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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg-20221123_auto
_database_code_depnum_ccdc_archive 'CCDC 2277780'
loop_
_audit_author_name
_audit_author_address
'Gang Shao'
;University Of Science And Technology Of China
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 O3'
_chemical_formula_sum            'C38 H32 O3'
_chemical_formula_weight         536.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H10O3
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                   12.4366(4)
_cell_length_b                   12.5553(3)
_cell_length_c                   20.7421(7)
_cell_angle_alpha                94.962(2)
_cell_angle_beta                 97.385(3)
_cell_angle_gamma                101.068(2)
_cell_volume                     3131.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7330
_cell_measurement_theta_min      3.9590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79932
_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            white
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.947
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    1.00    --  -41.76 -19.00  30.00  101
  2  ω    -62.00  33.00   1.00    1.00    --  -41.76  38.00-150.00   95
  3  ω    -60.00  -9.00   1.00    1.00    --  -41.76 125.00 -60.00   51
  4  ω     28.00  92.00   1.00    1.00    --   41.76-125.00 -60.00   64
  5  ω     51.00  92.00   1.00    1.00    --   41.76-125.00  60.00   41
  6  ω     28.00 100.00   1.00    2.00    --  106.05 -94.00-180.00   72
  7  ω    129.00 172.00   1.00    2.00    --  106.05 125.00 150.00   43
  8  ω    111.00 169.00   1.00    2.00    --  106.05  77.00 -30.00   58
  9  ω     34.00 119.00   1.00    2.00    --  106.05 -45.00-180.00   85
 10  ω    105.00 146.00   1.00    2.00    --  106.05  77.00 120.00   41
 11  ω    126.00 152.00   1.00    2.00    --  106.05  77.00-120.00   26
 12  ω    104.00 173.00   1.00    2.00    --  106.05  77.00 -90.00   69
 13  ω     24.00 105.00   1.00    2.00    --  106.05 -94.00 120.00   81
 14  ω     71.00 109.00   1.00    2.00    --  106.05-117.00 -91.00   38
 15  ω     68.00 126.00   1.00    2.00    --  106.05 -45.00-120.00   58
 16  ω     34.00 110.00   1.00    2.00    --  106.05-125.00 120.00   76
 17  ω     78.00 167.00   1.00    2.00    --  106.05  30.00  60.00   89
 18  ω     50.00 107.00   1.00    2.00    --  106.05 -94.00 -60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1054510000
_diffrn_orient_matrix_UB_12      0.0465601000
_diffrn_orient_matrix_UB_13      0.0495542000
_diffrn_orient_matrix_UB_21      0.0705846000
_diffrn_orient_matrix_UB_22      -0.0000343000
_diffrn_orient_matrix_UB_23      -0.0558362000
_diffrn_orient_matrix_UB_31      -0.0137320000
_diffrn_orient_matrix_UB_32      0.1169214000
_diffrn_orient_matrix_UB_33      -0.0104809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9182
_reflns_number_total             12133
_reflns_odcompleteness_completeness 99.98
_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 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         0.630
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00061(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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.042
_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)+(0.0824P)²+0.4241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1642
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00F), C00E(H00E), C00F(H00G), C00H(H00H),
 C00I(H00I), C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00B,H00D), C00W(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C010(H010), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004), O009(H009)
;
_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
O004 O 0.13598(13) 0.58891(12) 0.64201(8) 0.0608(4) Uani 1 1 d . . . . .
H004 H 0.183387 0.632171 0.628182 0.091 Uiso 1 1 calc R U . . .
O005 O 0.24113(15) 0.74935(12) 0.83704(8) 0.0682(4) Uani 1 1 d . . . . .
O006 O 0.02355(14) 0.12378(12) 0.81650(9) 0.0724(4) Uani 1 1 d . . . . .
O007 O 0.39304(13) 0.27471(11) 0.75569(10) 0.0705(4) Uani 1 1 d . . . . .
O008 O 0.34227(14) 0.65583(12) 0.61156(8) 0.0687(4) Uani 1 1 d . . . . .
O009 O 0.06758(14) 0.08892(13) 0.68887(9) 0.0712(4) Uani 1 1 d . . . . .
H009 H 0.047280 0.124425 0.718363 0.107 Uiso 1 1 calc R U . . .
C00A C 0.30370(15) 0.52604(13) 0.68549(8) 0.0413(4) Uani 1 1 d . . . . .
H00A H 0.329779 0.460191 0.696771 0.050 Uiso 1 1 calc R U . . .
C00B C 0.44513(16) 0.63850(14) 0.77801(9) 0.0459(4) Uani 1 1 d . . . . .
C00C C 0.32395(15) 0.60970(13) 0.74777(9) 0.0430(4) Uani 1 1 d . . . . .
H00C H 0.303030 0.676861 0.734506 0.052 Uiso 1 1 calc R U . . .
C00D C 0.33297(15) 0.08440(14) 0.75539(9) 0.0451(4) Uani 1 1 d . . . . .
H00F H 0.367251 0.025014 0.770224 0.054 Uiso 1 1 calc R U . . .
C00E C 0.12690(16) 0.53162(14) 0.77003(9) 0.0467(4) Uani 1 1 d . . . . .
H00E H 0.100659 0.595768 0.755732 0.056 Uiso 1 1 calc R U . . .
C00F C 0.14294(15) 0.01028(14) 0.78586(9) 0.0450(4) Uani 1 1 d . . . . .
H00G H 0.163597 -0.056784 0.799489 0.054 Uiso 1 1 calc R U . . .
C00G C 0.15975(15) 0.41055(15) 0.59635(9) 0.0479(4) Uani 1 1 d . . . . .
C00H C 0.24593(15) 0.10359(14) 0.79936(10) 0.0460(4) Uani 1 1 d . . . . .
H00H H 0.222145 0.170927 0.788934 0.055 Uiso 1 1 calc R U . . .
C00I C 0.25133(16) 0.56896(14) 0.79932(9) 0.0450(4) Uani 1 1 d . . . . .
H00I H 0.277748 0.508238 0.818389 0.054 Uiso 1 1 calc R U . . .
C00J C 0.17841(16) 0.49440(14) 0.65693(9) 0.0460(4) Uani 1 1 d . . . . .
C00K C 0.29691(15) 0.12045(15) 0.87089(10) 0.0505(4) Uani 1 1 d . . . . .
C00L C 0.00732(16) -0.03147(16) 0.87256(10) 0.0519(4) Uani 1 1 d . . . . .
C00M C 0.28425(16) 0.05529(16) 0.68190(10) 0.0495(4) Uani 1 1 d . . . . .
H00M H 0.260843 0.119819 0.666100 0.059 Uiso 1 1 calc R U . . .
C00N C 0.09307(16) -0.00993(16) 0.71164(10) 0.0508(4) Uani 1 1 d . . . . .
C00O C -0.01013(16) -0.10156(17) 0.70178(10) 0.0527(4) Uani 1 1 d . . . . .
C00P C 0.05948(16) 0.48931(15) 0.82202(10) 0.0509(4) Uani 1 1 d . . . . .
C00Q C 0.36997(17) 0.57756(15) 0.63524(9) 0.0486(4) Uani 1 1 d . . . . .
C00R C 0.54255(16) 0.18562(15) 0.77176(9) 0.0491(4) Uani 1 1 d . . . . .
C00S C 0.42219(16) 0.18838(15) 0.76177(10) 0.0494(4) Uani 1 1 d . . . . .
C00T C 0.11335(16) 0.44802(15) 0.70964(10) 0.0497(4) Uani 1 1 d . . . . .
H00B H 0.138957 0.383658 0.722587 0.060 Uiso 1 1 calc R U . . .
H00D H 0.035451 0.425965 0.691613 0.060 Uiso 1 1 calc R U . . .
C00U C 0.11269(17) 0.43280(17) 0.53588(10) 0.0541(4) Uani 1 1 d . . . . .
H00U H 0.093131 0.500072 0.531949 0.065 Uiso 1 1 calc R U . . .
C00V C 0.37453(16) 0.02960(17) 0.64382(10) 0.0535(4) Uani 1 1 d . . . . .
C00W C 0.18194(16) -0.03780(17) 0.67273(10) 0.0538(4) Uani 1 1 d . . . . .
H00J H 0.151421 -0.052896 0.626658 0.065 Uiso 1 1 calc R U . . .
H00K H 0.203843 -0.103300 0.686659 0.065 Uiso 1 1 calc R U . . .
C00X C 0.05553(15) 0.03940(15) 0.82519(10) 0.0509(4) Uani 1 1 d . . . . .
C00Y C 0.46737(17) 0.53807(16) 0.61576(9) 0.0516(4) Uani 1 1 d . . . . .
C00Z C 0.26256(17) 0.66393(15) 0.85287(10) 0.0513(4) Uani 1 1 d . . . . .
C010 C 0.61783(18) 0.28141(18) 0.76806(11) 0.0579(5) Uani 1 1 d . . . . .
H010 H 0.591937 0.344445 0.759986 0.070 Uiso 1 1 calc R U . . .
C011 C 0.29806(18) 0.65411(17) 0.92323(10) 0.0574(5) Uani 1 1 d . . . . .
C012 C 0.50160(18) 0.55990(17) 0.79928(11) 0.0579(5) Uani 1 1 d . . . . .
H012 H 0.464642 0.487275 0.794861 0.069 Uiso 1 1 calc R U . . .
C013 C 0.09445(19) 0.3561(2) 0.48127(10) 0.0625(5) Uani 1 1 d . . . . .
H013 H 0.062109 0.372072 0.441251 0.075 Uiso 1 1 calc R U . . .
C014 C 0.12374(19) 0.25703(19) 0.48587(11) 0.0644(6) Uani 1 1 d . . . . .
H014 H 0.112514 0.206221 0.449010 0.077 Uiso 1 1 calc R U . . .
C015 C 0.33271(18) 0.03704(19) 0.90101(11) 0.0628(5) Uani 1 1 d . . . . .
H015 H 0.324777 -0.030951 0.877173 0.075 Uiso 1 1 calc R U . . .
C016 C 0.0447(2) -0.12331(18) 0.89003(12) 0.0640(5) Uani 1 1 d . . . . .
H016 H 0.101976 -0.144682 0.870847 0.077 Uiso 1 1 calc R U . . .
C017 C -0.00224(19) -0.20928(18) 0.70624(12) 0.0640(5) Uani 1 1 d . . . . .
H017 H 0.067356 -0.226777 0.713263 0.077 Uiso 1 1 calc R U . . .
C018 C 0.5032(2) 0.74589(17) 0.78588(12) 0.0643(6) Uani 1 1 d . . . . .
H018 H 0.467763 0.800579 0.772125 0.077 Uiso 1 1 calc R U . . .
C019 C 0.5307(2) 0.59911(18) 0.57465(11) 0.0635(5) Uani 1 1 d . . . . .
H019 H 0.510376 0.661857 0.560742 0.076 Uiso 1 1 calc R U . . .
C01A C 0.40932(19) -0.06825(19) 0.64543(13) 0.0670(6) Uani 1 1 d . . . . .
H01A H 0.371679 -0.123304 0.666345 0.080 Uiso 1 1 calc R U . . .
C01B C -0.01082(19) 0.55019(18) 0.84722(12) 0.0632(5) Uani 1 1 d . . . . .
H01B H -0.018856 0.615146 0.830606 0.076 Uiso 1 1 calc R U . . .
C01C C -0.11507(18) -0.0785(2) 0.69101(12) 0.0685(6) Uani 1 1 d . . . . .
H01C H -0.123054 -0.007130 0.686959 0.082 Uiso 1 1 calc R U . . .
C01D C 0.0676(2) 0.39226(18) 0.84673(12) 0.0652(5) Uani 1 1 d . . . . .
H01D H 0.112685 0.349243 0.829764 0.078 Uiso 1 1 calc R U . . .
C01E C 0.1880(2) 0.30967(17) 0.60023(11) 0.0616(5) Uani 1 1 d . . . . .
H01E H 0.219686 0.292892 0.640201 0.074 Uiso 1 1 calc R U . . .
C01F C 0.1700(2) 0.23320(19) 0.54553(12) 0.0682(6) Uani 1 1 d . . . . .
H01F H 0.189114 0.165670 0.549115 0.082 Uiso 1 1 calc R U . . .
C01G C -0.07916(18) -0.0019(2) 0.90219(12) 0.0666(6) Uani 1 1 d . . . . .
H01G H -0.105106 0.060016 0.891625 0.080 Uiso 1 1 calc R U . . .
C01H C 0.3092(2) 0.21998(19) 0.90807(13) 0.0714(6) Uani 1 1 d . . . . .
H01H H 0.284953 0.277318 0.889150 0.086 Uiso 1 1 calc R U . . .
C01I C 0.4999(2) 0.44518(19) 0.63494(12) 0.0668(6) Uani 1 1 d . . . . .
H01I H 0.459472 0.403199 0.661895 0.080 Uiso 1 1 calc R U . . .
C01J C 0.6124(2) 0.5878(2) 0.82706(13) 0.0709(6) Uani 1 1 d . . . . .
H01J H 0.648921 0.533822 0.840817 0.085 Uiso 1 1 calc R U . . .
C01K C 0.58363(19) 0.09368(19) 0.78322(14) 0.0711(6) Uani 1 1 d . . . . .
H01K H 0.535018 0.028648 0.786196 0.085 Uiso 1 1 calc R U . . .
C01L C 0.73024(19) 0.2846(2) 0.77613(13) 0.0721(6) Uani 1 1 d . . . . .
H01L H 0.779465 0.349660 0.773993 0.087 Uiso 1 1 calc R U . . .
C01M C 0.6213(2) 0.5674(2) 0.55506(13) 0.0753(7) Uani 1 1 d . . . . .
H01M H 0.662254 0.608606 0.528023 0.090 Uiso 1 1 calc R U . . .
C01N C 0.2944(2) 0.7392(2) 0.96901(13) 0.0754(7) Uani 1 1 d . . . . .
H01N H 0.267907 0.799345 0.955575 0.091 Uiso 1 1 calc R U . . .
C01O C 0.4303(2) 0.1091(2) 0.61042(12) 0.0699(6) Uani 1 1 d . . . . .
H01O H 0.406860 0.174794 0.607502 0.084 Uiso 1 1 calc R U . . .
C01P C 0.3806(2) 0.0531(3) 0.96658(13) 0.0789(7) Uani 1 1 d . . . . .
H01P H 0.403912 -0.004016 0.986229 0.095 Uiso 1 1 calc R U . . .
C01Q C -0.0961(2) -0.2916(2) 0.70044(13) 0.0740(6) Uani 1 1 d . . . . .
H01Q H -0.088814 -0.363544 0.702784 0.089 Uiso 1 1 calc R U . . .
C01R C 0.6679(2) 0.6942(2) 0.83426(13) 0.0790(7) Uani 1 1 d . . . . .
H01R H 0.742131 0.712952 0.852809 0.095 Uiso 1 1 calc R U . . .
C01S C 0.7695(2) 0.1920(2) 0.78732(14) 0.0765(7) Uani 1 1 d . . . . .
H01S H 0.845308 0.193992 0.792802 0.092 Uiso 1 1 calc R U . . .
C01T C -0.1990(2) -0.2674(2) 0.69129(13) 0.0796(7) Uani 1 1 d . . . . .
H01T H -0.261949 -0.322239 0.688524 0.095 Uiso 1 1 calc R U . . .
C01U C -0.0024(2) -0.1838(2) 0.93588(14) 0.0787(7) Uani 1 1 d . . . . .
H01U H 0.024227 -0.244747 0.947767 0.094 Uiso 1 1 calc R U . . .
C01V C -0.0877(2) -0.1543(2) 0.96369(14) 0.0823(8) Uani 1 1 d . . . . .
H01V H -0.119679 -0.195557 0.994050 0.099 Uiso 1 1 calc R U . . .
C01W C 0.0096(2) 0.3577(2) 0.89641(14) 0.0779(7) Uani 1 1 d . . . . .
H01W H 0.016396 0.292155 0.912568 0.093 Uiso 1 1 calc R U . . .
C01X C -0.1261(2) -0.0637(3) 0.94678(13) 0.0818(8) Uani 1 1 d . . . . .
H01X H -0.184388 -0.043964 0.965635 0.098 Uiso 1 1 calc R U . . .
C01Y C 0.6526(2) 0.4744(2) 0.57507(14) 0.0822(7) Uani 1 1 d . . . . .
H01Y H 0.714738 0.453173 0.561752 0.099 Uiso 1 1 calc R U . . .
C020 C 0.6967(2) 0.0968(2) 0.79038(16) 0.0838(8) Uani 1 1 d . . . . .
H020 H 0.723051 0.033617 0.797302 0.101 Uiso 1 1 calc R U . . .
C021 C -0.2086(2) -0.1614(3) 0.68623(14) 0.0845(8) Uani 1 1 d . . . . .
H021 H -0.278561 -0.144743 0.679514 0.101 Uiso 1 1 calc R U . . .
C022 C -0.0693(2) 0.5155(2) 0.89688(14) 0.0793(7) Uani 1 1 d . . . . .
H022 H -0.116233 0.557170 0.913176 0.095 Uiso 1 1 calc R U . . .
C023 C -0.0580(2) 0.4198(2) 0.92199(13) 0.0799(7) Uani 1 1 d . . . . .
H023 H -0.095752 0.397221 0.955948 0.096 Uiso 1 1 calc R U . . .
C024 C 0.6135(2) 0.7724(2) 0.81402(14) 0.0829(8) Uani 1 1 d . . . . .
H024 H 0.651040 0.844934 0.819175 0.099 Uiso 1 1 calc R U . . .
C025 C 0.5919(2) 0.4137(2) 0.61459(15) 0.0846(8) Uani 1 1 d . . . . .
H025 H 0.612640 0.350721 0.627889 0.102 Uiso 1 1 calc R U . . .
C026 C 0.3932(2) 0.1528(3) 1.00197(14) 0.0936(9) Uani 1 1 d . . . . .
H026 H 0.426234 0.164066 1.045512 0.112 Uiso 1 1 calc R U . . .
C027 C 0.3361(3) 0.5656(2) 0.94531(13) 0.0916(9) Uani 1 1 d . . . . .
H027 H 0.337679 0.506179 0.915622 0.110 Uiso 1 1 calc R U . . .
C028 C 0.4994(2) -0.0854(2) 0.61633(16) 0.0876(8) Uani 1 1 d . . . . .
H028 H 0.522433 -0.151469 0.618105 0.105 Uiso 1 1 calc R U . . .
C029 C 0.3572(3) 0.2355(3) 0.97332(16) 0.0956(10) Uani 1 1 d . . . . .
H029 H 0.364852 0.303045 0.997614 0.115 Uiso 1 1 calc R U . . .
C02A C 0.5550(2) -0.0052(3) 0.58487(16) 0.0979(10) Uani 1 1 d . . . . .
H02A H 0.616156 -0.016618 0.565835 0.117 Uiso 1 1 calc R U . . .
C02B C 0.5208(3) 0.0910(3) 0.58141(15) 0.0935(9) Uani 1 1 d . . . . .
H02B H 0.558086 0.144891 0.559549 0.112 Uiso 1 1 calc R U . . .
C02C C 0.3296(3) 0.7361(3) 1.03474(14) 0.0970(10) Uani 1 1 d . . . . .
H02C H 0.326974 0.794344 1.065002 0.116 Uiso 1 1 calc R U . . .
C02D C 0.3681(3) 0.6483(3) 1.05560(13) 0.1003(10) Uani 1 1 d . . . . .
H02D H 0.391540 0.646394 1.099832 0.120 Uiso 1 1 calc R U . . .
C02E C 0.3719(4) 0.5642(3) 1.01132(15) 0.1133(13) Uani 1 1 d . . . . .
H02E H 0.398875 0.504599 1.025259 0.136 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
O004 H004 0.8200 . ?
O004 C00J 1.430(2) . ?
O005 C00Z 1.215(2) . ?
O006 C00X 1.220(2) . ?
O007 C00S 1.219(2) . ?
O008 C00Q 1.223(2) . ?
O009 H009 0.8200 . ?
O009 C00N 1.441(2) . ?
C00A H00A 0.9800 . ?
C00A C00C 1.554(2) . ?
C00A C00J 1.556(3) . ?
C00A C00Q 1.522(3) . ?
C00B C00C 1.518(3) . ?
C00B C012 1.387(3) . ?
C00B C018 1.387(3) . ?
C00C H00C 0.9800 . ?
C00C C00I 1.545(3) . ?
C00D H00F 0.9800 . ?
C00D C00H 1.542(2) . ?
C00D C00M 1.551(3) . ?
C00D C00S 1.526(3) . ?
C00E H00E 0.9800 . ?
C00E C00I 1.554(3) . ?
C00E C00P 1.519(3) . ?
C00E C00T 1.533(3) . ?
C00F H00G 0.9800 . ?
C00F C00H 1.538(3) . ?
C00F C00N 1.564(3) . ?
C00F C00X 1.520(2) . ?
C00G C00J 1.531(3) . ?
C00G C00U 1.389(3) . ?
C00G C01E 1.384(3) . ?
C00H H00H 0.9800 . ?
C00H C00K 1.517(3) . ?
C00I H00I 0.9800 . ?
C00I C00Z 1.530(3) . ?
C00J C00T 1.532(3) . ?
C00K C015 1.381(3) . ?
C00K C01H 1.382(3) . ?
C00L C00X 1.488(3) . ?
C00L C016 1.383(3) . ?
C00L C01G 1.398(3) . ?
C00M H00M 0.9800 . ?
C00M C00V 1.520(3) . ?
C00M C00W 1.533(3) . ?
C00N C00O 1.529(3) . ?
C00N C00W 1.525(3) . ?
C00O C017 1.385(3) . ?
C00O C01C 1.385(3) . ?
C00P C01B 1.388(3) . ?
C00P C01D 1.378(3) . ?
C00Q C00Y 1.483(3) . ?
C00R C00S 1.492(3) . ?
C00R C010 1.390(3) . ?
C00R C01K 1.376(3) . ?
C00T H00B 0.9700 . ?
C00T H00D 0.9700 . ?
C00U H00U 0.9300 . ?
C00U C013 1.387(3) . ?
C00V C01A 1.380(3) . ?
C00V C01O 1.391(3) . ?
C00W H00J 0.9700 . ?
C00W H00K 0.9700 . ?
C00Y C019 1.410(3) . ?
C00Y C01I 1.379(3) . ?
C00Z C011 1.492(3) . ?
C010 H010 0.9300 . ?
C010 C01L 1.379(3) . ?
C011 C01N 1.378(3) . ?
C011 C027 1.380(4) . ?
C012 H012 0.9300 . ?
C012 C01J 1.389(3) . ?
C013 H013 0.9300 . ?
C013 C014 1.369(3) . ?
C014 H014 0.9300 . ?
C014 C01F 1.378(3) . ?
C015 H015 0.9300 . ?
C015 C01P 1.394(3) . ?
C016 H016 0.9300 . ?
C016 C01U 1.386(3) . ?
C017 H017 0.9300 . ?
C017 C01Q 1.387(3) . ?
C018 H018 0.9300 . ?
C018 C024 1.385(4) . ?
C019 H019 0.9300 . ?
C019 C01M 1.362(3) . ?
C01A H01A 0.9300 . ?
C01A C028 1.382(3) . ?
C01B H01B 0.9300 . ?
C01B C022 1.389(3) . ?
C01C H01C 0.9300 . ?
C01C C021 1.391(4) . ?
C01D H01D 0.9300 . ?
C01D C01W 1.385(3) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.387(3) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01X 1.374(4) . ?
C01H H01H 0.9300 . ?
C01H C029 1.389(4) . ?
C01I H01I 0.9300 . ?
C01I C025 1.383(3) . ?
C01J H01J 0.9300 . ?
C01J C01R 1.368(4) . ?
C01K H01K 0.9300 . ?
C01K C020 1.387(3) . ?
C01L H01L 0.9300 . ?
C01L C01S 1.371(4) . ?
C01M H01M 0.9300 . ?
C01M C01Y 1.380(4) . ?
C01N H01N 0.9300 . ?
C01N C02C 1.384(4) . ?
C01O H01O 0.9300 . ?
C01O C02B 1.388(4) . ?
C01P H01P 0.9300 . ?
C01P C026 1.366(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C01T 1.366(4) . ?
C01R H01R 0.9300 . ?
C01R C024 1.361(4) . ?
C01S H01S 0.9300 . ?
C01S C020 1.366(4) . ?
C01T H01T 0.9300 . ?
C01T C021 1.370(4) . ?
C01U H01U 0.9300 . ?
C01U C01V 1.367(4) . ?
C01V H01V 0.9300 . ?
C01V C01X 1.370(4) . ?
C01W H01W 0.9300 . ?
C01W C023 1.375(4) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C025 1.368(4) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C022 C023 1.375(4) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C029 1.359(5) . ?
C027 H027 0.9300 . ?
C027 C02E 1.387(4) . ?
C028 H028 0.9300 . ?
C028 C02A 1.371(5) . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02A C02B 1.360(4) . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C02C C02D 1.366(5) . ?
C02D H02D 0.9300 . ?
C02D C02E 1.350(5) . ?
C02E H02E 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00J O004 H004 109.5 . . ?
C00N O009 H009 109.5 . . ?
C00C C00A H00A 109.2 . . ?
C00C C00A C00J 110.97(14) . . ?
C00J C00A H00A 109.2 . . ?
C00Q C00A H00A 109.2 . . ?
C00Q C00A C00C 108.17(14) . . ?
C00Q C00A C00J 110.16(15) . . ?
C012 C00B C00C 121.91(16) . . ?
C012 C00B C018 117.54(19) . . ?
C018 C00B C00C 120.55(18) . . ?
C00A C00C H00C 107.5 . . ?
C00B C00C C00A 111.90(14) . . ?
C00B C00C H00C 107.5 . . ?
C00B C00C C00I 110.07(15) . . ?
C00I C00C C00A 111.99(14) . . ?
C00I C00C H00C 107.5 . . ?
C00H C00D H00F 108.9 . . ?
C00H C00D C00M 113.44(15) . . ?
C00M C00D H00F 108.9 . . ?
C00S C00D H00F 108.9 . . ?
C00S C00D C00H 108.93(15) . . ?
C00S C00D C00M 107.64(15) . . ?
C00I C00E H00E 107.7 . . ?
C00P C00E H00E 107.7 . . ?
C00P C00E C00I 110.40(16) . . ?
C00P C00E C00T 112.98(16) . . ?
C00T C00E H00E 107.7 . . ?
C00T C00E C00I 110.10(15) . . ?
C00H C00F H00G 109.1 . . ?
C00H C00F C00N 111.54(16) . . ?
C00N C00F H00G 109.1 . . ?
C00X C00F H00G 109.1 . . ?
C00X C00F C00H 109.17(15) . . ?
C00X C00F C00N 108.83(15) . . ?
C00U C00G C00J 121.04(17) . . ?
C01E C00G C00J 121.09(17) . . ?
C01E C00G C00U 117.86(18) . . ?
C00D C00H H00H 107.7 . . ?
C00F C00H C00D 111.62(15) . . ?
C00F C00H H00H 107.7 . . ?
C00K C00H C00D 110.45(15) . . ?
C00K C00H C00F 111.59(16) . . ?
C00K C00H H00H 107.7 . . ?
C00C C00I C00E 112.36(15) . . ?
C00C C00I H00I 109.5 . . ?
C00E C00I H00I 109.5 . . ?
C00Z C00I C00C 107.75(15) . . ?
C00Z C00I C00E 108.22(15) . . ?
C00Z C00I H00I 109.5 . . ?
O004 C00J C00A 110.99(15) . . ?
O004 C00J C00G 111.03(15) . . ?
O004 C00J C00T 104.89(15) . . ?
C00G C00J C00A 110.27(15) . . ?
C00G C00J C00T 110.58(15) . . ?
C00T C00J C00A 108.95(15) . . ?
C015 C00K C00H 121.18(17) . . ?
C015 C00K C01H 117.8(2) . . ?
C01H C00K C00H 121.1(2) . . ?
C016 C00L C00X 123.80(17) . . ?
C016 C00L C01G 118.2(2) . . ?
C01G C00L C00X 118.00(19) . . ?
C00D C00M H00M 107.9 . . ?
C00V C00M C00D 109.16(15) . . ?
C00V C00M H00M 107.9 . . ?
C00V C00M C00W 113.12(17) . . ?
C00W C00M C00D 110.65(16) . . ?
C00W C00M H00M 107.9 . . ?
O009 C00N C00F 110.67(16) . . ?
O009 C00N C00O 111.28(16) . . ?
O009 C00N C00W 105.35(16) . . ?
C00O C00N C00F 108.92(16) . . ?
C00W C00N C00F 108.28(15) . . ?
C00W C00N C00O 112.28(17) . . ?
C017 C00O C00N 121.39(18) . . ?
C017 C00O C01C 117.8(2) . . ?
C01C C00O C00N 120.7(2) . . ?
C01B C00P C00E 120.01(18) . . ?
C01D C00P C00E 121.96(18) . . ?
C01D C00P C01B 118.0(2) . . ?
O008 C00Q C00A 117.96(18) . . ?
O008 C00Q C00Y 119.60(18) . . ?
C00Y C00Q C00A 122.42(16) . . ?
C010 C00R C00S 117.97(18) . . ?
C01K C00R C00S 124.11(18) . . ?
C01K C00R C010 117.91(19) . . ?
O007 C00S C00D 118.31(17) . . ?
O007 C00S C00R 119.89(17) . . ?
C00R C00S C00D 121.72(16) . . ?
C00E C00T H00B 109.2 . . ?
C00E C00T H00D 109.2 . . ?
C00J C00T C00E 111.86(15) . . ?
C00J C00T H00B 109.2 . . ?
C00J C00T H00D 109.2 . . ?
H00B C00T H00D 107.9 . . ?
C00G C00U H00U 119.5 . . ?
C013 C00U C00G 120.9(2) . . ?
C013 C00U H00U 119.5 . . ?
C01A C00V C00M 121.73(19) . . ?
C01A C00V C01O 118.3(2) . . ?
C01O C00V C00M 119.79(19) . . ?
C00M C00W H00J 109.2 . . ?
C00M C00W H00K 109.2 . . ?
C00N C00W C00M 111.95(17) . . ?
C00N C00W H00J 109.2 . . ?
C00N C00W H00K 109.2 . . ?
H00J C00W H00K 107.9 . . ?
O006 C00X C00F 117.93(18) . . ?
O006 C00X C00L 119.53(17) . . ?
C00L C00X C00F 122.54(16) . . ?
C019 C00Y C00Q 117.93(19) . . ?
C01I C00Y C00Q 124.32(18) . . ?
C01I C00Y C019 117.8(2) . . ?
O005 C00Z C00I 118.37(18) . . ?
O005 C00Z C011 119.63(18) . . ?
C011 C00Z C00I 121.99(17) . . ?
C00R C010 H010 119.4 . . ?
C01L C010 C00R 121.1(2) . . ?
C01L C010 H010 119.4 . . ?
C01N C011 C00Z 118.2(2) . . ?
C01N C011 C027 117.8(2) . . ?
C027 C011 C00Z 123.97(19) . . ?
C00B C012 H012 119.4 . . ?
C00B C012 C01J 121.1(2) . . ?
C01J C012 H012 119.4 . . ?
C00U C013 H013 119.8 . . ?
C014 C013 C00U 120.4(2) . . ?
C014 C013 H013 119.8 . . ?
C013 C014 H014 120.3 . . ?
C013 C014 C01F 119.48(19) . . ?
C01F C014 H014 120.3 . . ?
C00K C015 H015 119.5 . . ?
C00K C015 C01P 121.0(2) . . ?
C01P C015 H015 119.5 . . ?
C00L C016 H016 119.7 . . ?
C00L C016 C01U 120.6(2) . . ?
C01U C016 H016 119.7 . . ?
C00O C017 H017 119.3 . . ?
C00O C017 C01Q 121.3(2) . . ?
C01Q C017 H017 119.3 . . ?
C00B C018 H018 119.7 . . ?
C024 C018 C00B 120.6(2) . . ?
C024 C018 H018 119.7 . . ?
C00Y C019 H019 119.6 . . ?
C01M C019 C00Y 120.8(2) . . ?
C01M C019 H019 119.6 . . ?
C00V C01A H01A 119.6 . . ?
C00V C01A C028 120.8(3) . . ?
C028 C01A H01A 119.6 . . ?
C00P C01B H01B 119.5 . . ?
C00P C01B C022 121.0(2) . . ?
C022 C01B H01B 119.5 . . ?
C00O C01C H01C 119.8 . . ?
C00O C01C C021 120.4(2) . . ?
C021 C01C H01C 119.8 . . ?
C00P C01D H01D 119.5 . . ?
C00P C01D C01W 121.1(2) . . ?
C01W C01D H01D 119.5 . . ?
C00G C01E H01E 119.4 . . ?
C00G C01E C01F 121.1(2) . . ?
C01F C01E H01E 119.4 . . ?
C014 C01F C01E 120.2(2) . . ?
C014 C01F H01F 119.9 . . ?
C01E C01F H01F 119.9 . . ?
C00L C01G H01G 119.7 . . ?
C01X C01G C00L 120.5(2) . . ?
C01X C01G H01G 119.7 . . ?
C00K C01H H01H 119.6 . . ?
C00K C01H C029 120.9(3) . . ?
C029 C01H H01H 119.6 . . ?
C00Y C01I H01I 119.6 . . ?
C00Y C01I C025 120.8(2) . . ?
C025 C01I H01I 119.6 . . ?
C012 C01J H01J 119.9 . . ?
C01R C01J C012 120.2(2) . . ?
C01R C01J H01J 119.9 . . ?
C00R C01K H01K 119.6 . . ?
C00R C01K C020 120.8(2) . . ?
C020 C01K H01K 119.6 . . ?
C010 C01L H01L 120.0 . . ?
C01S C01L C010 120.1(2) . . ?
C01S C01L H01L 120.0 . . ?
C019 C01M H01M 119.8 . . ?
C019 C01M C01Y 120.4(2) . . ?
C01Y C01M H01M 119.8 . . ?
C011 C01N H01N 119.6 . . ?
C011 C01N C02C 120.8(3) . . ?
C02C C01N H01N 119.6 . . ?
C00V C01O H01O 119.8 . . ?
C02B C01O C00V 120.4(3) . . ?
C02B C01O H01O 119.8 . . ?
C015 C01P H01P 120.0 . . ?
C026 C01P C015 120.0(3) . . ?
C026 C01P H01P 120.0 . . ?
C017 C01Q H01Q 119.9 . . ?
C01T C01Q C017 120.3(3) . . ?
C01T C01Q H01Q 119.9 . . ?
C01J C01R H01R 120.3 . . ?
C024 C01R C01J 119.3(2) . . ?
C024 C01R H01R 120.3 . . ?
C01L C01S H01S 120.2 . . ?
C020 C01S C01L 119.6(2) . . ?
C020 C01S H01S 120.2 . . ?
C01Q C01T H01T 120.4 . . ?
C01Q C01T C021 119.3(2) . . ?
C021 C01T H01T 120.4 . . ?
C016 C01U H01U 119.8 . . ?
C01V C01U C016 120.3(3) . . ?
C01V C01U H01U 119.8 . . ?
C01U C01V H01V 120.1 . . ?
C01U C01V C01X 119.9(2) . . ?
C01X C01V H01V 120.1 . . ?
C01D C01W H01W 119.8 . . ?
C023 C01W C01D 120.4(2) . . ?
C023 C01W H01W 119.8 . . ?
C01G C01X H01X 119.8 . . ?
C01V C01X C01G 120.5(2) . . ?
C01V C01X H01X 119.8 . . ?
C01M C01Y H01Y 120.2 . . ?
C025 C01Y C01M 119.6(2) . . ?
C025 C01Y H01Y 120.2 . . ?
C01K C020 H020 119.8 . . ?
C01S C020 C01K 120.5(2) . . ?
C01S C020 H020 119.8 . . ?
C01C C021 H021 119.5 . . ?
C01T C021 C01C 120.9(2) . . ?
C01T C021 H021 119.5 . . ?
C01B C022 H022 119.9 . . ?
C023 C022 C01B 120.1(2) . . ?
C023 C022 H022 119.9 . . ?
C01W C023 H023 120.3 . . ?
C022 C023 C01W 119.4(2) . . ?
C022 C023 H023 120.3 . . ?
C018 C024 H024 119.4 . . ?
C01R C024 C018 121.1(2) . . ?
C01R C024 H024 119.4 . . ?
C01I C025 H025 119.8 . . ?
C01Y C025 C01I 120.5(3) . . ?
C01Y C025 H025 119.8 . . ?
C01P C026 H026 120.1 . . ?
C029 C026 C01P 119.8(3) . . ?
C029 C026 H026 120.1 . . ?
C011 C027 H027 119.7 . . ?
C011 C027 C02E 120.7(3) . . ?
C02E C027 H027 119.7 . . ?
C01A C028 H028 119.9 . . ?
C02A C028 C01A 120.1(3) . . ?
C02A C028 H028 119.9 . . ?
C01H C029 H029 119.7 . . ?
C026 C029 C01H 120.5(3) . . ?
C026 C029 H029 119.7 . . ?
C028 C02A H02A 119.9 . . ?
C02B C02A C028 120.2(3) . . ?
C02B C02A H02A 119.9 . . ?
C01O C02B H02B 119.9 . . ?
C02A C02B C01O 120.2(3) . . ?
C02A C02B H02B 119.9 . . ?
C01N C02C H02C 119.7 . . ?
C02D C02C C01N 120.6(3) . . ?
C02D C02C H02C 119.7 . . ?
C02C C02D H02D 120.3 . . ?
C02E C02D C02C 119.3(3) . . ?
C02E C02D H02D 120.4 . . ?
C027 C02E H02E 119.6 . . ?
C02D C02E C027 120.8(3) . . ?
C02D C02E H02E 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C00J C00T C00E -58.13(19) . . . . ?
O005 C00Z C011 C01N 6.6(3) . . . . ?
O005 C00Z C011 C027 -172.4(3) . . . . ?
O008 C00Q C00Y C019 5.6(3) . . . . ?
O008 C00Q C00Y C01I -174.1(2) . . . . ?
O009 C00N C00O C017 165.49(19) . . . . ?
O009 C00N C00O C01C -17.5(3) . . . . ?
O009 C00N C00W C00M 57.7(2) . . . . ?
C00A C00C C00I C00E -51.40(19) . . . . ?
C00A C00C C00I C00Z -170.52(14) . . . . ?
C00A C00J C00T C00E 60.76(19) . . . . ?
C00A C00Q C00Y C019 -172.77(18) . . . . ?
C00A C00Q C00Y C01I 7.6(3) . . . . ?
C00B C00C C00I C00E -176.57(14) . . . . ?
C00B C00C C00I C00Z 64.32(18) . . . . ?
C00B C012 C01J C01R 0.3(4) . . . . ?
C00B C018 C024 C01R 0.4(4) . . . . ?
C00C C00A C00J O004 57.51(19) . . . . ?
C00C C00A C00J C00G -179.03(14) . . . . ?
C00C C00A C00J C00T -57.50(18) . . . . ?
C00C C00A C00Q O008 -67.2(2) . . . . ?
C00C C00A C00Q C00Y 111.21(18) . . . . ?
C00C C00B C012 C01J -179.8(2) . . . . ?
C00C C00B C018 C024 179.4(2) . . . . ?
C00C C00I C00Z O005 55.7(2) . . . . ?
C00C C00I C00Z C011 -124.68(19) . . . . ?
C00D C00H C00K C015 -66.4(2) . . . . ?
C00D C00H C00K C01H 113.5(2) . . . . ?
C00D C00M C00V C01A 75.9(2) . . . . ?
C00D C00M C00V C01O -99.0(2) . . . . ?
C00D C00M C00W C00N 57.0(2) . . . . ?
C00E C00I C00Z O005 -66.0(2) . . . . ?
C00E C00I C00Z C011 113.6(2) . . . . ?
C00E C00P C01B C022 -177.0(2) . . . . ?
C00E C00P C01D C01W 176.8(2) . . . . ?
C00F C00H C00K C015 58.4(2) . . . . ?
C00F C00H C00K C01H -121.7(2) . . . . ?
C00F C00N C00O C017 -72.2(2) . . . . ?
C00F C00N C00O C01C 104.8(2) . . . . ?
C00F C00N C00W C00M -60.7(2) . . . . ?
C00G C00J C00T C00E -177.90(15) . . . . ?
C00G C00U C013 C014 -0.7(3) . . . . ?
C00G C01E C01F C014 0.4(4) . . . . ?
C00H C00D C00M C00V -175.69(15) . . . . ?
C00H C00D C00M C00W -50.6(2) . . . . ?
C00H C00D C00S O007 -49.7(2) . . . . ?
C00H C00D C00S C00R 133.39(18) . . . . ?
C00H C00F C00N O009 -56.11(19) . . . . ?
C00H C00F C00N C00O -178.75(14) . . . . ?
C00H C00F C00N C00W 58.88(19) . . . . ?
C00H C00F C00X O006 57.8(2) . . . . ?
C00H C00F C00X C00L -123.10(19) . . . . ?
C00H C00K C015 C01P 179.3(2) . . . . ?
C00H C00K C01H C029 -179.2(2) . . . . ?
C00I C00E C00P C01B 108.2(2) . . . . ?
C00I C00E C00P C01D -70.2(2) . . . . ?
C00I C00E C00T C00J -58.4(2) . . . . ?
C00I C00Z C011 C01N -173.0(2) . . . . ?
C00I C00Z C011 C027 8.0(3) . . . . ?
C00J C00A C00C C00B 177.81(14) . . . . ?
C00J C00A C00C C00I 53.67(19) . . . . ?
C00J C00A C00Q O008 54.3(2) . . . . ?
C00J C00A C00Q C00Y -127.34(18) . . . . ?
C00J C00G C00U C013 -179.09(19) . . . . ?
C00J C00G C01E C01F 179.2(2) . . . . ?
C00K C015 C01P C026 -0.3(4) . . . . ?
C00K C01H C029 C026 0.0(4) . . . . ?
C00L C016 C01U C01V 1.0(4) . . . . ?
C00L C01G C01X C01V 1.0(4) . . . . ?
C00M C00D C00H C00F 49.6(2) . . . . ?
C00M C00D C00H C00K 174.39(15) . . . . ?
C00M C00D C00S O007 73.7(2) . . . . ?
C00M C00D C00S C00R -103.2(2) . . . . ?
C00M C00V C01A C028 -172.9(2) . . . . ?
C00M C00V C01O C02B 173.0(2) . . . . ?
C00N C00F C00H C00D -53.73(19) . . . . ?
C00N C00F C00H C00K -177.86(14) . . . . ?
C00N C00F C00X O006 -64.2(2) . . . . ?
C00N C00F C00X C00L 114.95(19) . . . . ?
C00N C00O C017 C01Q 176.8(2) . . . . ?
C00N C00O C01C C021 -175.9(2) . . . . ?
C00O C00N C00W C00M 178.97(16) . . . . ?
C00O C017 C01Q C01T -1.2(4) . . . . ?
C00O C01C C021 C01T -0.8(4) . . . . ?
C00P C00E C00I C00C 178.38(14) . . . . ?
C00P C00E C00I C00Z -62.78(19) . . . . ?
C00P C00E C00T C00J 177.68(15) . . . . ?
C00P C01B C022 C023 0.1(4) . . . . ?
C00P C01D C01W C023 0.3(4) . . . . ?
C00Q C00A C00C C00B -61.25(18) . . . . ?
C00Q C00A C00C C00I 174.61(14) . . . . ?
C00Q C00A C00J O004 -62.26(19) . . . . ?
C00Q C00A C00J C00G 61.20(18) . . . . ?
C00Q C00A C00J C00T -177.26(14) . . . . ?
C00Q C00Y C019 C01M 179.9(2) . . . . ?
C00Q C00Y C01I C025 179.9(2) . . . . ?
C00R C010 C01L C01S 0.7(4) . . . . ?
C00R C01K C020 C01S 1.2(5) . . . . ?
C00S C00D C00H C00F 169.47(15) . . . . ?
C00S C00D C00H C00K -65.76(19) . . . . ?
C00S C00D C00M C00V 63.73(19) . . . . ?
C00S C00D C00M C00W -171.16(15) . . . . ?
C00S C00R C010 C01L -179.3(2) . . . . ?
C00S C00R C01K C020 178.3(2) . . . . ?
C00T C00E C00I C00C 52.95(19) . . . . ?
C00T C00E C00I C00Z 171.79(15) . . . . ?
C00T C00E C00P C01B -128.0(2) . . . . ?
C00T C00E C00P C01D 53.6(3) . . . . ?
C00U C00G C00J O004 3.3(3) . . . . ?
C00U C00G C00J C00A -120.15(19) . . . . ?
C00U C00G C00J C00T 119.3(2) . . . . ?
C00U C00G C01E C01F 0.0(3) . . . . ?
C00U C013 C014 C01F 1.0(3) . . . . ?
C00V C00M C00W C00N 179.79(16) . . . . ?
C00V C01A C028 C02A -0.6(4) . . . . ?
C00V C01O C02B C02A 0.7(4) . . . . ?
C00W C00M C00V C01A -47.8(3) . . . . ?
C00W C00M C00V C01O 137.4(2) . . . . ?
C00W C00N C00O C017 47.7(3) . . . . ?
C00W C00N C00O C01C -135.3(2) . . . . ?
C00X C00F C00H C00D -174.04(15) . . . . ?
C00X C00F C00H C00K 61.83(19) . . . . ?
C00X C00F C00N O009 64.4(2) . . . . ?
C00X C00F C00N C00O -58.25(19) . . . . ?
C00X C00F C00N C00W 179.39(15) . . . . ?
C00X C00L C016 C01U 178.3(2) . . . . ?
C00X C00L C01G C01X -179.4(2) . . . . ?
C00Y C019 C01M C01Y 0.1(4) . . . . ?
C00Y C01I C025 C01Y 0.1(5) . . . . ?
C00Z C011 C01N C02C -177.9(2) . . . . ?
C00Z C011 C027 C02E 177.4(3) . . . . ?
C010 C00R C00S O007 -5.6(3) . . . . ?
C010 C00R C00S C00D 171.29(18) . . . . ?
C010 C00R C01K C020 -0.4(4) . . . . ?
C010 C01L C01S C020 0.0(4) . . . . ?
C011 C01N C02C C02D -0.4(5) . . . . ?
C011 C027 C02E C02D 1.5(6) . . . . ?
C012 C00B C00C C00A -59.2(2) . . . . ?
C012 C00B C00C C00I 66.0(2) . . . . ?
C012 C00B C018 C024 0.0(3) . . . . ?
C012 C01J C01R C024 0.1(4) . . . . ?
C013 C014 C01F C01E -0.9(4) . . . . ?
C015 C00K C01H C029 0.8(3) . . . . ?
C015 C01P C026 C029 1.1(4) . . . . ?
C016 C00L C00X O006 -174.1(2) . . . . ?
C016 C00L C00X C00F 6.8(3) . . . . ?
C016 C00L C01G C01X -0.8(3) . . . . ?
C016 C01U C01V C01X -0.8(4) . . . . ?
C017 C00O C01C C021 1.2(4) . . . . ?
C017 C01Q C01T C021 1.7(4) . . . . ?
C018 C00B C00C C00A 121.4(2) . . . . ?
C018 C00B C00C C00I -113.4(2) . . . . ?
C018 C00B C012 C01J -0.4(3) . . . . ?
C019 C00Y C01I C025 0.3(4) . . . . ?
C019 C01M C01Y C025 0.3(4) . . . . ?
C01A C00V C01O C02B -2.0(4) . . . . ?
C01A C028 C02A C02B -0.8(5) . . . . ?
C01B C00P C01D C01W -1.7(4) . . . . ?
C01B C022 C023 C01W -1.5(4) . . . . ?
C01C C00O C017 C01Q -0.3(3) . . . . ?
C01D C00P C01B C022 1.4(4) . . . . ?
C01D C01W C023 C022 1.3(4) . . . . ?
C01E C00G C00J O004 -175.95(18) . . . . ?
C01E C00G C00J C00A 60.6(2) . . . . ?
C01E C00G C00J C00T -59.9(2) . . . . ?
C01E C00G C00U C013 0.2(3) . . . . ?
C01G C00L C00X O006 4.4(3) . . . . ?
C01G C00L C00X C00F -174.74(18) . . . . ?
C01G C00L C016 C01U -0.2(3) . . . . ?
C01H C00K C015 C01P -0.6(3) . . . . ?
C01I C00Y C019 C01M -0.4(3) . . . . ?
C01J C01R C024 C018 -0.5(4) . . . . ?
C01K C00R C00S O007 175.7(2) . . . . ?
C01K C00R C00S C00D -7.4(3) . . . . ?
C01K C00R C010 C01L -0.5(3) . . . . ?
C01L C01S C020 C01K -1.0(5) . . . . ?
C01M C01Y C025 C01I -0.4(5) . . . . ?
C01N C011 C027 C02E -1.6(5) . . . . ?
C01N C02C C02D C02E 0.2(5) . . . . ?
C01O C00V C01A C028 2.0(4) . . . . ?
C01P C026 C029 C01H -0.9(5) . . . . ?
C01Q C01T C021 C01C -0.7(4) . . . . ?
C01U C01V C01X C01G -0.3(4) . . . . ?
C027 C011 C01N C02C 1.1(4) . . . . ?
C028 C02A C02B C01O 0.8(5) . . . . ?
C02C C02D C02E C027 -0.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 351.5 117.2 ?

_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 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.656
