# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20220217a_auto
_database_code_depnum_ccdc_archive 'CCDC 2173517'
loop_
_audit_author_name
_audit_author_address
'jing He'
;Bejing Noraml University
China
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H84 O8'
_chemical_formula_sum            'C104 H84 O8'
_chemical_formula_weight         1461.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7107(2)
_cell_length_b                   16.2983(3)
_cell_length_c                   21.2715(3)
_cell_angle_alpha                94.4940(10)
_cell_angle_beta                 95.4560(10)
_cell_angle_gamma                112.361(2)
_cell_volume                     4342.01(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35940
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0240
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent light white'
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.347
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  21.00   0.50    0.60    --  -48.75  72.00  61.00  172
  2  ω   -111.00 -62.00   0.50    0.60    --  -48.75 -72.00 -68.00   98
  3  ω     47.00 111.00   0.50    0.60    --   48.75  72.00  61.00  128
  4  ω   -174.00-111.00   0.50    2.41    -- -102.00 -72.00 -68.00  126
  5  ω    -88.00 -42.00   0.50    2.41    -- -102.00  72.00  61.00   92
  6  ω   -109.00 -83.00   0.50    2.41    -- -102.00 -72.00 -68.00   52
  7  ω     85.00 174.00   0.50    2.41    --  102.75  72.00  61.00  178
  8  ω     44.00  90.00   0.50    2.41    --  102.75 -72.00 -68.00   92
  9  ω    -11.00  17.00   0.50    0.60    --  -48.75  19.00  30.00   56
 10  ω    -22.00  46.00   0.50    0.60    --   48.75 -72.00 -68.00  136
 11  ω     19.00  87.00   0.50    0.60    --   48.75-125.00 -30.00  136
 12  ω     95.00 121.00   0.50    0.60    --   48.75 125.00 150.00   52
 13  ω    -24.00  28.00   0.50    0.60    --   48.75 -19.00 120.00  104
 14  ω     83.00 116.00   0.50    0.60    --   48.75 125.00 -90.00   66
 15  ω     84.00 121.00   0.50    0.60    --   48.75 125.00   0.00   74
 16  ω    -57.00 -32.00   0.50    2.41    -- -102.00  57.00 150.00   50
 17  ω   -108.00 -81.00   0.50    2.41    -- -102.00 -77.00 -90.00   54
 18  ω    -62.00 -36.00   0.50    2.41    -- -102.00  57.00 -90.00   52
 19  ω   -169.00-119.00   0.50    2.41    -- -102.00 -77.00 -90.00  100
 20  ω   -112.00 -82.00   0.50    2.41    -- -102.00 -77.00-180.00   60
 21  ω   -166.00-122.00   0.50    2.41    -- -102.00 -77.00-180.00   88
 22  ω   -105.00 -31.00   0.50    2.41    -- -102.00 125.00  60.00  148
 23  ω   -173.00 -99.00   0.50    2.41    -- -102.00 -37.00 150.00  148
 24  ω     57.00  82.00   0.50    2.41    --  102.75 -77.00  30.00   50
 25  ω     31.00 115.00   0.50    2.41    --  102.75-125.00-150.00  168
 26  ω     31.00 109.00   0.50    2.41    --  102.75 -99.00-150.00  156
 27  ω     50.00 115.00   0.50    2.41    --  102.75-125.00  60.00  130
 28  ω     43.00 105.00   0.50    2.41    --  102.75 -99.00 -90.00  124
 29  ω     71.00 105.00   0.50    2.41    --  102.75 -99.00 120.00   68
 30  ω     45.00 116.00   0.50    2.41    --  102.75-125.00 150.00  142
 31  ω     61.00  88.00   0.50    2.41    --  102.75 -99.00  30.00   54
 32  ω    101.00 167.00   0.50    2.41    --  102.75  57.00 -30.00  132
 33  ω     41.00  66.00   0.50    2.41    --  102.75 -57.00-180.00   50
 34  ω     78.00 114.00   0.50    2.41    --  102.75-125.00   0.00   72
 35  ω     31.00  56.00   0.50    2.41    --  102.75 -57.00-150.00   50
 36  ω     31.00  57.00   0.50    2.41    --  102.75-125.00-120.00   52
 37  ω     87.00 112.00   0.50    2.41    --  102.75-125.00-120.00   50
 38  ω     36.00  70.00   0.50    2.41    --  102.75-125.00   0.00   68
 39  ω     90.00 165.00   0.50    2.41    --  102.75  57.00   0.00  150
 40  ω     35.00  64.00   0.50    2.41    --  102.75 -57.00  90.00   58
 41  ω     62.00  92.00   0.50    2.41    --  102.75 -99.00 -60.00   60
 42  ω     37.00  64.00   0.50    2.41    --  102.75 -57.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154635000
_diffrn_orient_matrix_UB_12      0.0508863000
_diffrn_orient_matrix_UB_13      -0.0587464000
_diffrn_orient_matrix_UB_21      -0.1070388000
_diffrn_orient_matrix_UB_22      0.0093293000
_diffrn_orient_matrix_UB_23      0.0037424000
_diffrn_orient_matrix_UB_31      0.0578040000
_diffrn_orient_matrix_UB_32      0.0890747000
_diffrn_orient_matrix_UB_33      0.0437165000
_diffrn_oxdiff_digest_frames     
;
01a20160b9ba7d7eaf7c6c572db561ceea00036e4a3
;
_diffrn_oxdiff_digest_hkl        
;
017cdfd18e242c6f9bb838b0f68b0dd583301b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15073
_reflns_number_total             17529
_reflns_odcompleteness_completeness 99.86
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         17529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.104
_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)+(0.0426P)²+19.6234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C44(H44A,H44B), C01S(H01A,H01B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C71(H71), C77(H77), C00Q(H00Q), C86(H86), C147(H147), C60(H60),
 C155(H155), C68(H68), C101(H101), C57(H57), C72(H72), C58(H58), C78(H78),
 C96(H96), C73(H73), C99(H99), C85(H85), C61(H61), C103(H103), C114(H114),
 C109(H109), C80(H80), C84(H84), C111(H111), C136(H136), C01V(H01V), C128(H128),
  C112(H112), C102(H102), C87(H87), C116(H116), C79(H79), C67(H67), C028(H028),
 C108(H108), C130(H130), C65(H65), C141(H141), C02F(H02F), C115(H115),
 C117(H117), C137(H137), C153(H153), C66(H66), C122(H122), C123(H123),
 C131(H131), C125(H125), C124(H124), C142(H142), C129(H129)
2.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C76(H76A,H76B,H76C), C140(H14A,H14B,
 H14C), C119(H11A,H11B,H11C), C118(H11D,H11E,H11F), C82(H82A,H82B,H82C),
 C139(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O15 O 0.0250(2) 1.29685(16) 0.79398(13) 0.0248(6) Uani 1 1 d . . . . .
O17 O -0.1779(2) 0.40235(16) 0.84648(12) 0.0272(6) Uani 1 1 d . . . . .
O12 O 0.6924(2) 0.81653(19) 0.02220(13) 0.0311(6) Uani 1 1 d . . . . .
O13 O 0.5938(2) 1.04892(18) 0.12272(14) 0.0320(6) Uani 1 1 d . . . . .
O16 O -0.0880(3) 0.67775(17) 1.00999(13) 0.0328(7) Uani 1 1 d . . . . .
O10 O 0.2285(3) 0.12203(17) 0.39526(14) 0.0336(7) Uani 1 1 d . . . . .
O11 O 0.3261(3) 0.13355(18) 0.17403(14) 0.0349(7) Uani 1 1 d . . . . .
O14 O 0.2778(3) 1.38198(18) 0.63122(14) 0.0370(7) Uani 1 1 d . . . . .
C75 C 0.0816(3) 1.2511(2) 0.76160(17) 0.0208(7) Uani 1 1 d . . . . .
C95 C 0.3160(3) 0.8048(2) 0.59755(17) 0.0224(7) Uani 1 1 d . . . . .
C00G C 0.0646(3) 1.1635(2) 0.78952(17) 0.0189(7) Uani 1 1 d . . . . .
C94 C 0.3760(3) 0.8691(2) 0.55990(17) 0.0219(7) Uani 1 1 d . . . . .
C152 C -0.0376(3) 0.5630(2) 0.66390(17) 0.0227(8) Uani 1 1 d . . . . .
C90 C 0.3471(3) 1.1040(2) 0.60301(18) 0.0208(7) Uani 1 1 d . . . . .
C00K C 0.6639(3) 0.9461(3) 0.15415(18) 0.0238(8) Uani 1 1 d . . . . .
H00K H 0.7107 0.9873 0.1885 0.029 Uiso 1 1 calc R . . . .
C71 C 0.0374(3) 1.0793(2) 0.87937(17) 0.0217(7) Uani 1 1 d . . . . .
H71 H 0.0296 1.0772 0.9232 0.026 Uiso 1 1 calc R . . . .
C00M C 0.1915(3) 0.6943(2) 0.42297(16) 0.0199(7) Uani 1 1 d . . . . .
C146 C 0.1981(3) 0.7825(2) 0.42433(17) 0.0204(7) Uani 1 1 d . . . . .
C77 C 0.1966(3) 1.3141(2) 0.77892(17) 0.0205(7) Uani 1 1 d . . . . .
H77 H 0.2220 1.3372 0.8224 0.025 Uiso 1 1 calc R . . . .
C69 C 0.0090(3) 0.9168(2) 0.86925(17) 0.0203(7) Uani 1 1 d . . . . .
C00Q C 0.1288(3) 0.6413(2) 0.46412(17) 0.0204(7) Uani 1 1 d . . . . .
H00Q H 0.1090 0.5784 0.4579 0.024 Uiso 1 1 calc R . . . .
C86 C 0.3316(3) 1.1617(2) 0.56132(18) 0.0237(8) Uani 1 1 d . . . . .
H86 H 0.3422 1.1541 0.5181 0.028 Uiso 1 1 calc R . . . .
C147 C 0.1646(3) 0.8214(2) 0.47467(17) 0.0225(7) Uani 1 1 d . . . . .
H147 H 0.1698 0.8812 0.4750 0.027 Uiso 1 1 calc R . . . .
C60 C -0.2181(3) 0.5338(2) 0.86587(17) 0.0215(7) Uani 1 1 d . . . . .
H60 H -0.2895 0.5039 0.8458 0.026 Uiso 1 1 calc R . . . .
C93 C 0.3780(3) 0.9582(2) 0.56983(18) 0.0216(7) Uani 1 1 d . . . . .
C155 C 0.0604(3) 1.0875(2) 0.75186(17) 0.0223(7) Uani 1 1 d . . . . .
H155 H 0.0687 1.0899 0.7081 0.027 Uiso 1 1 calc R . . . .
C00W C 0.2667(3) 0.6638(2) 0.38908(17) 0.0233(8) Uani 1 1 d . . . . .
H00A H 0.2608 0.6747 0.3440 0.028 Uiso 1 1 calc R . . . .
H00B H 0.2457 0.5988 0.3900 0.028 Uiso 1 1 calc R . . . .
C68 C 0.0372(3) 0.8494(2) 0.84268(18) 0.0239(8) Uani 1 1 d . . . . .
H68 H 0.0763 0.8595 0.8075 0.029 Uiso 1 1 calc R . . . .
C98 C 0.3930(3) 0.7517(2) 0.49001(18) 0.0218(7) Uani 1 1 d . . . . .
C101 C -0.0520(3) 0.4744(2) 0.75095(18) 0.0253(8) Uani 1 1 d . . . . .
H101 H -0.0363 0.4298 0.7708 0.030 Uiso 1 1 calc R . . . .
C57 C -0.0338(3) 0.5417(2) 0.89155(17) 0.0225(7) Uani 1 1 d . . . . .
H57 H 0.0175 0.5159 0.8896 0.027 Uiso 1 1 calc R . . . .
C110 C 0.2967(3) 0.2794(2) 0.40124(17) 0.0236(8) Uani 1 1 d . . . . .
C72 C 0.0441(3) 1.0084(2) 0.77798(17) 0.0214(7) Uani 1 1 d . . . . .
H72 H 0.0416 0.9576 0.7516 0.026 Uiso 1 1 calc R . . . .
C143 C 0.3740(3) 0.8957(2) 0.28914(17) 0.0225(7) Uani 1 1 d . . . . .
C149 C 0.0945(3) 0.6796(2) 0.51456(17) 0.0229(7) Uani 1 1 d . . . . .
C154 C -0.1104(3) 0.5159(2) 0.78004(17) 0.0218(7) Uani 1 1 d . . . . .
C58 C -0.0105(3) 0.6135(2) 0.93308(18) 0.0232(8) Uani 1 1 d . . . . .
H58 H 0.0575 0.6374 0.9581 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2344(3) 0.8210(2) 0.63461(17) 0.0247(8) Uani 1 1 d . . . . .
H44A H 0.2690 0.8790 0.6621 0.030 Uiso 1 1 calc R . . . .
H44B H 0.2086 0.7735 0.6625 0.030 Uiso 1 1 calc R . . . .
C106 C 0.3388(3) 0.6001(2) 0.51982(18) 0.0253(8) Uani 1 1 d . . . . .
C019 C -0.1366(3) 0.4986(2) 0.84735(17) 0.0216(7) Uani 1 1 d . . . . .
C70 C 0.0313(3) 1.0019(2) 0.84180(17) 0.0199(7) Uani 1 1 d . . . . .
C78 C 0.0483(3) 1.2362(2) 0.69084(18) 0.0233(7) Uani 1 1 d . . . . .
H78 H -0.0254 1.2070 0.6755 0.028 Uiso 1 1 calc R . . . .
C96 C 0.3175(3) 0.7207(2) 0.58860(17) 0.0228(7) Uani 1 1 d . . . . .
H96 H 0.2928 0.6809 0.6193 0.027 Uiso 1 1 calc R . . . .
C73 C 0.0544(3) 1.1581(2) 0.85369(17) 0.0225(7) Uani 1 1 d . . . . .
H73 H 0.0592 1.2095 0.8803 0.027 Uiso 1 1 calc R . . . .
C99 C 0.4130(3) 0.8406(2) 0.50675(18) 0.0234(8) Uani 1 1 d . . . . .
H99 H 0.4529 0.8837 0.4815 0.028 Uiso 1 1 calc R . . . .
C01F C -0.0853(3) 0.6594(2) 0.94294(17) 0.0236(8) Uani 1 1 d . . . . .
C148 C 0.1239(3) 0.7733(2) 0.52419(17) 0.0216(7) Uani 1 1 d . . . . .
C85 C 0.3013(3) 1.2292(3) 0.58253(18) 0.0261(8) Uani 1 1 d . . . . .
H85 H 0.2923 1.2684 0.5539 0.031 Uiso 1 1 calc R . . . .
C97 C 0.3543(3) 0.6924(2) 0.53551(18) 0.0232(8) Uani 1 1 d . . . . .
C144 C 0.3128(3) 0.8695(2) 0.34031(18) 0.0248(8) Uani 1 1 d . . . . .
C61 C -0.1956(3) 0.6042(2) 0.90870(18) 0.0232(8) Uani 1 1 d . . . . .
H61 H -0.2522 0.6210 0.9184 0.028 Uiso 1 1 calc R . . . .
C103 C -0.0160(3) 0.4968(2) 0.69327(18) 0.0252(8) Uani 1 1 d . . . . .
H103 H 0.0232 0.4672 0.6738 0.030 Uiso 1 1 calc R . . . .
C114 C 0.2051(3) 0.1889(2) 0.29988(18) 0.0225(7) Uani 1 1 d . . . . .
H114 H 0.1344 0.1815 0.3053 0.027 Uiso 1 1 calc R . . . .
C109 C 0.2132(3) 0.2852(3) 0.43132(18) 0.0263(8) Uani 1 1 d . . . . .
H109 H 0.1490 0.2338 0.4288 0.032 Uiso 1 1 calc R . . . .
C80 C 0.2640(3) 1.3390(2) 0.73676(18) 0.0244(8) Uani 1 1 d . . . . .
H80 H 0.3351 1.3792 0.7517 0.029 Uiso 1 1 calc R . . . .
C84 C 0.3039(3) 1.1866(3) 0.68800(18) 0.0261(8) Uani 1 1 d . . . . .
H84 H 0.2964 1.1960 0.7316 0.031 Uiso 1 1 calc R . . . .
C92 C 0.3691(3) 1.0273(2) 0.58226(18) 0.0219(7) Uani 1 1 d . . . . .
C01R C 0.2571(3) 0.8353(2) 0.37931(18) 0.0244(8) Uani 1 1 d . . . . .
C01S C 0.3863(3) 0.7149(2) 0.42130(18) 0.0232(8) Uani 1 1 d . . . . .
H01A H 0.4234 0.6734 0.4196 0.028 Uiso 1 1 calc R . . . .
H01B H 0.4229 0.7648 0.3971 0.028 Uiso 1 1 calc R . . . .
C111 C 0.3913(3) 0.3542(3) 0.40685(19) 0.0279(8) Uani 1 1 d . . . . .
H111 H 0.4499 0.3502 0.3883 0.033 Uiso 1 1 calc R . . . .
C136 C 0.5327(3) 0.8315(3) 0.04685(18) 0.0264(8) Uani 1 1 d . . . . .
H136 H 0.4901 0.7946 0.0095 0.032 Uiso 1 1 calc R . . . .
C01V C 0.4533(3) 0.9809(2) 0.28983(17) 0.0223(7) Uani 1 1 d . . . . .
H01V H 0.4665 1.0256 0.3247 0.027 Uiso 1 1 calc R . . . .
C81 C 0.2350(3) 1.3074(2) 0.66651(18) 0.0250(8) Uani 1 1 d . . . . .
C128 C 0.5001(3) 0.6209(3) 0.16475(19) 0.0284(8) Uani 1 1 d . . . . .
H128 H 0.4601 0.6105 0.1995 0.034 Uiso 1 1 calc R . . . .
C112 C 0.4009(3) 0.4348(3) 0.43933(19) 0.0291(8) Uani 1 1 d . . . . .
H112 H 0.4654 0.4860 0.4419 0.035 Uiso 1 1 calc R . . . .
C64 C -0.0475(3) 0.7511(2) 0.91842(18) 0.0236(8) Uani 1 1 d . . . . .
C127 C 0.5207(3) 0.5510(2) 0.13437(19) 0.0251(8) Uani 1 1 d . . . . .
C102 C -0.1359(3) 0.5786(2) 0.74923(18) 0.0248(8) Uani 1 1 d . . . . .
H102 H -0.1784 0.6058 0.7677 0.030 Uiso 1 1 calc R . . . .
C87 C 0.3349(3) 1.1191(3) 0.66691(18) 0.0270(8) Uani 1 1 d . . . . .
H87 H 0.3482 1.0823 0.6962 0.032 Uiso 1 1 calc R . . . .
C151 C 0.0448(3) 0.6281(2) 0.56304(18) 0.0243(8) Uani 1 1 d . . . . .
C116 C 0.2315(3) 0.1944(2) 0.24161(19) 0.0257(8) Uani 1 1 d . . . . .
H116 H 0.1799 0.1936 0.2082 0.031 Uiso 1 1 calc R . . . .
C83 C 0.2837(3) 1.2409(2) 0.64567(17) 0.0223(7) Uani 1 1 d . . . . .
C79 C 0.1157(3) 1.2614(2) 0.64869(18) 0.0256(8) Uani 1 1 d . . . . .
H79 H 0.0875 1.2500 0.6049 0.031 Uiso 1 1 calc R . . . .
C67 C -0.0481(3) 0.8989(2) 0.92139(18) 0.0243(8) Uani 1 1 d . . . . .
H67 H -0.0682 0.9437 0.9406 0.029 Uiso 1 1 calc R . . . .
C028 C 0.3540(3) 0.8318(2) 0.23639(19) 0.0270(8) Uani 1 1 d . . . . .
H028 H 0.3007 0.7736 0.2355 0.032 Uiso 1 1 calc R . . . .
C108 C 0.2224(3) 0.3650(2) 0.46498(18) 0.0256(8) Uani 1 1 d . . . . .
H108 H 0.1651 0.3678 0.4856 0.031 Uiso 1 1 calc R . . . .
C130 C 0.5369(3) 0.7048(3) 0.14499(19) 0.0293(8) Uani 1 1 d . . . . .
H130 H 0.5232 0.7515 0.1669 0.035 Uiso 1 1 calc R . . . .
C65 C -0.0759(3) 0.8179(2) 0.94545(18) 0.0264(8) Uani 1 1 d . . . . .
H65 H -0.1147 0.8078 0.9807 0.032 Uiso 1 1 calc R . . . .
C141 C 0.5129(3) 1.0004(2) 0.23944(18) 0.0233(8) Uani 1 1 d . . . . .
H141 H 0.5682 1.0578 0.2409 0.028 Uiso 1 1 calc R . . . .
C120 C 0.3389(3) 0.2018(2) 0.22521(18) 0.0266(8) Uani 1 1 d . . . . .
C02E C 0.4925(3) 0.9367(2) 0.18688(17) 0.0225(7) Uani 1 1 d . . . . .
C02F C 0.6930(3) 0.8844(3) 0.12837(19) 0.0266(8) Uani 1 1 d . . . . .
H02F H 0.7587 0.8830 0.1459 0.032 Uiso 1 1 calc R . . . .
C115 C 0.3820(3) 0.1908(2) 0.34071(19) 0.0271(8) Uani 1 1 d . . . . .
H115 H 0.4306 0.1853 0.3734 0.033 Uiso 1 1 calc R . . . .
C150 C 0.0059(3) 0.5942(2) 0.60734(18) 0.0249(8) Uani 1 1 d . . . . .
C138 C 0.5618(3) 0.9559(3) 0.13292(18) 0.0252(8) Uani 1 1 d . . . . .
C121 C 0.3925(3) 0.2920(2) 0.20028(19) 0.0263(8) Uani 1 1 d . . . . .
C117 C 0.4089(3) 0.1954(2) 0.2823(2) 0.0276(8) Uani 1 1 d . . . . .
H117 H 0.4762 0.1946 0.2760 0.033 Uiso 1 1 calc R . . . .
C137 C 0.5035(3) 0.8937(3) 0.07277(18) 0.0277(8) Uani 1 1 d . . . . .
H137 H 0.4423 0.8996 0.0524 0.033 Uiso 1 1 calc R . . . .
C153 C -0.1000(3) 0.6020(2) 0.69174(18) 0.0274(8) Uani 1 1 d . . . . .
H153 H -0.1181 0.6449 0.6712 0.033 Uiso 1 1 calc R . . . .
C107 C 0.3268(3) 0.5270(2) 0.49865(18) 0.0274(8) Uani 1 1 d . . . . .
C66 C 0.0093(3) 0.7675(2) 0.86647(18) 0.0253(8) Uani 1 1 d . . . . .
H66 H 0.0291 0.7225 0.8473 0.030 Uiso 1 1 calc R . . . .
C45 C 0.1359(3) 0.8220(2) 0.58969(18) 0.0260(8) Uani 1 1 d . . . . .
H45A H 0.0702 0.7934 0.6090 0.031 Uiso 1 1 calc R . . . .
H45B H 0.1456 0.8847 0.5859 0.031 Uiso 1 1 calc R . . . .
C132 C 0.5939(3) 0.7219(3) 0.09328(18) 0.0258(8) Uani 1 1 d . . . . .
C133 C 0.6285(3) 0.8157(3) 0.07272(18) 0.0262(8) Uani 1 1 d . . . . .
C126 C 0.4809(3) 0.4612(3) 0.15743(19) 0.0282(8) Uani 1 1 d . . . . .
C113 C 0.3163(3) 0.4409(2) 0.46828(18) 0.0270(8) Uani 1 1 d . . . . .
C02U C 0.2796(3) 0.1936(2) 0.35819(18) 0.0239(8) Uani 1 1 d . . . . .
C62 C -0.2024(4) 0.3733(3) 0.9069(2) 0.0325(9) Uani 1 1 d . . . . .
H62A H -0.2149 0.3098 0.9054 0.049 Uiso 1 1 calc GR . . . .
H62B H -0.2665 0.3818 0.9168 0.049 Uiso 1 1 calc GR . . . .
H62C H -0.1427 0.4082 0.9399 0.049 Uiso 1 1 calc GR . . . .
C122 C 0.4161(4) 0.3703(3) 0.24085(19) 0.0310(9) Uani 1 1 d . . . . .
H122 H 0.4016 0.3664 0.2836 0.037 Uiso 1 1 calc R . . . .
C123 C 0.4157(3) 0.2992(3) 0.13810(19) 0.0297(9) Uani 1 1 d . . . . .
H123 H 0.4019 0.2469 0.1097 0.036 Uiso 1 1 calc R . . . .
C131 C 0.6161(3) 0.6537(3) 0.06314(19) 0.0286(8) Uani 1 1 d . . . . .
H131 H 0.6562 0.6646 0.0284 0.034 Uiso 1 1 calc R . . . .
C63 C -0.1287(4) 0.5993(3) 1.0412(2) 0.0353(10) Uani 1 1 d . . . . .
H63A H -0.2046 0.5667 1.0259 0.053 Uiso 1 1 calc GR . . . .
H63B H -0.1190 0.6167 1.0873 0.053 Uiso 1 1 calc GR . . . .
H63C H -0.0902 0.5609 1.0319 0.053 Uiso 1 1 calc GR . . . .
C125 C 0.4591(3) 0.3829(3) 0.11745(19) 0.0296(9) Uani 1 1 d . . . . .
H125 H 0.4742 0.3866 0.0749 0.036 Uiso 1 1 calc R . . . .
C76 C -0.0883(3) 1.2501(3) 0.7861(2) 0.0332(9) Uani 1 1 d . . . . .
H76A H -0.1176 1.2482 0.7419 0.050 Uiso 1 1 calc GR . . . .
H76B H -0.1189 1.2811 0.8146 0.050 Uiso 1 1 calc GR . . . .
H76C H -0.1059 1.1890 0.7965 0.050 Uiso 1 1 calc GR . . . .
C124 C 0.4601(4) 0.4536(3) 0.2204(2) 0.0325(9) Uani 1 1 d . . . . .
H124 H 0.4764 0.5059 0.2492 0.039 Uiso 1 1 calc R . . . .
C142 C 0.4108(3) 0.8524(3) 0.18571(19) 0.0269(8) Uani 1 1 d . . . . .
H142 H 0.3943 0.8090 0.1496 0.032 Uiso 1 1 calc R . . . .
C140 C 0.7312(4) 0.8997(3) -0.0029(2) 0.0328(9) Uani 1 1 d . . . . .
H14A H 0.7582 0.8920 -0.0430 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.7889 0.9438 0.0276 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.6734 0.9206 -0.0105 0.049 Uiso 1 1 calc GR . . . .
C129 C 0.5797(3) 0.5690(3) 0.08359(19) 0.0294(8) Uani 1 1 d . . . . .
H129 H 0.5956 0.5229 0.0625 0.035 Uiso 1 1 calc R . . . .
C119 C 0.2680(4) 0.0449(3) 0.1868(2) 0.0346(10) Uani 1 1 d . . . . .
H11A H 0.2734 0.0022 0.1537 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.1931 0.0354 0.1873 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.2974 0.0360 0.2283 0.052 Uiso 1 1 calc GR . . . .
C118 C 0.2040(4) 0.0345(3) 0.3633(2) 0.0411(11) Uani 1 1 d . . . . .
H11D H 0.1607 0.0266 0.3222 0.062 Uiso 1 1 calc GR . . . .
H11E H 0.1644 -0.0105 0.3895 0.062 Uiso 1 1 calc GR . . . .
H11F H 0.2702 0.0275 0.3564 0.062 Uiso 1 1 calc GR . . . .
C82 C 0.2332(6) 1.4471(3) 0.6404(3) 0.0573(17) Uani 1 1 d . . . . .
H82A H 0.1584 1.4219 0.6212 0.086 Uiso 1 1 calc GR . . . .
H82B H 0.2726 1.4997 0.6203 0.086 Uiso 1 1 calc GR . . . .
H82C H 0.2377 1.4646 0.6861 0.086 Uiso 1 1 calc GR . . . .
C139 C 0.5096(4) 1.0760(4) 0.1039(3) 0.0473(12) Uani 1 1 d . . . . .
H13A H 0.4792 1.0507 0.0598 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.5371 1.1414 0.1074 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.4543 1.0545 0.1317 0.071 Uiso 1 1 calc GR . . . .


_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
O15 C75 1.447(4) . ?
O15 C76 1.432(5) . ?
O17 C019 1.449(4) . ?
O17 C62 1.431(4) . ?
O12 C133 1.447(4) . ?
O12 C140 1.423(5) . ?
O13 C138 1.450(4) . ?
O13 C139 1.420(6) . ?
O16 C01F 1.441(4) . ?
O16 C63 1.430(4) . ?
O10 C02U 1.449(4) . ?
O10 C118 1.432(5) . ?
O11 C120 1.441(4) . ?
O11 C119 1.422(5) . ?
O14 C81 1.439(4) . ?
O14 C82 1.423(5) . ?
C75 C00G 1.534(5) . ?
C75 C77 1.509(5) . ?
C75 C78 1.503(5) . ?
C95 C94 1.420(5) . ?
C95 C44 1.517(5) . ?
C95 C96 1.377(5) . ?
C00G C155 1.400(5) . ?
C00G C73 1.392(5) . ?
C94 C93 1.440(5) . ?
C94 C99 1.399(5) . ?
C152 C103 1.398(5) . ?
C152 C150 1.437(5) . ?
C152 C153 1.391(5) . ?
C90 C86 1.400(5) . ?
C90 C92 1.441(5) . ?
C90 C87 1.399(5) . ?
C00K C02F 1.317(6) . ?
C00K C138 1.499(5) . ?
C71 C70 1.409(5) . ?
C71 C73 1.382(5) . ?
C00M C146 1.402(5) . ?
C00M C00Q 1.396(5) . ?
C00M C00W 1.518(5) . ?
C146 C147 1.403(5) . ?
C146 C01R 1.435(5) . ?
C77 C80 1.324(5) . ?
C69 C68 1.394(5) . ?
C69 C70 1.482(5) . ?
C69 C67 1.404(5) . ?
C00Q C149 1.406(5) . ?
C86 C85 1.375(5) . ?
C147 C148 1.394(5) . ?
C60 C019 1.507(5) . ?
C60 C61 1.325(5) . ?
C93 C92 1.190(5) . ?
C155 C72 1.392(5) . ?
C00W C01S 1.584(5) . ?
C68 C66 1.392(5) . ?
C98 C99 1.379(5) . ?
C98 C97 1.416(5) . ?
C98 C01S 1.516(5) . ?
C101 C154 1.388(5) . ?
C101 C103 1.389(5) . ?
C57 C58 1.324(5) . ?
C57 C019 1.502(5) . ?
C110 C109 1.393(6) . ?
C110 C111 1.388(6) . ?
C110 C02U 1.536(5) . ?
C72 C70 1.392(5) . ?
C143 C144 1.430(5) . ?
C143 C01V 1.399(5) . ?
C143 C028 1.400(5) . ?
C149 C148 1.416(5) . ?
C149 C151 1.438(5) . ?
C154 C019 1.531(5) . ?
C154 C102 1.388(5) . ?
C58 C01F 1.502(5) . ?
C44 C45 1.585(6) . ?
C106 C97 1.444(5) . ?
C106 C107 1.185(5) . ?
C78 C79 1.324(6) . ?
C96 C97 1.395(5) . ?
C01F C61 1.509(6) . ?
C01F C64 1.536(5) . ?
C148 C45 1.511(5) . ?
C85 C83 1.398(5) . ?
C144 C01R 1.205(5) . ?
C114 C116 1.324(6) . ?
C114 C02U 1.508(5) . ?
C109 C108 1.390(5) . ?
C80 C81 1.506(5) . ?
C84 C87 1.381(5) . ?
C84 C83 1.391(5) . ?
C111 C112 1.389(5) . ?
C136 C137 1.325(6) . ?
C136 C133 1.495(6) . ?
C01V C141 1.393(5) . ?
C81 C83 1.533(5) . ?
C81 C79 1.512(6) . ?
C128 C127 1.400(6) . ?
C128 C130 1.380(6) . ?
C112 C113 1.396(6) . ?
C64 C65 1.391(5) . ?
C64 C66 1.397(5) . ?
C127 C126 1.495(5) . ?
C127 C129 1.394(5) . ?
C102 C153 1.388(5) . ?
C151 C150 1.196(5) . ?
C116 C120 1.508(6) . ?
C67 C65 1.382(5) . ?
C028 C142 1.378(5) . ?
C108 C113 1.397(6) . ?
C130 C132 1.394(5) . ?
C141 C02E 1.394(5) . ?
C120 C121 1.536(5) . ?
C120 C117 1.509(6) . ?
C02E C138 1.535(5) . ?
C02E C142 1.400(5) . ?
C02F C133 1.509(6) . ?
C115 C117 1.329(6) . ?
C115 C02U 1.503(6) . ?
C138 C137 1.513(6) . ?
C121 C122 1.391(5) . ?
C121 C123 1.393(6) . ?
C107 C113 1.446(5) . ?
C132 C133 1.532(5) . ?
C132 C131 1.386(6) . ?
C126 C125 1.391(6) . ?
C126 C124 1.400(6) . ?
C122 C124 1.385(6) . ?
C123 C125 1.390(6) . ?
C131 C129 1.398(6) . ?

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
C76 O15 C75 115.1(3) . . ?
C62 O17 C019 113.7(3) . . ?
C140 O12 C133 113.4(3) . . ?
C139 O13 C138 115.6(3) . . ?
C63 O16 C01F 113.9(3) . . ?
C118 O10 C02U 113.9(3) . . ?
C119 O11 C120 114.2(3) . . ?
C82 O14 C81 113.6(3) . . ?
O15 C75 C00G 109.2(3) . . ?
O15 C75 C77 103.3(3) . . ?
O15 C75 C78 111.2(3) . . ?
C77 C75 C00G 109.0(3) . . ?
C78 C75 C00G 112.3(3) . . ?
C78 C75 C77 111.4(3) . . ?
C94 C95 C44 120.9(3) . . ?
C96 C95 C94 117.4(3) . . ?
C96 C95 C44 120.2(3) . . ?
C155 C00G C75 121.4(3) . . ?
C73 C00G C75 120.4(3) . . ?
C73 C00G C155 118.2(3) . . ?
C95 C94 C93 118.3(3) . . ?
C99 C94 C95 119.2(3) . . ?
C99 C94 C93 121.3(3) . . ?
C103 C152 C150 122.0(4) . . ?
C153 C152 C103 118.8(3) . . ?
C153 C152 C150 119.1(3) . . ?
C86 C90 C92 122.8(3) . . ?
C86 C90 C87 118.3(3) . . ?
C87 C90 C92 118.7(3) . . ?
C02F C00K C138 124.4(4) . . ?
C73 C71 C70 121.3(3) . . ?
C146 C00M C00W 121.2(3) . . ?
C00Q C00M C146 117.3(3) . . ?
C00Q C00M C00W 120.3(3) . . ?
C00M C146 C01R 117.2(3) . . ?
C147 C146 C00M 120.6(3) . . ?
C147 C146 C01R 121.3(3) . . ?
C80 C77 C75 123.5(3) . . ?
C68 C69 C70 122.3(3) . . ?
C68 C69 C67 117.2(3) . . ?
C67 C69 C70 120.4(3) . . ?
C00M C00Q C149 120.9(3) . . ?
C85 C86 C90 120.4(3) . . ?
C148 C147 C146 120.8(3) . . ?
C61 C60 C019 123.5(4) . . ?
C92 C93 C94 171.7(4) . . ?
C72 C155 C00G 120.5(3) . . ?
C00M C00W C01S 111.6(3) . . ?
C66 C68 C69 121.5(3) . . ?
C99 C98 C97 117.3(3) . . ?
C99 C98 C01S 121.0(3) . . ?
C97 C98 C01S 120.0(3) . . ?
C103 C101 C154 121.2(3) . . ?
C58 C57 C019 123.9(3) . . ?
C109 C110 C02U 119.7(3) . . ?
C111 C110 C109 118.9(3) . . ?
C111 C110 C02U 121.2(3) . . ?
C155 C72 C70 121.5(3) . . ?
C01V C143 C144 123.3(3) . . ?
C01V C143 C028 118.9(3) . . ?
C028 C143 C144 117.8(3) . . ?
C00Q C149 C148 119.9(3) . . ?
C00Q C149 C151 121.3(3) . . ?
C148 C149 C151 118.0(3) . . ?
C101 C154 C019 119.8(3) . . ?
C102 C154 C101 118.6(3) . . ?
C102 C154 C019 121.3(3) . . ?
C57 C58 C01F 123.8(4) . . ?
C95 C44 C45 112.6(3) . . ?
C107 C106 C97 171.1(4) . . ?
O17 C019 C60 110.1(3) . . ?
O17 C019 C57 110.3(3) . . ?
O17 C019 C154 105.6(3) . . ?
C60 C019 C154 112.2(3) . . ?
C57 C019 C60 111.5(3) . . ?
C57 C019 C154 107.0(3) . . ?
C71 C70 C69 120.8(3) . . ?
C72 C70 C71 117.3(3) . . ?
C72 C70 C69 121.8(3) . . ?
C79 C78 C75 123.9(4) . . ?
C95 C96 C97 121.6(3) . . ?
C71 C73 C00G 121.1(3) . . ?
C98 C99 C94 121.7(3) . . ?
O16 C01F C58 110.0(3) . . ?
O16 C01F C61 110.8(3) . . ?
O16 C01F C64 105.2(3) . . ?
C58 C01F C61 111.2(3) . . ?
C58 C01F C64 111.8(3) . . ?
C61 C01F C64 107.6(3) . . ?
C147 C148 C149 117.3(3) . . ?
C147 C148 C45 119.8(3) . . ?
C149 C148 C45 121.3(3) . . ?
C86 C85 C83 120.9(3) . . ?
C98 C97 C106 117.7(3) . . ?
C96 C97 C98 119.7(3) . . ?
C96 C97 C106 121.8(3) . . ?
C01R C144 C143 170.7(4) . . ?
C60 C61 C01F 123.9(3) . . ?
C101 C103 C152 119.9(4) . . ?
C116 C114 C02U 124.4(4) . . ?
C108 C109 C110 121.0(4) . . ?
C77 C80 C81 124.0(4) . . ?
C87 C84 C83 120.3(3) . . ?
C93 C92 C90 171.7(4) . . ?
C144 C01R C146 169.9(4) . . ?
C98 C01S C00W 111.7(3) . . ?
C110 C111 C112 120.6(4) . . ?
C137 C136 C133 124.0(4) . . ?
C141 C01V C143 120.0(3) . . ?
O14 C81 C80 109.7(3) . . ?
O14 C81 C83 106.1(3) . . ?
O14 C81 C79 110.6(3) . . ?
C80 C81 C83 111.7(3) . . ?
C80 C81 C79 111.1(3) . . ?
C79 C81 C83 107.6(3) . . ?
C130 C128 C127 121.0(4) . . ?
C111 C112 C113 120.3(4) . . ?
C65 C64 C01F 119.8(3) . . ?
C65 C64 C66 118.6(3) . . ?
C66 C64 C01F 121.4(3) . . ?
C128 C127 C126 119.8(3) . . ?
C129 C127 C128 117.8(3) . . ?
C129 C127 C126 122.4(4) . . ?
C153 C102 C154 120.8(4) . . ?
C84 C87 C90 121.1(3) . . ?
C150 C151 C149 172.7(4) . . ?
C114 C116 C120 123.8(4) . . ?
C85 C83 C81 120.5(3) . . ?
C84 C83 C85 118.8(3) . . ?
C84 C83 C81 120.6(3) . . ?
C78 C79 C81 123.6(4) . . ?
C65 C67 C69 121.7(3) . . ?
C142 C028 C143 120.7(3) . . ?
C109 C108 C113 119.7(4) . . ?
C128 C130 C132 120.9(4) . . ?
C67 C65 C64 120.6(3) . . ?
C01V C141 C02E 120.9(3) . . ?
O11 C120 C116 110.0(3) . . ?
O11 C120 C121 106.6(3) . . ?
O11 C120 C117 110.4(3) . . ?
C116 C120 C121 108.4(3) . . ?
C116 C120 C117 111.6(3) . . ?
C117 C120 C121 109.7(3) . . ?
C141 C02E C138 121.2(3) . . ?
C141 C02E C142 118.6(3) . . ?
C142 C02E C138 120.1(3) . . ?
C00K C02F C133 124.0(4) . . ?
C117 C115 C02U 124.1(4) . . ?
C151 C150 C152 173.9(4) . . ?
O13 C138 C00K 104.7(3) . . ?
O13 C138 C02E 109.7(3) . . ?
O13 C138 C137 111.6(3) . . ?
C00K C138 C02E 108.8(3) . . ?
C00K C138 C137 111.2(3) . . ?
C137 C138 C02E 110.7(3) . . ?
C122 C121 C120 118.7(3) . . ?
C122 C121 C123 118.3(4) . . ?
C123 C121 C120 122.9(3) . . ?
C115 C117 C120 124.0(4) . . ?
C136 C137 C138 124.0(4) . . ?
C102 C153 C152 120.5(4) . . ?
C106 C107 C113 175.2(4) . . ?
C68 C66 C64 120.4(3) . . ?
C148 C45 C44 111.6(3) . . ?
C130 C132 C133 117.8(3) . . ?
C131 C132 C130 118.7(4) . . ?
C131 C132 C133 123.5(3) . . ?
O12 C133 C136 108.9(3) . . ?
O12 C133 C02F 110.8(3) . . ?
O12 C133 C132 105.9(3) . . ?
C136 C133 C02F 111.7(3) . . ?
C136 C133 C132 109.7(3) . . ?
C02F C133 C132 109.6(3) . . ?
C125 C126 C127 122.1(4) . . ?
C125 C126 C124 117.7(4) . . ?
C124 C126 C127 120.2(4) . . ?
C112 C113 C108 119.4(3) . . ?
C112 C113 C107 118.8(4) . . ?
C108 C113 C107 121.7(4) . . ?
O10 C02U C110 104.5(3) . . ?
O10 C02U C114 110.4(3) . . ?
O10 C02U C115 110.8(3) . . ?
C114 C02U C110 106.9(3) . . ?
C115 C02U C110 112.6(3) . . ?
C115 C02U C114 111.3(3) . . ?
C124 C122 C121 121.5(4) . . ?
C125 C123 C121 120.1(4) . . ?
C132 C131 C129 120.3(4) . . ?
C123 C125 C126 121.8(4) . . ?
C122 C124 C126 120.5(4) . . ?
C028 C142 C02E 120.7(4) . . ?
C127 C129 C131 121.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 C75 C00G C155 147.3(3) . . . . ?
O15 C75 C00G C73 -33.6(5) . . . . ?
O15 C75 C77 C80 -131.5(4) . . . . ?
O15 C75 C78 C79 126.4(4) . . . . ?
O13 C138 C137 C136 124.0(4) . . . . ?
O16 C01F C61 C60 -134.9(4) . . . . ?
O16 C01F C64 C65 -33.4(5) . . . . ?
O16 C01F C64 C66 150.9(4) . . . . ?
O11 C120 C121 C122 -179.0(4) . . . . ?
O11 C120 C121 C123 3.1(5) . . . . ?
O11 C120 C117 C115 -127.5(4) . . . . ?
O14 C81 C83 C85 -36.5(5) . . . . ?
O14 C81 C83 C84 148.2(4) . . . . ?
O14 C81 C79 C78 -135.0(4) . . . . ?
C75 C00G C155 C72 -179.5(3) . . . . ?
C75 C00G C73 C71 179.0(3) . . . . ?
C75 C77 C80 C81 -0.3(6) . . . . ?
C75 C78 C79 C81 0.9(6) . . . . ?
C95 C94 C99 C98 -0.2(6) . . . . ?
C95 C44 C45 C148 21.8(4) . . . . ?
C95 C96 C97 C98 1.1(6) . . . . ?
C95 C96 C97 C106 -168.8(4) . . . . ?
C00G C75 C77 C80 112.5(4) . . . . ?
C00G C75 C78 C79 -111.0(4) . . . . ?
C00G C155 C72 C70 0.1(6) . . . . ?
C94 C95 C44 C45 66.9(4) . . . . ?
C94 C95 C96 C97 -14.8(6) . . . . ?
C90 C86 C85 C83 -1.0(6) . . . . ?
C00K C02F C133 O12 126.7(4) . . . . ?
C00K C02F C133 C136 5.1(5) . . . . ?
C00K C02F C133 C132 -116.8(4) . . . . ?
C00K C138 C137 C136 7.5(5) . . . . ?
C00M C146 C147 C148 -0.3(6) . . . . ?
C00M C146 C01R C144 -15(3) . . . . ?
C00M C00Q C149 C148 -0.1(6) . . . . ?
C00M C00Q C149 C151 -169.9(4) . . . . ?
C00M C00W C01S C98 22.8(4) . . . . ?
C146 C00M C00Q C149 -14.5(5) . . . . ?
C146 C00M C00W C01S 64.1(4) . . . . ?
C146 C147 C148 C149 -14.4(6) . . . . ?
C146 C147 C148 C45 151.4(4) . . . . ?
C77 C75 C00G C155 -100.5(4) . . . . ?
C77 C75 C00G C73 78.6(4) . . . . ?
C77 C75 C78 C79 11.7(5) . . . . ?
C77 C80 C81 O14 135.3(4) . . . . ?
C77 C80 C81 C83 -107.4(4) . . . . ?
C77 C80 C81 C79 12.7(5) . . . . ?
C69 C68 C66 C64 -0.4(6) . . . . ?
C69 C67 C65 C64 0.1(6) . . . . ?
C00Q C00M C146 C147 14.7(5) . . . . ?
C00Q C00M C146 C01R -176.3(3) . . . . ?
C00Q C00M C00W C01S -103.0(4) . . . . ?
C00Q C149 C148 C147 14.6(6) . . . . ?
C00Q C149 C148 C45 -151.0(4) . . . . ?
C86 C90 C87 C84 2.8(6) . . . . ?
C86 C85 C83 C84 4.1(6) . . . . ?
C86 C85 C83 C81 -171.3(4) . . . . ?
C147 C146 C01R C144 154(2) . . . . ?
C147 C148 C45 C44 -97.6(4) . . . . ?
C93 C94 C99 C98 -167.2(4) . . . . ?
C155 C00G C73 C71 -1.9(6) . . . . ?
C155 C72 C70 C71 -1.1(6) . . . . ?
C155 C72 C70 C69 177.2(4) . . . . ?
C00W C00M C146 C147 -152.7(4) . . . . ?
C00W C00M C146 C01R 16.3(5) . . . . ?
C00W C00M C00Q C149 153.1(4) . . . . ?
C68 C69 C70 C71 -157.6(4) . . . . ?
C68 C69 C70 C72 24.2(6) . . . . ?
C68 C69 C67 C65 -0.2(6) . . . . ?
C101 C154 C019 O17 -48.5(5) . . . . ?
C101 C154 C019 C60 -168.4(3) . . . . ?
C101 C154 C019 C57 69.0(4) . . . . ?
C101 C154 C102 C153 -2.6(6) . . . . ?
C57 C58 C01F O16 133.4(4) . . . . ?
C57 C58 C01F C61 10.3(5) . . . . ?
C57 C58 C01F C64 -110.0(4) . . . . ?
C110 C109 C108 C113 0.7(6) . . . . ?
C110 C111 C112 C113 1.7(6) . . . . ?
C143 C01V C141 C02E 2.1(6) . . . . ?
C143 C028 C142 C02E 2.4(6) . . . . ?
C149 C148 C45 C44 67.7(4) . . . . ?
C154 C101 C103 C152 0.7(6) . . . . ?
C154 C102 C153 C152 0.0(6) . . . . ?
C58 C57 C019 O17 -135.3(4) . . . . ?
C58 C57 C019 C60 -12.7(5) . . . . ?
C58 C57 C019 C154 110.3(4) . . . . ?
C58 C01F C61 C60 -12.2(5) . . . . ?
C58 C01F C64 C65 -152.8(4) . . . . ?
C58 C01F C64 C66 31.5(5) . . . . ?
C44 C95 C94 C93 15.4(5) . . . . ?
C44 C95 C94 C99 -152.0(4) . . . . ?
C44 C95 C96 C97 151.7(4) . . . . ?
C019 C60 C61 C01F 1.7(6) . . . . ?
C019 C57 C58 C01F 2.2(6) . . . . ?
C019 C154 C102 C153 171.8(4) . . . . ?
C70 C71 C73 C00G 0.9(6) . . . . ?
C70 C69 C68 C66 -175.6(4) . . . . ?
C70 C69 C67 C65 175.8(4) . . . . ?
C78 C75 C00G C155 23.5(5) . . . . ?
C78 C75 C00G C73 -157.4(3) . . . . ?
C78 C75 C77 C80 -12.0(5) . . . . ?
C96 C95 C94 C93 -178.2(3) . . . . ?
C96 C95 C94 C99 14.3(5) . . . . ?
C96 C95 C44 C45 -99.1(4) . . . . ?
C73 C00G C155 C72 1.4(6) . . . . ?
C73 C71 C70 C69 -177.7(4) . . . . ?
C73 C71 C70 C72 0.6(6) . . . . ?
C99 C98 C97 C106 -176.6(4) . . . . ?
C99 C98 C97 C96 13.1(5) . . . . ?
C99 C98 C01S C00W -100.5(4) . . . . ?
C01F C64 C65 C67 -176.0(4) . . . . ?
C01F C64 C66 C68 176.1(4) . . . . ?
C97 C98 C99 C94 -13.4(6) . . . . ?
C97 C98 C01S C00W 64.3(4) . . . . ?
C144 C143 C01V C141 177.2(4) . . . . ?
C144 C143 C028 C142 -179.5(4) . . . . ?
C61 C60 C019 O17 133.4(4) . . . . ?
C61 C60 C019 C57 10.7(5) . . . . ?
C61 C60 C019 C154 -109.3(4) . . . . ?
C61 C01F C64 C65 84.8(4) . . . . ?
C61 C01F C64 C66 -91.0(4) . . . . ?
C103 C152 C153 C102 3.0(6) . . . . ?
C103 C101 C154 C019 -172.2(4) . . . . ?
C103 C101 C154 C102 2.3(6) . . . . ?
C114 C116 C120 O11 127.0(4) . . . . ?
C114 C116 C120 C121 -116.8(4) . . . . ?
C114 C116 C120 C117 4.1(5) . . . . ?
C109 C110 C111 C112 -3.1(6) . . . . ?
C109 C110 C02U O10 -47.7(4) . . . . ?
C109 C110 C02U C114 69.4(4) . . . . ?
C109 C110 C02U C115 -168.0(3) . . . . ?
C109 C108 C113 C112 -2.0(6) . . . . ?
C109 C108 C113 C107 175.3(4) . . . . ?
C80 C81 C83 C85 -155.9(4) . . . . ?
C80 C81 C83 C84 28.7(5) . . . . ?
C80 C81 C79 C78 -13.0(5) . . . . ?
C92 C90 C86 C85 174.1(4) . . . . ?
C92 C90 C87 C84 -173.9(4) . . . . ?
C01R C146 C147 C148 -168.8(4) . . . . ?
C01S C98 C99 C94 151.8(4) . . . . ?
C01S C98 C97 C106 18.0(5) . . . . ?
C01S C98 C97 C96 -152.3(4) . . . . ?
C111 C110 C109 C108 1.9(6) . . . . ?
C111 C110 C02U O10 137.5(4) . . . . ?
C111 C110 C02U C114 -105.4(4) . . . . ?
C111 C110 C02U C115 17.2(5) . . . . ?
C111 C112 C113 C108 0.9(6) . . . . ?
C111 C112 C113 C107 -176.6(4) . . . . ?
C01V C143 C028 C142 -0.4(6) . . . . ?
C01V C141 C02E C138 -176.6(3) . . . . ?
C01V C141 C02E C142 -0.1(6) . . . . ?
C128 C127 C126 C125 153.2(4) . . . . ?
C128 C127 C126 C124 -24.1(6) . . . . ?
C128 C127 C129 C131 -0.8(6) . . . . ?
C128 C130 C132 C133 177.8(4) . . . . ?
C128 C130 C132 C131 -2.1(6) . . . . ?
C64 C01F C61 C60 110.6(4) . . . . ?
C127 C128 C130 C132 1.4(7) . . . . ?
C127 C126 C125 C123 -175.8(4) . . . . ?
C127 C126 C124 C122 175.3(4) . . . . ?
C102 C154 C019 O17 137.2(4) . . . . ?
C102 C154 C019 C60 17.2(5) . . . . ?
C102 C154 C019 C57 -105.3(4) . . . . ?
C87 C90 C86 C85 -2.4(6) . . . . ?
C87 C84 C83 C85 -3.7(6) . . . . ?
C87 C84 C83 C81 171.7(4) . . . . ?
C151 C149 C148 C147 -175.3(4) . . . . ?
C151 C149 C148 C45 19.1(6) . . . . ?
C116 C114 C02U O10 -132.5(4) . . . . ?
C116 C114 C02U C110 114.5(4) . . . . ?
C116 C114 C02U C115 -8.9(5) . . . . ?
C116 C120 C121 C122 62.6(5) . . . . ?
C116 C120 C121 C123 -115.3(4) . . . . ?
C116 C120 C117 C115 -4.8(5) . . . . ?
C83 C84 C87 C90 0.3(6) . . . . ?
C83 C81 C79 C78 109.6(4) . . . . ?
C79 C81 C83 C85 81.9(4) . . . . ?
C79 C81 C83 C84 -93.5(4) . . . . ?
C67 C69 C68 C66 0.4(6) . . . . ?
C67 C69 C70 C71 26.5(5) . . . . ?
C67 C69 C70 C72 -151.7(4) . . . . ?
C028 C143 C01V C141 -1.8(6) . . . . ?
C130 C128 C127 C126 179.2(4) . . . . ?
C130 C128 C127 C129 0.1(6) . . . . ?
C130 C132 C133 O12 175.6(4) . . . . ?
C130 C132 C133 C136 -67.0(5) . . . . ?
C130 C132 C133 C02F 56.0(5) . . . . ?
C130 C132 C131 C129 1.4(6) . . . . ?
C65 C64 C66 C68 0.3(6) . . . . ?
C141 C02E C138 O13 -36.2(5) . . . . ?
C141 C02E C138 C00K 77.7(4) . . . . ?
C141 C02E C138 C137 -159.8(3) . . . . ?
C141 C02E C142 C028 -2.2(6) . . . . ?
C120 C121 C122 C124 -177.1(4) . . . . ?
C120 C121 C123 C125 176.5(4) . . . . ?
C02E C138 C137 C136 -113.5(4) . . . . ?
C02F C00K C138 O13 -128.2(4) . . . . ?
C02F C00K C138 C02E 114.7(4) . . . . ?
C02F C00K C138 C137 -7.5(5) . . . . ?
C150 C152 C103 C101 174.2(4) . . . . ?
C150 C152 C153 C102 -174.6(4) . . . . ?
C138 C00K C02F C133 1.4(6) . . . . ?
C138 C02E C142 C028 174.4(4) . . . . ?
C121 C120 C117 C115 115.3(4) . . . . ?
C121 C122 C124 C126 0.9(7) . . . . ?
C121 C123 C125 C126 0.2(7) . . . . ?
C117 C120 C121 C122 -59.5(5) . . . . ?
C117 C120 C121 C123 122.6(4) . . . . ?
C117 C115 C02U O10 131.5(4) . . . . ?
C117 C115 C02U C110 -111.9(4) . . . . ?
C117 C115 C02U C114 8.2(5) . . . . ?
C137 C136 C133 O12 -127.7(4) . . . . ?
C137 C136 C133 C02F -5.0(5) . . . . ?
C137 C136 C133 C132 116.8(4) . . . . ?
C153 C152 C103 C101 -3.3(6) . . . . ?
C66 C64 C65 C67 -0.1(6) . . . . ?
C132 C131 C129 C127 0.0(6) . . . . ?
C133 C136 C137 C138 -1.4(6) . . . . ?
C133 C132 C131 C129 -178.5(4) . . . . ?
C126 C127 C129 C131 -179.9(4) . . . . ?
C02U C110 C109 C108 -173.0(3) . . . . ?
C02U C110 C111 C112 171.8(4) . . . . ?
C02U C114 C116 C120 3.0(6) . . . . ?
C02U C115 C117 C120 -1.6(6) . . . . ?
C62 O17 C019 C60 -61.4(4) . . . . ?
C62 O17 C019 C57 62.0(4) . . . . ?
C62 O17 C019 C154 177.3(3) . . . . ?
C122 C121 C123 C125 -1.4(6) . . . . ?
C123 C121 C122 C124 0.8(7) . . . . ?
C131 C132 C133 O12 -4.6(5) . . . . ?
C131 C132 C133 C136 112.8(4) . . . . ?
C131 C132 C133 C02F -124.1(4) . . . . ?
C63 O16 C01F C58 -63.4(4) . . . . ?
C63 O16 C01F C61 60.0(4) . . . . ?
C63 O16 C01F C64 176.0(4) . . . . ?
C125 C126 C124 C122 -2.1(7) . . . . ?
C76 O15 C75 C00G -63.3(4) . . . . ?
C76 O15 C75 C77 -179.2(3) . . . . ?
C76 O15 C75 C78 61.2(4) . . . . ?
C124 C126 C125 C123 1.5(6) . . . . ?
C142 C02E C138 O13 147.4(4) . . . . ?
C142 C02E C138 C00K -98.7(4) . . . . ?
C142 C02E C138 C137 23.8(5) . . . . ?
C140 O12 C133 C136 61.9(4) . . . . ?
C140 O12 C133 C02F -61.4(4) . . . . ?
C140 O12 C133 C132 179.8(3) . . . . ?
C129 C127 C126 C125 -27.7(6) . . . . ?
C129 C127 C126 C124 155.0(4) . . . . ?
C119 O11 C120 C116 -56.9(4) . . . . ?
C119 O11 C120 C121 -174.2(3) . . . . ?
C119 O11 C120 C117 66.7(4) . . . . ?
C118 O10 C02U C110 179.4(4) . . . . ?
C118 O10 C02U C114 64.8(4) . . . . ?
C118 O10 C02U C115 -59.0(5) . . . . ?
C82 O14 C81 C80 -64.7(5) . . . . ?
C82 O14 C81 C83 174.5(4) . . . . ?
C82 O14 C81 C79 58.1(5) . . . . ?
C139 O13 C138 C00K -178.1(3) . . . . ?
C139 O13 C138 C02E -61.6(4) . . . . ?
C139 O13 C138 C137 61.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 137.9 39.7 ?
2 0.253 0.714 -0.106 269.9 80.1 ?
3 0.417 0.609 0.311 46.5 0.0 ?
4 0.583 0.391 0.689 46.5 0.0 ?
5 0.747 0.286 0.106 269.9 80.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.574
_oxdiff_exptl_absorpt_empirical_full_min 0.270
####################################################################### 
# 
# 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_20220426d_auto
_database_code_depnum_ccdc_archive 'CCDC 2173519'
loop_
_audit_author_name
_audit_author_address
'jing He'
;Bejing Noraml University
China
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H60'
_chemical_formula_sum            'C99 H60'
_chemical_formula_weight         1249.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8108(10)
_cell_length_b                   27.4612(19)
_cell_length_c                   18.3586(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.885(7)
_cell_angle_gamma                90
_cell_volume                     7703.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      61.0270
_cell_measurement_theta_min      3.1860
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent light green'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.209
_diffrn_reflns_theta_min         3.219
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9487
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 104.00   0.50    0.21    --   47.03  74.00 129.00   68
  2  ω     89.00 163.00   0.50    0.83    --  104.75  74.00 129.00  148
  3  ω    105.00 134.00   0.50    0.83    --  104.75  30.00  60.00   58
  4  ω    102.00 177.00   0.50    0.83    --  104.75  45.00  30.00  150
  5  ω    144.00 177.00   0.50    0.83    --  104.75  30.00  60.00   66
  6  ω    100.00 175.00   0.50    0.83    --  104.75  30.00  90.00  150
  7  ω    -99.00 -72.00   0.50    0.21    --  -47.03 -74.00   0.00   54
  8  ω   -175.00-131.00   0.50    0.83    -- -102.00 -74.00   0.00   88
  9  ω   -114.00 -72.00   0.50    0.21    --  -47.03-125.00 150.00   84
 10  ω    -99.00 -73.00   0.50    0.83    -- -102.00 125.00-120.00   52
 11  ω    -57.00 -31.00   0.50    0.83    -- -102.00 125.00-120.00   52
 12  ω    -91.00 -35.00   0.50    0.83    -- -102.00  77.00 -30.00  112
 13  ω    -67.00 -31.00   0.50    0.83    -- -102.00  61.00-150.00   72
 14  ω    -65.00 -29.00   0.50    0.83    -- -102.00  61.00 -90.00   72
 15  ω    -57.00 -30.00   0.50    0.83    -- -102.00  61.00 -30.00   54
 16  ω    -68.00 -29.00   0.50    0.83    -- -102.00  61.00 120.00   78
 17  ω    -88.00 -45.00   0.50    0.83    -- -102.00  74.00 129.00   86
 18  ω    -65.00  25.00   0.50    0.21    --  -47.03  74.00 129.00  180
 19  ω    -27.00  27.00   0.50    0.21    --   47.03 -19.00-120.00  108
 20  ω    -24.00  68.00   0.50    0.21    --   47.03 -74.00   0.00  184
 21  ω     41.00  70.00   0.50    0.83    --  104.75 -61.00  30.00   58
 22  ω     34.00  97.00   0.50    0.83    --  104.75 -74.00   0.00  126
 23  ω     41.00  68.00   0.50    0.83    --  104.75 -61.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0784767000
_diffrn_orient_matrix_UB_12      -0.0196460000
_diffrn_orient_matrix_UB_13      0.0264480000
_diffrn_orient_matrix_UB_21      0.0576860000
_diffrn_orient_matrix_UB_22      -0.0413747000
_diffrn_orient_matrix_UB_23      0.0427295000
_diffrn_orient_matrix_UB_31      0.0261993000
_diffrn_orient_matrix_UB_32      0.0323337000
_diffrn_orient_matrix_UB_33      0.0708178000
_diffrn_oxdiff_digest_frames     
;
01610ef0312dc2dc547ed8c81795b16bba00068a309
;
_diffrn_oxdiff_digest_hkl        
;
01a347bf170751e0b03ac2e8481ba037b6e3b5
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8131
_reflns_number_total             15468
_reflns_odcompleteness_completeness 99.79
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      0.925
_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)+(0.1408P)²+1.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2625
_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 Secondary CH2 refined with riding coordinates:
 C00S(H00B,H00C), C01E(H01E,H01F), C01P(H01G,H01H), C02D(H02A,H02C)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00G(H00G), C00J(H00J), C00K(H00K),
 C00X(H00X), C010(H010), C011(H011), C015(H015), C016(H016), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01I(H01I),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C02B(H02B), C02E(H02E), C02F(H02F), C02H(H02H), C02I(H02I), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C005 C 0.1600(3) 0.71916(15) 0.8490(2) 0.0390(9) Uani 1 1 d . . . . .
C006 C 0.2329(3) 0.57542(14) 0.8150(2) 0.0375(9) Uani 1 1 d . . . . .
C007 C 0.3992(3) 0.61265(15) 0.3660(2) 0.0393(9) Uani 1 1 d . . . . .
H007 H 0.410644 0.640491 0.339271 0.047 Uiso 1 1 calc R U . . .
C008 C 0.3706(2) 0.61222(14) 0.8091(2) 0.0358(9) Uani 1 1 d . . . . .
C009 C 0.2579(3) 0.68359(14) 0.7005(2) 0.0373(9) Uani 1 1 d . . . . .
H009 H 0.293365 0.711225 0.718268 0.045 Uiso 1 1 calc R U . . .
C00A C 0.3015(3) 0.60776(15) 0.8418(2) 0.0377(9) Uani 1 1 d . . . . .
H00A H 0.300906 0.627468 0.884213 0.045 Uiso 1 1 calc R U . . .
C00B C 0.1852(3) 0.67428(14) 0.7287(2) 0.0357(8) Uani 1 1 d . . . . .
C00C C 0.8983(3) 0.78532(15) 0.6923(2) 0.0391(9) Uani 1 1 d . . . . .
C00D C 0.1329(2) 0.63342(14) 0.7032(2) 0.0346(8) Uani 1 1 d . . . . .
C00E C 0.4358(3) 0.64948(15) 0.8320(2) 0.0417(9) Uani 1 1 d . . . . .
C00F C 0.2459(3) 0.53952(14) 0.7635(2) 0.0376(9) Uani 1 1 d . . . . .
C00G C 0.7683(3) 0.80587(14) 0.7326(2) 0.0386(9) Uani 1 1 d . . . . .
H00G H 0.715714 0.824099 0.725438 0.046 Uiso 1 1 calc R U . . .
C00H C 0.2155(3) 0.62037(15) 0.6096(2) 0.0385(9) Uani 1 1 d . . . . .
C00I C 0.9069(2) 0.69642(15) 0.4245(2) 0.0367(9) Uani 1 1 d . . . . .
C00J C 0.8435(3) 0.71090(16) 0.3617(2) 0.0420(9) Uani 1 1 d . . . . .
H00J H 0.843086 0.743653 0.344941 0.050 Uiso 1 1 calc R U . . .
C00K C 0.3356(3) 0.61487(15) 0.4055(2) 0.0391(9) Uani 1 1 d . . . . .
H00K H 0.304889 0.644421 0.406972 0.047 Uiso 1 1 calc R U . . .
C00L C 0.7908(2) 0.77303(15) 0.7915(2) 0.0372(9) Uani 1 1 d . . . . .
C00M C 0.5730(3) 0.70667(15) 0.8493(2) 0.0396(9) Uani 1 1 d . . . . .
C00N C 0.7215(3) 0.75373(15) 0.8255(2) 0.0377(9) Uani 1 1 d . . . . .
C00P C 0.1811(3) 0.50164(15) 0.7447(2) 0.0400(9) Uani 1 1 d . . . . .
C00Q C 0.9344(2) 0.77667(15) 0.6259(2) 0.0385(9) Uani 1 1 d . . . . .
C00R C 0.1317(3) 0.73442(15) 0.9142(2) 0.0411(9) Uani 1 1 d . . . . .
C00S C 0.0820(2) 0.60870(15) 0.7519(2) 0.0405(9) Uani 1 1 d . . . . .
H00B H 0.045265 0.582661 0.722367 0.049 Uiso 1 1 calc R U . . .
H00C H 0.042459 0.632730 0.766289 0.049 Uiso 1 1 calc R U . . .
C00T C 0.1723(3) 0.70092(15) 0.7927(2) 0.0396(9) Uani 1 1 d . . . . .
C00U C 0.3717(3) 0.58388(15) 0.7450(2) 0.0386(9) Uani 1 1 d . . . . .
C00V C 0.2794(3) 0.65408(14) 0.6481(2) 0.0388(9) Uani 1 1 d . . . . .
C00W C 0.4467(3) 0.56995(15) 0.3649(2) 0.0406(9) Uani 1 1 d . . . . .
C00X C 0.6466(3) 0.78005(15) 0.8277(2) 0.0393(9) Uani 1 1 d . . . . .
H00X H 0.645675 0.814370 0.821075 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.4945(3) 0.67884(15) 0.8435(2) 0.0392(9) Uani 1 1 d . . . . .
C00Z C 0.5297(3) 0.57318(15) 0.3397(2) 0.0410(9) Uani 1 1 d . . . . .
C010 C 0.1436(3) 0.61031(15) 0.6384(2) 0.0383(9) Uani 1 1 d . . . . .
H010 H 0.101180 0.587287 0.613374 0.046 Uiso 1 1 calc R U . . .
C011 C 0.8739(3) 0.75225(15) 0.8067(2) 0.0414(9) Uani 1 1 d . . . . .
H011 H 0.894791 0.733586 0.851269 0.050 Uiso 1 1 calc R U . . .
C012 C 0.2335(3) 0.59515(15) 0.5468(2) 0.0425(9) Uani 1 1 d . . . . .
C013 C -0.3761(3) 0.47944(16) 0.9323(2) 0.0425(10) Uani 1 1 d . . . . .
C014 C 0.9403(2) 0.73116(15) 0.4885(2) 0.0387(9) Uani 1 1 d . . . . .
C015 C 0.6208(3) 0.61856(16) 0.2757(2) 0.0431(10) Uani 1 1 d . . . . .
H015 H 0.625488 0.639151 0.235299 0.052 Uiso 1 1 calc R U . . .
C016 C 0.9263(3) 0.75846(15) 0.7577(2) 0.0400(9) Uani 1 1 d . . . . .
H016 H 0.982780 0.743982 0.769228 0.048 Uiso 1 1 calc R U . . .
C017 C 0.3166(3) 0.57384(16) 0.4433(2) 0.0442(10) Uani 1 1 d . . . . .
C018 C 0.7805(3) 0.67889(16) 0.3224(2) 0.0423(10) Uani 1 1 d . . . . .
H018 H 0.736117 0.690465 0.280690 0.051 Uiso 1 1 calc R U . . .
C019 C 0.5730(3) 0.75639(16) 0.8397(2) 0.0426(10) Uani 1 1 d . . . . .
H019 H 0.522596 0.774780 0.841082 0.051 Uiso 1 1 calc R U . . .
C01A C 0.8210(3) 0.81256(14) 0.6840(2) 0.0395(9) Uani 1 1 d . . . . .
H01A H 0.804881 0.835806 0.644533 0.047 Uiso 1 1 calc R U . . .
C01B C -0.2474(3) 0.42600(16) 0.9392(2) 0.0460(10) Uani 1 1 d . . . . .
H01B H -0.243995 0.419217 0.990571 0.055 Uiso 1 1 calc R U . . .
C01C C 0.5389(3) 0.60474(15) 0.2820(2) 0.0414(9) Uani 1 1 d . . . . .
H01C H 0.488193 0.616765 0.246914 0.050 Uiso 1 1 calc R U . . .
C01D C 0.3141(3) 0.54505(15) 0.7287(2) 0.0403(9) Uani 1 1 d . . . . .
H01D H 0.321105 0.521522 0.692757 0.048 Uiso 1 1 calc R U . . .
C01E C 0.1430(3) 0.58598(16) 0.8252(2) 0.0422(9) Uani 1 1 d . . . . .
H01E H 0.148126 0.608856 0.867802 0.051 Uiso 1 1 calc R U . . .
H01F H 0.116647 0.555408 0.837678 0.051 Uiso 1 1 calc R U . . .
C01F C 0.6976(3) 0.60263(15) 0.3281(2) 0.0436(10) Uani 1 1 d . . . . .
C01G C -0.1803(3) 0.42179(15) 0.8353(2) 0.0419(9) Uani 1 1 d . . . . .
C01H C -0.4016(3) 0.55666(18) 1.0245(3) 0.0507(11) Uani 1 1 d . . . . .
C01I C 0.0858(3) 0.77790(16) 0.9143(3) 0.0463(10) Uani 1 1 d . . . . .
H01I H 0.086915 0.802336 0.877905 0.056 Uiso 1 1 calc R U . . .
C01J C -0.3226(3) 0.44906(16) 0.8951(2) 0.0436(10) Uani 1 1 d . . . . .
C01K C 0.6874(3) 0.56690(16) 0.3779(3) 0.0475(10) Uani 1 1 d . . . . .
H01K H 0.737949 0.552070 0.409485 0.057 Uiso 1 1 calc R U . . .
C01L C 0.4216(3) 0.52827(16) 0.3970(2) 0.0447(10) Uani 1 1 d . . . . .
H01L H 0.449170 0.498085 0.392558 0.054 Uiso 1 1 calc R U . . .
C01M C -0.3703(3) 0.60051(19) 1.0698(2) 0.0511(12) Uani 1 1 d . . . . .
C01N C -0.4092(3) 0.52407(17) 0.9011(2) 0.0462(10) Uani 1 1 d . . . . .
H01N H -0.422798 0.528359 0.847960 0.055 Uiso 1 1 calc R U . . .
C01O C 0.8993(3) 0.77578(15) 0.4897(2) 0.0440(10) Uani 1 1 d . . . . .
H01O H 0.872506 0.791295 0.443243 0.053 Uiso 1 1 calc R U . . .
C01P C 0.4182(3) 0.60165(17) 0.6873(3) 0.0467(10) Uani 1 1 d . . . . .
H01G H 0.417175 0.575612 0.649832 0.056 Uiso 1 1 calc R U . . .
H01H H 0.480131 0.608649 0.712917 0.056 Uiso 1 1 calc R U . . .
C01Q C -0.4222(3) 0.56164(18) 0.9456(2) 0.0478(11) Uani 1 1 d . . . . .
H01Q H -0.445413 0.591552 0.923122 0.057 Uiso 1 1 calc R U . . .
C01R C 0.0508(3) 0.44845(15) 0.7605(2) 0.0449(10) Uani 1 1 d . . . . .
C01S C 0.1397(3) 0.70312(16) 0.9742(2) 0.0479(11) Uani 1 1 d . . . . .
H01S H 0.178092 0.676021 0.979262 0.057 Uiso 1 1 calc R U . . .
C01T C 0.9179(3) 0.64623(17) 0.4343(3) 0.0500(11) Uani 1 1 d . . . . .
H01T H 0.968685 0.634184 0.469291 0.060 Uiso 1 1 calc R U . . .
C01U C -0.1791(3) 0.41302(16) 0.9103(2) 0.0462(10) Uani 1 1 d . . . . .
H01U H -0.129443 0.397612 0.942314 0.055 Uiso 1 1 calc R U . . .
C01V C -0.0979(3) 0.42184(15) 0.8085(2) 0.0471(10) Uani 1 1 d . . . . .
C01W C -0.2577(3) 0.43908(17) 0.7892(2) 0.0504(11) Uani 1 1 d . . . . .
H01W H -0.263432 0.441894 0.736553 0.061 Uiso 1 1 calc R U . . .
C01X C 0.6048(3) 0.55197(15) 0.3830(2) 0.0456(10) Uani 1 1 d . . . . .
H01X H 0.600218 0.526637 0.417017 0.055 Uiso 1 1 calc R U . . .
C01Y C -0.3279(3) 0.45254(16) 0.8181(2) 0.0471(10) Uani 1 1 d . . . . .
H01Y H -0.380230 0.464286 0.784838 0.057 Uiso 1 1 calc R U . . .
C01Z C 0.8962(3) 0.79826(16) 0.5559(2) 0.0467(10) Uani 1 1 d . . . . .
H01Z H 0.867673 0.828856 0.554250 0.056 Uiso 1 1 calc R U . . .
C020 C 0.7809(3) 0.63052(16) 0.3426(2) 0.0447(10) Uani 1 1 d . . . . .
C021 C 0.2646(3) 0.58132(16) 0.4969(2) 0.0451(10) Uani 1 1 d . . . . .
C022 C 0.0390(3) 0.78531(17) 0.9671(2) 0.0506(11) Uani 1 1 d . . . . .
H022 H 0.008070 0.815016 0.966602 0.061 Uiso 1 1 calc R U . . .
C023 C 0.1217(3) 0.47378(16) 0.7420(2) 0.0442(10) Uani 1 1 d . . . . .
C024 C -0.1921(3) 0.74218(17) 1.0415(2) 0.0510(11) Uani 1 1 d . . . . .
H024 H -0.249052 0.750640 1.012349 0.061 Uiso 1 1 calc R U . . .
C025 C -0.2361(3) 0.63541(18) 1.1459(2) 0.0499(11) Uani 1 1 d . . . . .
H025 H -0.182785 0.631289 1.183578 0.060 Uiso 1 1 calc R U . . .
C026 C 0.9896(3) 0.73787(18) 0.6238(2) 0.0499(11) Uani 1 1 d . . . . .
H026 H 1.026205 0.726144 0.669816 0.060 Uiso 1 1 calc R U . . .
C027 C 0.9936(3) 0.71540(18) 0.5569(2) 0.0474(11) Uani 1 1 d . . . . .
H027 H 1.032963 0.689115 0.557971 0.057 Uiso 1 1 calc R U . . .
C028 C 0.0924(3) 0.71060(17) 1.0271(2) 0.0470(10) Uani 1 1 d . . . . .
H028 H 0.098740 0.688399 1.067870 0.056 Uiso 1 1 calc R U . . .
C029 C 0.0359(3) 0.74998(16) 1.0218(2) 0.0485(11) Uani 1 1 d . . . . .
C02A C -0.1830(3) 0.71354(17) 1.1062(2) 0.0503(11) Uani 1 1 d . . . . .
C02B C -0.1200(3) 0.75832(17) 1.0192(2) 0.0521(12) Uani 1 1 d . . . . .
H02B H -0.128401 0.777259 0.974599 0.063 Uiso 1 1 calc R U . . .
C02C C -0.2560(3) 0.68076(18) 1.1117(2) 0.0528(12) Uani 1 1 d . . . . .
C02D C 0.3743(3) 0.64900(16) 0.6454(3) 0.0473(10) Uani 1 1 d . . . . .
H02A H 0.407510 0.677941 0.669130 0.057 Uiso 1 1 calc R U . . .
H02C H 0.377011 0.647825 0.592165 0.057 Uiso 1 1 calc R U . . .
C02E C -0.3760(3) 0.47152(18) 1.0081(3) 0.0483(11) Uani 1 1 d . . . . .
H02E H -0.367347 0.439552 1.028465 0.058 Uiso 1 1 calc R U . . .
C02F C -0.3882(3) 0.50946(18) 1.0528(3) 0.0486(11) Uani 1 1 d . . . . .
H02F H -0.387582 0.503459 1.103929 0.058 Uiso 1 1 calc R U . . .
C02G C -0.0351(3) 0.74757(16) 1.0604(2) 0.0494(11) Uani 1 1 d . . . . .
C02H C 0.3570(3) 0.53025(17) 0.4354(2) 0.0478(10) Uani 1 1 d . . . . .
H02H H 0.340315 0.501376 0.456618 0.057 Uiso 1 1 calc R U . . .
C02I C -0.2920(3) 0.5966(2) 1.1263(2) 0.0535(12) Uani 1 1 d . . . . .
H02I H -0.277166 0.566412 1.151669 0.064 Uiso 1 1 calc R U . . .
C02J C -0.0979(3) 0.41959(17) 0.7336(3) 0.0526(11) Uani 1 1 d . . . . .
H02J H -0.149291 0.409351 0.697531 0.063 Uiso 1 1 calc R U . . .
C02K C -0.3416(3) 0.68699(18) 1.0680(3) 0.0542(12) Uani 1 1 d . . . . .
H02K H -0.361753 0.718844 1.052314 0.065 Uiso 1 1 calc R U . . .
C02L C 0.6506(3) 0.68141(18) 0.8557(3) 0.0528(11) Uani 1 1 d . . . . .
H02L H 0.653668 0.647716 0.867814 0.063 Uiso 1 1 calc R U . . .
C02M C 0.8570(3) 0.61373(17) 0.3947(3) 0.0537(12) Uani 1 1 d . . . . .
H02M H 0.866398 0.579751 0.402498 0.064 Uiso 1 1 calc R U . . .
C02N C 0.7232(3) 0.70488(18) 0.8446(3) 0.0522(11) Uani 1 1 d . . . . .
H02N H 0.775985 0.687057 0.850234 0.063 Uiso 1 1 calc R U . . .
C02O C -0.3975(3) 0.64812(18) 1.0470(3) 0.0509(11) Uani 1 1 d . . . . .
H02O H -0.455242 0.653531 1.016807 0.061 Uiso 1 1 calc R U . . .
C02P C -0.0240(3) 0.43201(17) 0.7097(3) 0.0512(11) Uani 1 1 d . . . . .
H02P H -0.025032 0.429143 0.657954 0.061 Uiso 1 1 calc R U . . .
C02Q C -0.0985(3) 0.70938(18) 1.1534(2) 0.0523(12) Uani 1 1 d . . . . .
H02Q H -0.090627 0.695233 1.201880 0.063 Uiso 1 1 calc R U . . .
C02R C -0.0190(3) 0.43267(17) 0.8609(3) 0.0515(11) Uani 1 1 d . . . . .
H02R H -0.015548 0.430736 0.913224 0.062 Uiso 1 1 calc R U . . .
C02S C -0.0265(3) 0.72525(17) 1.1313(2) 0.0515(11) Uani 1 1 d . . . . .
H02S H 0.030151 0.721128 1.164254 0.062 Uiso 1 1 calc R U . . .
C02T C 0.0532(3) 0.44600(18) 0.8378(3) 0.0502(11) Uani 1 1 d . . . . .
H02T H 0.105871 0.453749 0.874378 0.060 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
C005 C00R 1.444(6) . ?
C005 C00T 1.209(6) . ?
C006 C00A 1.391(6) . ?
C006 C00F 1.417(6) . ?
C006 C01E 1.509(6) . ?
C007 H007 0.9500 . ?
C007 C00K 1.385(6) . ?
C007 C00W 1.395(6) . ?
C008 C00A 1.380(6) . ?
C008 C00E 1.437(6) . ?
C008 C00U 1.414(6) . ?
C009 H009 0.9500 . ?
C009 C00B 1.402(6) . ?
C009 C00V 1.365(6) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.401(6) . ?
C00B C00T 1.442(6) . ?
C00C C00Q 1.492(6) . ?
C00C C016 1.382(6) . ?
C00C C01A 1.407(6) . ?
C00D C00S 1.510(6) . ?
C00D C010 1.397(6) . ?
C00E C00Y 1.206(6) . ?
C00F C00P 1.438(6) . ?
C00F C01D 1.395(6) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.382(6) . ?
C00G C01A 1.380(6) . ?
C00H C00V 1.417(6) . ?
C00H C010 1.400(6) . ?
C00H C012 1.435(6) . ?
C00I C00J 1.378(6) . ?
C00I C014 1.500(6) . ?
C00I C01T 1.395(6) . ?
C00J H00J 0.9500 . ?
C00J C018 1.385(6) . ?
C00K H00K 0.9500 . ?
C00K C017 1.396(6) . ?
C00L C00N 1.492(6) . ?
C00L C011 1.393(6) . ?
C00M C00Y 1.438(6) . ?
C00M C019 1.377(6) . ?
C00M C02L 1.388(6) . ?
C00N C00X 1.397(6) . ?
C00N C02N 1.385(6) . ?
C00P C023 1.202(6) . ?
C00Q C01Z 1.403(6) . ?
C00Q C026 1.384(6) . ?
C00R C01I 1.397(6) . ?
C00R C01S 1.376(6) . ?
C00S H00B 0.9900 . ?
C00S H00C 0.9900 . ?
C00S C01E 1.570(6) . ?
C00U C01D 1.385(6) . ?
C00U C01P 1.516(6) . ?
C00V C02D 1.520(6) . ?
C00W C00Z 1.501(6) . ?
C00W C01L 1.392(6) . ?
C00X H00X 0.9500 . ?
C00X C019 1.398(6) . ?
C00Z C01C 1.405(6) . ?
C00Z C01X 1.376(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C016 1.380(6) . ?
C012 C021 1.207(6) . ?
C013 C01J 1.474(6) . ?
C013 C01N 1.396(6) . ?
C013 C02E 1.409(6) . ?
C014 C01O 1.389(6) . ?
C014 C027 1.390(6) . ?
C015 H015 0.9500 . ?
C015 C01C 1.383(6) . ?
C015 C01F 1.411(6) . ?
C016 H016 0.9500 . ?
C017 C021 1.448(6) . ?
C017 C02H 1.382(6) . ?
C018 H018 0.9500 . ?
C018 C020 1.379(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01J 1.405(6) . ?
C01B C01U 1.367(6) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01F C01K 1.378(6) . ?
C01F C020 1.487(6) . ?
C01G C01U 1.395(6) . ?
C01G C01V 1.505(6) . ?
C01G C01W 1.382(6) . ?
C01H C01M 1.475(7) . ?
C01H C01Q 1.407(6) . ?
C01H C02F 1.392(7) . ?
C01I H01I 0.9500 . ?
C01I C022 1.378(6) . ?
C01J C01Y 1.397(6) . ?
C01K H01K 0.9500 . ?
C01K C01X 1.396(6) . ?
C01L H01L 0.9500 . ?
C01L C02H 1.383(6) . ?
C01M C02I 1.401(6) . ?
C01M C02O 1.406(7) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.365(7) . ?
C01O H01O 0.9500 . ?
C01O C01Z 1.376(6) . ?
C01P H01G 0.9900 . ?
C01P H01H 0.9900 . ?
C01P C02D 1.579(6) . ?
C01Q H01Q 0.9500 . ?
C01R C023 1.432(6) . ?
C01R C02P 1.380(6) . ?
C01R C02T 1.411(6) . ?
C01S H01S 0.9500 . ?
C01S C028 1.386(6) . ?
C01T H01T 0.9500 . ?
C01T C02M 1.375(6) . ?
C01U H01U 0.9500 . ?
C01V C02J 1.377(7) . ?
C01V C02R 1.397(7) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.398(7) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 C02M 1.408(6) . ?
C022 H022 0.9500 . ?
C022 C029 1.406(7) . ?
C024 H024 0.9500 . ?
C024 C02A 1.401(7) . ?
C024 C02B 1.380(7) . ?
C025 H025 0.9500 . ?
C025 C02C 1.394(7) . ?
C025 C02I 1.371(7) . ?
C026 H026 0.9500 . ?
C026 C027 1.390(6) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C029 1.390(6) . ?
C029 C02G 1.476(7) . ?
C02A C02C 1.488(7) . ?
C02A C02Q 1.398(7) . ?
C02B H02B 0.9500 . ?
C02B C02G 1.393(6) . ?
C02C C02K 1.395(7) . ?
C02D H02A 0.9900 . ?
C02D H02C 0.9900 . ?
C02E H02E 0.9500 . ?
C02E C02F 1.371(7) . ?
C02F H02F 0.9500 . ?
C02G C02S 1.412(6) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02P 1.392(7) . ?
C02K H02K 0.9500 . ?
C02K C02O 1.377(7) . ?
C02L H02L 0.9500 . ?
C02L C02N 1.376(6) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.374(7) . ?
C02R H02R 0.9500 . ?
C02R C02T 1.366(6) . ?
C02S H02S 0.9500 . ?
C02T H02T 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
C00T C005 C00R 169.1(4) . . ?
C00A C006 C00F 116.6(4) . . ?
C00A C006 C01E 120.5(4) . . ?
C00F C006 C01E 121.3(4) . . ?
C00K C007 H007 119.7 . . ?
C00K C007 C00W 120.7(4) . . ?
C00W C007 H007 119.7 . . ?
C00A C008 C00E 121.6(4) . . ?
C00A C008 C00U 119.6(4) . . ?
C00U C008 C00E 118.2(4) . . ?
C00B C009 H009 119.1 . . ?
C00V C009 H009 119.1 . . ?
C00V C009 C00B 121.9(4) . . ?
C006 C00A H00A 118.8 . . ?
C008 C00A C006 122.3(4) . . ?
C008 C00A H00A 118.8 . . ?
C009 C00B C00D 119.5(4) . . ?
C009 C00B C00T 120.7(4) . . ?
C00D C00B C00T 119.0(4) . . ?
C016 C00C C00Q 121.3(4) . . ?
C016 C00C C01A 117.0(4) . . ?
C01A C00C C00Q 120.0(4) . . ?
C00B C00D C00S 121.4(3) . . ?
C010 C00D C00B 117.3(4) . . ?
C010 C00D C00S 120.0(4) . . ?
C00Y C00E C008 171.7(4) . . ?
C006 C00F C00P 116.5(4) . . ?
C01D C00F C006 119.4(4) . . ?
C01D C00F C00P 123.8(4) . . ?
C00L C00G H00G 119.5 . . ?
C01A C00G H00G 119.5 . . ?
C01A C00G C00L 121.0(4) . . ?
C00V C00H C012 117.0(4) . . ?
C010 C00H C00V 118.9(4) . . ?
C010 C00H C012 123.8(4) . . ?
C00J C00I C014 120.4(4) . . ?
C00J C00I C01T 115.6(4) . . ?
C01T C00I C014 121.4(4) . . ?
C00I C00J H00J 119.2 . . ?
C00I C00J C018 121.6(4) . . ?
C018 C00J H00J 119.2 . . ?
C007 C00K H00K 119.9 . . ?
C007 C00K C017 120.3(4) . . ?
C017 C00K H00K 119.9 . . ?
C00G C00L C00N 119.3(3) . . ?
C00G C00L C011 117.7(4) . . ?
C011 C00L C00N 121.8(4) . . ?
C019 C00M C00Y 123.1(4) . . ?
C019 C00M C02L 118.5(4) . . ?
C02L C00M C00Y 117.9(4) . . ?
C00X C00N C00L 123.2(4) . . ?
C02N C00N C00L 118.8(4) . . ?
C02N C00N C00X 117.1(4) . . ?
C023 C00P C00F 166.1(4) . . ?
C01Z C00Q C00C 121.0(4) . . ?
C026 C00Q C00C 121.5(4) . . ?
C026 C00Q C01Z 115.2(4) . . ?
C01I C00R C005 121.3(4) . . ?
C01S C00R C005 119.8(4) . . ?
C01S C00R C01I 118.3(4) . . ?
C00D C00S H00B 109.1 . . ?
C00D C00S H00C 109.1 . . ?
C00D C00S C01E 112.4(3) . . ?
H00B C00S H00C 107.8 . . ?
C01E C00S H00B 109.1 . . ?
C01E C00S H00C 109.1 . . ?
C005 C00T C00B 173.9(4) . . ?
C008 C00U C01P 121.0(4) . . ?
C01D C00U C008 117.1(4) . . ?
C01D C00U C01P 120.5(4) . . ?
C009 C00V C00H 117.8(4) . . ?
C009 C00V C02D 120.2(4) . . ?
C00H C00V C02D 120.4(4) . . ?
C007 C00W C00Z 118.1(4) . . ?
C007 C00W C01L 118.2(4) . . ?
C01L C00W C00Z 123.1(4) . . ?
C00N C00X H00X 119.7 . . ?
C00N C00X C019 120.7(4) . . ?
C019 C00X H00X 119.7 . . ?
C00E C00Y C00M 168.1(4) . . ?
C01C C00Z C00W 122.4(4) . . ?
C01X C00Z C00W 119.3(4) . . ?
C01X C00Z C01C 117.0(4) . . ?
C00D C010 C00H 121.4(4) . . ?
C00D C010 H010 119.3 . . ?
C00H C010 H010 119.3 . . ?
C00L C011 H011 119.6 . . ?
C016 C011 C00L 120.8(4) . . ?
C016 C011 H011 119.6 . . ?
C021 C012 C00H 164.9(5) . . ?
C01N C013 C01J 120.4(4) . . ?
C01N C013 C02E 116.5(4) . . ?
C02E C013 C01J 121.0(4) . . ?
C01O C014 C00I 120.1(4) . . ?
C01O C014 C027 115.9(4) . . ?
C027 C014 C00I 121.3(4) . . ?
C01C C015 H015 119.4 . . ?
C01C C015 C01F 121.2(4) . . ?
C01F C015 H015 119.4 . . ?
C00C C016 H016 119.3 . . ?
C011 C016 C00C 121.3(4) . . ?
C011 C016 H016 119.3 . . ?
C00K C017 C021 117.1(4) . . ?
C00K C017 C02H 118.8(4) . . ?
C02H C017 C021 123.5(4) . . ?
C00J C018 H018 119.4 . . ?
C020 C018 C00J 121.2(4) . . ?
C020 C018 H018 119.4 . . ?
C00M C019 C00X 120.6(4) . . ?
C00M C019 H019 119.7 . . ?
C00X C019 H019 119.7 . . ?
C00C C01A H01A 119.6 . . ?
C00G C01A C00C 120.7(4) . . ?
C00G C01A H01A 119.6 . . ?
C01J C01B H01B 119.0 . . ?
C01U C01B H01B 119.0 . . ?
C01U C01B C01J 122.1(4) . . ?
C00Z C01C H01C 119.5 . . ?
C015 C01C C00Z 120.9(4) . . ?
C015 C01C H01C 119.5 . . ?
C00F C01D H01D 119.1 . . ?
C00U C01D C00F 121.9(4) . . ?
C00U C01D H01D 119.1 . . ?
C006 C01E C00S 111.2(3) . . ?
C006 C01E H01E 109.4 . . ?
C006 C01E H01F 109.4 . . ?
C00S C01E H01E 109.4 . . ?
C00S C01E H01F 109.4 . . ?
H01E C01E H01F 108.0 . . ?
C015 C01F C020 122.0(4) . . ?
C01K C01F C015 116.5(4) . . ?
C01K C01F C020 119.7(4) . . ?
C01U C01G C01V 122.0(4) . . ?
C01W C01G C01U 116.7(4) . . ?
C01W C01G C01V 120.3(4) . . ?
C01Q C01H C01M 117.1(4) . . ?
C02F C01H C01M 123.6(4) . . ?
C02F C01H C01Q 116.6(5) . . ?
C00R C01I H01I 120.0 . . ?
C022 C01I C00R 119.9(4) . . ?
C022 C01I H01I 120.0 . . ?
C01B C01J C013 119.3(4) . . ?
C01B C01J C01Y 115.8(4) . . ?
C01Y C01J C013 122.5(4) . . ?
C01F C01K H01K 119.2 . . ?
C01F C01K C01X 121.6(4) . . ?
C01X C01K H01K 119.2 . . ?
C00W C01L H01L 119.6 . . ?
C02H C01L C00W 120.8(4) . . ?
C02H C01L H01L 119.6 . . ?
C02I C01M C01H 117.4(4) . . ?
C02I C01M C02O 115.9(5) . . ?
C02O C01M C01H 124.0(4) . . ?
C013 C01N H01N 119.5 . . ?
C01Q C01N C013 121.0(4) . . ?
C01Q C01N H01N 119.5 . . ?
C014 C01O H01O 118.9 . . ?
C01Z C01O C014 122.2(4) . . ?
C01Z C01O H01O 118.9 . . ?
C00U C01P H01G 109.2 . . ?
C00U C01P H01H 109.2 . . ?
C00U C01P C02D 112.0(3) . . ?
H01G C01P H01H 107.9 . . ?
C02D C01P H01G 109.2 . . ?
C02D C01P H01H 109.2 . . ?
C01H C01Q H01Q 119.6 . . ?
C01N C01Q C01H 120.9(4) . . ?
C01N C01Q H01Q 119.6 . . ?
C02P C01R C023 125.9(4) . . ?
C02P C01R C02T 117.4(4) . . ?
C02T C01R C023 116.2(4) . . ?
C00R C01S H01S 119.6 . . ?
C00R C01S C028 120.9(4) . . ?
C028 C01S H01S 119.6 . . ?
C00I C01T H01T 119.1 . . ?
C02M C01T C00I 121.7(4) . . ?
C02M C01T H01T 119.1 . . ?
C01B C01U C01G 121.7(4) . . ?
C01B C01U H01U 119.1 . . ?
C01G C01U H01U 119.1 . . ?
C02J C01V C01G 123.2(4) . . ?
C02J C01V C02R 117.8(4) . . ?
C02R C01V C01G 118.1(4) . . ?
C01G C01W H01W 119.2 . . ?
C01G C01W C01Y 121.5(4) . . ?
C01Y C01W H01W 119.2 . . ?
C00Z C01X C01K 121.4(4) . . ?
C00Z C01X H01X 119.3 . . ?
C01K C01X H01X 119.3 . . ?
C01J C01Y H01Y 119.4 . . ?
C01W C01Y C01J 121.3(4) . . ?
C01W C01Y H01Y 119.4 . . ?
C00Q C01Z H01Z 119.5 . . ?
C01O C01Z C00Q 121.0(4) . . ?
C01O C01Z H01Z 119.5 . . ?
C018 C020 C01F 120.3(4) . . ?
C018 C020 C02M 116.3(4) . . ?
C02M C020 C01F 121.1(4) . . ?
C012 C021 C017 166.5(5) . . ?
C01I C022 H022 119.2 . . ?
C01I C022 C029 121.6(4) . . ?
C029 C022 H022 119.2 . . ?
C00P C023 C01R 161.8(4) . . ?
C02A C024 H024 119.4 . . ?
C02B C024 H024 119.4 . . ?
C02B C024 C02A 121.2(4) . . ?
C02C C025 H025 119.3 . . ?
C02I C025 H025 119.3 . . ?
C02I C025 C02C 121.4(4) . . ?
C00Q C026 H026 118.7 . . ?
C00Q C026 C027 122.6(4) . . ?
C027 C026 H026 118.7 . . ?
C014 C027 H027 119.8 . . ?
C026 C027 C014 120.3(4) . . ?
C026 C027 H027 119.8 . . ?
C01S C028 H028 119.4 . . ?
C029 C028 C01S 121.2(4) . . ?
C029 C028 H028 119.4 . . ?
C022 C029 C02G 123.0(4) . . ?
C028 C029 C022 116.6(4) . . ?
C028 C029 C02G 119.0(4) . . ?
C024 C02A C02C 119.0(4) . . ?
C02Q C02A C024 116.4(5) . . ?
C02Q C02A C02C 122.9(4) . . ?
C024 C02B H02B 119.2 . . ?
C024 C02B C02G 121.7(4) . . ?
C02G C02B H02B 119.2 . . ?
C025 C02C C02A 118.8(4) . . ?
C02K C02C C025 116.2(5) . . ?
C02K C02C C02A 122.8(4) . . ?
C00V C02D C01P 112.0(3) . . ?
C00V C02D H02A 109.2 . . ?
C00V C02D H02C 109.2 . . ?
C01P C02D H02A 109.2 . . ?
C01P C02D H02C 109.2 . . ?
H02A C02D H02C 107.9 . . ?
C013 C02E H02E 119.7 . . ?
C02F C02E C013 120.7(4) . . ?
C02F C02E H02E 119.7 . . ?
C01H C02F H02F 119.5 . . ?
C02E C02F C01H 121.0(4) . . ?
C02E C02F H02F 119.5 . . ?
C02B C02G C029 118.4(4) . . ?
C02B C02G C02S 116.4(5) . . ?
C02S C02G C029 123.9(4) . . ?
C017 C02H H02H 119.7 . . ?
C01L C02H C017 120.6(4) . . ?
C01L C02H H02H 119.7 . . ?
C01M C02I H02I 119.3 . . ?
C025 C02I C01M 121.5(5) . . ?
C025 C02I H02I 119.3 . . ?
C01V C02J H02J 119.3 . . ?
C01V C02J C02P 121.3(4) . . ?
C02P C02J H02J 119.3 . . ?
C02C C02K H02K 119.2 . . ?
C02O C02K C02C 121.6(4) . . ?
C02O C02K H02K 119.2 . . ?
C00M C02L H02L 119.8 . . ?
C02N C02L C00M 120.4(4) . . ?
C02N C02L H02L 119.8 . . ?
C01T C02M C020 120.4(4) . . ?
C01T C02M H02M 119.8 . . ?
C020 C02M H02M 119.8 . . ?
C00N C02N H02N 119.0 . . ?
C02L C02N C00N 121.9(4) . . ?
C02L C02N H02N 119.0 . . ?
C01M C02O H02O 119.6 . . ?
C02K C02O C01M 120.8(4) . . ?
C02K C02O H02O 119.6 . . ?
C01R C02P C02J 120.7(4) . . ?
C01R C02P H02P 119.7 . . ?
C02J C02P H02P 119.7 . . ?
C02A C02Q H02Q 119.2 . . ?
C02S C02Q C02A 121.6(4) . . ?
C02S C02Q H02Q 119.2 . . ?
C01V C02R H02R 119.5 . . ?
C02T C02R C01V 120.9(4) . . ?
C02T C02R H02R 119.5 . . ?
C02G C02S H02S 119.4 . . ?
C02Q C02S C02G 121.2(4) . . ?
C02Q C02S H02S 119.4 . . ?
C01R C02T H02T 119.5 . . ?
C02R C02T C01R 121.1(4) . . ?
C02R C02T H02T 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C005 C00R C01I C022 162.0(4) . . . . ?
C005 C00R C01S C028 -161.9(4) . . . . ?
C006 C00F C00P C023 -13.7(19) . . . . ?
C006 C00F C01D C00U 2.4(6) . . . . ?
C007 C00K C017 C021 166.4(4) . . . . ?
C007 C00K C017 C02H -5.2(6) . . . . ?
C007 C00W C00Z C01C -36.3(5) . . . . ?
C007 C00W C00Z C01X 131.0(4) . . . . ?
C007 C00W C01L C02H -6.2(6) . . . . ?
C008 C00U C01D C00F 12.7(6) . . . . ?
C008 C00U C01P C02D -64.8(5) . . . . ?
C009 C00B C00D C00S 152.4(4) . . . . ?
C009 C00B C00D C010 -14.6(5) . . . . ?
C009 C00V C02D C01P 98.3(4) . . . . ?
C00A C006 C00F C00P 170.7(3) . . . . ?
C00A C006 C00F C01D -15.5(5) . . . . ?
C00A C006 C01E C00S 98.5(4) . . . . ?
C00A C008 C00U C01D -14.5(5) . . . . ?
C00A C008 C00U C01P 151.9(4) . . . . ?
C00B C009 C00V C00H 14.6(5) . . . . ?
C00B C009 C00V C02D -150.8(4) . . . . ?
C00B C00D C00S C01E -63.9(5) . . . . ?
C00B C00D C010 C00H 13.7(5) . . . . ?
C00C C00Q C01Z C01O -150.0(4) . . . . ?
C00C C00Q C026 C027 150.4(4) . . . . ?
C00D C00S C01E C006 -23.8(5) . . . . ?
C00E C008 C00A C006 172.9(4) . . . . ?
C00E C008 C00U C01D 173.5(3) . . . . ?
C00E C008 C00U C01P -20.0(5) . . . . ?
C00F C006 C00A C008 13.8(5) . . . . ?
C00F C006 C01E C00S -66.3(5) . . . . ?
C00F C00P C023 C01R -5(3) . . . . ?
C00G C00L C00N C00X -29.7(5) . . . . ?
C00G C00L C00N C02N 139.2(4) . . . . ?
C00G C00L C011 C016 -9.7(6) . . . . ?
C00H C00V C02D C01P -66.7(5) . . . . ?
C00H C012 C021 C017 -1(3) . . . . ?
C00I C00J C018 C020 -2.9(6) . . . . ?
C00I C014 C01O C01Z 148.6(4) . . . . ?
C00I C014 C027 C026 -147.9(4) . . . . ?
C00I C01T C02M C020 -0.2(7) . . . . ?
C00J C00I C014 C01O 9.0(6) . . . . ?
C00J C00I C014 C027 169.8(4) . . . . ?
C00J C00I C01T C02M -14.4(6) . . . . ?
C00J C018 C020 C01F 150.9(4) . . . . ?
C00J C018 C020 C02M -12.0(6) . . . . ?
C00K C007 C00W C00Z -163.7(3) . . . . ?
C00K C007 C00W C01L 7.3(6) . . . . ?
C00K C017 C021 C012 -49(2) . . . . ?
C00K C017 C02H C01L 6.3(6) . . . . ?
C00L C00G C01A C00C 1.3(6) . . . . ?
C00L C00N C00X C019 161.4(4) . . . . ?
C00L C00N C02N C02L -161.2(4) . . . . ?
C00L C011 C016 C00C -0.1(6) . . . . ?
C00M C02L C02N C00N -1.2(8) . . . . ?
C00N C00L C011 C016 157.7(4) . . . . ?
C00N C00X C019 C00M -0.1(6) . . . . ?
C00P C00F C01D C00U 175.8(4) . . . . ?
C00Q C00C C016 C011 -155.1(4) . . . . ?
C00Q C00C C01A C00G 154.6(4) . . . . ?
C00Q C026 C027 C014 -0.8(7) . . . . ?
C00R C01I C022 C029 0.0(7) . . . . ?
C00R C01S C028 C029 -0.4(7) . . . . ?
C00S C00D C010 C00H -153.5(4) . . . . ?
C00T C005 C00R C01I -105(2) . . . . ?
C00T C005 C00R C01S 67(2) . . . . ?
C00T C00B C00D C00S -16.8(5) . . . . ?
C00T C00B C00D C010 176.2(3) . . . . ?
C00U C008 C00A C006 1.3(6) . . . . ?
C00U C01P C02D C00V -22.8(5) . . . . ?
C00V C009 C00B C00D 0.5(5) . . . . ?
C00V C009 C00B C00T 169.5(4) . . . . ?
C00V C00H C010 C00D 1.2(6) . . . . ?
C00V C00H C012 C021 -7.7(18) . . . . ?
C00W C007 C00K C017 -1.7(6) . . . . ?
C00W C00Z C01C C015 159.5(4) . . . . ?
C00W C00Z C01X C01K -158.1(4) . . . . ?
C00W C01L C02H C017 -0.6(6) . . . . ?
C00X C00N C02N C02L 8.3(7) . . . . ?
C00Y C00M C019 C00X -164.4(4) . . . . ?
C00Y C00M C02L C02N 165.4(4) . . . . ?
C00Z C00W C01L C02H 164.3(4) . . . . ?
C010 C00D C00S C01E 102.7(4) . . . . ?
C010 C00H C00V C009 -15.3(5) . . . . ?
C010 C00H C00V C02D 150.0(4) . . . . ?
C010 C00H C012 C021 178.4(15) . . . . ?
C011 C00L C00N C00X 163.1(4) . . . . ?
C011 C00L C00N C02N -28.1(5) . . . . ?
C012 C00H C00V C009 170.4(3) . . . . ?
C012 C00H C00V C02D -24.2(5) . . . . ?
C012 C00H C010 C00D 175.0(4) . . . . ?
C013 C01J C01Y C01W 154.9(4) . . . . ?
C013 C01N C01Q C01H 0.8(6) . . . . ?
C013 C02E C02F C01H 0.4(6) . . . . ?
C014 C00I C00J C018 -145.9(4) . . . . ?
C014 C00I C01T C02M 147.3(4) . . . . ?
C014 C01O C01Z C00Q -0.3(7) . . . . ?
C015 C01F C01K C01X -8.3(6) . . . . ?
C015 C01F C020 C018 18.5(6) . . . . ?
C015 C01F C020 C02M -179.4(4) . . . . ?
C016 C00C C00Q C01Z 169.6(4) . . . . ?
C016 C00C C00Q C026 7.7(6) . . . . ?
C016 C00C C01A C00G -11.0(6) . . . . ?
C018 C020 C02M C01T 13.5(7) . . . . ?
C019 C00M C00Y C00E 139.7(19) . . . . ?
C019 C00M C02L C02N -6.7(7) . . . . ?
C01A C00C C00Q C01Z 4.7(6) . . . . ?
C01A C00C C00Q C026 -157.3(4) . . . . ?
C01A C00C C016 C011 10.3(6) . . . . ?
C01A C00G C00L C00N -158.7(4) . . . . ?
C01A C00G C00L C011 9.0(6) . . . . ?
C01B C01J C01Y C01W -7.4(6) . . . . ?
C01C C00Z C01X C01K 9.9(6) . . . . ?
C01C C015 C01F C01K 10.0(6) . . . . ?
C01C C015 C01F C020 -154.9(4) . . . . ?
C01D C00F C00P C023 172.7(16) . . . . ?
C01D C00U C01P C02D 101.3(4) . . . . ?
C01E C006 C00A C008 -151.8(4) . . . . ?
C01E C006 C00F C00P -23.9(5) . . . . ?
C01E C006 C00F C01D 149.9(4) . . . . ?
C01F C015 C01C C00Z -1.9(6) . . . . ?
C01F C01K C01X C00Z -1.6(7) . . . . ?
C01F C020 C02M C01T -149.3(5) . . . . ?
C01G C01V C02J C02P 163.4(4) . . . . ?
C01G C01V C02R C02T -162.5(4) . . . . ?
C01G C01W C01Y C01J 0.0(7) . . . . ?
C01H C01M C02I C025 148.0(4) . . . . ?
C01H C01M C02O C02K -147.8(4) . . . . ?
C01I C00R C01S C028 9.9(6) . . . . ?
C01I C022 C029 C028 9.3(7) . . . . ?
C01I C022 C029 C02G -157.3(4) . . . . ?
C01J C013 C01N C01Q -149.6(4) . . . . ?
C01J C013 C02E C02F 148.8(4) . . . . ?
C01J C01B C01U C01G -0.3(7) . . . . ?
C01K C01F C020 C018 -145.9(4) . . . . ?
C01K C01F C020 C02M 16.1(6) . . . . ?
C01L C00W C00Z C01C 153.1(4) . . . . ?
C01L C00W C00Z C01X -39.6(6) . . . . ?
C01M C01H C01Q C01N 147.0(4) . . . . ?
C01M C01H C02F C02E -146.4(4) . . . . ?
C01N C013 C01J C01B 137.7(4) . . . . ?
C01N C013 C01J C01Y -23.9(6) . . . . ?
C01N C013 C02E C02F -14.6(6) . . . . ?
C01O C014 C027 C026 13.6(6) . . . . ?
C01P C00U C01D C00F -153.9(4) . . . . ?
C01Q C01H C01M C02I -128.0(4) . . . . ?
C01Q C01H C01M C02O 32.3(6) . . . . ?
C01Q C01H C02F C02E 14.4(6) . . . . ?
C01S C00R C01I C022 -9.7(6) . . . . ?
C01S C028 C029 C022 -9.1(7) . . . . ?
C01S C028 C029 C02G 158.0(4) . . . . ?
C01T C00I C00J C018 16.0(6) . . . . ?
C01T C00I C014 C01O -151.9(4) . . . . ?
C01T C00I C014 C027 8.9(6) . . . . ?
C01U C01B C01J C013 -155.3(4) . . . . ?
C01U C01B C01J C01Y 7.5(6) . . . . ?
C01U C01G C01V C02J 165.2(4) . . . . ?
C01U C01G C01V C02R -25.6(6) . . . . ?
C01U C01G C01W C01Y 7.3(6) . . . . ?
C01V C01G C01U C01B 161.4(4) . . . . ?
C01V C01G C01W C01Y -161.5(4) . . . . ?
C01V C02J C02P C01R -2.0(7) . . . . ?
C01V C02R C02T C01R -1.1(7) . . . . ?
C01W C01G C01U C01B -7.2(6) . . . . ?
C01W C01G C01V C02J -26.6(6) . . . . ?
C01W C01G C01V C02R 142.6(4) . . . . ?
C01X C00Z C01C C015 -8.1(6) . . . . ?
C01Z C00Q C026 C027 -12.6(7) . . . . ?
C020 C01F C01K C01X 156.9(4) . . . . ?
C021 C017 C02H C01L -164.7(4) . . . . ?
C022 C029 C02G C02B 37.2(6) . . . . ?
C022 C029 C02G C02S -156.9(4) . . . . ?
C023 C01R C02P C02J -162.9(4) . . . . ?
C023 C01R C02T C02R 165.3(4) . . . . ?
C024 C02A C02C C025 143.0(4) . . . . ?
C024 C02A C02C C02K -19.6(6) . . . . ?
C024 C02A C02Q C02S -10.9(6) . . . . ?
C024 C02B C02G C029 158.4(4) . . . . ?
C024 C02B C02G C02S -8.5(6) . . . . ?
C025 C02C C02K C02O -13.0(6) . . . . ?
C026 C00Q C01Z C01O 13.0(6) . . . . ?
C027 C014 C01O C01Z -13.2(6) . . . . ?
C028 C029 C02G C02B -129.1(5) . . . . ?
C028 C029 C02G C02S 36.8(6) . . . . ?
C029 C02G C02S C02Q -157.9(4) . . . . ?
C02A C024 C02B C02G -1.0(7) . . . . ?
C02A C02C C02K C02O 150.0(4) . . . . ?
C02A C02Q C02S C02G 1.5(7) . . . . ?
C02B C024 C02A C02C -155.1(4) . . . . ?
C02B C024 C02A C02Q 10.7(6) . . . . ?
C02B C02G C02S C02Q 8.2(6) . . . . ?
C02C C025 C02I C01M 1.6(7) . . . . ?
C02C C02A C02Q C02S 154.2(4) . . . . ?
C02C C02K C02O C01M 0.7(7) . . . . ?
C02E C013 C01J C01B -25.1(6) . . . . ?
C02E C013 C01J C01Y 173.2(4) . . . . ?
C02E C013 C01N C01Q 14.0(6) . . . . ?
C02F C01H C01M C02I 32.7(6) . . . . ?
C02F C01H C01M C02O -167.0(4) . . . . ?
C02F C01H C01Q C01N -15.0(6) . . . . ?
C02H C017 C021 C012 122.5(18) . . . . ?
C02I C01M C02O C02K 12.7(6) . . . . ?
C02I C025 C02C C02A -151.9(4) . . . . ?
C02I C025 C02C C02K 11.9(6) . . . . ?
C02J C01V C02R C02T 7.3(7) . . . . ?
C02L C00M C00Y C00E -32(2) . . . . ?
C02L C00M C019 C00X 7.3(6) . . . . ?
C02N C00N C00X C019 -7.6(6) . . . . ?
C02O C01M C02I C025 -13.9(6) . . . . ?
C02P C01R C023 C00P 143.7(13) . . . . ?
C02P C01R C02T C02R -6.6(7) . . . . ?
C02Q C02A C02C C025 -21.8(6) . . . . ?
C02Q C02A C02C C02K 175.6(4) . . . . ?
C02R C01V C02J C02P -5.8(7) . . . . ?
C02T C01R C023 C00P -27.5(16) . . . . ?
C02T C01R C02P C02J 8.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.101 952.6 249.0 ?
2 0.000 0.500 0.071 952.6 249.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.811
# start Validation Reply Form
_vrf_PLAT097_20220426d_auto      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.63 eA-3  
RESPONSE: due to use the solvent mask to treat the solvent molecules.
;
# end Validation Reply Form
