 0.033 Uiso 1 1 calc R U . . .
C01E C 0.35928(14) 0.74602(14) 0.06810(8) 0.0262(4) Uani 1 1 d . . . . .
H01E H 0.285431 0.767759 0.054033 0.031 Uiso 1 1 calc R U . . .
C01G C 0.85317(14) 0.93781(14) -0.03768(8) 0.0235(3) Uani 1 1 d . . . . .
C01H C 0.52091(15) 0.60407(14) 0.07672(8) 0.0273(4) Uani 1 1 d . . . . .
H01H H 0.557867 0.528499 0.068476 0.033 Uiso 1 1 calc R U . . .
C01L C 0.73626(15) 0.74798(14) 0.24880(8) 0.0264(4) Uani 1 1 d . . . . .
H01A H 0.682737 0.685884 0.248796 0.040 Uiso 1 1 calc R U . . .
H01B H 0.694061 0.810596 0.276641 0.040 Uiso 1 1 calc R U . . .
H01C H 0.805320 0.716568 0.268528 0.040 Uiso 1 1 calc R U . . .
C01O C 0.57729(15) 1.30537(14) 0.40177(9) 0.0292(4) Uani 1 1 d . . . . .
H01F H 0.651653 1.263683 0.409913 0.044 Uiso 1 1 calc R U . . .
H01G H 0.529183 1.327558 0.446010 0.044 Uiso 1 1 calc R U . . .
H01I H 0.595273 1.375526 0.371631 0.044 Uiso 1 1 calc R U . . .
C01Q C 0.18860(15) 1.15952(17) 0.37359(9) 0.0360(4) Uani 1 1 d . . . . .
H01J H 0.152954 1.223625 0.347198 0.054 Uiso 1 1 calc R U . . .
H01K H 0.165086 1.171141 0.423157 0.054 Uiso 1 1 calc R U . . .
H01L H 0.160940 1.085559 0.363486 0.054 Uiso 1 1 calc R U . . .
C01T C 0.86611(17) 0.93250(18) -0.19898(9) 0.0383(4) Uani 1 1 d . . . . .
H01M H 0.901315 0.965581 -0.244763 0.057 Uiso 1 1 calc R U . . .
H01N H 0.798204 0.983715 -0.178710 0.057 Uiso 1 1 calc R U . . .
H01O H 0.839209 0.855367 -0.203454 0.057 Uiso 1 1 calc R U . . .
C01V C 0.95697(15) 0.92160(17) -0.15325(8) 0.0338(4) Uani 1 1 d . . . . .
H01P H 1.027873 0.874322 -0.175323 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.981931 0.999883 -0.147371 0.041 Uiso 1 1 calc R U . . .
C01X C 1.12540(16) 0.53540(16) 0.13343(11) 0.0395(5) Uani 1 1 d . . . . .
H01R H 1.094488 0.498981 0.179693 0.047 Uiso 1 1 calc R U . . .
H01S H 1.207951 0.555439 0.132676 0.047 Uiso 1 1 calc R U . . .
C010 C 0.41247(14) 0.82434(14) 0.10039(8) 0.0227(3) Uani 1 1 d . . . . .
H010 H 0.375121 0.899906 0.108104 0.027 Uiso 1 1 calc R U . . .
C015 C 0.75164(14) 0.96043(13) 0.08355(8) 0.0217(3) Uani 1 1 d . . . . .
H01T H 0.686959 1.007874 0.065686 0.026 Uiso 1 1 calc R U . . .
H01U H 0.812030 1.013600 0.089588 0.026 Uiso 1 1 calc R U . . .
C016 C 0.90857(14) 0.79809(13) 0.05713(8) 0.0226(3) Uani 1 1 d . . . . .
H01V H 0.933849 0.732359 0.026945 0.027 Uiso 1 1 calc R U . . .
H01W H 0.977707 0.845404 0.054655 0.027 Uiso 1 1 calc R U . . .
C017 C 0.50914(14) 1.22736(13) 0.36752(8) 0.0225(3) Uani 1 1 d . . . . .
C020 C 1.1246(2) 0.45193(19) 0.07973(14) 0.0627(7) Uani 1 1 d . . . . .
H02A H 1.154282 0.488530 0.033942 0.094 Uiso 1 1 calc R U . . .
H02B H 1.043266 0.429890 0.081776 0.094 Uiso 1 1 calc R U . . .
H02C H 1.175876 0.382247 0.088033 0.094 Uiso 1 1 calc R U . . .
O00E O -0.00195(12) 0.81777(13) 0.29371(7) 0.0496(4) Uani 1 1 d . . . . .
O002 O 0.22338(10) 0.43916(10) 0.28687(6) 0.0277(3) Uani 1 1 d . . . . .
O003 O 0.12522(10) 0.63876(9) 0.59471(5) 0.0277(3) Uani 1 1 d . . . . .
O006 O -0.02555(11) 0.88479(10) 0.39905(6) 0.0345(3) Uani 1 1 d . . . . .
O007 O 0.15336(11) 0.45746(10) 0.55858(6) 0.0347(3) Uani 1 1 d . . . . .
N00C N 0.49147(11) 0.55285(11) 0.29778(7) 0.0216(3) Uani 1 1 d . . . . .
N00D N 0.42275(11) 0.47851(11) 0.27061(6) 0.0209(3) Uani 1 1 d . . . . .
C00G C 0.48187(14) 0.40477(13) 0.21789(7) 0.0200(3) Uani 1 1 d . . . . .
C00I C 0.19354(13) 0.61976(13) 0.47525(7) 0.0197(3) Uani 1 1 d . . . . .
H00I H 0.254777 0.675671 0.477529 0.024 Uiso 1 1 calc R U . . .
C00J C 0.41621(14) 0.33784(13) 0.18479(8) 0.0225(3) Uani 1 1 d . . . . .
H00J H 0.332080 0.339842 0.197807 0.027 Uiso 1 1 calc R U . . .
C00M C 0.30423(14) 0.49189(13) 0.29911(8) 0.0210(3) Uani 1 1 d . . . . .
C00Q C 0.42139(13) 0.61507(13) 0.34210(8) 0.0196(3) Uani 1 1 d . . . . .
C00S C 0.20832(14) 0.68598(13) 0.33003(8) 0.0217(3) Uani 1 1 d . . . . .
C00U C 0.11363(13) 0.72524(13) 0.37498(8) 0.0218(3) Uani 1 1 d . . . . .
C00Z C 0.66364(14) 0.33371(13) 0.14681(8) 0.0235(3) Uani 1 1 d . . . . .
C01A C 0.24730(14) 0.52969(13) 0.42392(8) 0.0220(3) Uani 1 1 d . . . . .
H01X H 0.186658 0.474920 0.420681 0.026 Uiso 1 1 calc R U . . .
H01Y H 0.314225 0.484469 0.440817 0.026 Uiso 1 1 calc R U . . .
C01C C 0.15602(13) 0.56127(13) 0.54649(8) 0.0218(3) Uani 1 1 d . . . . .
C01F C 0.58015(15) 0.85794(14) 0.44306(8) 0.0277(4) Uani 1 1 d . . . . .
H01Z H 0.617009 0.912438 0.464542 0.033 Uiso 1 1 calc R U . . .
C01I C 0.47178(15) 0.88854(14) 0.42365(8) 0.0268(4) Uani 1 1 d . . . . .
H01 H 0.434396 0.963953 0.431867 0.032 Uiso 1 1 calc R U . . .
C01J C 0.63543(15) 0.74808(15) 0.43135(8) 0.0274(4) Uani 1 1 d . . . . .
H1 H 0.709938 0.727395 0.444829 0.033 Uiso 1 1 calc R U . . .
C01K C 0.29262(13) 0.58667(13) 0.35144(8) 0.0204(3) Uani 1 1 d . . . . .
C01M C 0.08707(14) 0.68702(14) 0.45102(8) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.018875 0.637105 0.459705 0.029 Uiso 1 1 calc R U . . .
H H 0.064007 0.756531 0.478365 0.029 Uiso 1 1 calc R U . . .
C01N C 0.02457(14) 0.81241(15) 0.34995(9) 0.0285(4) Uani 1 1 d . . . . .
C01P C 0.40608(16) 0.19437(15) 0.09610(9) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.403496 0.115771 0.118633 0.049 Uiso 1 1 calc R U . . .
HA H 0.445153 0.190045 0.047598 0.049 Uiso 1 1 calc R U . . .
HB H 0.324885 0.229365 0.098397 0.049 Uiso 1 1 calc R U . . .
C01R C 0.24286(16) 0.73155(15) 0.25602(8) 0.0310(4) Uani 1 1 d . . . . .
H4 H 0.209548 0.684386 0.225919 0.047 Uiso 1 1 calc R U . . .
HC H 0.329722 0.727186 0.242775 0.047 Uiso 1 1 calc R U . . .
HD H 0.211787 0.812755 0.251170 0.047 Uiso 1 1 calc R U . . .
C01S C 0.08736(16) 0.59097(15) 0.66565(8) 0.0317(4) Uani 1 1 d . . . . .
H5 H 0.147107 0.530375 0.678034 0.038 Uiso 1 1 calc R U . . .
HE H 0.010368 0.555363 0.670159 0.038 Uiso 1 1 calc R U . . .
C01U C 0.07518(18) 0.68939(16) 0.71208(9) 0.0386(4) Uani 1 1 d . . . . .
H6 H 0.019479 0.750837 0.697541 0.058 Uiso 1 1 calc R U . . .
HF H 0.152979 0.720635 0.709390 0.058 Uiso 1 1 calc R U . . .
HG H 0.045072 0.661327 0.759809 0.058 Uiso 1 1 calc R U . . .
C01W C 0.79645(15) 0.33165(17) 0.12428(10) 0.0378(4) Uani 1 1 d . . . . .
H7 H 0.833120 0.260317 0.143712 0.057 Uiso 1 1 calc R U . . .
HH H 0.826274 0.399647 0.140772 0.057 Uiso 1 1 calc R U . . .
HI H 0.816487 0.333639 0.073670 0.057 Uiso 1 1 calc R U . . .
C01Y C -0.11554(16) 0.97053(16) 0.38012(11) 0.0406(5) Uani 1 1 d . . . . .
H8 H -0.183979 0.931455 0.370558 0.049 Uiso 1 1 calc R U . . .
HJ H -0.082187 1.018255 0.338202 0.049 Uiso 1 1 calc R U . . .
C01Z C -0.1538(2) 1.04530(18) 0.44012(14) 0.0581(6) Uani 1 1 d . . . . .
H9 H -0.216042 1.103630 0.429946 0.087 Uiso 1 1 calc R U . . .
HK H -0.085613 1.084619 0.448361 0.087 Uiso 1 1 calc R U . . .
HL H -0.184989 0.996689 0.481416 0.087 Uiso 1 1 calc R U . . .
C011 C 0.59758(15) 0.26662(13) 0.11431(8) 0.0236(3) Uani 1 1 d . . . . .
H011 H 0.637582 0.218695 0.078788 0.028 Uiso 1 1 calc R U . . .
C012 C 0.60558(14) 0.40289(13) 0.19913(8) 0.0218(3) Uani 1 1 d . . . . .
H012 H 0.649627 0.448688 0.222055 0.026 Uiso 1 1 calc R U . . .
C013 C 0.58201(14) 0.66865(14) 0.40004(8) 0.0233(3) Uani 1 1 d . . . . .
H013 H 0.619813 0.593250 0.392346 0.028 Uiso 1 1 calc R U . . .
C014 C 0.47285(13) 0.69851(13) 0.37965(8) 0.0204(3) Uani 1 1 d . . . . .
C018 C 0.47474(15) 0.26796(13) 0.13247(8) 0.0236(3) Uani 1 1 d . . . . .
C019 C 0.41723(14) 0.80947(13) 0.39217(8) 0.0246(3) Uani 1 1 d . . . . .
H019 H 0.342430 0.830556 0.379152 0.029 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
O00A C01G 1.2035(19) . ?
O001 C00K 1.2169(18) . ?
O004 C01G 1.3327(19) . ?
O004 C01V 1.4631(19) . ?
O005 C00T 1.3355(19) . ?
O005 C01X 1.4555(19) . ?
O008 C00T 1.2066(19) . ?
N00B C00W 1.2878(19) . ?
N00B N009 1.4051(17) . ?
N009 C00K 1.3757(19) . ?
N009 C00F 1.4193(19) . ?
C00F C00H 1.393(2) . ?
C00F C00L 1.396(2) . ?
C00H C017 1.391(2) . ?
C00H H00H 0.9500 . ?
C00K C01B 1.536(2) . ?
C00L C00R 1.389(2) . ?
C00L H00L 0.9500 . ?
C00N C01G 1.517(2) . ?
C00N C015 1.519(2) . ?
C00N C016 1.532(2) . ?
C00N H00N 1.0000 . ?
C00O C010 1.399(2) . ?
C00O C00Y 1.401(2) . ?
C00O C00W 1.473(2) . ?
C00P C00X 1.337(2) . ?
C00P C01L 1.508(2) . ?
C00P C01B 1.525(2) . ?
C00R C00V 1.390(2) . ?
C00R C01Q 1.507(2) . ?
C00T C00X 1.497(2) . ?
C00V C017 1.389(2) . ?
C00V H00V 0.9500 . ?
C00W C01B 1.520(2) . ?
C00X C016 1.516(2) . ?
C00Y C01H 1.388(2) . ?
C00Y H00Y 0.9500 . ?
C01B C015 1.543(2) . ?
C01D C01H 1.381(2) . ?
C01D C01E 1.387(2) . ?
C01D H01D 0.9500 . ?
C01E C010 1.383(2) . ?
C01E H01E 0.9500 . ?
C01H H01H 0.9500 . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
C01O C017 1.509(2) . ?
C01O H01F 0.9800 . ?
C01O H01G 0.9800 . ?
C01O H01I 0.9800 . ?
C01Q H01J 0.9800 . ?
C01Q H01K 0.9800 . ?
C01Q H01L 0.9800 . ?
C01T C01V 1.494(2) . ?
C01T H01M 0.9800 . ?
C01T H01N 0.9800 . ?
C01T H01O 0.9800 . ?
C01V H01P 0.9900 . ?
C01V H01Q 0.9900 . ?
C01X C020 1.484(3) . ?
C01X H01R 0.9900 . ?
C01X H01S 0.9900 . ?
C010 H010 0.9500 . ?
C015 H01T 0.9900 . ?
C015 H01U 0.9900 . ?
C016 H01V 0.9900 . ?
C016 H01W 0.9900 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
O00E C01N 1.200(2) . ?
O002 C00M 1.2184(18) . ?
O003 C01C 1.3329(19) . ?
O003 C01S 1.4646(18) . ?
O006 C01N 1.341(2) . ?
O006 C01Y 1.454(2) . ?
O007 C01C 1.2053(19) . ?
N00C C00Q 1.2892(19) . ?
N00C N00D 1.4066(17) . ?
N00D C00M 1.3716(19) . ?
N00D C00G 1.4274(19) . ?
C00G C00J 1.394(2) . ?
C00G C012 1.397(2) . ?
C00I C01C 1.514(2) . ?
C00I C01A 1.517(2) . ?
C00I C01M 1.529(2) . ?
C00I H00I 1.0000 . ?
C00J C018 1.393(2) . ?
C00J H00J 0.9500 . ?
C00M C01K 1.539(2) . ?
C00Q C014 1.478(2) . ?
C00Q C01K 1.513(2) . ?
C00S C00U 1.338(2) . ?
C00S C01R 1.505(2) . ?
C00S C01K 1.527(2) . ?
C00U C01N 1.501(2) . ?
C00U C01M 1.512(2) . ?
C00Z C012 1.387(2) . ?
C00Z C011 1.391(2) . ?
C00Z C01W 1.504(2) . ?
C01A C01K 1.543(2) . ?
C01A H01X 0.9900 . ?
C01A H01Y 0.9900 . ?
C01F C01I 1.381(2) . ?
C01F C01J 1.386(2) . ?
C01F H01Z 0.9500 . ?
C01I C019 1.389(2) . ?
C01I H01 0.9500 . ?
C01J C013 1.383(2) . ?
C01J H1 0.9500 . ?
C01M H2 0.9900 . ?
C01M H 0.9900 . ?
C01P C018 1.505(2) . ?
C01P H3 0.9800 . ?
C01P HA 0.9800 . ?
C01P HB 0.9800 . ?
C01R H4 0.9800 . ?
C01R HC 0.9800 . ?
C01R HD 0.9800 . ?
C01S C01U 1.492(2) . ?
C01S H5 0.9900 . ?
C01S HE 0.9900 . ?
C01U H6 0.9800 . ?
C01U HF 0.9800 . ?
C01U HG 0.9800 . ?
C01W H7 0.9800 . ?
C01W HH 0.9800 . ?
C01W HI 0.9800 . ?
C01Y C01Z 1.494(3) . ?
C01Y H8 0.9900 . ?
C01Y HJ 0.9900 . ?
C01Z H9 0.9800 . ?
C01Z HK 0.9800 . ?
C01Z HL 0.9800 . ?
C011 C018 1.387(2) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 C014 1.397(2) . ?
C013 H013 0.9500 . ?
C014 C019 1.401(2) . ?
C019 H019 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
C01G O004 C01V 116.44(13) . . ?
C00T O005 C01X 116.41(13) . . ?
C00W N00B N009 108.70(12) . . ?
C00K N009 N00B 112.13(12) . . ?
C00K N009 C00F 129.52(13) . . ?
N00B N009 C00F 118.27(12) . . ?
C00H C00F C00L 120.46(14) . . ?
C00H C00F N009 120.37(13) . . ?
C00L C00F N009 119.17(13) . . ?
C017 C00H C00F 119.72(14) . . ?
C017 C00H H00H 120.1 . . ?
C00F C00H H00H 120.1 . . ?
O001 C00K N009 127.21(14) . . ?
O001 C00K C01B 126.40(14) . . ?
N009 C00K C01B 106.36(12) . . ?
C00R C00L C00F 119.97(14) . . ?
C00R C00L H00L 120.0 . . ?
C00F C00L H00L 120.0 . . ?
C01G C00N C015 109.35(12) . . ?
C01G C00N C016 111.32(12) . . ?
C015 C00N C016 110.39(12) . . ?
C01G C00N H00N 108.6 . . ?
C015 C00N H00N 108.6 . . ?
C016 C00N H00N 108.6 . . ?
C010 C00O C00Y 118.85(14) . . ?
C010 C00O C00W 119.23(13) . . ?
C00Y C00O C00W 121.82(14) . . ?
C00X C00P C01L 125.29(14) . . ?
C00X C00P C01B 121.14(13) . . ?
C01L C00P C01B 113.55(12) . . ?
C00L C00R C00V 119.05(14) . . ?
C00L C00R C01Q 120.87(15) . . ?
C00V C00R C01Q 120.08(14) . . ?
O008 C00T O005 123.21(14) . . ?
O008 C00T C00X 125.07(14) . . ?
O005 C00T C00X 111.68(13) . . ?
C017 C00V C00R 121.51(14) . . ?
C017 C00V H00V 119.2 . . ?
C00R C00V H00V 119.2 . . ?
N00B C00W C00O 118.84(13) . . ?
N00B C00W C01B 113.00(13) . . ?
C00O C00W C01B 128.11(13) . . ?
C00P C00X C00T 119.58(13) . . ?
C00P C00X C016 124.83(13) . . ?
C00T C00X C016 115.53(12) . . ?
C01H C00Y C00O 120.02(15) . . ?
C01H C00Y H00Y 120.0 . . ?
C00O C00Y H00Y 120.0 . . ?
C00W C01B C00P 112.73(12) . . ?
C00W C01B C00K 99.76(12) . . ?
C00P C01B C00K 110.20(12) . . ?
C00W C01B C015 112.32(12) . . ?
C00P C01B C015 113.81(12) . . ?
C00K C01B C015 106.94(12) . . ?
C01H C01D C01E 120.01(15) . . ?
C01H C01D H01D 120.0 . . ?
C01E C01D H01D 120.0 . . ?
C010 C01E C01D 120.08(15) . . ?
C010 C01E H01E 120.0 . . ?
C01D C01E H01E 120.0 . . ?
O00A C01G O004 123.41(14) . . ?
O00A C01G C00N 124.03(14) . . ?
O004 C01G C00N 112.56(13) . . ?
C01D C01H C00Y 120.49(15) . . ?
C01D C01H H01H 119.8 . . ?
C00Y C01H H01H 119.8 . . ?
C00P C01L H01A 109.5 . . ?
C00P C01L H01B 109.5 . . ?
H01A C01L H01B 109.5 . . ?
C00P C01L H01C 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
C017 C01O H01F 109.5 . . ?
C017 C01O H01G 109.5 . . ?
H01F C01O H01G 109.5 . . ?
C017 C01O H01I 109.5 . . ?
H01F C01O H01I 109.5 . . ?
H01G C01O H01I 109.5 . . ?
C00R C01Q H01J 109.5 . . ?
C00R C01Q H01K 109.5 . . ?
H01J C01Q H01K 109.5 . . ?
C00R C01Q H01L 109.5 . . ?
H01J C01Q H01L 109.5 . . ?
H01K C01Q H01L 109.5 . . ?
C01V C01T H01M 109.5 . . ?
C01V C01T H01N 109.5 . . ?
H01M C01T H01N 109.5 . . ?
C01V C01T H01O 109.5 . . ?
H01M C01T H01O 109.5 . . ?
H01N C01T H01O 109.5 . . ?
O004 C01V C01T 111.07(14) . . ?
O004 C01V H01P 109.4 . . ?
C01T C01V H01P 109.4 . . ?
O004 C01V H01Q 109.4 . . ?
C01T C01V H01Q 109.4 . . ?
H01P C01V H01Q 108.0 . . ?
O005 C01X C020 110.17(16) . . ?
O005 C01X H01R 109.6 . . ?
C020 C01X H01R 109.6 . . ?
O005 C01X H01S 109.6 . . ?
C020 C01X H01S 109.6 . . ?
H01R C01X H01S 108.1 . . ?
C01E C010 C00O 120.55(14) . . ?
C01E C010 H010 119.7 . . ?
C00O C010 H010 119.7 . . ?
C00N C015 C01B 112.48(12) . . ?
C00N C015 H01T 109.1 . . ?
C01B C015 H01T 109.1 . . ?
C00N C015 H01U 109.1 . . ?
C01B C015 H01U 109.1 . . ?
H01T C015 H01U 107.8 . . ?
C00X C016 C00N 111.42(12) . . ?
C00X C016 H01V 109.3 . . ?
C00N C016 H01V 109.3 . . ?
C00X C016 H01W 109.3 . . ?
C00N C016 H01W 109.3 . . ?
H01V C016 H01W 108.0 . . ?
C00V C017 C00H 119.29(14) . . ?
C00V C017 C01O 120.91(14) . . ?
C00H C017 C01O 119.80(14) . . ?
C01X C020 H02A 109.5 . . ?
C01X C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C01X C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01C O003 C01S 116.07(12) . . ?
C01N O006 C01Y 115.67(14) . . ?
C00Q N00C N00D 108.38(12) . . ?
C00M N00D N00C 112.38(12) . . ?
C00M N00D C00G 129.57(13) . . ?
N00C N00D C00G 118.03(12) . . ?
C00J C00G C012 120.81(14) . . ?
C00J C00G N00D 120.10(14) . . ?
C012 C00G N00D 119.07(13) . . ?
C01C C00I C01A 110.26(12) . . ?
C01C C00I C01M 110.48(12) . . ?
C01A C00I C01M 109.69(12) . . ?
C01C C00I H00I 108.8 . . ?
C01A C00I H00I 108.8 . . ?
C01M C00I H00I 108.8 . . ?
C018 C00J C00G 119.56(15) . . ?
C018 C00J H00J 120.2 . . ?
C00G C00J H00J 120.2 . . ?
O002 C00M N00D 127.72(14) . . ?
O002 C00M C01K 126.08(14) . . ?
N00D C00M C01K 106.19(12) . . ?
N00C C00Q C014 118.92(13) . . ?
N00C C00Q C01K 113.20(13) . . ?
C014 C00Q C01K 127.79(13) . . ?
C00U C00S C01R 125.41(14) . . ?
C00U C00S C01K 120.86(13) . . ?
C01R C00S C01K 113.73(13) . . ?
C00S C00U C01N 119.37(14) . . ?
C00S C00U C01M 124.67(13) . . ?
C01N C00U C01M 115.96(13) . . ?
C012 C00Z C011 119.31(15) . . ?
C012 C00Z C01W 120.91(15) . . ?
C011 C00Z C01W 119.77(14) . . ?
C00I C01A C01K 111.78(12) . . ?
C00I C01A H01X 109.3 . . ?
C01K C01A H01X 109.3 . . ?
C00I C01A H01Y 109.3 . . ?
C01K C01A H01Y 109.3 . . ?
H01X C01A H01Y 107.9 . . ?
O007 C01C O003 123.69(14) . . ?
O007 C01C C00I 124.56(14) . . ?
O003 C01C C00I 111.74(12) . . ?
C01I C01F C01J 120.33(15) . . ?
C01I C01F H01Z 119.8 . . ?
C01J C01F H01Z 119.8 . . ?
C01F C01I C019 120.26(15) . . ?
C01F C01I H01 119.9 . . ?
C019 C01I H01 119.9 . . ?
C013 C01J C01F 119.94(15) . . ?
C013 C01J H1 120.0 . . ?
C01F C01J H1 120.0 . . ?
C00Q C01K C00S 114.99(12) . . ?
C00Q C01K C00M 99.84(12) . . ?
C00S C01K C00M 107.98(12) . . ?
C00Q C01K C01A 112.10(12) . . ?
C00S C01K C01A 113.18(12) . . ?
C00M C01K C01A 107.53(12) . . ?
C00U C01M C00I 112.33(12) . . ?
C00U C01M H2 109.1 . . ?
C00I C01M H2 109.1 . . ?
C00U C01M H 109.1 . . ?
C00I C01M H 109.1 . . ?
H2 C01M H 107.9 . . ?
O00E C01N O006 122.69(15) . . ?
O00E C01N C00U 125.60(16) . . ?
O006 C01N C00U 111.71(14) . . ?
C018 C01P H3 109.5 . . ?
C018 C01P HA 109.5 . . ?
H3 C01P HA 109.5 . . ?
C018 C01P HB 109.5 . . ?
H3 C01P HB 109.5 . . ?
HA C01P HB 109.5 . . ?
C00S C01R H4 109.5 . . ?
C00S C01R HC 109.5 . . ?
H4 C01R HC 109.5 . . ?
C00S C01R HD 109.5 . . ?
H4 C01R HD 109.5 . . ?
HC C01R HD 109.5 . . ?
O003 C01S C01U 107.32(13) . . ?
O003 C01S H5 110.3 . . ?
C01U C01S H5 110.3 . . ?
O003 C01S HE 110.3 . . ?
C01U C01S HE 110.3 . . ?
H5 C01S HE 108.5 . . ?
C01S C01U H6 109.5 . . ?
C01S C01U HF 109.5 . . ?
H6 C01U HF 109.5 . . ?
C01S C01U HG 109.5 . . ?
H6 C01U HG 109.5 . . ?
HF C01U HG 109.5 . . ?
C00Z C01W H7 109.5 . . ?
C00Z C01W HH 109.5 . . ?
H7 C01W HH 109.5 . . ?
C00Z C01W HI 109.5 . . ?
H7 C01W HI 109.5 . . ?
HH C01W HI 109.5 . . ?
O006 C01Y C01Z 106.69(16) . . ?
O006 C01Y H8 110.4 . . ?
C01Z C01Y H8 110.4 . . ?
O006 C01Y HJ 110.4 . . ?
C01Z C01Y HJ 110.4 . . ?
H8 C01Y HJ 108.6 . . ?
C01Y C01Z H9 109.5 . . ?
C01Y C01Z HK 109.5 . . ?
H9 C01Z HK 109.5 . . ?
C01Y C01Z HL 109.5 . . ?
H9 C01Z HL 109.5 . . ?
HK C01Z HL 109.5 . . ?
C018 C011 C00Z 121.61(14) . . ?
C018 C011 H011 119.2 . . ?
C00Z C011 H011 119.2 . . ?
C00Z C012 C00G 119.54(14) . . ?
C00Z C012 H012 120.2 . . ?
C00G C012 H012 120.2 . . ?
C01J C013 C014 120.44(15) . . ?
C01J C013 H013 119.8 . . ?
C014 C013 H013 119.8 . . ?
C013 C014 C019 119.20(14) . . ?
C013 C014 C00Q 119.44(13) . . ?
C019 C014 C00Q 121.27(14) . . ?
C011 C018 C00J 119.16(15) . . ?
C011 C018 C01P 120.17(14) . . ?
C00J C018 C01P 120.67(15) . . ?
C01I C019 C014 119.82(15) . . ?
C01I C019 H019 120.1 . . ?
C014 C019 H019 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00W N00B N009 C00K -0.16(16) . . . . ?
C00W N00B N009 C00F -177.27(12) . . . . ?
C00K N009 C00F C00H 1.2(2) . . . . ?
N00B N009 C00F C00H 177.72(13) . . . . ?
C00K N009 C00F C00L -178.22(14) . . . . ?
N00B N009 C00F C00L -1.7(2) . . . . ?
C00L C00F C00H C017 0.2(2) . . . . ?
N009 C00F C00H C017 -179.16(13) . . . . ?
N00B N009 C00K O001 179.76(15) . . . . ?
C00F N009 C00K O001 -3.5(3) . . . . ?
N00B N009 C00K C01B 1.59(16) . . . . ?
C00F N009 C00K C01B 178.28(13) . . . . ?
C00H C00F C00L C00R -0.9(2) . . . . ?
N009 C00F C00L C00R 178.56(13) . . . . ?
C00F C00L C00R C00V 0.7(2) . . . . ?
C00F C00L C00R C01Q 179.73(15) . . . . ?
C01X O005 C00T O008 2.4(2) . . . . ?
C01X O005 C00T C00X -175.21(14) . . . . ?
C00L C00R C00V C017 0.0(2) . . . . ?
C01Q C00R C00V C017 -178.99(15) . . . . ?
N009 N00B C00W C00O -178.97(12) . . . . ?
N009 N00B C00W C01B -1.41(16) . . . . ?
C010 C00O C00W N00B 35.7(2) . . . . ?
C00Y C00O C00W N00B -140.67(15) . . . . ?
C010 C00O C00W C01B -141.48(15) . . . . ?
C00Y C00O C00W C01B 42.2(2) . . . . ?
C01L C00P C00X C00T 1.7(2) . . . . ?
C01B C00P C00X C00T -176.45(13) . . . . ?
C01L C00P C00X C016 178.87(15) . . . . ?
C01B C00P C00X C016 0.7(2) . . . . ?
O008 C00T C00X C00P 32.7(2) . . . . ?
O005 C00T C00X C00P -149.67(15) . . . . ?
O008 C00T C00X C016 -144.66(16) . . . . ?
O005 C00T C00X C016 32.92(19) . . . . ?
C010 C00O C00Y C01H -0.6(2) . . . . ?
C00W C00O C00Y C01H 175.75(14) . . . . ?
N00B C00W C01B C00P 119.08(14) . . . . ?
C00O C00W C01B C00P -63.64(19) . . . . ?
N00B C00W C01B C00K 2.21(16) . . . . ?
C00O C00W C01B C00K 179.49(14) . . . . ?
N00B C00W C01B C015 -110.75(14) . . . . ?
C00O C00W C01B C015 66.53(19) . . . . ?
C00X C00P C01B C00W 119.77(15) . . . . ?
C01L C00P C01B C00W -58.60(17) . . . . ?
C00X C00P C01B C00K -129.75(15) . . . . ?
C01L C00P C01B C00K 51.88(17) . . . . ?
C00X C00P C01B C015 -9.6(2) . . . . ?
C01L C00P C01B C015 171.99(13) . . . . ?
O001 C00K C01B C00W 179.67(15) . . . . ?
N009 C00K C01B C00W -2.13(14) . . . . ?
O001 C00K C01B C00P 60.9(2) . . . . ?
N009 C00K C01B C00P -120.89(13) . . . . ?
O001 C00K C01B C015 -63.26(19) . . . . ?
N009 C00K C01B C015 114.94(13) . . . . ?
C01H C01D C01E C010 0.1(2) . . . . ?
C01V O004 C01G O00A 0.2(2) . . . . ?
C01V O004 C01G C00N -179.55(13) . . . . ?
C015 C00N C01G O00A -3.0(2) . . . . ?
C016 C00N C01G O00A -125.25(17) . . . . ?
C015 C00N C01G O004 176.71(13) . . . . ?
C016 C00N C01G O004 54.48(17) . . . . ?
C01E C01D C01H C00Y 0.0(2) . . . . ?
C00O C00Y C01H C01D 0.2(2) . . . . ?
C01G O004 C01V C01T -88.22(19) . . . . ?
C00T O005 C01X C020 91.9(2) . . . . ?
C01D C01E C010 C00O -0.4(2) . . . . ?
C00Y C00O C010 C01E 0.7(2) . . . . ?
C00W C00O C010 C01E -175.75(14) . . . . ?
C01G C00N C015 C01B 178.54(12) . . . . ?
C016 C00N C015 C01B -58.66(17) . . . . ?
C00W C01B C015 C00N -90.89(15) . . . . ?
C00P C01B C015 C00N 38.73(17) . . . . ?
C00K C01B C015 C00N 160.66(12) . . . . ?
C00P C00X C016 C00N -20.4(2) . . . . ?
C00T C00X C016 C00N 156.88(13) . . . . ?
C01G C00N C016 C00X 169.77(13) . . . . ?
C015 C00N C016 C00X 48.13(17) . . . . ?
C00R C00V C017 C00H -0.6(2) . . . . ?
C00R C00V C017 C01O 178.66(14) . . . . ?
C00F C00H C017 C00V 0.5(2) . . . . ?
C00F C00H C017 C01O -178.82(14) . . . . ?
C00Q N00C N00D C00M -0.93(16) . . . . ?
C00Q N00C N00D C00G 177.29(12) . . . . ?
C00M N00D C00G C00J 4.0(2) . . . . ?
N00C N00D C00G C00J -173.90(13) . . . . ?
C00M N00D C00G C012 -177.45(14) . . . . ?
N00C N00D C00G C012 4.69(19) . . . . ?
C012 C00G C00J C018 0.2(2) . . . . ?
N00D C00G C00J C018 178.74(13) . . . . ?
N00C N00D C00M O002 -178.97(15) . . . . ?
C00G N00D C00M O002 3.1(3) . . . . ?
N00C N00D C00M C01K 0.11(16) . . . . ?
C00G N00D C00M C01K -177.85(13) . . . . ?
N00D N00C C00Q C014 178.31(12) . . . . ?
N00D N00C C00Q C01K 1.38(16) . . . . ?
C01R C00S C00U C01N 7.3(2) . . . . ?
C01K C00S C00U C01N -172.47(14) . . . . ?
C01R C00S C00U C01M -173.46(15) . . . . ?
C01K C00S C00U C01M 6.7(2) . . . . ?
C01C C00I C01A C01K -177.04(12) . . . . ?
C01M C00I C01A C01K 61.07(16) . . . . ?
C01S O003 C01C O007 0.4(2) . . . . ?
C01S O003 C01C C00I 179.99(13) . . . . ?
C01A C00I C01C O007 -9.9(2) . . . . ?
C01M C00I C01C O007 111.54(17) . . . . ?
C01A C00I C01C O003 170.53(12) . . . . ?
C01M C00I C01C O003 -68.06(16) . . . . ?
C01J C01F C01I C019 0.0(2) . . . . ?
C01I C01F C01J C013 0.1(2) . . . . ?
N00C C00Q C01K C00S -116.49(14) . . . . ?
C014 C00Q C01K C00S 66.91(19) . . . . ?
N00C C00Q C01K C00M -1.24(16) . . . . ?
C014 C00Q C01K C00M -177.85(14) . . . . ?
N00C C00Q C01K C01A 112.36(14) . . . . ?
C014 C00Q C01K C01A -64.25(19) . . . . ?
C00U C00S C01K C00Q -122.98(16) . . . . ?
C01R C00S C01K C00Q 57.19(18) . . . . ?
C00U C00S C01K C00M 126.57(15) . . . . ?
C01R C00S C01K C00M -53.26(17) . . . . ?
C00U C00S C01K C01A 7.7(2) . . . . ?
C01R C00S C01K C01A -172.17(13) . . . . ?
O002 C00M C01K C00Q 179.70(15) . . . . ?
N00D C00M C01K C00Q 0.61(14) . . . . ?
O002 C00M C01K C00S -59.82(19) . . . . ?
N00D C00M C01K C00S 121.08(13) . . . . ?
O002 C00M C01K C01A 62.62(19) . . . . ?
N00D C00M C01K C01A -116.48(13) . . . . ?
C00I C01A C01K C00Q 90.51(15) . . . . ?
C00I C01A C01K C00S -41.56(17) . . . . ?
C00I C01A C01K C00M -160.72(12) . . . . ?
C00S C00U C01M C00I 13.1(2) . . . . ?
C01N C00U C01M C00I -167.64(14) . . . . ?
C01C C00I C01M C00U -167.81(13) . . . . ?
C01A C00I C01M C00U -46.06(17) . . . . ?
C01Y O006 C01N O00E 0.4(2) . . . . ?
C01Y O006 C01N C00U -178.43(14) . . . . ?
C00S C00U C01N O00E 32.9(3) . . . . ?
C01M C00U C01N O00E -146.39(18) . . . . ?
C00S C00U C01N O006 -148.30(15) . . . . ?
C01M C00U C01N O006 32.4(2) . . . . ?
C01C O003 C01S C01U 171.50(14) . . . . ?
C01N O006 C01Y C01Z -176.82(16) . . . . ?
C012 C00Z C011 C018 0.6(2) . . . . ?
C01W C00Z C011 C018 -178.57(15) . . . . ?
C011 C00Z C012 C00G -0.5(2) . . . . ?
C01W C00Z C012 C00G 178.66(15) . . . . ?
C00J C00G C012 C00Z 0.1(2) . . . . ?
N00D C00G C012 C00Z -178.44(13) . . . . ?
C01F C01J C013 C014 0.4(2) . . . . ?
C01J C013 C014 C019 -0.9(2) . . . . ?
C01J C013 C014 C00Q 175.92(14) . . . . ?
N00C C00Q C014 C013 -37.1(2) . . . . ?
C01K C00Q C014 C013 139.29(15) . . . . ?
N00C C00Q C014 C019 139.58(15) . . . . ?
C01K C00Q C014 C019 -44.0(2) . . . . ?
C00Z C011 C018 C00J -0.3(2) . . . . ?
C00Z C011 C018 C01P 179.90(14) . . . . ?
C00G C00J C018 C011 -0.1(2) . . . . ?
C00G C00J C018 C01P 179.70(14) . . . . ?
C01F C01I C019 C014 -0.4(2) . . . . ?
C013 C014 C019 C01I 0.9(2) . . . . ?
C00Q C014 C019 C01I -175.86(14) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043



