# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_jidongsheng_0425_auto
_database_code_depnum_ccdc_archive 'CCDC 2170067'
loop_
_audit_author_name
_audit_author_address
jidsh
;lanzhou university
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C27 H23 N O5)'
_chemical_formula_sum            'C108 H92 N4 O20'
_chemical_formula_weight         1765.85
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.86290(10)
_cell_length_b                   18.0002(2)
_cell_length_c                   19.30800(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.5930(10)
_cell_angle_gamma                90
_cell_volume                     4420.29(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30639
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.3100
_cell_measurement_theta_min      2.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40925
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.601
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 119.00   0.50    0.05    --   47.57  37.00  90.00  168
  2  ω     68.00 100.00   0.50    0.05    --   47.57 151.00-126.00   64
  3  ω     59.00 118.00   0.50    0.07    --  107.75 151.00-126.00  118
  4  ω    103.00 128.00   0.50    0.07    --  107.75 121.00  72.00   50
  5  ω    -27.00  22.00   0.50    0.05    --   47.57 -19.00 -30.00   98
  6  ω    -21.00  22.00   0.50    0.05    --   47.57 -19.00  60.00   86
  7  ω    -24.00  23.00   0.50    0.05    --   47.57 -19.00  90.00   94
  8  ω     44.00  69.00   0.50    0.07    --  107.75-125.00  60.00   50
  9  ω     72.00 104.00   0.50    0.07    --  107.75-121.00  -9.00   64
 10  ω     54.00  89.00   0.50    0.05    --   47.57-121.00  -9.00   70
 11  ω     46.00  71.00   0.50    0.05    --   47.57-151.00-170.00   50
 12  ω     82.00 130.00   0.50    0.07    --  107.75-151.00-170.00   96
 13  ω     38.00  63.00   0.50    0.07    --  107.75 -57.00-120.00   50
 14  ω     35.00  60.00   0.50    0.07    --  107.75 -57.00-150.00   50
 15  ω     38.00  63.00   0.50    0.07    --  107.75 -57.00  60.00   50
 16  ω     35.00  60.00   0.50    0.07    --  107.75 -57.00 120.00   50
 17  ω   -162.00 -96.00   0.50    0.07    -- -100.00 -57.00 -90.00  132
 18  ω   -128.00 -94.00   0.50    0.07    -- -100.00-151.00-170.00   68
 19  ω   -116.00 -88.00   0.50    0.05    --  -47.57-151.00-170.00   56
 20  ω   -153.00-128.00   0.50    0.07    -- -100.00-121.00  -9.00   50
 21  ω   -173.00 -84.00   0.50    0.07    -- -100.00-125.00  60.00  178
 22  ω   -171.00 -86.00   0.50    0.07    -- -100.00-125.00 150.00  170
 23  ω    -69.00 -30.00   0.50    0.07    -- -100.00  57.00  90.00   78
 24  ω    -66.00 -27.00   0.50    0.07    -- -100.00  57.00 120.00   78
 25  ω    -69.00 -36.00   0.50    0.07    -- -100.00  57.00 -90.00   66
 26  ω    -60.00 -34.00   0.50    0.07    -- -100.00  57.00-120.00   52
 27  ω    -97.00 -71.00   0.50    0.05    --  -47.57 151.00-126.00   52
 28  ω   -110.00 -27.00   0.50    0.07    -- -100.00 125.00-180.00  166
 29  ω   -107.00 -82.00   0.50    0.07    -- -100.00 151.00-126.00   50
 30  ω   -112.00 -46.00   0.50    0.07    -- -100.00 125.00 -60.00  132
 31  ω   -120.00 -79.00   0.50    0.07    -- -100.00 137.00 -15.70   82
 32  ω    -57.00 -32.00   0.50    0.05    --  -47.57 121.00  72.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0626124000
_diffrn_orient_matrix_UB_12      0.0726384000
_diffrn_orient_matrix_UB_13      -0.0151530000
_diffrn_orient_matrix_UB_21      0.1035000000
_diffrn_orient_matrix_UB_22      0.0444100000
_diffrn_orient_matrix_UB_23      0.0089840000
_diffrn_orient_matrix_UB_31      0.0053211000
_diffrn_orient_matrix_UB_32      -0.0089168000
_diffrn_orient_matrix_UB_33      -0.0787609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                15443
_reflns_number_total             16150
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 6300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.00079(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         16150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.028
_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)+(0.0519P)²+0.9765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0994
_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) groups
2.a Ternary CH refined with riding coordinates:
 C66(H73), C113(H126), C117(H120), C4(H6), C178(H184), C61(H64), C8(H14),
 C173(H176)
2.b Secondary CH2 refined with riding coordinates:
 C129(H138,H139), C7(H11,H12), C65(H69,H70), C121(H127,H128), C13(H20,H21),
 C71(H79,H80), C181(H190,H191), C50(H54,H55), C177(H182,H183), C162(H166,H167),
 C214(H219,H220), C102(H107,H108)
2.c Aromatic/amide H refined with riding coordinates:
 N116(H118), N172(H174), N60(H62), N5(H9), C74(H83), C134(H144), C84(H93),
 C124(H135), C185(H195), C137(H148), C90(H96), C67(H75), C25(H35), C68(H77),
 C194(H203), C82(H91), C17(H26), C179(H186), C76(H85), C202(H208), C34(H41),
 C147(H154), C78(H87), C22(H32), C86(H95), C152(H157), C196(H205), C18(H28),
 C27(H37), C122(H130), C15(H23), C187(H197), C211(H215), C180(H188), C189(H199),
  C158(H163), C99(H103), C221(H224), C198(H207), C123(H132), C29(H39), C38(H44),
  C216(H222), C212(H217), C218(H223), C133(H143), C104(H109), C153(H159),
 C131(H141), C110(H112), C40(H45), C164(H168), C142(H151), C51(H56), C46(H52),
 C100(H105), C1(H47), C48(H53), C160(H165), C106(H111)
;
_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 1.02679(13) 0.45296(10) 0.58112(8) 0.0311(4) Uani 1 1 d . . . . .
O002 O 1.05875(14) 0.45335(10) 0.08291(8) 0.0311(4) Uani 1 1 d . . . . .
O003 O 1.41707(14) 0.56368(10) 0.14329(9) 0.0332(4) Uani 1 1 d . . . . .
O004 O 1.00996(13) 1.02504(10) 0.67420(8) 0.0299(4) Uani 1 1 d . . . . .
O005 O 1.38771(13) 0.93012(10) 0.68900(8) 0.0332(4) Uani 1 1 d . . . . .
O006 O 1.39390(14) 0.55100(10) 0.63732(9) 0.0357(4) Uani 1 1 d . . . . .
O007 O 0.98895(14) 0.52867(10) 0.82360(8) 0.0328(4) Uani 1 1 d . . . . .
O008 O 1.43998(15) 0.44697(11) 0.11651(10) 0.0423(4) Uani 1 1 d . . . . .
O009 O 0.60874(15) 0.46352(12) 0.81066(9) 0.0421(4) Uani 1 1 d . . . . .
O00A O 1.29440(17) 0.79415(12) 0.78358(11) 0.0498(5) Uani 1 1 d . . . . .
O00B O 1.46968(17) 0.76989(13) 0.78001(12) 0.0518(5) Uani 1 1 d . . . . .
O00C O 1.41523(17) 0.43132(12) 0.62413(11) 0.0475(5) Uani 1 1 d . . . . .
N00D N 0.97553(16) 0.47936(12) 0.17618(9) 0.0287(4) Uani 1 1 d . . . . .
H00D H 0.985257 0.490884 0.220978 0.034 Uiso 1 1 calc R U . . .
N00E N 1.06700(17) 0.49960(12) 0.93397(10) 0.0307(4) Uani 1 1 d . . . . .
H00E H 1.054326 0.486618 0.975845 0.037 Uiso 1 1 calc R U . . .
N00F N 0.93798(15) 0.99250(12) 0.56329(9) 0.0273(4) Uani 1 1 d . . . . .
H00F H 0.953159 0.982023 0.521423 0.033 Uiso 1 1 calc R U . . .
O00G O 1.30614(19) 0.78275(13) 0.31470(12) 0.0558(6) Uani 1 1 d . . . . .
O00H O 0.67977(18) 0.20572(12) 0.95864(11) 0.0509(5) Uani 1 1 d . . . . .
N00I N 0.94845(16) 0.48781(12) 0.67465(9) 0.0290(4) Uani 1 1 d . . . . .
H00I H 0.961637 0.496501 0.719968 0.035 Uiso 1 1 calc R U . . .
O00J O 1.48230(19) 0.77043(14) 0.30274(13) 0.0616(6) Uani 1 1 d . . . . .
O00K O 0.50818(18) 0.24846(14) 0.93354(13) 0.0567(6) Uani 1 1 d . . . . .
O00L O 1.47187(19) 0.73487(14) 0.53731(14) 0.0637(7) Uani 1 1 d . . . . .
O00M O 1.39585(19) 1.04289(14) 0.72895(12) 0.0608(6) Uani 1 1 d . . . . .
O00N O 1.2962(2) 0.70836(14) 0.49722(14) 0.0668(7) Uani 1 1 d . . . . .
O00O O 0.6282(3) 0.58456(15) 0.80383(14) 0.0740(8) Uani 1 1 d . . . . .
C00P C 1.06859(19) 0.85784(13) 0.64862(12) 0.0289(5) Uani 1 1 d . . . . .
H00P H 1.026912 0.842018 0.606395 0.035 Uiso 1 1 calc R U . . .
C00Q C 1.35529(19) 0.87819(14) 0.63607(12) 0.0290(5) Uani 1 1 d . . . . .
C00R C 1.3807(2) 0.61705(14) 0.18717(13) 0.0318(5) Uani 1 1 d . . . . .
C00S C 1.0689(2) 0.64790(14) 0.05530(12) 0.0307(5) Uani 1 1 d . . . . .
H00S H 1.117549 0.640605 0.023449 0.037 Uiso 1 1 calc R U . . .
C00T C 1.0411(2) 0.83625(13) 0.70844(12) 0.0302(5) Uani 1 1 d . . . . .
H00T H 1.088686 0.846485 0.749865 0.036 Uiso 1 1 calc R U . . .
C00U C 1.09461(19) 0.62192(13) 0.12013(12) 0.0292(5) Uani 1 1 d . . . . .
H00U H 1.048395 0.632248 0.152967 0.035 Uiso 1 1 calc R U . . .
C00V C 1.24993(19) 0.86408(13) 0.61414(11) 0.0273(5) Uani 1 1 d . . . . .
C00W C 1.03190(19) 0.48049(13) 0.64008(11) 0.0270(5) Uani 1 1 d . . . . .
C00X C 1.01947(19) 1.00083(13) 0.61569(11) 0.0264(5) Uani 1 1 d . . . . .
C00Y C 1.16331(18) 0.90663(13) 0.64349(11) 0.0255(5) Uani 1 1 d . . . . .
H00Y H 1.192307 0.923788 0.691777 0.031 Uiso 1 1 calc R U . . .
C00Z C 1.27443(19) 0.62448(14) 0.19011(12) 0.0299(5) Uani 1 1 d . . . . .
C010 C 0.7387(2) 0.37468(14) 0.86239(12) 0.0323(5) Uani 1 1 d . . . . .
C011 C 1.06107(18) 0.47643(13) 0.14312(11) 0.0268(5) Uani 1 1 d . . . . .
C012 C 1.25360(19) 0.62412(14) 0.67490(13) 0.0318(5) Uani 1 1 d . . . . .
C013 C 1.3601(2) 0.61075(14) 0.67528(13) 0.0333(5) Uani 1 1 d . . . . .
C014 C 0.82952(18) 0.99926(14) 0.57012(11) 0.0276(5) Uani 1 1 d . . . . .
C015 C 1.35788(19) 0.46394(15) 0.21752(12) 0.0325(5) Uani 1 1 d . . . . .
H01E H 1.361384 0.504141 0.252786 0.039 Uiso 1 1 calc R U . . .
H01F H 1.396233 0.420362 0.239782 0.039 Uiso 1 1 calc R U . . .
C016 C 0.84185(19) 0.48266(15) 0.64401(11) 0.0307(5) Uani 1 1 d . . . . .
C017 C 0.6349(2) 0.39818(15) 0.84887(13) 0.0360(6) Uani 1 1 d . . . . .
C018 C 1.1725(2) 0.51689(15) 0.92680(11) 0.0316(5) Uani 1 1 d . . . . .
C019 C 0.87145(19) 0.46513(15) 0.14352(11) 0.0312(5) Uani 1 1 d . . . . .
C01A C 0.9036(2) 0.36748(15) 0.80816(14) 0.0380(6) Uani 1 1 d . . . . .
H01W H 0.879203 0.348456 0.762745 0.046 Uiso 1 1 calc R U . . .
C01B C 1.19255(18) 0.57702(13) 0.14507(11) 0.0268(5) Uani 1 1 d . . . . .
H01H H 1.223040 0.560346 0.102972 0.032 Uiso 1 1 calc R U . . .
C01C C 1.16211(18) 0.50649(14) 0.18457(11) 0.0272(5) Uani 1 1 d . . . . .
H01J H 1.147958 0.521565 0.232133 0.033 Uiso 1 1 calc R U . . .
C01D C 1.2430(2) 0.68003(15) 0.23406(13) 0.0346(5) Uani 1 1 d . . . . .
H01K H 1.171115 0.686067 0.239099 0.041 Uiso 1 1 calc R U . . .
C01E C 1.4376(2) 0.83829(15) 0.61371(14) 0.0368(6) Uani 1 1 d . . . . .
H01N H 1.509247 0.849486 0.629877 0.044 Uiso 1 1 calc R U . . .
C01F C 0.7598(2) 0.95112(16) 0.53126(12) 0.0347(5) Uani 1 1 d . . . . .
H01O H 0.784600 0.916838 0.500082 0.042 Uiso 1 1 calc R U . . .
C01G C 1.2255(2) 0.68594(15) 0.71259(14) 0.0374(6) Uani 1 1 d . . . . .
H01G H 1.153731 0.696823 0.714574 0.045 Uiso 1 1 calc R U . . .
C01H C 1.40842(18) 0.48940(14) 0.15641(12) 0.0307(5) Uani 1 1 d . . . . .
C01I C 1.13486(19) 0.51108(14) 0.67867(11) 0.0287(5) Uani 1 1 d . . . . .
H01I H 1.121806 0.531781 0.724659 0.034 Uiso 1 1 calc R U . . .
C01J C 0.8290(2) 0.41873(14) 0.83944(12) 0.0311(5) Uani 1 1 d . . . . .
H01Y H 0.797006 0.452321 0.800793 0.037 Uiso 1 1 calc R U . . .
C01K C 0.79323(19) 1.05114(15) 0.61408(12) 0.0317(5) Uani 1 1 d . . . . .
H01Q H 0.840385 1.085267 0.639831 0.038 Uiso 1 1 calc R U . . .
C01L C 1.12642(18) 0.97689(14) 0.59829(11) 0.0272(5) Uani 1 1 d . . . . .
H01R H 1.118866 0.963363 0.547554 0.033 Uiso 1 1 calc R U . . .
C01M C 1.2116(2) 0.44555(15) 0.69255(14) 0.0369(6) Uani 1 1 d . . . . .
H01A H 1.209158 0.417187 0.648402 0.044 Uiso 1 1 calc R U . . .
H01B H 1.185619 0.412284 0.727023 0.044 Uiso 1 1 calc R U . . .
C01N C 1.1988(2) 1.04463(15) 0.61160(14) 0.0349(5) Uani 1 1 d . . . . .
H01T H 1.191171 1.065261 0.658103 0.042 Uiso 1 1 calc R U . . .
H01U H 1.173588 1.082938 0.576254 0.042 Uiso 1 1 calc R U . . .
C01O C 0.7600(2) 0.30817(15) 0.89970(13) 0.0358(5) Uani 1 1 d . . . . .
H01Z H 0.829635 0.289402 0.909816 0.043 Uiso 1 1 calc R U . . .
C01P C 1.16987(19) 0.57559(14) 0.63351(12) 0.0294(5) Uani 1 1 d . . . . .
H01P H 1.198283 0.554083 0.592408 0.035 Uiso 1 1 calc R U . . .
C01Q C 1.2238(2) 0.80632(15) 0.56539(13) 0.0353(5) Uani 1 1 d . . . . .
H01V H 1.152465 0.795186 0.548027 0.042 Uiso 1 1 calc R U . . .
C01R C 1.2427(2) 0.44305(14) 0.19265(14) 0.0335(5) Uani 1 1 d . . . . .
H01L H 1.238818 0.417689 0.146841 0.040 Uiso 1 1 calc R U . . .
H01M H 1.221127 0.406569 0.226166 0.040 Uiso 1 1 calc R U . . .
C01S C 0.8058(2) 0.43287(16) 0.59086(13) 0.0363(6) Uani 1 1 d . . . . .
H01S H 0.852133 0.397508 0.575453 0.044 Uiso 1 1 calc R U . . .
C01T C 0.9841(2) 0.50145(13) 0.88155(11) 0.0283(5) Uani 1 1 d . . . . .
C01U C 1.1990(2) 0.57205(18) 0.88290(13) 0.0416(6) Uani 1 1 d . . . . .
H01 H 1.146026 0.601949 0.857011 0.050 Uiso 1 1 calc R U . . .
C01V C 0.9704(2) 0.68707(14) 0.02951(12) 0.0342(5) Uani 1 1 d . . . . .
C01W C 1.38310(19) 0.47962(15) 0.65840(13) 0.0333(5) Uani 1 1 d . . . . .
C01X C 0.6537(2) 0.95273(18) 0.53768(14) 0.0423(6) Uani 1 1 d . . . . .
H01X H 0.606160 0.919292 0.511329 0.051 Uiso 1 1 calc R U . . .
C01Y C 1.3272(2) 0.46398(16) 0.71960(12) 0.0358(5) Uani 1 1 d . . . . .
H01C H 1.331286 0.507931 0.750711 0.043 Uiso 1 1 calc R U . . .
H01D H 1.360970 0.421585 0.746873 0.043 Uiso 1 1 calc R U . . .
C01Z C 1.3695(2) 1.00374(16) 0.67895(14) 0.0362(6) Uani 1 1 d . . . . .
C020 C 0.5507(2) 0.36045(17) 0.87041(14) 0.0413(6) Uani 1 1 d . . . . .
H020 H 0.480605 0.378289 0.860153 0.050 Uiso 1 1 calc R U . . .
C021 C 1.4401(2) 0.65629(17) 0.70945(15) 0.0408(6) Uani 1 1 d . . . . .
H021 H 1.512303 0.646221 0.708372 0.049 Uiso 1 1 calc R U . . .
C022 C 1.4580(2) 0.66398(15) 0.22221(15) 0.0388(6) Uani 1 1 d . . . . .
H022 H 1.530256 0.658640 0.217895 0.047 Uiso 1 1 calc R U . . .
C023 C 0.6867(2) 1.05232(17) 0.61978(13) 0.0391(6) Uani 1 1 d . . . . .
H023 H 0.661170 1.087510 0.649804 0.047 Uiso 1 1 calc R U . . .
C024 C 0.9426(2) 0.79753(14) 0.71665(13) 0.0347(5) Uani 1 1 d . . . . .
C025 C 0.5749(2) 0.29635(17) 0.90713(15) 0.0413(6) Uani 1 1 d . . . . .
C026 C 1.4083(2) 0.71544(16) 0.74407(15) 0.0399(6) Uani 1 1 d . . . . .
C027 C 0.8820(2) 0.46980(14) 0.89947(12) 0.0315(5) Uani 1 1 d . . . . .
H027 H 0.897923 0.439684 0.943300 0.038 Uiso 1 1 calc R U . . .
C028 C 1.3164(2) 1.03166(15) 0.60961(14) 0.0361(6) Uani 1 1 d . . . . .
H02F H 1.324965 0.994955 0.572698 0.043 Uiso 1 1 calc R U . . .
H02I H 1.349611 1.078772 0.598030 0.043 Uiso 1 1 calc R U . . .
C029 C 1.0497(2) 0.64560(16) 0.54288(15) 0.0422(6) Uani 1 1 d . . . . .
H029 H 1.098600 0.636644 0.511540 0.051 Uiso 1 1 calc R U . . .
C02A C 1.3035(2) 0.72996(15) 0.74626(15) 0.0377(6) Uani 1 1 d . . . . .
C02B C 0.6177(2) 1.00299(18) 0.58238(14) 0.0423(6) Uani 1 1 d . . . . .
H02L H 0.545387 1.003715 0.587479 0.051 Uiso 1 1 calc R U . . .
C02C C 1.4234(2) 0.71788(16) 0.26296(16) 0.0429(6) Uani 1 1 d . . . . .
C02D C 0.8765(2) 0.67028(17) 0.05313(14) 0.0415(6) Uani 1 1 d . . . . .
H02D H 0.875393 0.633324 0.088145 0.050 Uiso 1 1 calc R U . . .
C02E C 0.9985(2) 0.34647(16) 0.83699(14) 0.0391(6) Uani 1 1 d . . . . .
H02M H 1.021704 0.363400 0.883318 0.047 Uiso 1 1 calc R U . . .
C02F C 0.6994(2) 0.53181(17) 0.91332(15) 0.0412(6) Uani 1 1 d . . . . .
H02N H 0.683800 0.485679 0.937734 0.049 Uiso 1 1 calc R U . . .
H02O H 0.673775 0.574380 0.938500 0.049 Uiso 1 1 calc R U . . .
C02G C 0.7720(2) 0.5312(2) 0.66806(15) 0.0454(7) Uani 1 1 d . . . . .
H02G H 0.795534 0.563591 0.706017 0.054 Uiso 1 1 calc R U . . .
C02H C 0.7008(2) 0.4356(2) 0.56054(14) 0.0456(7) Uani 1 1 d . . . . .
H02H H 0.675941 0.402202 0.523635 0.055 Uiso 1 1 calc R U . . .
C02I C 1.0727(2) 0.29936(15) 0.80495(14) 0.0387(6) Uani 1 1 d . . . . .
C02J C 0.8489(2) 0.4075(2) 0.09609(14) 0.0505(8) Uani 1 1 d . . . . .
H02J H 0.903396 0.375747 0.085434 0.061 Uiso 1 1 calc R U . . .
C02K C 1.0728(2) 0.62205(15) 0.60720(15) 0.0413(6) Uani 1 1 d . . . . .
H02K H 1.026601 0.634522 0.639488 0.050 Uiso 1 1 calc R U . . .
C02L C 0.6772(2) 0.27096(16) 0.92116(14) 0.0391(6) Uani 1 1 d . . . . .
C02M C 1.4083(2) 0.78232(16) 0.56724(15) 0.0404(6) Uani 1 1 d . . . . .
C02N C 1.3191(2) 0.72515(15) 0.26938(14) 0.0387(6) Uani 1 1 d . . . . .
C02O C 0.6431(2) 0.53019(17) 0.83967(16) 0.0451(7) Uani 1 1 d . . . . .
C02P C 1.3039(2) 0.76666(16) 0.54366(14) 0.0405(6) Uani 1 1 d . . . . .
C02Q C 1.3042(3) 0.5832(2) 0.87708(15) 0.0534(8) Uani 1 1 d . . . . .
H02Q H 1.322721 0.620743 0.846541 0.064 Uiso 1 1 calc R U . . .
C02R C 1.3994(2) 0.81156(18) 0.81513(15) 0.0449(7) Uani 1 1 d . . . . .
H02A H 1.412801 0.865384 0.810758 0.054 Uiso 1 1 calc R U . . .
H02B H 1.409490 0.798544 0.865503 0.054 Uiso 1 1 calc R U . . .
C02S C 1.1782(3) 0.30421(17) 0.83035(15) 0.0454(7) Uani 1 1 d . . . . .
H02S H 1.201595 0.337847 0.867322 0.054 Uiso 1 1 calc R U . . .
C02T C 1.2512(2) 0.47504(18) 0.96581(13) 0.0437(7) Uani 1 1 d . . . . .
H02T H 1.233445 0.437973 0.997054 0.052 Uiso 1 1 calc R U . . .
C02U C 1.3556(3) 0.4874(2) 0.95910(16) 0.0570(9) Uani 1 1 d . . . . .
H02U H 1.409170 0.458431 0.985554 0.068 Uiso 1 1 calc R U . . .
C02V C 0.8190(2) 0.53879(17) 0.91485(18) 0.0490(7) Uani 1 1 d . . . . .
H02P H 0.831174 0.577644 0.880663 0.059 Uiso 1 1 calc R U . . .
H02R H 0.849413 0.557315 0.961812 0.059 Uiso 1 1 calc R U . . .
C02W C 0.7841(3) 0.7067(2) 0.02634(17) 0.0536(8) Uani 1 1 d . . . . .
H02W H 0.720206 0.694028 0.042610 0.064 Uiso 1 1 calc R U . . .
C02X C 1.4075(3) 0.81717(18) 0.32951(17) 0.0517(8) Uani 1 1 d . . . . .
H02C H 1.405821 0.866690 0.307057 0.062 Uiso 1 1 calc R U . . .
H02E H 1.427381 0.823715 0.380686 0.062 Uiso 1 1 calc R U . . .
C02Y C 0.8512(2) 0.80736(18) 0.66965(16) 0.0456(7) Uani 1 1 d . . . . .
H02Y H 0.852423 0.837760 0.629560 0.055 Uiso 1 1 calc R U . . .
C02Z C 1.2180(3) 0.21058(19) 0.75100(17) 0.0515(8) Uani 1 1 d . . . . .
H02Z H 1.267969 0.180033 0.733040 0.062 Uiso 1 1 calc R U . . .
C030 C 1.3821(2) 0.5409(2) 0.91478(15) 0.0584(9) Uani 1 1 d . . . . .
H030 H 1.453632 0.548944 0.909989 0.070 Uiso 1 1 calc R U . . .
C031 C 0.7921(2) 0.51000(18) 0.16031(16) 0.0449(7) Uani 1 1 d . . . . .
H031 H 0.807074 0.548415 0.194063 0.054 Uiso 1 1 calc R U . . .
C032 C 0.9501(3) 0.68601(17) 0.51573(17) 0.0517(8) Uani 1 1 d . . . . .
C033 C 0.5749(3) 0.19498(19) 0.97347(17) 0.0521(8) Uani 1 1 d . . . . .
H03R H 0.572904 0.201943 1.024113 0.063 Uiso 1 1 calc R U . . .
H03S H 0.550628 0.143994 0.960351 0.063 Uiso 1 1 calc R U . . .
C034 C 0.6680(2) 0.5327(3) 0.63708(17) 0.0610(10) Uani 1 1 d . . . . .
H034 H 0.620750 0.566803 0.653406 0.073 Uiso 1 1 calc R U . . .
C035 C 0.6324(2) 0.4854(2) 0.58281(15) 0.0555(9) Uani 1 1 d . . . . .
H035 H 0.561134 0.487241 0.561017 0.067 Uiso 1 1 calc R U . . .
C036 C 1.2508(3) 0.26086(18) 0.80284(16) 0.0485(7) Uani 1 1 d . . . . .
H036 H 1.323567 0.265970 0.819967 0.058 Uiso 1 1 calc R U . . .
C037 C 1.0406(3) 0.24911(18) 0.75081(18) 0.0486(7) Uani 1 1 d . . . . .
H037 H 0.968334 0.245708 0.731575 0.058 Uiso 1 1 calc R U . . .
C038 C 1.4018(3) 0.6828(2) 0.49779(19) 0.0589(9) Uani 1 1 d . . . . .
H03B H 1.417616 0.679239 0.449276 0.071 Uiso 1 1 calc R U . . .
H03E H 1.410579 0.632951 0.519524 0.071 Uiso 1 1 calc R U . . .
C039 C 1.1135(3) 0.2042(2) 0.72497(19) 0.0547(8) Uani 1 1 d . . . . .
H039 H 1.090912 0.168972 0.689223 0.066 Uiso 1 1 calc R U . . .
C03A C 0.6892(3) 0.4983(3) 0.12702(19) 0.0634(10) Uani 1 1 d . . . . .
H03A H 0.634111 0.529303 0.137816 0.076 Uiso 1 1 calc R U . . .
C03B C 0.7575(3) 0.7734(2) 0.6802(2) 0.0598(9) Uani 1 1 d . . . . .
H03K H 0.695576 0.781115 0.647555 0.072 Uiso 1 1 calc R U . . .
C03C C 0.9692(3) 0.74222(19) -0.02124(18) 0.0556(8) Uani 1 1 d . . . . .
H03C H 1.032047 0.754318 -0.039030 0.067 Uiso 1 1 calc R U . . .
C03D C 0.7466(3) 0.3966(3) 0.06452(16) 0.0767(14) Uani 1 1 d . . . . .
H03D H 0.730901 0.356851 0.032313 0.092 Uiso 1 1 calc R U . . .
C03E C 0.7542(3) 0.7291(2) 0.7372(2) 0.0708(12) Uani 1 1 d . . . . .
H03O H 0.690422 0.705883 0.744582 0.085 Uiso 1 1 calc R U . . .
C03F C 0.8550(3) 0.6736(2) 0.53905(18) 0.0629(10) Uani 1 1 d . . . . .
H03F H 0.851631 0.639694 0.576369 0.075 Uiso 1 1 calc R U . . .
C03G C 0.7846(3) 0.7612(2) -0.0238(2) 0.0673(11) Uani 1 1 d . . . . .
H03G H 0.721122 0.785643 -0.042599 0.081 Uiso 1 1 calc R U . . .
C03H C 0.6673(3) 0.4421(3) 0.07875(16) 0.0795(15) Uani 1 1 d . . . . .
H03H H 0.597607 0.434996 0.055463 0.095 Uiso 1 1 calc R U . . .
C03I C 0.7700(4) 0.7601(2) 0.4539(2) 0.0762(14) Uani 1 1 d . . . . .
H03I H 0.709182 0.785457 0.431852 0.091 Uiso 1 1 calc R U . . .
C03J C 0.7627(3) 0.7106(3) 0.5081(2) 0.0731(12) Uani 1 1 d . . . . .
H03J H 0.697412 0.701926 0.524041 0.088 Uiso 1 1 calc R U . . .
C03K C 0.9374(3) 0.7529(2) 0.77421(19) 0.0645(10) Uani 1 1 d . . . . .
H03P H 0.998493 0.745685 0.807825 0.077 Uiso 1 1 calc R U . . .
C03L C 0.9529(3) 0.7352(2) 0.4621(2) 0.0686(11) Uani 1 1 d . . . . .
H03L H 1.017281 0.744080 0.445017 0.082 Uiso 1 1 calc R U . . .
C03M C 0.8639(4) 0.7718(2) 0.4327(2) 0.0779(13) Uani 1 1 d . . . . .
H03M H 0.868387 0.806637 0.396323 0.093 Uiso 1 1 calc R U . . .
C03N C 0.8764(4) 0.7797(2) -0.0460(2) 0.0756(13) Uani 1 1 d . . . . .
H03N H 0.877429 0.818758 -0.079027 0.091 Uiso 1 1 calc R U . . .
C03O C 0.8442(4) 0.7187(3) 0.7834(3) 0.0876(15) Uani 1 1 d . . . . .
H03Q H 0.842721 0.687289 0.822747 0.105 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 C00W 1.234(3) . ?
O002 C011 1.231(3) . ?
O003 C00R 1.406(3) . ?
O003 C01H 1.369(3) . ?
O004 C00X 1.234(3) . ?
O005 C00Q 1.402(3) . ?
O005 C01Z 1.355(3) . ?
O006 C013 1.407(3) . ?
O006 C01W 1.361(3) . ?
O007 C01T 1.232(3) . ?
O008 C01H 1.198(3) . ?
O009 C017 1.402(3) . ?
O009 C02O 1.369(4) . ?
O00A C02A 1.376(3) . ?
O00A C02R 1.430(4) . ?
O00B C026 1.379(3) . ?
O00B C02R 1.423(4) . ?
O00C C01W 1.203(3) . ?
N00D H00D 0.8800 . ?
N00D C011 1.353(3) . ?
N00D C019 1.415(3) . ?
N00E H00E 0.8800 . ?
N00E C018 1.419(3) . ?
N00E C01T 1.357(3) . ?
N00F H00F 0.8800 . ?
N00F C00X 1.352(3) . ?
N00F C014 1.426(3) . ?
O00G C02N 1.383(3) . ?
O00G C02X 1.433(4) . ?
O00H C02L 1.377(3) . ?
O00H C033 1.433(4) . ?
N00I H00I 0.8800 . ?
N00I C00W 1.352(3) . ?
N00I C016 1.413(3) . ?
O00J C02C 1.373(3) . ?
O00J C02X 1.432(4) . ?
O00K C025 1.367(4) . ?
O00K C033 1.435(4) . ?
O00L C02M 1.369(3) . ?
O00L C038 1.438(4) . ?
O00M C01Z 1.202(3) . ?
O00N C02P 1.374(3) . ?
O00N C038 1.432(4) . ?
O00O C02O 1.197(4) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.316(3) . ?
C00P C00Y 1.517(3) . ?
C00Q C00V 1.382(3) . ?
C00Q C01E 1.399(4) . ?
C00R C00Z 1.384(3) . ?
C00R C022 1.400(4) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.331(3) . ?
C00S C01V 1.470(4) . ?
C00T H00T 0.9500 . ?
C00T C024 1.475(4) . ?
C00U H00U 0.9500 . ?
C00U C01B 1.513(3) . ?
C00V C00Y 1.529(3) . ?
C00V C01Q 1.409(3) . ?
C00W C01I 1.522(3) . ?
C00X C01L 1.526(3) . ?
C00Y H00Y 1.0000 . ?
C00Y C01L 1.569(3) . ?
C00Z C01B 1.524(3) . ?
C00Z C01D 1.409(4) . ?
C010 C017 1.387(4) . ?
C010 C01J 1.526(4) . ?
C010 C01O 1.403(4) . ?
C011 C01C 1.520(3) . ?
C012 C013 1.390(4) . ?
C012 C01G 1.406(4) . ?
C012 C01P 1.518(3) . ?
C013 C021 1.401(4) . ?
C014 C01F 1.385(4) . ?
C014 C01K 1.389(3) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 C01H 1.501(3) . ?
C015 C01R 1.535(3) . ?
C016 C01S 1.389(3) . ?
C016 C02G 1.383(4) . ?
C017 C020 1.394(4) . ?
C018 C01U 1.381(4) . ?
C018 C02T 1.390(4) . ?
C019 C02J 1.386(4) . ?
C019 C031 1.378(4) . ?
C01A H01W 0.9500 . ?
C01A C01J 1.520(4) . ?
C01A C02E 1.319(4) . ?
C01B H01H 1.0000 . ?
C01B C01C 1.561(3) . ?
C01C H01J 1.0000 . ?
C01C C01R 1.534(3) . ?
C01D H01K 0.9500 . ?
C01D C02N 1.372(4) . ?
C01E H01N 0.9500 . ?
C01E C02M 1.364(4) . ?
C01F H01O 0.9500 . ?
C01F C01X 1.388(4) . ?
C01G H01G 0.9500 . ?
C01G C02A 1.364(4) . ?
C01I H01I 1.0000 . ?
C01I C01M 1.536(4) . ?
C01I C01P 1.558(3) . ?
C01J H01Y 1.0000 . ?
C01J C027 1.555(3) . ?
C01K H01Q 0.9500 . ?
C01K C023 1.391(4) . ?
C01L H01R 1.0000 . ?
C01L C01N 1.532(4) . ?
C01M H01A 0.9900 . ?
C01M H01B 0.9900 . ?
C01M C01Y 1.536(4) . ?
C01N H01T 0.9900 . ?
C01N H01U 0.9900 . ?
C01N C028 1.537(3) . ?
C01O H01Z 0.9500 . ?
C01O C02L 1.374(4) . ?
C01P H01P 1.0000 . ?
C01P C02K 1.526(4) . ?
C01Q H01V 0.9500 . ?
C01Q C02P 1.369(4) . ?
C01R H01L 0.9900 . ?
C01R H01M 0.9900 . ?
C01S H01S 0.9500 . ?
C01S C02H 1.390(4) . ?
C01T C027 1.518(3) . ?
C01U H01 0.9500 . ?
C01U C02Q 1.389(4) . ?
C01V C02D 1.387(4) . ?
C01V C03C 1.393(4) . ?
C01W C01Y 1.499(4) . ?
C01X H01X 0.9500 . ?
C01X C02B 1.378(4) . ?
C01Y H01C 0.9900 . ?
C01Y H01D 0.9900 . ?
C01Z C028 1.496(4) . ?
C020 H020 0.9500 . ?
C020 C025 1.366(4) . ?
C021 H021 0.9500 . ?
C021 C026 1.352(4) . ?
C022 H022 0.9500 . ?
C022 C02C 1.365(4) . ?
C023 H023 0.9500 . ?
C023 C02B 1.381(4) . ?
C024 C02Y 1.385(4) . ?
C024 C03K 1.381(4) . ?
C025 C02L 1.381(4) . ?
C026 C02A 1.380(4) . ?
C027 H027 1.0000 . ?
C027 C02V 1.536(4) . ?
C028 H02F 0.9900 . ?
C028 H02I 0.9900 . ?
C029 H029 0.9500 . ?
C029 C02K 1.304(4) . ?
C029 C032 1.498(4) . ?
C02B H02L 0.9500 . ?
C02C C02N 1.372(4) . ?
C02D H02D 0.9500 . ?
C02D C02W 1.388(4) . ?
C02E H02M 0.9500 . ?
C02E C02I 1.479(4) . ?
C02F H02N 0.9900 . ?
C02F H02O 0.9900 . ?
C02F C02O 1.497(4) . ?
C02F C02V 1.540(4) . ?
C02G H02G 0.9500 . ?
C02G C034 1.381(4) . ?
C02H H02H 0.9500 . ?
C02H C035 1.370(5) . ?
C02I C02S 1.376(4) . ?
C02I C037 1.397(4) . ?
C02J H02J 0.9500 . ?
C02J C03D 1.379(4) . ?
C02K H02K 0.9500 . ?
C02M C02P 1.382(4) . ?
C02Q H02Q 0.9500 . ?
C02Q C030 1.376(5) . ?
C02R H02A 0.9900 . ?
C02R H02B 0.9900 . ?
C02S H02S 0.9500 . ?
C02S C036 1.382(4) . ?
C02T H02T 0.9500 . ?
C02T C02U 1.387(4) . ?
C02U H02U 0.9500 . ?
C02U C030 1.365(5) . ?
C02V H02P 0.9900 . ?
C02V H02R 0.9900 . ?
C02W H02W 0.9500 . ?
C02W C03G 1.379(6) . ?
C02X H02C 0.9900 . ?
C02X H02E 0.9900 . ?
C02Y H02Y 0.9500 . ?
C02Y C03B 1.393(4) . ?
C02Z H02Z 0.9500 . ?
C02Z C036 1.368(5) . ?
C02Z C039 1.367(5) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C03A 1.398(5) . ?
C032 C03F 1.384(5) . ?
C032 C03L 1.367(5) . ?
C033 H03R 0.9900 . ?
C033 H03S 0.9900 . ?
C034 H034 0.9500 . ?
C034 C035 1.375(5) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C039 1.387(4) . ?
C038 H03B 0.9900 . ?
C038 H03E 0.9900 . ?
C039 H039 0.9500 . ?
C03A H03A 0.9500 . ?
C03A C03H 1.375(6) . ?
C03B H03K 0.9500 . ?
C03B C03E 1.365(6) . ?
C03C H03C 0.9500 . ?
C03C C03N 1.392(5) . ?
C03D H03D 0.9500 . ?
C03D C03H 1.367(7) . ?
C03E H03O 0.9500 . ?
C03E C03O 1.364(7) . ?
C03F H03F 0.9500 . ?
C03F C03J 1.413(5) . ?
C03G H03G 0.9500 . ?
C03G C03N 1.358(7) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C03J 1.387(7) . ?
C03I C03M 1.348(7) . ?
C03J H03J 0.9500 . ?
C03K H03P 0.9500 . ?
C03K C03O 1.384(6) . ?
C03L H03L 0.9500 . ?
C03L C03M 1.368(6) . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03O H03Q 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
C01H O003 C00R 120.81(18) . . ?
C01Z O005 C00Q 121.45(19) . . ?
C01W O006 C013 120.85(19) . . ?
C02O O009 C017 118.8(2) . . ?
C02A O00A C02R 105.0(2) . . ?
C026 O00B C02R 104.9(2) . . ?
C011 N00D H00D 117.8 . . ?
C011 N00D C019 124.36(19) . . ?
C019 N00D H00D 117.8 . . ?
C018 N00E H00E 117.3 . . ?
C01T N00E H00E 117.3 . . ?
C01T N00E C018 125.4(2) . . ?
C00X N00F H00F 117.2 . . ?
C00X N00F C014 125.53(18) . . ?
C014 N00F H00F 117.2 . . ?
C02N O00G C02X 105.0(2) . . ?
C02L O00H C033 105.7(2) . . ?
C00W N00I H00I 117.3 . . ?
C00W N00I C016 125.39(19) . . ?
C016 N00I H00I 117.3 . . ?
C02C O00J C02X 105.2(2) . . ?
C025 O00K C033 105.4(2) . . ?
C02M O00L C038 105.3(2) . . ?
C02P O00N C038 105.3(3) . . ?
C00T C00P H00P 118.2 . . ?
C00T C00P C00Y 123.5(2) . . ?
C00Y C00P H00P 118.2 . . ?
C00V C00Q O005 121.2(2) . . ?
C00V C00Q C01E 124.3(2) . . ?
C01E C00Q O005 114.3(2) . . ?
C00Z C00R O003 120.7(2) . . ?
C00Z C00R C022 123.8(2) . . ?
C022 C00R O003 115.3(2) . . ?
C00U C00S H00S 117.7 . . ?
C00U C00S C01V 124.6(2) . . ?
C01V C00S H00S 117.7 . . ?
C00P C00T H00T 117.2 . . ?
C00P C00T C024 125.6(2) . . ?
C024 C00T H00T 117.2 . . ?
C00S C00U H00U 117.8 . . ?
C00S C00U C01B 124.4(2) . . ?
C01B C00U H00U 117.8 . . ?
C00Q C00V C00Y 122.0(2) . . ?
C00Q C00V C01Q 117.7(2) . . ?
C01Q C00V C00Y 120.2(2) . . ?
O001 C00W N00I 123.9(2) . . ?
O001 C00W C01I 121.3(2) . . ?
N00I C00W C01I 114.82(19) . . ?
O004 C00X N00F 123.5(2) . . ?
O004 C00X C01L 121.1(2) . . ?
N00F C00X C01L 115.31(19) . . ?
C00P C00Y C00V 111.78(19) . . ?
C00P C00Y H00Y 108.0 . . ?
C00P C00Y C01L 108.89(19) . . ?
C00V C00Y H00Y 108.0 . . ?
C00V C00Y C01L 111.98(17) . . ?
C01L C00Y H00Y 108.0 . . ?
C00R C00Z C01B 121.7(2) . . ?
C00R C00Z C01D 117.9(2) . . ?
C01D C00Z C01B 120.4(2) . . ?
C017 C010 C01J 122.7(2) . . ?
C017 C010 C01O 117.7(2) . . ?
C01O C010 C01J 119.6(2) . . ?
O002 C011 N00D 123.5(2) . . ?
O002 C011 C01C 121.0(2) . . ?
N00D C011 C01C 115.42(19) . . ?
C013 C012 C01G 117.6(2) . . ?
C013 C012 C01P 121.6(2) . . ?
C01G C012 C01P 120.7(2) . . ?
C012 C013 O006 120.7(2) . . ?
C012 C013 C021 123.7(2) . . ?
C021 C013 O006 115.5(2) . . ?
C01F C014 N00F 117.4(2) . . ?
C01F C014 C01K 120.1(2) . . ?
C01K C014 N00F 122.5(2) . . ?
H01E C015 H01F 108.2 . . ?
C01H C015 H01E 109.7 . . ?
C01H C015 H01F 109.7 . . ?
C01H C015 C01R 109.89(19) . . ?
C01R C015 H01E 109.7 . . ?
C01R C015 H01F 109.7 . . ?
C01S C016 N00I 123.2(2) . . ?
C02G C016 N00I 117.2(2) . . ?
C02G C016 C01S 119.6(2) . . ?
C010 C017 O009 120.2(2) . . ?
C010 C017 C020 124.3(3) . . ?
C020 C017 O009 115.4(2) . . ?
C01U C018 N00E 123.0(2) . . ?
C01U C018 C02T 119.7(3) . . ?
C02T C018 N00E 117.3(2) . . ?
C02J C019 N00D 121.4(2) . . ?
C031 C019 N00D 118.3(2) . . ?
C031 C019 C02J 120.4(3) . . ?
C01J C01A H01W 116.4 . . ?
C02E C01A H01W 116.4 . . ?
C02E C01A C01J 127.3(2) . . ?
C00U C01B C00Z 110.72(19) . . ?
C00U C01B H01H 108.1 . . ?
C00U C01B C01C 109.40(19) . . ?
C00Z C01B H01H 108.1 . . ?
C00Z C01B C01C 112.32(18) . . ?
C01C C01B H01H 108.1 . . ?
C011 C01C C01B 106.82(18) . . ?
C011 C01C H01J 108.7 . . ?
C011 C01C C01R 107.4(2) . . ?
C01B C01C H01J 108.7 . . ?
C01R C01C C01B 116.12(19) . . ?
C01R C01C H01J 108.7 . . ?
C00Z C01D H01K 120.9 . . ?
C02N C01D C00Z 118.1(2) . . ?
C02N C01D H01K 120.9 . . ?
C00Q C01E H01N 122.1 . . ?
C02M C01E C00Q 115.8(2) . . ?
C02M C01E H01N 122.1 . . ?
C014 C01F H01O 119.9 . . ?
C014 C01F C01X 120.3(2) . . ?
C01X C01F H01O 119.9 . . ?
C012 C01G H01G 120.7 . . ?
C02A C01G C012 118.6(2) . . ?
C02A C01G H01G 120.7 . . ?
O003 C01H C015 120.0(2) . . ?
O008 C01H O003 117.3(2) . . ?
O008 C01H C015 122.6(2) . . ?
C00W C01I H01I 108.7 . . ?
C00W C01I C01M 107.3(2) . . ?
C00W C01I C01P 107.38(18) . . ?
C01M C01I H01I 108.7 . . ?
C01M C01I C01P 115.97(19) . . ?
C01P C01I H01I 108.7 . . ?
C010 C01J H01Y 106.5 . . ?
C010 C01J C027 111.02(19) . . ?
C01A C01J C010 110.7(2) . . ?
C01A C01J H01Y 106.5 . . ?
C01A C01J C027 115.0(2) . . ?
C027 C01J H01Y 106.5 . . ?
C014 C01K H01Q 120.5 . . ?
C014 C01K C023 118.9(2) . . ?
C023 C01K H01Q 120.5 . . ?
C00X C01L C00Y 108.23(17) . . ?
C00X C01L H01R 109.0 . . ?
C00X C01L C01N 106.5(2) . . ?
C00Y C01L H01R 109.0 . . ?
C01N C01L C00Y 114.99(19) . . ?
C01N C01L H01R 109.0 . . ?
C01I C01M H01A 108.0 . . ?
C01I C01M H01B 108.0 . . ?
C01I C01M C01Y 117.2(2) . . ?
H01A C01M H01B 107.2 . . ?
C01Y C01M H01A 108.0 . . ?
C01Y C01M H01B 108.0 . . ?
C01L C01N H01T 108.1 . . ?
C01L C01N H01U 108.1 . . ?
C01L C01N C028 116.8(2) . . ?
H01T C01N H01U 107.3 . . ?
C028 C01N H01T 108.1 . . ?
C028 C01N H01U 108.1 . . ?
C010 C01O H01Z 121.0 . . ?
C02L C01O C010 118.1(3) . . ?
C02L C01O H01Z 121.0 . . ?
C012 C01P C01I 112.07(19) . . ?
C012 C01P H01P 109.0 . . ?
C012 C01P C02K 109.9(2) . . ?
C01I C01P H01P 109.0 . . ?
C02K C01P C01I 107.7(2) . . ?
C02K C01P H01P 109.0 . . ?
C00V C01Q H01V 120.9 . . ?
C02P C01Q C00V 118.3(2) . . ?
C02P C01Q H01V 120.9 . . ?
C015 C01R H01L 108.0 . . ?
C015 C01R H01M 108.0 . . ?
C01C C01R C015 117.1(2) . . ?
C01C C01R H01L 108.0 . . ?
C01C C01R H01M 108.0 . . ?
H01L C01R H01M 107.3 . . ?
C016 C01S H01S 120.5 . . ?
C016 C01S C02H 119.0(3) . . ?
C02H C01S H01S 120.5 . . ?
O007 C01T N00E 123.1(2) . . ?
O007 C01T C027 121.3(2) . . ?
N00E C01T C027 115.5(2) . . ?
C018 C01U H01 120.4 . . ?
C018 C01U C02Q 119.1(3) . . ?
C02Q C01U H01 120.4 . . ?
C02D C01V C00S 122.2(2) . . ?
C02D C01V C03C 117.9(3) . . ?
C03C C01V C00S 119.9(3) . . ?
O006 C01W C01Y 119.7(2) . . ?
O00C C01W O006 117.3(2) . . ?
O00C C01W C01Y 122.9(3) . . ?
C01F C01X H01X 120.1 . . ?
C02B C01X C01F 119.8(3) . . ?
C02B C01X H01X 120.1 . . ?
C01M C01Y H01C 109.9 . . ?
C01M C01Y H01D 109.9 . . ?
C01W C01Y C01M 109.1(2) . . ?
C01W C01Y H01C 109.9 . . ?
C01W C01Y H01D 109.9 . . ?
H01C C01Y H01D 108.3 . . ?
O005 C01Z C028 120.2(2) . . ?
O00M C01Z O005 115.9(3) . . ?
O00M C01Z C028 123.9(3) . . ?
C017 C020 H020 121.9 . . ?
C025 C020 C017 116.1(3) . . ?
C025 C020 H020 121.9 . . ?
C013 C021 H021 122.0 . . ?
C026 C021 C013 116.0(3) . . ?
C026 C021 H021 122.0 . . ?
C00R C022 H022 122.0 . . ?
C02C C022 C00R 116.0(3) . . ?
C02C C022 H022 122.0 . . ?
C01K C023 H023 119.6 . . ?
C02B C023 C01K 120.9(3) . . ?
C02B C023 H023 119.6 . . ?
C02Y C024 C00T 121.8(2) . . ?
C03K C024 C00T 120.4(3) . . ?
C03K C024 C02Y 117.6(3) . . ?
O00K C025 C02L 110.5(3) . . ?
C020 C025 O00K 128.3(3) . . ?
C020 C025 C02L 121.2(3) . . ?
O00B C026 C02A 109.8(3) . . ?
C021 C026 O00B 128.0(3) . . ?
C021 C026 C02A 122.2(3) . . ?
C01J C027 H027 108.8 . . ?
C01T C027 C01J 110.48(19) . . ?
C01T C027 H027 108.8 . . ?
C01T C027 C02V 103.9(2) . . ?
C02V C027 C01J 115.9(2) . . ?
C02V C027 H027 108.8 . . ?
C01N C028 H02F 109.6 . . ?
C01N C028 H02I 109.6 . . ?
C01Z C028 C01N 110.4(2) . . ?
C01Z C028 H02F 109.6 . . ?
C01Z C028 H02I 109.6 . . ?
H02F C028 H02I 108.1 . . ?
C02K C029 H029 118.2 . . ?
C02K C029 C032 123.6(3) . . ?
C032 C029 H029 118.2 . . ?
O00A C02A C026 109.6(2) . . ?
C01G C02A O00A 128.6(3) . . ?
C01G C02A C026 121.8(3) . . ?
C01X C02B C023 120.0(3) . . ?
C01X C02B H02L 120.0 . . ?
C023 C02B H02L 120.0 . . ?
C022 C02C O00J 127.7(3) . . ?
C022 C02C C02N 121.8(3) . . ?
C02N C02C O00J 110.4(3) . . ?
C01V C02D H02D 119.5 . . ?
C01V C02D C02W 120.9(3) . . ?
C02W C02D H02D 119.5 . . ?
C01A C02E H02M 116.5 . . ?
C01A C02E C02I 127.0(3) . . ?
C02I C02E H02M 116.5 . . ?
H02N C02F H02O 108.0 . . ?
C02O C02F H02N 109.4 . . ?
C02O C02F H02O 109.4 . . ?
C02O C02F C02V 111.1(2) . . ?
C02V C02F H02N 109.4 . . ?
C02V C02F H02O 109.4 . . ?
C016 C02G H02G 119.9 . . ?
C034 C02G C016 120.2(3) . . ?
C034 C02G H02G 119.9 . . ?
C01S C02H H02H 119.3 . . ?
C035 C02H C01S 121.3(3) . . ?
C035 C02H H02H 119.3 . . ?
C02S C02I C02E 118.6(3) . . ?
C02S C02I C037 118.3(3) . . ?
C037 C02I C02E 123.2(3) . . ?
C019 C02J H02J 120.3 . . ?
C03D C02J C019 119.3(3) . . ?
C03D C02J H02J 120.3 . . ?
C01P C02K H02K 118.2 . . ?
C029 C02K C01P 123.7(3) . . ?
C029 C02K H02K 118.2 . . ?
O00H C02L C025 109.4(2) . . ?
C01O C02L O00H 128.0(3) . . ?
C01O C02L C025 122.6(3) . . ?
O00L C02M C02P 110.3(3) . . ?
C01E C02M O00L 128.0(3) . . ?
C01E C02M C02P 121.8(2) . . ?
C01D C02N O00G 127.9(3) . . ?
C02C C02N O00G 109.9(2) . . ?
C02C C02N C01D 122.2(3) . . ?
O009 C02O C02F 119.1(2) . . ?
O00O C02O O009 117.8(3) . . ?
O00O C02O C02F 123.1(3) . . ?
O00N C02P C02M 110.0(2) . . ?
C01Q C02P O00N 127.9(3) . . ?
C01Q C02P C02M 122.1(3) . . ?
C01U C02Q H02Q 119.4 . . ?
C030 C02Q C01U 121.2(3) . . ?
C030 C02Q H02Q 119.4 . . ?
O00A C02R H02A 110.1 . . ?
O00A C02R H02B 110.1 . . ?
O00B C02R O00A 108.0(2) . . ?
O00B C02R H02A 110.1 . . ?
O00B C02R H02B 110.1 . . ?
H02A C02R H02B 108.4 . . ?
C02I C02S H02S 119.5 . . ?
C02I C02S C036 120.9(3) . . ?
C036 C02S H02S 119.5 . . ?
C018 C02T H02T 120.0 . . ?
C02U C02T C018 120.0(3) . . ?
C02U C02T H02T 120.0 . . ?
C02T C02U H02U 119.8 . . ?
C030 C02U C02T 120.5(3) . . ?
C030 C02U H02U 119.8 . . ?
C027 C02V C02F 119.0(2) . . ?
C027 C02V H02P 107.6 . . ?
C027 C02V H02R 107.6 . . ?
C02F C02V H02P 107.6 . . ?
C02F C02V H02R 107.6 . . ?
H02P C02V H02R 107.0 . . ?
C02D C02W H02W 119.9 . . ?
C03G C02W C02D 120.3(4) . . ?
C03G C02W H02W 119.9 . . ?
O00G C02X H02C 110.0 . . ?
O00G C02X H02E 110.0 . . ?
O00J C02X O00G 108.3(2) . . ?
O00J C02X H02C 110.0 . . ?
O00J C02X H02E 110.0 . . ?
H02C C02X H02E 108.4 . . ?
C024 C02Y H02Y 119.5 . . ?
C024 C02Y C03B 121.1(3) . . ?
C03B C02Y H02Y 119.5 . . ?
C036 C02Z H02Z 119.9 . . ?
C039 C02Z H02Z 119.9 . . ?
C039 C02Z C036 120.2(3) . . ?
C02Q C030 H030 120.3 . . ?
C02U C030 C02Q 119.5(3) . . ?
C02U C030 H030 120.3 . . ?
C019 C031 H031 120.4 . . ?
C019 C031 C03A 119.1(3) . . ?
C03A C031 H031 120.4 . . ?
C03F C032 C029 124.0(3) . . ?
C03L C032 C029 117.5(4) . . ?
C03L C032 C03F 118.4(3) . . ?
O00H C033 O00K 107.9(2) . . ?
O00H C033 H03R 110.1 . . ?
O00H C033 H03S 110.1 . . ?
O00K C033 H03R 110.1 . . ?
O00K C033 H03S 110.1 . . ?
H03R C033 H03S 108.4 . . ?
C02G C034 H034 119.7 . . ?
C035 C034 C02G 120.6(3) . . ?
C035 C034 H034 119.7 . . ?
C02H C035 C034 119.2(3) . . ?
C02H C035 H035 120.4 . . ?
C034 C035 H035 120.4 . . ?
C02S C036 H036 119.9 . . ?
C02Z C036 C02S 120.2(3) . . ?
C02Z C036 H036 119.9 . . ?
C02I C037 H037 119.8 . . ?
C039 C037 C02I 120.4(3) . . ?
C039 C037 H037 119.8 . . ?
O00L C038 H03B 110.0 . . ?
O00L C038 H03E 110.0 . . ?
O00N C038 O00L 108.3(2) . . ?
O00N C038 H03B 110.0 . . ?
O00N C038 H03E 110.0 . . ?
H03B C038 H03E 108.4 . . ?
C02Z C039 C037 119.9(3) . . ?
C02Z C039 H039 120.0 . . ?
C037 C039 H039 120.0 . . ?
C031 C03A H03A 119.8 . . ?
C03H C03A C031 120.4(3) . . ?
C03H C03A H03A 119.8 . . ?
C02Y C03B H03K 119.8 . . ?
C03E C03B C02Y 120.4(4) . . ?
C03E C03B H03K 119.8 . . ?
C01V C03C H03C 119.8 . . ?
C03N C03C C01V 120.5(4) . . ?
C03N C03C H03C 119.8 . . ?
C02J C03D H03D 119.4 . . ?
C03H C03D C02J 121.2(4) . . ?
C03H C03D H03D 119.4 . . ?
C03B C03E H03O 120.6 . . ?
C03O C03E C03B 118.7(3) . . ?
C03O C03E H03O 120.6 . . ?
C032 C03F H03F 119.6 . . ?
C032 C03F C03J 120.9(4) . . ?
C03J C03F H03F 119.6 . . ?
C02W C03G H03G 120.3 . . ?
C03N C03G C02W 119.5(3) . . ?
C03N C03G H03G 120.3 . . ?
C03A C03H H03H 120.2 . . ?
C03D C03H C03A 119.5(3) . . ?
C03D C03H H03H 120.2 . . ?
C03J C03I H03I 120.2 . . ?
C03M C03I H03I 120.2 . . ?
C03M C03I C03J 119.6(4) . . ?
C03F C03J H03J 120.8 . . ?
C03I C03J C03F 118.3(4) . . ?
C03I C03J H03J 120.8 . . ?
C024 C03K H03P 119.7 . . ?
C024 C03K C03O 120.6(4) . . ?
C03O C03K H03P 119.7 . . ?
C032 C03L H03L 119.6 . . ?
C032 C03L C03M 120.7(5) . . ?
C03M C03L H03L 119.6 . . ?
C03I C03M C03L 122.0(4) . . ?
C03I C03M H03M 119.0 . . ?
C03L C03M H03M 119.0 . . ?
C03C C03N H03N 119.5 . . ?
C03G C03N C03C 120.9(3) . . ?
C03G C03N H03N 119.5 . . ?
C03E C03O C03K 121.5(4) . . ?
C03E C03O H03Q 119.2 . . ?
C03K C03O H03Q 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00W C01I C01M -64.0(3) . . . . ?
O001 C00W C01I C01P 61.3(3) . . . . ?
O002 C011 C01C C01B 63.7(3) . . . . ?
O002 C011 C01C C01R -61.6(3) . . . . ?
O003 C00R C00Z C01B -1.5(3) . . . . ?
O003 C00R C00Z C01D -178.7(2) . . . . ?
O003 C00R C022 C02C 177.6(2) . . . . ?
O004 C00X C01L C00Y 66.6(3) . . . . ?
O004 C00X C01L C01N -57.6(3) . . . . ?
O005 C00Q C00V C00Y 3.1(3) . . . . ?
O005 C00Q C00V C01Q -174.3(2) . . . . ?
O005 C00Q C01E C02M 173.8(2) . . . . ?
O005 C01Z C028 C01N 98.5(3) . . . . ?
O006 C013 C021 C026 177.7(2) . . . . ?
O006 C01W C01Y C01M 95.4(3) . . . . ?
O007 C01T C027 C01J 46.8(3) . . . . ?
O007 C01T C027 C02V -78.1(3) . . . . ?
O009 C017 C020 C025 179.4(2) . . . . ?
O00B C026 C02A O00A 0.1(3) . . . . ?
O00B C026 C02A C01G 177.7(3) . . . . ?
O00C C01W C01Y C01M -80.9(3) . . . . ?
N00D C011 C01C C01B -114.3(2) . . . . ?
N00D C011 C01C C01R 120.5(2) . . . . ?
N00D C019 C02J C03D -178.7(3) . . . . ?
N00D C019 C031 C03A 178.1(3) . . . . ?
N00E C018 C01U C02Q -177.5(3) . . . . ?
N00E C018 C02T C02U 177.6(3) . . . . ?
N00E C01T C027 C01J -135.1(2) . . . . ?
N00E C01T C027 C02V 99.9(3) . . . . ?
N00F C00X C01L C00Y -112.6(2) . . . . ?
N00F C00X C01L C01N 123.3(2) . . . . ?
N00F C014 C01F C01X 177.4(2) . . . . ?
N00F C014 C01K C023 -177.6(2) . . . . ?
N00I C00W C01I C01M 117.6(2) . . . . ?
N00I C00W C01I C01P -117.1(2) . . . . ?
N00I C016 C01S C02H -175.4(2) . . . . ?
N00I C016 C02G C034 175.5(3) . . . . ?
O00J C02C C02N O00G -0.7(3) . . . . ?
O00J C02C C02N C01D 179.0(3) . . . . ?
O00K C025 C02L O00H -1.1(3) . . . . ?
O00K C025 C02L C01O 179.2(2) . . . . ?
O00L C02M C02P O00N -0.2(4) . . . . ?
O00L C02M C02P C01Q -179.7(3) . . . . ?
O00M C01Z C028 C01N -79.4(3) . . . . ?
C00P C00T C024 C02Y -28.6(4) . . . . ?
C00P C00T C024 C03K 154.9(3) . . . . ?
C00P C00Y C01L C00X 37.7(2) . . . . ?
C00P C00Y C01L C01N 156.53(19) . . . . ?
C00Q O005 C01Z O00M 176.3(2) . . . . ?
C00Q O005 C01Z C028 -1.7(3) . . . . ?
C00Q C00V C00Y C00P -145.7(2) . . . . ?
C00Q C00V C00Y C01L 91.8(3) . . . . ?
C00Q C00V C01Q C02P 1.3(4) . . . . ?
C00Q C01E C02M O00L -179.8(3) . . . . ?
C00Q C01E C02M C02P 0.4(4) . . . . ?
C00R O003 C01H O008 179.2(2) . . . . ?
C00R O003 C01H C015 1.1(3) . . . . ?
C00R C00Z C01B C00U -142.8(2) . . . . ?
C00R C00Z C01B C01C 94.6(3) . . . . ?
C00R C00Z C01D C02N 2.3(4) . . . . ?
C00R C022 C02C O00J 179.7(3) . . . . ?
C00R C022 C02C C02N 0.4(4) . . . . ?
C00S C00U C01B C00Z 104.5(3) . . . . ?
C00S C00U C01B C01C -131.2(2) . . . . ?
C00S C01V C02D C02W -178.1(2) . . . . ?
C00S C01V C03C C03N -180.0(3) . . . . ?
C00T C00P C00Y C00V 111.1(3) . . . . ?
C00T C00P C00Y C01L -124.6(3) . . . . ?
C00T C024 C02Y C03B -176.6(3) . . . . ?
C00T C024 C03K C03O 177.6(4) . . . . ?
C00U C00S C01V C02D -33.4(4) . . . . ?
C00U C00S C01V C03C 147.8(3) . . . . ?
C00U C01B C01C C011 41.2(2) . . . . ?
C00U C01B C01C C01R 161.0(2) . . . . ?
C00V C00Q C01E C02M 0.0(4) . . . . ?
C00V C00Y C01L C00X 161.80(19) . . . . ?
C00V C00Y C01L C01N -79.3(2) . . . . ?
C00V C01Q C02P O00N 179.6(3) . . . . ?
C00V C01Q C02P C02M -1.0(4) . . . . ?
C00W N00I C016 C01S 37.3(4) . . . . ?
C00W N00I C016 C02G -141.4(3) . . . . ?
C00W C01I C01M C01Y 169.7(2) . . . . ?
C00W C01I C01P C012 164.1(2) . . . . ?
C00W C01I C01P C02K 43.0(2) . . . . ?
C00X N00F C014 C01F -142.7(2) . . . . ?
C00X N00F C014 C01K 36.8(4) . . . . ?
C00X C01L C01N C028 170.2(2) . . . . ?
C00Y C00P C00T C024 171.3(2) . . . . ?
C00Y C00V C01Q C02P -176.1(2) . . . . ?
C00Y C01L C01N C028 50.4(3) . . . . ?
C00Z C00R C022 C02C 2.3(4) . . . . ?
C00Z C01B C01C C011 164.59(19) . . . . ?
C00Z C01B C01C C01R -75.6(3) . . . . ?
C00Z C01D C02N O00G 179.9(3) . . . . ?
C00Z C01D C02N C02C 0.2(4) . . . . ?
C010 C017 C020 C025 0.0(4) . . . . ?
C010 C01J C027 C01T 168.8(2) . . . . ?
C010 C01J C027 C02V -73.4(3) . . . . ?
C010 C01O C02L O00H -179.3(2) . . . . ?
C010 C01O C02L C025 0.3(4) . . . . ?
C011 N00D C019 C02J 41.2(4) . . . . ?
C011 N00D C019 C031 -139.1(3) . . . . ?
C011 C01C C01R C015 166.2(2) . . . . ?
C012 C013 C021 C026 0.8(4) . . . . ?
C012 C01G C02A O00A 177.3(3) . . . . ?
C012 C01G C02A C026 0.1(4) . . . . ?
C012 C01P C02K C029 102.4(3) . . . . ?
C013 O006 C01W O00C -178.8(2) . . . . ?
C013 O006 C01W C01Y 4.7(3) . . . . ?
C013 C012 C01G C02A 1.1(4) . . . . ?
C013 C012 C01P C01I 92.8(3) . . . . ?
C013 C012 C01P C02K -147.5(2) . . . . ?
C013 C021 C026 O00B -177.9(3) . . . . ?
C013 C021 C026 C02A 0.5(4) . . . . ?
C014 N00F C00X O004 -10.0(4) . . . . ?
C014 N00F C00X C01L 169.1(2) . . . . ?
C014 C01F C01X C02B 0.7(4) . . . . ?
C014 C01K C023 C02B -0.2(4) . . . . ?
C016 N00I C00W O001 -16.2(4) . . . . ?
C016 N00I C00W C01I 162.2(2) . . . . ?
C016 C01S C02H C035 -1.0(4) . . . . ?
C016 C02G C034 C035 1.0(6) . . . . ?
C017 O009 C02O O00O 173.3(3) . . . . ?
C017 O009 C02O C02F -5.2(4) . . . . ?
C017 C010 C01J C01A -136.0(2) . . . . ?
C017 C010 C01J C027 95.0(3) . . . . ?
C017 C010 C01O C02L -0.7(3) . . . . ?
C017 C020 C025 O00K -179.2(3) . . . . ?
C017 C020 C025 C02L -0.4(4) . . . . ?
C018 N00E C01T O007 -10.7(4) . . . . ?
C018 N00E C01T C027 171.3(2) . . . . ?
C018 C01U C02Q C030 -0.7(5) . . . . ?
C018 C02T C02U C030 0.5(5) . . . . ?
C019 N00D C011 O002 -8.0(4) . . . . ?
C019 N00D C011 C01C 169.9(2) . . . . ?
C019 C02J C03D C03H 0.6(6) . . . . ?
C019 C031 C03A C03H 0.8(5) . . . . ?
C01A C01J C027 C01T 42.1(3) . . . . ?
C01A C01J C027 C02V 159.9(2) . . . . ?
C01A C02E C02I C02S 157.1(3) . . . . ?
C01A C02E C02I C037 -24.0(5) . . . . ?
C01B C00Z C01D C02N -175.0(2) . . . . ?
C01B C01C C01R C015 46.7(3) . . . . ?
C01D C00Z C01B C00U 34.4(3) . . . . ?
C01D C00Z C01B C01C -88.2(3) . . . . ?
C01E C00Q C00V C00Y 176.5(2) . . . . ?
C01E C00Q C00V C01Q -0.8(4) . . . . ?
C01E C02M C02P O00N 179.6(3) . . . . ?
C01E C02M C02P C01Q 0.1(5) . . . . ?
C01F C014 C01K C023 1.8(4) . . . . ?
C01F C01X C02B C023 1.0(4) . . . . ?
C01G C012 C013 O006 -178.4(2) . . . . ?
C01G C012 C013 C021 -1.7(4) . . . . ?
C01G C012 C01P C01I -89.3(3) . . . . ?
C01G C012 C01P C02K 30.5(3) . . . . ?
C01H O003 C00R C00Z -67.5(3) . . . . ?
C01H O003 C00R C022 117.0(2) . . . . ?
C01H C015 C01R C01C -83.4(3) . . . . ?
C01I C01M C01Y C01W -85.9(3) . . . . ?
C01I C01P C02K C029 -135.2(3) . . . . ?
C01J C010 C017 O009 2.2(4) . . . . ?
C01J C010 C017 C020 -178.4(2) . . . . ?
C01J C010 C01O C02L 178.3(2) . . . . ?
C01J C01A C02E C02I -176.9(3) . . . . ?
C01J C027 C02V C02F 40.3(4) . . . . ?
C01K C014 C01F C01X -2.1(4) . . . . ?
C01K C023 C02B C01X -1.3(4) . . . . ?
C01L C01N C028 C01Z -83.9(3) . . . . ?
C01M C01I C01P C012 -76.0(3) . . . . ?
C01M C01I C01P C02K 163.0(2) . . . . ?
C01O C010 C017 O009 -178.8(2) . . . . ?
C01O C010 C017 C020 0.6(4) . . . . ?
C01O C010 C01J C01A 45.0(3) . . . . ?
C01O C010 C01J C027 -83.9(3) . . . . ?
C01P C012 C013 O006 -0.4(4) . . . . ?
C01P C012 C013 C021 176.3(2) . . . . ?
C01P C012 C01G C02A -176.9(2) . . . . ?
C01P C01I C01M C01Y 49.7(3) . . . . ?
C01Q C00V C00Y C00P 31.6(3) . . . . ?
C01Q C00V C00Y C01L -90.9(3) . . . . ?
C01R C015 C01H O003 98.0(3) . . . . ?
C01R C015 C01H O008 -80.1(3) . . . . ?
C01S C016 C02G C034 -3.2(5) . . . . ?
C01S C02H C035 C034 -1.2(5) . . . . ?
C01T N00E C018 C01U 36.2(4) . . . . ?
C01T N00E C018 C02T -143.2(3) . . . . ?
C01T C027 C02V C02F 161.7(3) . . . . ?
C01U C018 C02T C02U -1.7(4) . . . . ?
C01U C02Q C030 C02U -0.5(5) . . . . ?
C01V C00S C00U C01B 175.6(2) . . . . ?
C01V C02D C02W C03G -0.9(4) . . . . ?
C01V C03C C03N C03G -2.9(6) . . . . ?
C01W O006 C013 C012 -70.9(3) . . . . ?
C01W O006 C013 C021 112.1(3) . . . . ?
C01Z O005 C00Q C00V -67.9(3) . . . . ?
C01Z O005 C00Q C01E 118.0(3) . . . . ?
C020 C025 C02L O00H 180.0(2) . . . . ?
C020 C025 C02L C01O 0.3(4) . . . . ?
C021 C026 C02A O00A -178.7(3) . . . . ?
C021 C026 C02A C01G -1.0(4) . . . . ?
C022 C00R C00Z C01B 173.6(2) . . . . ?
C022 C00R C00Z C01D -3.7(4) . . . . ?
C022 C02C C02N O00G 178.7(3) . . . . ?
C022 C02C C02N C01D -1.6(4) . . . . ?
C024 C02Y C03B C03E -0.5(5) . . . . ?
C024 C03K C03O C03E -1.5(7) . . . . ?
C025 O00K C033 O00H -10.4(3) . . . . ?
C026 O00B C02R O00A -16.3(3) . . . . ?
C029 C032 C03F C03J -176.2(3) . . . . ?
C029 C032 C03L C03M 177.3(3) . . . . ?
C02A O00A C02R O00B 16.3(3) . . . . ?
C02C O00J C02X O00G 10.2(3) . . . . ?
C02D C01V C03C C03N 1.1(5) . . . . ?
C02D C02W C03G C03N -0.9(5) . . . . ?
C02E C01A C01J C010 -106.4(3) . . . . ?
C02E C01A C01J C027 20.4(4) . . . . ?
C02E C02I C02S C036 179.3(3) . . . . ?
C02E C02I C037 C039 -177.2(3) . . . . ?
C02G C016 C01S C02H 3.2(4) . . . . ?
C02G C034 C035 C02H 1.2(6) . . . . ?
C02I C02S C036 C02Z -1.9(5) . . . . ?
C02I C037 C039 C02Z -2.1(5) . . . . ?
C02J C019 C031 C03A -2.3(4) . . . . ?
C02J C03D C03H C03A -2.1(6) . . . . ?
C02K C029 C032 C03F -32.2(5) . . . . ?
C02K C029 C032 C03L 151.4(3) . . . . ?
C02L O00H C033 O00K 9.8(3) . . . . ?
C02M O00L C038 O00N 8.7(4) . . . . ?
C02N O00G C02X O00J -10.6(3) . . . . ?
C02O O009 C017 C010 -67.0(3) . . . . ?
C02O O009 C017 C020 113.5(3) . . . . ?
C02O C02F C02V C027 -77.3(4) . . . . ?
C02P O00N C038 O00L -8.8(4) . . . . ?
C02R O00A C02A C01G 172.5(3) . . . . ?
C02R O00A C02A C026 -10.1(3) . . . . ?
C02R O00B C026 C021 -171.3(3) . . . . ?
C02R O00B C026 C02A 10.1(3) . . . . ?
C02S C02I C037 C039 1.7(4) . . . . ?
C02T C018 C01U C02Q 1.8(4) . . . . ?
C02T C02U C030 C02Q 0.6(5) . . . . ?
C02V C02F C02O O009 101.7(3) . . . . ?
C02V C02F C02O O00O -76.8(4) . . . . ?
C02W C03G C03N C03C 2.8(6) . . . . ?
C02X O00G C02N C01D -172.7(3) . . . . ?
C02X O00G C02N C02C 7.0(3) . . . . ?
C02X O00J C02C C022 174.7(3) . . . . ?
C02X O00J C02C C02N -5.9(3) . . . . ?
C02Y C024 C03K C03O 1.0(6) . . . . ?
C02Y C03B C03E C03O -0.1(6) . . . . ?
C031 C019 C02J C03D 1.6(4) . . . . ?
C031 C03A C03H C03D 1.4(6) . . . . ?
C032 C029 C02K C01P 175.0(3) . . . . ?
C032 C03F C03J C03I -0.3(5) . . . . ?
C032 C03L C03M C03I -1.5(6) . . . . ?
C033 O00H C02L C01O 174.2(3) . . . . ?
C033 O00H C02L C025 -5.5(3) . . . . ?
C033 O00K C025 C020 -174.1(3) . . . . ?
C033 O00K C025 C02L 7.1(3) . . . . ?
C036 C02Z C039 C037 0.5(5) . . . . ?
C037 C02I C02S C036 0.3(4) . . . . ?
C038 O00L C02M C01E 174.9(3) . . . . ?
C038 O00L C02M C02P -5.3(4) . . . . ?
C038 O00N C02P C01Q -174.9(3) . . . . ?
C038 O00N C02P C02M 5.6(4) . . . . ?
C039 C02Z C036 C02S 1.5(5) . . . . ?
C03B C03E C03O C03K 1.1(7) . . . . ?
C03C C01V C02D C02W 0.8(4) . . . . ?
C03F C032 C03L C03M 0.7(5) . . . . ?
C03J C03I C03M C03L 1.4(6) . . . . ?
C03K C024 C02Y C03B 0.0(5) . . . . ?
C03L C032 C03F C03J 0.2(5) . . . . ?
C03M C03I C03J C03F -0.5(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.919
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_jidongs_0307_auto
_database_code_depnum_ccdc_archive 'CCDC 2247138'
loop_
_audit_author_name
_audit_author_address
'Dong-Sheng Ji'
;lanzhou university
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 O6'
_chemical_formula_sum            'C28 H24 O6'
_chemical_formula_weight         456.47
_chemical_absolute_configuration ad
_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'
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                   5.75373(14)
_cell_length_b                   13.0355(3)
_cell_length_c                   30.5621(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2292.25(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.9350
_cell_measurement_theta_min      2.8600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9880
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.329
_diffrn_reflns_theta_min         2.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  64.00   0.50    2.50    --  109.62 -61.00 120.00   56
  2  ω     36.00  64.00   0.50    2.50    --  109.62 -61.00  90.00   56
  3  ω     37.00  66.00   0.50    2.50    --  109.62 -61.00  30.00   58
  4  ω    -22.00   3.00   0.50    0.77    --   44.44 -19.00 120.00   50
  5  ω     41.00  67.00   0.50    2.50    --  109.62 -61.00 -90.00   52
  6  ω     36.00  62.00   0.50    2.50    --  109.62 -61.00-120.00   52
  7  ω     41.00 103.00   0.50    2.50    --  109.62 -77.00-180.00  124
  8  ω     74.00 174.00   0.50    2.50    --  109.62  13.00  48.00  200
  9  ω    -94.00 -11.00   0.50    0.77    --  -44.44 -13.00-122.00  166
 10  ω   -121.00 -75.00   0.50    0.77    --  -44.44-179.00   0.00   92
 11  ω   -165.00-113.00   0.50    2.50    -- -100.00-124.00  41.00  104
 12  ω   -105.00 -80.00   0.50    2.50    -- -100.00 116.00-144.00   50
 13  ω    -65.00 -31.00   0.50    2.50    -- -100.00 116.00-144.00   68
 14  ω   -166.00-140.00   0.50    2.50    -- -100.00 -15.00  30.00   52
 15  ω   -105.00 -79.00   0.50    2.50    -- -100.00 -15.00  30.00   52
 16  ω    -20.00  26.00   0.50    0.77    --  -44.44  13.00  48.00   92
 17  ω    -54.00 -29.00   0.50    2.50    -- -100.00  45.00  90.00   50
 18  ω    -54.00 -41.50   0.50    2.50    -- -100.00  45.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362429000
_diffrn_orient_matrix_UB_12      0.0182927000
_diffrn_orient_matrix_UB_13      -0.0493313000
_diffrn_orient_matrix_UB_21      0.0273259000
_diffrn_orient_matrix_UB_22      0.1163343000
_diffrn_orient_matrix_UB_23      0.0071121000
_diffrn_orient_matrix_UB_31      0.2639777000
_diffrn_orient_matrix_UB_32      -0.0095241000
_diffrn_orient_matrix_UB_33      -0.0075046000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                4019
_reflns_number_total             4441
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.035
_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C13(H13), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
O1 O 0.8501(4) -0.08842(14) 0.61975(7) 0.0371(5) Uani 1 1 d . . . . .
O2 O 0.9854(3) 0.41658(13) 0.66628(7) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.5474(4) -0.17331(15) 0.65396(7) 0.0413(5) Uani 1 1 d . . . . .
O4 O 0.6522(4) 0.48419(14) 0.69141(8) 0.0371(5) Uani 1 1 d . . . . .
O5 O 0.1816(3) 0.14129(15) 0.70055(7) 0.0311(4) Uani 1 1 d . . . . .
O6 O 0.0854(4) 0.2151(2) 0.76208(8) 0.0451(6) Uani 1 1 d . . . . .
C1 C 0.6953(5) -0.0184(2) 0.63717(8) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.6030(5) 0.29794(18) 0.60947(9) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.761033 0.289589 0.601219 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5311(5) 0.26058(18) 0.65412(8) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.371034 0.286627 0.660419 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5254(5) 0.14298(19) 0.65479(8) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.6971(5) 0.29926(19) 0.69069(9) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.839899 0.255570 0.690314 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5162(5) -0.06890(19) 0.65778(9) 0.0299(6) Uani 1 1 d . . . . .
C7 C 0.3534(5) 0.0894(2) 0.67650(9) 0.0273(5) Uani 1 1 d . . . . .
C8 C 0.7700(5) 0.41029(19) 0.68268(9) 0.0277(5) Uani 1 1 d . . . . .
C9 C 0.7050(5) 0.0868(2) 0.63446(9) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.828024 0.120401 0.619460 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5933(5) 0.2955(2) 0.73689(9) 0.0306(6) Uani 1 1 d . . . . .
H10A H 0.467342 0.347067 0.738523 0.037 Uiso 1 1 calc R . . . .
H10B H 0.715484 0.316783 0.757817 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4940(5) 0.1914(2) 0.75243(9) 0.0303(6) Uani 1 1 d . . . . .
H11A H 0.582924 0.134705 0.738861 0.036 Uiso 1 1 calc R . . . .
H11B H 0.510350 0.185742 0.784589 0.036 Uiso 1 1 calc R . . . .
C12 C 0.7808(6) -0.1846(2) 0.63836(11) 0.0413(7) Uani 1 1 d . . . . .
H12A H 0.788267 -0.239375 0.615984 0.050 Uiso 1 1 calc R . . . .
H12B H 0.885519 -0.203242 0.662790 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3400(5) -0.0178(2) 0.67791(9) 0.0311(6) Uani 1 1 d . . . . .
H13 H 0.215817 -0.052562 0.692024 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0904(5) 0.5186(2) 0.66456(10) 0.0311(6) Uani 1 1 d . . . . .
H14A H 1.257015 0.512736 0.672238 0.037 Uiso 1 1 calc R . . . .
H14B H 1.015496 0.562499 0.686939 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6391(6) 0.4566(2) 0.45430(10) 0.0374(7) Uani 1 1 d . . . . .
H15 H 0.679350 0.484156 0.426540 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2421(5) 0.1825(2) 0.74006(9) 0.0322(6) Uani 1 1 d . . . . .
C17 C 0.5237(5) 0.37774(19) 0.53675(9) 0.0267(5) Uani 1 1 d . . . . .
C18 C 0.8846(5) 0.55644(19) 0.59250(10) 0.0320(6) Uani 1 1 d . . . . .
H18 H 0.765857 0.508782 0.599804 0.038 Uiso 1 1 calc R . . . .
C19 C 0.7283(5) 0.3469(2) 0.51567(9) 0.0310(6) Uani 1 1 d . . . . .
H19 H 0.828579 0.298751 0.529369 0.037 Uiso 1 1 calc R . . . .
C20 C 1.0702(5) 0.57058(19) 0.62081(9) 0.0283(6) Uani 1 1 d . . . . .
C21 C 0.3786(5) 0.4460(2) 0.51554(10) 0.0328(6) Uani 1 1 d . . . . .
H21 H 0.237463 0.466231 0.529161 0.039 Uiso 1 1 calc R . . . .
C22 C 0.4612(5) 0.34148(18) 0.58104(9) 0.0271(5) Uani 1 1 d . . . . .
H22 H 0.304144 0.350338 0.589884 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4350(6) 0.4859(2) 0.47464(10) 0.0381(7) Uani 1 1 d . . . . .
H23 H 0.333288 0.533111 0.460718 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8703(5) 0.6112(2) 0.55353(10) 0.0356(6) Uani 1 1 d . . . . .
H24 H 0.744265 0.599785 0.534047 0.043 Uiso 1 1 calc R . . . .
C25 C 1.0401(6) 0.6825(2) 0.54319(11) 0.0426(7) Uani 1 1 d . . . . .
H25 H 1.029334 0.721061 0.516892 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7854(5) 0.3864(2) 0.47486(10) 0.0345(6) Uani 1 1 d . . . . .
H26 H 0.924997 0.365369 0.460882 0.041 Uiso 1 1 calc R . . . .
C27 C 1.2419(5) 0.6404(3) 0.60968(11) 0.0395(7) Uani 1 1 d . . . . .
H27 H 1.371972 0.649535 0.628433 0.047 Uiso 1 1 calc R . . . .
C28 C 1.2256(6) 0.6973(3) 0.57129(13) 0.0482(8) Uani 1 1 d . . . . .
H28 H 1.341928 0.746393 0.564359 0.058 Uiso 1 1 calc R . . . .


_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
O1 C1 1.382(3) . ?
O1 C12 1.433(3) . ?
O2 C8 1.339(3) . ?
O2 C14 1.462(3) . ?
O3 C6 1.378(3) . ?
O3 C12 1.432(4) . ?
O4 C8 1.208(3) . ?
O5 C7 1.405(3) . ?
O5 C16 1.367(4) . ?
O6 C16 1.202(4) . ?
C1 C6 1.375(4) . ?
C1 C9 1.376(4) . ?
C2 C3 1.507(4) . ?
C2 C22 1.320(4) . ?
C3 C4 1.533(3) . ?
C3 C5 1.554(4) . ?
C4 C7 1.381(4) . ?
C4 C9 1.411(4) . ?
C5 C8 1.527(3) . ?
C5 C10 1.534(4) . ?
C6 C13 1.361(4) . ?
C7 C13 1.400(3) . ?
C10 C11 1.547(4) . ?
C11 C16 1.503(4) . ?
C14 C20 1.503(4) . ?
C15 C23 1.383(5) . ?
C15 C26 1.393(4) . ?
C17 C19 1.401(4) . ?
C17 C21 1.382(4) . ?
C17 C22 1.478(4) . ?
C18 C20 1.386(4) . ?
C18 C24 1.391(4) . ?
C19 C26 1.388(4) . ?
C20 C27 1.386(4) . ?
C21 C23 1.392(4) . ?
C24 C25 1.385(4) . ?
C25 C28 1.383(5) . ?
C27 C28 1.391(5) . ?

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
C1 O1 C12 104.2(2) . . ?
C8 O2 C14 116.8(2) . . ?
C6 O3 C12 104.6(2) . . ?
C16 O5 C7 118.2(2) . . ?
C6 C1 O1 110.1(2) . . ?
C6 C1 C9 122.4(3) . . ?
C9 C1 O1 127.5(3) . . ?
C22 C2 C3 124.4(2) . . ?
C2 C3 C4 109.9(2) . . ?
C2 C3 C5 112.2(2) . . ?
C4 C3 C5 109.1(2) . . ?
C7 C4 C3 121.8(2) . . ?
C7 C4 C9 118.3(2) . . ?
C9 C4 C3 119.8(2) . . ?
C8 C5 C3 111.2(2) . . ?
C8 C5 C10 106.6(2) . . ?
C10 C5 C3 114.4(2) . . ?
C1 C6 O3 109.6(2) . . ?
C13 C6 O3 128.3(3) . . ?
C13 C6 C1 122.1(2) . . ?
C4 C7 O5 120.8(2) . . ?
C4 C7 C13 123.9(3) . . ?
C13 C7 O5 115.2(2) . . ?
O2 C8 C5 111.9(2) . . ?
O4 C8 O2 123.6(2) . . ?
O4 C8 C5 124.5(3) . . ?
C1 C9 C4 117.5(3) . . ?
C5 C10 C11 117.0(2) . . ?
C16 C11 C10 110.3(2) . . ?
O3 C12 O1 107.7(2) . . ?
C6 C13 C7 115.7(3) . . ?
O2 C14 C20 114.2(2) . . ?
C23 C15 C26 119.5(3) . . ?
O5 C16 C11 119.9(2) . . ?
O6 C16 O5 116.3(3) . . ?
O6 C16 C11 123.7(3) . . ?
C19 C17 C22 122.3(2) . . ?
C21 C17 C19 118.4(3) . . ?
C21 C17 C22 119.3(2) . . ?
C20 C18 C24 120.8(3) . . ?
C26 C19 C17 120.4(3) . . ?
C18 C20 C14 123.7(2) . . ?
C27 C20 C14 117.3(3) . . ?
C27 C20 C18 118.9(3) . . ?
C17 C21 C23 121.4(3) . . ?
C2 C22 C17 126.1(3) . . ?
C15 C23 C21 119.9(3) . . ?
C25 C24 C18 119.9(3) . . ?
C28 C25 C24 119.8(3) . . ?
C19 C26 C15 120.4(3) . . ?
C20 C27 C28 120.6(3) . . ?
C25 C28 C27 120.1(3) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.821
_oxdiff_exptl_absorpt_empirical_full_min 0.374
