# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_11_a
_database_code_depnum_ccdc_archive 'CCDC 2335723'
loop_
_audit_author_name
_audit_author_address
'Fei Zeng'
;Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C93 H84 O12'
_chemical_formula_sum            'C93 H84 O12'
_chemical_formula_weight         1393.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.393(2)
_cell_length_b                   18.6985(19)
_cell_length_c                   19.754(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.1040(10)
_cell_angle_gamma                90
_cell_volume                     8258.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         0.911
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9990
_reflns_number_total             18781
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         18781
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.077
_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)+(0.1445P)²+0.6773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2624
_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. Restrained distances
 O00W-C02X
 1.45 with sigma of 0.001
3. Rigid bond restraints
 O00W, C02X
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.0025
4.a Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C01S(H01D,H01F), C01U(H01G,H01H)
4.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00V(H00V), C013(H013), C015(H015), C017(H017),
 C01C(H01C), C01E(H01E), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02C(H02J),
 C02D(H02K), C02E(H02L), C02F(H02M), C02H(H02Q), C02L(H02Z), C02M(H02),
 C02N(H1), C02O(H2), C02P(H3), C02Q(H4), C02S(H6), C02T(H7)
4.c Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C02B(H02G,H02H,H02I), C02G(H02N,
 H02O,H02P), C02I(H02R,H02S,H02T), C02J(H02U,H02V,H02W), C02K(H02X,H02Y,H),
 C02R(H5,HA,HB), C02V(H8,HC,HD), C02X(H9,HE,HF), C02Y(H10,HG,HH), C02Z(H11,HI,
 HJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.90596(8) 0.77623(9) 0.39907(9) 0.0636(5) Uani 1 1 d . . . . .
O002 O 0.57927(8) 0.95768(10) 0.71086(12) 0.0799(6) Uani 1 1 d . . . . .
O003 O 0.58893(9) 0.34685(11) 0.58600(13) 0.0864(7) Uani 1 1 d . . . . .
O004 O 0.71424(8) 0.47991(11) 0.45153(11) 0.0770(6) Uani 1 1 d . . . . .
O005 O 0.89453(10) 0.77853(10) 0.67342(10) 0.0765(6) Uani 1 1 d . . . . .
O006 O 0.94972(8) 0.56406(10) 0.54927(12) 0.0768(6) Uani 1 1 d . . . . .
O007 O 0.79419(9) 0.91505(12) 0.51064(11) 0.0798(6) Uani 1 1 d . . . . .
O008 O 0.71790(9) 0.72246(11) 0.81725(14) 0.0914(7) Uani 1 1 d . . . . .
O009 O 0.79892(10) 0.97248(13) 0.78477(12) 0.0892(7) Uani 1 1 d . . . . .
O00A O 0.53935(11) 0.70409(12) 0.68533(11) 0.0897(7) Uani 1 1 d . . . . .
C00B C 0.90290(10) 0.78015(12) 0.46744(13) 0.0499(6) Uani 1 1 d . . . . .
C00C C 0.59658(10) 0.65252(12) 0.79312(13) 0.0498(6) Uani 1 1 d . . . . .
C00D C 0.85282(12) 0.58591(12) 0.47818(14) 0.0550(6) Uani 1 1 d . . . . .
C00E C 0.60133(11) 0.72323(12) 0.83029(13) 0.0511(6) Uani 1 1 d . . . . .
C00F C 0.88706(11) 0.71593(12) 0.49426(13) 0.0511(6) Uani 1 1 d . . . . .
C00G C 0.96106(11) 1.02262(12) 0.67011(13) 0.0520(6) Uani 1 1 d . . . . .
C00H C 0.91246(10) 0.84169(12) 0.50728(14) 0.0522(6) Uani 1 1 d . . . . .
H00H H 0.922944 0.883563 0.488457 0.063 Uiso 1 1 calc R U . . .
O00I O 0.64687(12) 0.46604(11) 0.83180(15) 0.1035(8) Uani 1 1 d . . . . .
C00J C 0.73884(11) 0.41466(12) 0.59638(13) 0.0511(6) Uani 1 1 d . . . . .
C00K C 0.59153(11) 0.84326(13) 0.77141(13) 0.0542(6) Uani 1 1 d . . . . .
H00K H 0.553783 0.847117 0.777714 0.065 Uiso 1 1 calc R U . . .
C00L C 0.58531(11) 0.73302(12) 0.88896(13) 0.0499(5) Uani 1 1 d . . . . .
C00M C 0.78761(10) 0.40169(12) 0.56324(13) 0.0520(6) Uani 1 1 d . . . . .
C00N C 0.89135(11) 0.54359(12) 0.52935(14) 0.0556(6) Uani 1 1 d . . . . .
C00O C 0.62630(11) 0.78295(12) 0.79705(13) 0.0517(6) Uani 1 1 d . . . . .
C00P C 0.85167(11) 0.92751(12) 0.63232(14) 0.0546(6) Uani 1 1 d . . . . .
C00Q C 0.95857(11) 0.95154(12) 0.63564(13) 0.0528(6) Uani 1 1 d . . . . .
C00R C 0.81018(11) 0.46556(12) 0.53334(14) 0.0518(6) Uani 1 1 d . . . . .
C00S C 0.64534(11) 0.43693(12) 0.65682(13) 0.0523(6) Uani 1 1 d . . . . .
C00T C 0.56914(12) 0.64580(13) 0.72122(14) 0.0576(6) Uani 1 1 d . . . . .
C00U C 0.90666(10) 0.84216(12) 0.57541(13) 0.0504(6) Uani 1 1 d . . . . .
C00V C 0.87002(11) 0.48485(12) 0.55765(14) 0.0541(6) Uani 1 1 d . . . . .
H00V H 0.896160 0.458177 0.593289 0.065 Uiso 1 1 calc R U . . .
O00W O 0.79703(12) 0.50181(19) 0.67200(16) 0.1394(13) Uani 1 1 d D U . . .
C00X C 0.64093(11) 0.38565(13) 0.60520(14) 0.0558(6) Uani 1 1 d . . . . .
C00Y C 0.59979(12) 0.79996(13) 0.93207(13) 0.0546(6) Uani 1 1 d . . . . .
C00Z C 0.61177(11) 0.89692(13) 0.73717(14) 0.0577(6) Uani 1 1 d . . . . .
C010 C 0.90896(11) 0.91076(12) 0.61527(13) 0.0527(6) Uani 1 1 d . . . . .
C011 C 0.55014(13) 0.67964(13) 0.91656(15) 0.0600(7) Uani 1 1 d . . . . .
C012 C 0.74453(12) 0.94513(13) 0.66868(16) 0.0614(7) Uani 1 1 d . . . . .
C013 C 0.88358(11) 0.71642(12) 0.56248(13) 0.0548(6) Uani 1 1 d . . . . .
H013 H 0.873935 0.674408 0.581840 0.066 Uiso 1 1 calc R U . . .
C014 C 0.89414(12) 0.77813(12) 0.60305(14) 0.0549(6) Uani 1 1 d . . . . .
C015 C 0.62209(12) 0.59152(13) 0.83031(14) 0.0581(6) Uani 1 1 d . . . . .
H015 H 0.640135 0.594440 0.878921 0.070 Uiso 1 1 calc R U . . .
C016 C 0.81012(11) 0.33587(12) 0.55979(14) 0.0556(6) Uani 1 1 d . . . . .
C017 C 0.74393(13) 0.93061(14) 0.60062(16) 0.0638(7) Uani 1 1 d . . . . .
H017 H 0.707324 0.925712 0.565986 0.077 Uiso 1 1 calc R U . . .
C018 C 0.59455(12) 0.51988(13) 0.72437(15) 0.0575(6) Uani 1 1 d . . . . .
C019 C 0.62110(12) 0.52640(13) 0.79616(15) 0.0609(7) Uani 1 1 d . . . . .
C01A C 0.66788(11) 0.89357(13) 0.72624(15) 0.0577(6) Uani 1 1 d . . . . .
C01B C 0.79668(12) 0.92287(13) 0.58135(15) 0.0583(6) Uani 1 1 d . . . . .
C01C C 0.79266(12) 0.56619(13) 0.45334(15) 0.0604(7) Uani 1 1 d . . . . .
H01C H 0.766175 0.593974 0.419088 0.073 Uiso 1 1 calc R U . . .
C01D C 0.87541(13) 0.64995(12) 0.44744(15) 0.0618(7) Uani 1 1 d . . . . .
H01A H 0.846365 0.662044 0.402694 0.074 Uiso 1 1 calc R U . . .
H01B H 0.912261 0.636808 0.437534 0.074 Uiso 1 1 calc R U . . .
C01E C 0.68625(11) 0.37600(13) 0.57466(14) 0.0580(6) Uani 1 1 d . . . . .
H01E H 0.681334 0.342612 0.538503 0.070 Uiso 1 1 calc R U . . .
C01F C 0.79996(14) 0.95342(14) 0.71868(15) 0.0646(7) Uani 1 1 d . . . . .
C01G C 1.01692(11) 0.92737(13) 0.62610(15) 0.0605(7) Uani 1 1 d . . . . .
C01H C 0.77198(11) 0.50548(12) 0.47927(14) 0.0565(6) Uani 1 1 d . . . . .
C01I C 0.68234(11) 0.77973(13) 0.78742(15) 0.0616(7) Uani 1 1 d . . . . .
C01J C 0.74414(12) 0.46402(14) 0.64982(15) 0.0631(7) Uani 1 1 d . . . . .
C01K C 0.79327(12) 0.27168(13) 0.59430(17) 0.0638(7) Uani 1 1 d . . . . .
C01L C 0.85459(12) 0.32341(13) 0.52030(17) 0.0621(7) Uani 1 1 d . . . . .
C01M C 0.85270(12) 0.94336(14) 0.70104(15) 0.0610(7) Uani 1 1 d . . . . .
H01M H 0.889222 0.947343 0.735973 0.073 Uiso 1 1 calc R U . . .
C01N C 0.69805(12) 0.47532(14) 0.67890(15) 0.0634(7) Uani 1 1 d . . . . .
H01N H 0.702548 0.509589 0.714211 0.076 Uiso 1 1 calc R U . . .
C01O C 0.70252(12) 0.83437(14) 0.75212(16) 0.0660(7) Uani 1 1 d . . . . .
H01O H 0.740305 0.830752 0.745894 0.079 Uiso 1 1 calc R U . . .
C01P C 0.56845(13) 0.58016(15) 0.68798(15) 0.0650(7) Uani 1 1 d . . . . .
H01P H 0.549747 0.576776 0.639537 0.078 Uiso 1 1 calc R U . . .
C01Q C 0.55549(14) 0.84724(14) 0.93456(16) 0.0670(7) Uani 1 1 d . . . . .
H01Q H 0.516250 0.838563 0.907622 0.080 Uiso 1 1 calc R U . . .
C01R C 0.91886(13) 1.07522(14) 0.64429(17) 0.0698(8) Uani 1 1 d . . . . .
H01R H 0.888058 1.067005 0.602893 0.084 Uiso 1 1 calc R U . . .
C01S C 0.59308(13) 0.44969(14) 0.68595(17) 0.0674(7) Uani 1 1 d . . . . .
H01D H 0.556400 0.447622 0.647016 0.081 Uiso 1 1 calc R U . . .
H01F H 0.591798 0.411058 0.718246 0.081 Uiso 1 1 calc R U . . .
C01T C 0.65767(14) 0.81285(17) 0.97432(17) 0.0757(8) Uani 1 1 d . . . . .
H01T H 0.688316 0.781491 0.973490 0.091 Uiso 1 1 calc R U . . .
C01U C 0.68729(13) 0.95530(14) 0.68805(18) 0.0707(8) Uani 1 1 d . . . . .
H01G H 0.655385 0.964905 0.644930 0.085 Uiso 1 1 calc R U . . .
H01H H 0.691686 0.997480 0.717738 0.085 Uiso 1 1 calc R U . . .
C01V C 1.00655(14) 1.03740(15) 0.73009(16) 0.0691(7) Uani 1 1 d . . . . .
H01V H 1.036355 1.003477 0.747391 0.083 Uiso 1 1 calc R U . . .
C01W C 0.49851(15) 0.65032(16) 0.87400(18) 0.0781(9) Uani 1 1 d . . . . .
H01W H 0.486315 0.661636 0.826031 0.094 Uiso 1 1 calc R U . . .
C01X C 0.79377(14) 0.27276(16) 0.66505(19) 0.0796(9) Uani 1 1 d . . . . .
H01X H 0.805071 0.314086 0.691843 0.096 Uiso 1 1 calc R U . . .
C01Y C 1.04464(13) 0.96788(17) 0.58658(18) 0.0776(8) Uani 1 1 d . . . . .
H01Y H 1.026823 1.010065 0.565720 0.093 Uiso 1 1 calc R U . . .
C01Z C 0.92165(17) 1.14000(16) 0.6790(2) 0.0872(10) Uani 1 1 d . . . . .
H01Z H 0.892807 1.174846 0.661058 0.105 Uiso 1 1 calc R U . . .
C020 C 0.84197(15) 0.33677(15) 0.44913(19) 0.0770(8) Uani 1 1 d . . . . .
H020 H 0.803784 0.351551 0.423481 0.092 Uiso 1 1 calc R U . . .
C021 C 0.56695(18) 0.66216(17) 0.98816(19) 0.0862(10) Uani 1 1 d . . . . .
H021 H 0.601499 0.681792 1.018679 0.103 Uiso 1 1 calc R U . . .
C022 C 0.92819(18) 0.83723(17) 0.37230(18) 0.0912(11) Uani 1 1 d . . . . .
H02A H 0.933831 0.825914 0.327295 0.137 Uiso 1 1 calc R U . . .
H02B H 0.965716 0.851284 0.404877 0.137 Uiso 1 1 calc R U . . .
H02C H 0.900050 0.875769 0.366611 0.137 Uiso 1 1 calc R U . . .
C023 C 0.9671(2) 1.15276(18) 0.7401(2) 0.0937(11) Uani 1 1 d . . . . .
H023 H 0.968681 1.196163 0.763615 0.112 Uiso 1 1 calc R U . . .
C024 C 1.00928(18) 1.10276(18) 0.76621(18) 0.0883(10) Uani 1 1 d . . . . .
H024 H 1.039914 1.111363 0.807672 0.106 Uiso 1 1 calc R U . . .
C025 C 0.77786(15) 0.20849(16) 0.5571(2) 0.0869(10) Uani 1 1 d . . . . .
H025 H 0.778449 0.205833 0.510285 0.104 Uiso 1 1 calc R U . . .
C026 C 0.56865(19) 0.90734(17) 0.9766(2) 0.0909(10) Uani 1 1 d . . . . .
H026 H 0.538517 0.939920 0.976200 0.109 Uiso 1 1 calc R U . . .
C027 C 0.91144(14) 0.30001(18) 0.5565(2) 0.0881(10) Uani 1 1 d . . . . .
H027 H 0.921035 0.289003 0.604437 0.106 Uiso 1 1 calc R U . . .
C028 C 0.66980(19) 0.8728(2) 1.01796(18) 0.0949(11) Uani 1 1 d . . . . .
H028 H 0.708524 0.880924 1.046818 0.114 Uiso 1 1 calc R U . . .
C029 C 1.04415(15) 0.86593(17) 0.6581(2) 0.0891(10) Uani 1 1 d . . . . .
H029 H 1.026510 0.838246 0.685620 0.107 Uiso 1 1 calc R U . . .
C02A C 0.99259(14) 0.51041(19) 0.5808(2) 0.0877(10) Uani 1 1 d . . . . .
H02D H 0.984617 0.468046 0.552065 0.132 Uiso 1 1 calc R U . . .
H02E H 0.990020 0.499485 0.627263 0.132 Uiso 1 1 calc R U . . .
H02F H 1.032016 0.527588 0.584174 0.132 Uiso 1 1 calc R U . . .
C02B C 0.67814(16) 0.5092(2) 0.38636(18) 0.0958(11) Uani 1 1 d . . . . .
H02G H 0.697753 0.502610 0.350421 0.144 Uiso 1 1 calc R U . . .
H02H H 0.672247 0.559367 0.392315 0.144 Uiso 1 1 calc R U . . .
H02I H 0.640094 0.485425 0.372464 0.144 Uiso 1 1 calc R U . . .
C02C C 0.6255(2) 0.9195(2) 1.0187(2) 0.1004(12) Uani 1 1 d . . . . .
H02J H 0.633891 0.959631 1.047854 0.121 Uiso 1 1 calc R U . . .
C02D C 0.46403(19) 0.60446(19) 0.9002(3) 0.1047(13) Uani 1 1 d . . . . .
H02K H 0.429346 0.584842 0.869957 0.126 Uiso 1 1 calc R U . . .
C02E C 0.8858(2) 0.32842(19) 0.4149(2) 0.1000(12) Uani 1 1 d . . . . .
H02L H 0.876641 0.337974 0.366734 0.120 Uiso 1 1 calc R U . . .
C02F C 0.4807(3) 0.5879(2) 0.9701(3) 0.1204(17) Uani 1 1 d . . . . .
H02M H 0.457032 0.557870 0.988102 0.144 Uiso 1 1 calc R U . . .
C02G C 0.58891(18) 0.2833(2) 0.5479(3) 0.1182(15) Uani 1 1 d . . . . .
H02N H 0.586634 0.294766 0.499767 0.177 Uiso 1 1 calc R U . . .
H02O H 0.555045 0.254687 0.548603 0.177 Uiso 1 1 calc R U . . .
H02P H 0.625051 0.257195 0.569207 0.177 Uiso 1 1 calc R U . . .
C02H C 0.9415(2) 0.3065(2) 0.4512(3) 0.1116(15) Uani 1 1 d . . . . .
H02Q H 0.970453 0.300963 0.427962 0.134 Uiso 1 1 calc R U . . .
C02I C 0.76191(17) 0.8533(2) 0.4764(2) 0.1049(12) Uani 1 1 d . . . . .
H02R H 0.762594 0.851709 0.428073 0.157 Uiso 1 1 calc R U . . .
H02S H 0.721243 0.856038 0.477631 0.157 Uiso 1 1 calc R U . . .
H02T H 0.780288 0.810895 0.500603 0.157 Uiso 1 1 calc R U . . .
C02J C 0.84661(19) 0.7462(2) 0.6890(2) 0.1064(12) Uani 1 1 d . . . . .
H02U H 0.809914 0.766561 0.659963 0.160 Uiso 1 1 calc R U . . .
H02V H 0.849716 0.753738 0.738023 0.160 Uiso 1 1 calc R U . . .
H02W H 0.846994 0.695782 0.679812 0.160 Uiso 1 1 calc R U . . .
C02K C 0.52412(17) 0.9666(2) 0.7253(3) 0.1161(16) Uani 1 1 d . . . . .
H02X H 0.496040 0.931808 0.699204 0.174 Uiso 1 1 calc R U . . .
H02Y H 0.509001 1.013801 0.711413 0.174 Uiso 1 1 calc R U . . .
H H 0.529797 0.960329 0.775067 0.174 Uiso 1 1 calc R U . . .
C02L C 0.77748(19) 0.2124(2) 0.6954(2) 0.1095(13) Uani 1 1 d . . . . .
H02Z H 0.777960 0.213517 0.742638 0.131 Uiso 1 1 calc R U . . .
C02M C 0.95465(17) 0.2930(2) 0.5202(3) 0.1112(14) Uani 1 1 d . . . . .
H02 H 0.993184 0.278564 0.544933 0.133 Uiso 1 1 calc R U . . .
C02N C 0.7608(2) 0.1514(2) 0.6571(3) 0.1212(16) Uani 1 1 d . . . . .
H1 H 0.748865 0.111623 0.677790 0.145 Uiso 1 1 calc R U . . .
C02O C 1.09834(19) 0.9468(3) 0.5776(3) 0.1205(15) Uani 1 1 d . . . . .
H2 H 1.116197 0.974116 0.550059 0.145 Uiso 1 1 calc R U . . .
C02P C 0.5324(3) 0.6156(2) 1.0141(3) 0.1180(16) Uani 1 1 d . . . . .
H3 H 0.544466 0.603075 1.061817 0.142 Uiso 1 1 calc R U . . .
C02Q C 0.76143(19) 0.14866(19) 0.5892(3) 0.1147(14) Uani 1 1 d . . . . .
H4 H 0.750853 0.106526 0.563589 0.138 Uiso 1 1 calc R U . . .
C02R C 0.8492(2) 1.0066(2) 0.8278(2) 0.1146(14) Uani 1 1 d . . . . .
H5 H 0.862428 1.042358 0.800904 0.172 Uiso 1 1 calc R U . . .
HA H 0.880545 0.972183 0.845492 0.172 Uiso 1 1 calc R U . . .
HB H 0.839566 1.028839 0.866866 0.172 Uiso 1 1 calc R U . . .
C02S C 1.09882(19) 0.8458(2) 0.6487(3) 0.1216(16) Uani 1 1 d . . . . .
H6 H 1.117490 0.804188 0.669991 0.146 Uiso 1 1 calc R U . . .
C02T C 1.1251(2) 0.8859(3) 0.6090(3) 0.140(2) Uani 1 1 d . . . . .
H7 H 1.161523 0.871638 0.603230 0.168 Uiso 1 1 calc R U . . .
C02V C 0.7480(3) 0.6873(3) 0.7804(4) 0.190(3) Uani 1 1 d . . . . .
H8 H 0.724090 0.684174 0.731794 0.286 Uiso 1 1 calc R U . . .
HC H 0.757142 0.640096 0.799502 0.286 Uiso 1 1 calc R U . . .
HD H 0.784431 0.712347 0.783183 0.286 Uiso 1 1 calc R U . . .
C02X C 0.8208(2) 0.5235(4) 0.74513(19) 0.181(3) Uani 1 1 d D U . . .
H9 H 0.808123 0.571434 0.750581 0.271 Uiso 1 1 calc R U . . .
HE H 0.863707 0.521723 0.758722 0.271 Uiso 1 1 calc R U . . .
HF H 0.806409 0.491778 0.774667 0.271 Uiso 1 1 calc R U . . .
C02Y C 0.5465(4) 0.7209(3) 0.6210(3) 0.187(3) Uani 1 1 d . . . . .
H10 H 0.529746 0.683669 0.587700 0.281 Uiso 1 1 calc R U . . .
HG H 0.588349 0.725789 0.625690 0.281 Uiso 1 1 calc R U . . .
HH H 0.526477 0.765231 0.604557 0.281 Uiso 1 1 calc R U . . .
C02Z C 0.6742(4) 0.4696(3) 0.9041(3) 0.226(4) Uani 1 1 d . . . . .
H11 H 0.711112 0.495549 0.913077 0.338 Uiso 1 1 calc R U . . .
HI H 0.682286 0.422044 0.922851 0.338 Uiso 1 1 calc R U . . .
HJ H 0.648295 0.493547 0.926404 0.338 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.375(3) . ?
O001 C022 1.419(3) . ?
O002 C00Z 1.381(3) . ?
O002 C02K 1.410(3) . ?
O003 C00X 1.371(3) . ?
O003 C02G 1.406(4) . ?
O004 C01H 1.385(3) . ?
O004 C02B 1.425(4) . ?
O005 C014 1.387(3) . ?
O005 C02J 1.386(4) . ?
O006 C00N 1.360(3) . ?
O006 C02A 1.426(4) . ?
O007 C01B 1.388(3) . ?
O007 C02I 1.435(4) . ?
O008 C01I 1.378(3) . ?
O008 C02V 1.326(5) . ?
O009 C01F 1.360(3) . ?
O009 C02R 1.388(4) . ?
O00A C00T 1.373(3) . ?
O00A C02Y 1.366(5) . ?
C00B C00F 1.405(3) . ?
C00B C00H 1.375(3) . ?
C00C C00E 1.501(3) . ?
C00C C00T 1.382(4) . ?
C00C C015 1.392(3) . ?
C00D C00N 1.387(4) . ?
C00D C01C 1.397(4) . ?
C00D C01D 1.507(3) . ?
C00E C00L 1.331(3) . ?
C00E C00O 1.498(3) . ?
C00F C013 1.374(3) . ?
C00F C01D 1.518(3) . ?
C00G C00Q 1.487(3) . ?
C00G C01R 1.381(4) . ?
C00G C01V 1.368(4) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.392(3) . ?
O00I C019 1.372(3) . ?
O00I C02Z 1.384(5) . ?
C00J C00M 1.493(3) . ?
C00J C01E 1.382(3) . ?
C00J C01J 1.380(3) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.396(3) . ?
C00K C00Z 1.370(3) . ?
C00L C00Y 1.496(3) . ?
C00L C011 1.495(3) . ?
C00M C00R 1.496(3) . ?
C00M C016 1.348(3) . ?
C00N C00V 1.390(3) . ?
C00O C01I 1.380(3) . ?
C00P C010 1.508(3) . ?
C00P C01B 1.383(4) . ?
C00P C01M 1.383(4) . ?
C00Q C010 1.347(3) . ?
C00Q C01G 1.501(3) . ?
C00R C00V 1.388(3) . ?
C00R C01H 1.391(4) . ?
C00S C00X 1.381(3) . ?
C00S C01N 1.382(3) . ?
C00S C01S 1.516(3) . ?
C00T C01P 1.390(4) . ?
C00U C010 1.498(3) . ?
C00U C014 1.383(3) . ?
C00V H00V 0.9300 . ?
O00W C01J 1.379(3) . ?
O00W C02X 1.4451(10) . ?
C00X C01E 1.377(3) . ?
C00Y C01Q 1.374(4) . ?
C00Y C01T 1.387(4) . ?
C00Z C01A 1.393(3) . ?
C011 C01W 1.367(4) . ?
C011 C021 1.391(4) . ?
C012 C017 1.368(4) . ?
C012 C01F 1.388(4) . ?
C012 C01U 1.509(4) . ?
C013 H013 0.9300 . ?
C013 C014 1.385(3) . ?
C015 H015 0.9300 . ?
C015 C019 1.389(4) . ?
C016 C01K 1.490(3) . ?
C016 C01L 1.491(4) . ?
C017 H017 0.9300 . ?
C017 C01B 1.402(4) . ?
C018 C019 1.376(4) . ?
C018 C01P 1.379(4) . ?
C018 C01S 1.511(3) . ?
C01A C01O 1.378(4) . ?
C01A C01U 1.520(3) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.390(3) . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01E H01E 0.9300 . ?
C01F C01M 1.390(4) . ?
C01G C01Y 1.379(4) . ?
C01G C029 1.374(4) . ?
C01I C01O 1.395(4) . ?
C01J C01N 1.379(4) . ?
C01K C01X 1.394(4) . ?
C01K C025 1.382(4) . ?
C01L C020 1.372(4) . ?
C01L C027 1.383(4) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C026 1.377(4) . ?
C01R H01R 0.9300 . ?
C01R C01Z 1.384(4) . ?
C01S H01D 0.9700 . ?
C01S H01F 0.9700 . ?
C01T H01T 0.9300 . ?
C01T C028 1.391(5) . ?
C01U H01G 0.9700 . ?
C01U H01H 0.9700 . ?
C01V H01V 0.9300 . ?
C01V C024 1.407(4) . ?
C01W H01W 0.9300 . ?
C01W C02D 1.378(4) . ?
C01X H01X 0.9300 . ?
C01X C02L 1.383(5) . ?
C01Y H01Y 0.9300 . ?
C01Y C02O 1.377(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C023 1.374(5) . ?
C020 H020 0.9300 . ?
C020 C02E 1.392(5) . ?
C021 H021 0.9300 . ?
C021 C02P 1.385(5) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H023 0.9300 . ?
C023 C024 1.347(5) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02Q 1.395(5) . ?
C026 H026 0.9300 . ?
C026 C02C 1.365(5) . ?
C027 H027 0.9300 . ?
C027 C02M 1.407(5) . ?
C028 H028 0.9300 . ?
C028 C02C 1.359(6) . ?
C029 H029 0.9300 . ?
C029 C02S 1.397(5) . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A H02F 0.9600 . ?
C02B H02G 0.9600 . ?
C02B H02H 0.9600 . ?
C02B H02I 0.9600 . ?
C02C H02J 0.9300 . ?
C02D H02K 0.9300 . ?
C02D C02F 1.356(6) . ?
C02E H02L 0.9300 . ?
C02E C02H 1.352(6) . ?
C02F H02M 0.9300 . ?
C02F C02P 1.366(7) . ?
C02G H02N 0.9600 . ?
C02G H02O 0.9600 . ?
C02G H02P 0.9600 . ?
C02H H02Q 0.9300 . ?
C02H C02M 1.330(6) . ?
C02I H02R 0.9600 . ?
C02I H02S 0.9600 . ?
C02I H02T 0.9600 . ?
C02J H02U 0.9600 . ?
C02J H02V 0.9600 . ?
C02J H02W 0.9600 . ?
C02K H02X 0.9600 . ?
C02K H02Y 0.9600 . ?
C02K H 0.9600 . ?
C02L H02Z 0.9300 . ?
C02L C02N 1.361(7) . ?
C02M H02 0.9300 . ?
C02N H1 0.9300 . ?
C02N C02Q 1.346(6) . ?
C02O H2 0.9300 . ?
C02O C02T 1.359(7) . ?
C02P H3 0.9300 . ?
C02Q H4 0.9300 . ?
C02R H5 0.9600 . ?
C02R HA 0.9600 . ?
C02R HB 0.9600 . ?
C02S H6 0.9300 . ?
C02S C02T 1.356(7) . ?
C02T H7 0.9300 . ?
C02V H8 0.9600 . ?
C02V HC 0.9600 . ?
C02V HD 0.9600 . ?
C02X H9 0.9600 . ?
C02X HE 0.9600 . ?
C02X HF 0.9600 . ?
C02Y H10 0.9600 . ?
C02Y HG 0.9600 . ?
C02Y HH 0.9600 . ?
C02Z H11 0.9600 . ?
C02Z HI 0.9600 . ?
C02Z HJ 0.9600 . ?

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
C00B O001 C022 117.0(2) . . ?
C00Z O002 C02K 117.2(2) . . ?
C00X O003 C02G 117.1(2) . . ?
C01H O004 C02B 118.3(2) . . ?
C02J O005 C014 116.9(2) . . ?
C00N O006 C02A 116.5(2) . . ?
C01B O007 C02I 114.8(3) . . ?
C02V O008 C01I 120.1(3) . . ?
C01F O009 C02R 117.2(2) . . ?
C02Y O00A C00T 118.7(3) . . ?
O001 C00B C00F 114.9(2) . . ?
C00H C00B O001 124.1(2) . . ?
C00H C00B C00F 121.1(2) . . ?
C00T C00C C00E 121.9(2) . . ?
C00T C00C C015 117.7(2) . . ?
C015 C00C C00E 120.3(2) . . ?
C00N C00D C01C 118.5(2) . . ?
C00N C00D C01D 121.1(2) . . ?
C01C C00D C01D 120.3(2) . . ?
C00L C00E C00C 123.2(2) . . ?
C00L C00E C00O 121.7(2) . . ?
C00O C00E C00C 115.13(19) . . ?
C00B C00F C01D 119.0(2) . . ?
C013 C00F C00B 117.5(2) . . ?
C013 C00F C01D 123.5(2) . . ?
C01R C00G C00Q 122.7(2) . . ?
C01V C00G C00Q 119.5(2) . . ?
C01V C00G C01R 117.8(2) . . ?
C00B C00H H00H 119.6 . . ?
C00B C00H C00U 120.9(2) . . ?
C00U C00H H00H 119.6 . . ?
C019 O00I C02Z 119.3(3) . . ?
C01E C00J C00M 120.3(2) . . ?
C01J C00J C00M 122.4(2) . . ?
C01J C00J C01E 117.3(2) . . ?
C00O C00K H00K 119.3 . . ?
C00Z C00K H00K 119.3 . . ?
C00Z C00K C00O 121.4(2) . . ?
C00E C00L C00Y 122.4(2) . . ?
C00E C00L C011 123.5(2) . . ?
C011 C00L C00Y 114.1(2) . . ?
C00J C00M C00R 116.58(19) . . ?
C016 C00M C00J 122.1(2) . . ?
C016 C00M C00R 121.4(2) . . ?
O006 C00N C00D 115.6(2) . . ?
O006 C00N C00V 123.7(2) . . ?
C00D C00N C00V 120.7(2) . . ?
C00K C00O C00E 120.0(2) . . ?
C01I C00O C00E 122.4(2) . . ?
C01I C00O C00K 117.5(2) . . ?
C01B C00P C010 121.5(2) . . ?
C01M C00P C010 120.3(2) . . ?
C01M C00P C01B 118.2(2) . . ?
C00G C00Q C01G 114.3(2) . . ?
C010 C00Q C00G 123.8(2) . . ?
C010 C00Q C01G 121.8(2) . . ?
C00V C00R C00M 120.5(2) . . ?
C00V C00R C01H 118.8(2) . . ?
C01H C00R C00M 120.7(2) . . ?
C00X C00S C01N 117.4(2) . . ?
C00X C00S C01S 119.7(2) . . ?
C01N C00S C01S 122.9(2) . . ?
O00A C00T C00C 118.1(2) . . ?
O00A C00T C01P 121.6(2) . . ?
C00C C00T C01P 120.2(2) . . ?
C00H C00U C010 121.0(2) . . ?
C014 C00U C00H 117.9(2) . . ?
C014 C00U C010 120.9(2) . . ?
C00N C00V H00V 119.6 . . ?
C00R C00V C00N 120.7(2) . . ?
C00R C00V H00V 119.6 . . ?
C01J O00W C02X 120.5(3) . . ?
O003 C00X C00S 116.1(2) . . ?
O003 C00X C01E 123.0(2) . . ?
C01E C00X C00S 120.9(2) . . ?
C01Q C00Y C00L 120.8(2) . . ?
C01Q C00Y C01T 118.7(3) . . ?
C01T C00Y C00L 120.4(2) . . ?
O002 C00Z C01A 114.7(2) . . ?
C00K C00Z O002 123.8(2) . . ?
C00K C00Z C01A 121.5(2) . . ?
C00Q C010 C00P 124.1(2) . . ?
C00Q C010 C00U 122.4(2) . . ?
C00U C010 C00P 113.48(19) . . ?
C01W C011 C00L 121.7(3) . . ?
C01W C011 C021 117.7(3) . . ?
C021 C011 C00L 120.4(3) . . ?
C017 C012 C01F 117.3(2) . . ?
C017 C012 C01U 121.4(3) . . ?
C01F C012 C01U 121.2(3) . . ?
C00F C013 H013 119.3 . . ?
C00F C013 C014 121.4(2) . . ?
C014 C013 H013 119.3 . . ?
C00U C014 O005 116.8(2) . . ?
C00U C014 C013 121.0(2) . . ?
C013 C014 O005 122.1(2) . . ?
C00C C015 H015 119.4 . . ?
C019 C015 C00C 121.2(2) . . ?
C019 C015 H015 119.4 . . ?
C00M C016 C01K 123.5(2) . . ?
C00M C016 C01L 120.8(2) . . ?
C01K C016 C01L 115.6(2) . . ?
C012 C017 H017 118.9 . . ?
C012 C017 C01B 122.1(3) . . ?
C01B C017 H017 118.9 . . ?
C019 C018 C01P 117.5(2) . . ?
C019 C018 C01S 122.1(3) . . ?
C01P C018 C01S 120.5(3) . . ?
O00I C019 C015 122.0(3) . . ?
O00I C019 C018 116.9(2) . . ?
C018 C019 C015 121.1(2) . . ?
C00Z C01A C01U 118.4(2) . . ?
C01O C01A C00Z 117.2(2) . . ?
C01O C01A C01U 124.4(2) . . ?
O007 C01B C017 120.3(3) . . ?
C00P C01B O007 119.6(2) . . ?
C00P C01B C017 120.0(2) . . ?
C00D C01C H01C 119.7 . . ?
C01H C01C C00D 120.7(3) . . ?
C01H C01C H01C 119.7 . . ?
C00D C01D C00F 115.0(2) . . ?
C00D C01D H01A 108.5 . . ?
C00D C01D H01B 108.5 . . ?
C00F C01D H01A 108.5 . . ?
C00F C01D H01B 108.5 . . ?
H01A C01D H01B 107.5 . . ?
C00J C01E H01E 119.2 . . ?
C00X C01E C00J 121.7(2) . . ?
C00X C01E H01E 119.2 . . ?
O009 C01F C012 115.8(2) . . ?
O009 C01F C01M 122.9(3) . . ?
C012 C01F C01M 121.2(3) . . ?
C01Y C01G C00Q 120.1(2) . . ?
C029 C01G C00Q 120.6(3) . . ?
C029 C01G C01Y 119.2(3) . . ?
O004 C01H C00R 116.7(2) . . ?
O004 C01H C01C 122.8(2) . . ?
C01C C01H C00R 120.4(2) . . ?
O008 C01I C00O 117.0(2) . . ?
O008 C01I C01O 122.2(2) . . ?
C00O C01I C01O 120.8(2) . . ?
O00W C01J C00J 117.1(2) . . ?
C01N C01J C00J 121.1(2) . . ?
C01N C01J O00W 121.8(2) . . ?
C01X C01K C016 121.4(3) . . ?
C025 C01K C016 120.5(3) . . ?
C025 C01K C01X 118.0(3) . . ?
C020 C01L C016 122.3(3) . . ?
C020 C01L C027 118.1(3) . . ?
C027 C01L C016 119.5(3) . . ?
C00P C01M C01F 121.0(3) . . ?
C00P C01M H01M 119.5 . . ?
C01F C01M H01M 119.5 . . ?
C00S C01N H01N 119.2 . . ?
C01J C01N C00S 121.6(2) . . ?
C01J C01N H01N 119.2 . . ?
C01A C01O C01I 121.7(2) . . ?
C01A C01O H01O 119.2 . . ?
C01I C01O H01O 119.2 . . ?
C00T C01P H01P 118.9 . . ?
C018 C01P C00T 122.3(3) . . ?
C018 C01P H01P 118.9 . . ?
C00Y C01Q H01Q 119.7 . . ?
C00Y C01Q C026 120.6(3) . . ?
C026 C01Q H01Q 119.7 . . ?
C00G C01R H01R 119.5 . . ?
C00G C01R C01Z 121.1(3) . . ?
C01Z C01R H01R 119.5 . . ?
C00S C01S H01D 108.5 . . ?
C00S C01S H01F 108.5 . . ?
C018 C01S C00S 115.2(2) . . ?
C018 C01S H01D 108.5 . . ?
C018 C01S H01F 108.5 . . ?
H01D C01S H01F 107.5 . . ?
C00Y C01T H01T 120.1 . . ?
C00Y C01T C028 119.9(3) . . ?
C028 C01T H01T 120.1 . . ?
C012 C01U C01A 116.6(2) . . ?
C012 C01U H01G 108.2 . . ?
C012 C01U H01H 108.2 . . ?
C01A C01U H01G 108.2 . . ?
C01A C01U H01H 108.2 . . ?
H01G C01U H01H 107.3 . . ?
C00G C01V H01V 119.3 . . ?
C00G C01V C024 121.5(3) . . ?
C024 C01V H01V 119.3 . . ?
C011 C01W H01W 119.1 . . ?
C011 C01W C02D 121.8(4) . . ?
C02D C01W H01W 119.1 . . ?
C01K C01X H01X 120.0 . . ?
C02L C01X C01K 120.0(4) . . ?
C02L C01X H01X 120.0 . . ?
C01G C01Y H01Y 119.5 . . ?
C02O C01Y C01G 121.0(4) . . ?
C02O C01Y H01Y 119.5 . . ?
C01R C01Z H01Z 120.0 . . ?
C023 C01Z C01R 119.9(3) . . ?
C023 C01Z H01Z 120.0 . . ?
C01L C020 H020 119.7 . . ?
C01L C020 C02E 120.6(3) . . ?
C02E C020 H020 119.7 . . ?
C011 C021 H021 119.9 . . ?
C02P C021 C011 120.2(4) . . ?
C02P C021 H021 119.9 . . ?
O001 C022 H02A 109.5 . . ?
O001 C022 H02B 109.5 . . ?
O001 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01Z C023 H023 119.8 . . ?
C024 C023 C01Z 120.4(3) . . ?
C024 C023 H023 119.8 . . ?
C01V C024 H024 120.3 . . ?
C023 C024 C01V 119.3(3) . . ?
C023 C024 H024 120.3 . . ?
C01K C025 H025 119.8 . . ?
C01K C025 C02Q 120.5(4) . . ?
C02Q C025 H025 119.8 . . ?
C01Q C026 H026 119.7 . . ?
C02C C026 C01Q 120.6(3) . . ?
C02C C026 H026 119.7 . . ?
C01L C027 H027 120.3 . . ?
C01L C027 C02M 119.5(4) . . ?
C02M C027 H027 120.3 . . ?
C01T C028 H028 119.7 . . ?
C02C C028 C01T 120.5(3) . . ?
C02C C028 H028 119.7 . . ?
C01G C029 H029 120.6 . . ?
C01G C029 C02S 118.8(4) . . ?
C02S C029 H029 120.6 . . ?
O006 C02A H02D 109.5 . . ?
O006 C02A H02E 109.5 . . ?
O006 C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
O004 C02B H02G 109.5 . . ?
O004 C02B H02H 109.5 . . ?
O004 C02B H02I 109.5 . . ?
H02G C02B H02H 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?
C026 C02C H02J 120.2 . . ?
C028 C02C C026 119.7(3) . . ?
C028 C02C H02J 120.2 . . ?
C01W C02D H02K 120.0 . . ?
C02F C02D C01W 120.0(4) . . ?
C02F C02D H02K 120.0 . . ?
C020 C02E H02L 119.7 . . ?
C02H C02E C020 120.6(4) . . ?
C02H C02E H02L 119.7 . . ?
C02D C02F H02M 120.1 . . ?
C02D C02F C02P 119.9(4) . . ?
C02P C02F H02M 120.1 . . ?
O003 C02G H02N 109.5 . . ?
O003 C02G H02O 109.5 . . ?
O003 C02G H02P 109.5 . . ?
H02N C02G H02O 109.5 . . ?
H02N C02G H02P 109.5 . . ?
H02O C02G H02P 109.5 . . ?
C02E C02H H02Q 120.1 . . ?
C02M C02H C02E 119.8(4) . . ?
C02M C02H H02Q 120.1 . . ?
O007 C02I H02R 109.5 . . ?
O007 C02I H02S 109.5 . . ?
O007 C02I H02T 109.5 . . ?
H02R C02I H02S 109.5 . . ?
H02R C02I H02T 109.5 . . ?
H02S C02I H02T 109.5 . . ?
O005 C02J H02U 109.5 . . ?
O005 C02J H02V 109.5 . . ?
O005 C02J H02W 109.5 . . ?
H02U C02J H02V 109.5 . . ?
H02U C02J H02W 109.5 . . ?
H02V C02J H02W 109.5 . . ?
O002 C02K H02X 109.5 . . ?
O002 C02K H02Y 109.5 . . ?
O002 C02K H 109.5 . . ?
H02X C02K H02Y 109.5 . . ?
H02X C02K H 109.5 . . ?
H02Y C02K H 109.5 . . ?
C01X C02L H02Z 119.6 . . ?
C02N C02L C01X 120.9(4) . . ?
C02N C02L H02Z 119.6 . . ?
C027 C02M H02 119.4 . . ?
C02H C02M C027 121.3(4) . . ?
C02H C02M H02 119.4 . . ?
C02L C02N H1 120.0 . . ?
C02Q C02N C02L 120.0(4) . . ?
C02Q C02N H1 120.0 . . ?
C01Y C02O H2 120.1 . . ?
C02T C02O C01Y 119.8(5) . . ?
C02T C02O H2 120.1 . . ?
C021 C02P H3 119.8 . . ?
C02F C02P C021 120.4(4) . . ?
C02F C02P H3 119.8 . . ?
C025 C02Q H4 119.7 . . ?
C02N C02Q C025 120.5(4) . . ?
C02N C02Q H4 119.7 . . ?
O009 C02R H5 109.5 . . ?
O009 C02R HA 109.5 . . ?
O009 C02R HB 109.5 . . ?
H5 C02R HA 109.5 . . ?
H5 C02R HB 109.5 . . ?
HA C02R HB 109.5 . . ?
C029 C02S H6 119.4 . . ?
C02T C02S C029 121.1(4) . . ?
C02T C02S H6 119.4 . . ?
C02O C02T H7 120.0 . . ?
C02S C02T C02O 120.0(4) . . ?
C02S C02T H7 120.0 . . ?
O008 C02V H8 109.5 . . ?
O008 C02V HC 109.5 . . ?
O008 C02V HD 109.5 . . ?
H8 C02V HC 109.5 . . ?
H8 C02V HD 109.5 . . ?
HC C02V HD 109.5 . . ?
O00W C02X H9 109.5 . . ?
O00W C02X HE 109.5 . . ?
O00W C02X HF 109.5 . . ?
H9 C02X HE 109.5 . . ?
H9 C02X HF 109.5 . . ?
HE C02X HF 109.5 . . ?
O00A C02Y H10 109.5 . . ?
O00A C02Y HG 109.5 . . ?
O00A C02Y HH 109.5 . . ?
H10 C02Y HG 109.5 . . ?
H10 C02Y HH 109.5 . . ?
HG C02Y HH 109.5 . . ?
O00I C02Z H11 109.5 . . ?
O00I C02Z HI 109.5 . . ?
O00I C02Z HJ 109.5 . . ?
H11 C02Z HI 109.5 . . ?
H11 C02Z HJ 109.5 . . ?
HI C02Z HJ 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00B C00F C013 179.7(2) . . . . ?
O001 C00B C00F C01D 0.3(3) . . . . ?
O001 C00B C00H C00U 177.9(2) . . . . ?
O002 C00Z C01A C01O 179.3(3) . . . . ?
O002 C00Z C01A C01U 0.3(4) . . . . ?
O003 C00X C01E C00J -178.3(3) . . . . ?
O006 C00N C00V C00R -177.9(2) . . . . ?
O008 C01I C01O C01A -176.0(3) . . . . ?
O009 C01F C01M C00P -176.7(2) . . . . ?
O00A C00T C01P C018 -175.3(3) . . . . ?
C00B C00F C013 C014 1.2(4) . . . . ?
C00B C00F C01D C00D -174.2(2) . . . . ?
C00B C00H C00U C010 -171.8(2) . . . . ?
C00B C00H C00U C014 3.4(4) . . . . ?
C00C C00E C00L C00Y 169.4(2) . . . . ?
C00C C00E C00L C011 -12.3(4) . . . . ?
C00C C00E C00O C00K 118.2(2) . . . . ?
C00C C00E C00O C01I -58.7(3) . . . . ?
C00C C00T C01P C018 0.0(4) . . . . ?
C00C C015 C019 O00I 178.9(3) . . . . ?
C00C C015 C019 C018 -0.3(4) . . . . ?
C00D C00N C00V C00R 2.6(4) . . . . ?
C00D C01C C01H O004 -173.5(2) . . . . ?
C00D C01C C01H C00R 3.7(4) . . . . ?
C00E C00C C00T O00A -8.0(4) . . . . ?
C00E C00C C00T C01P 176.5(2) . . . . ?
C00E C00C C015 C019 -176.4(2) . . . . ?
C00E C00L C00Y C01Q 110.5(3) . . . . ?
C00E C00L C00Y C01T -74.2(3) . . . . ?
C00E C00L C011 C01W -50.0(4) . . . . ?
C00E C00L C011 C021 134.7(3) . . . . ?
C00E C00O C01I O008 -7.4(4) . . . . ?
C00E C00O C01I C01O 175.8(3) . . . . ?
C00F C00B C00H C00U -0.1(4) . . . . ?
C00F C013 C014 O005 -175.8(2) . . . . ?
C00F C013 C014 C00U 2.2(4) . . . . ?
C00G C00Q C010 C00P -7.5(4) . . . . ?
C00G C00Q C010 C00U 174.9(2) . . . . ?
C00G C00Q C01G C01Y -59.5(3) . . . . ?
C00G C00Q C01G C029 118.7(3) . . . . ?
C00G C01R C01Z C023 0.2(5) . . . . ?
C00G C01V C024 C023 -1.8(5) . . . . ?
C00H C00B C00F C013 -2.2(4) . . . . ?
C00H C00B C00F C01D 178.4(2) . . . . ?
C00H C00U C010 C00P 117.1(3) . . . . ?
C00H C00U C010 C00Q -65.1(3) . . . . ?
C00H C00U C014 O005 173.7(2) . . . . ?
C00H C00U C014 C013 -4.4(4) . . . . ?
C00J C00M C00R C00V 121.5(3) . . . . ?
C00J C00M C00R C01H -60.4(3) . . . . ?
C00J C00M C016 C01K -6.2(4) . . . . ?
C00J C00M C016 C01L 174.0(2) . . . . ?
C00J C01J C01N C00S 1.3(4) . . . . ?
C00K C00O C01I O008 175.6(2) . . . . ?
C00K C00O C01I C01O -1.2(4) . . . . ?
C00K C00Z C01A C01O -0.8(4) . . . . ?
C00K C00Z C01A C01U -179.8(3) . . . . ?
C00L C00E C00O C00K -62.4(3) . . . . ?
C00L C00E C00O C01I 120.7(3) . . . . ?
C00L C00Y C01Q C026 177.3(3) . . . . ?
C00L C00Y C01T C028 -175.5(3) . . . . ?
C00L C011 C01W C02D -176.0(3) . . . . ?
C00L C011 C021 C02P 176.5(3) . . . . ?
C00M C00J C01E C00X 178.6(2) . . . . ?
C00M C00J C01J O00W 0.1(4) . . . . ?
C00M C00J C01J C01N 179.3(2) . . . . ?
C00M C00R C00V C00N 179.1(2) . . . . ?
C00M C00R C01H O004 -4.9(3) . . . . ?
C00M C00R C01H C01C 177.8(2) . . . . ?
C00M C016 C01K C01X -49.3(4) . . . . ?
C00M C016 C01K C025 132.2(3) . . . . ?
C00M C016 C01L C020 -60.5(4) . . . . ?
C00M C016 C01L C027 117.2(3) . . . . ?
C00N C00D C01C C01H -0.1(4) . . . . ?
C00N C00D C01D C00F -78.1(3) . . . . ?
C00O C00E C00L C00Y -9.9(4) . . . . ?
C00O C00E C00L C011 168.3(2) . . . . ?
C00O C00K C00Z O002 -179.9(2) . . . . ?
C00O C00K C00Z C01A 0.2(4) . . . . ?
C00O C01I C01O C01A 0.6(4) . . . . ?
C00Q C00G C01R C01Z 178.0(3) . . . . ?
C00Q C00G C01V C024 -177.2(2) . . . . ?
C00Q C01G C01Y C02O 179.6(3) . . . . ?
C00Q C01G C029 C02S -179.2(3) . . . . ?
C00R C00M C016 C01K 174.3(3) . . . . ?
C00R C00M C016 C01L -5.5(4) . . . . ?
C00S C00X C01E C00J 2.9(4) . . . . ?
C00T C00C C00E C00L 129.7(3) . . . . ?
C00T C00C C00E C00O -51.0(3) . . . . ?
C00T C00C C015 C019 1.3(4) . . . . ?
C00V C00R C01H O004 173.3(2) . . . . ?
C00V C00R C01H C01C -4.0(4) . . . . ?
O00W C01J C01N C00S -179.5(3) . . . . ?
C00X C00S C01N C01J 1.2(4) . . . . ?
C00X C00S C01S C018 -162.2(3) . . . . ?
C00Y C00L C011 C01W 128.4(3) . . . . ?
C00Y C00L C011 C021 -46.9(3) . . . . ?
C00Y C01Q C026 C02C -2.7(5) . . . . ?
C00Y C01T C028 C02C -1.0(5) . . . . ?
C00Z C00K C00O C00E -176.3(2) . . . . ?
C00Z C00K C00O C01I 0.8(4) . . . . ?
C00Z C01A C01O C01I 0.4(4) . . . . ?
C00Z C01A C01U C012 -172.1(3) . . . . ?
C010 C00P C01B O007 -11.5(3) . . . . ?
C010 C00P C01B C017 172.6(2) . . . . ?
C010 C00P C01M C01F -174.9(2) . . . . ?
C010 C00Q C01G C01Y 121.5(3) . . . . ?
C010 C00Q C01G C029 -60.3(4) . . . . ?
C010 C00U C014 O005 -11.2(4) . . . . ?
C010 C00U C014 C013 170.7(2) . . . . ?
C011 C00L C00Y C01Q -68.0(3) . . . . ?
C011 C00L C00Y C01T 107.4(3) . . . . ?
C011 C01W C02D C02F 0.7(5) . . . . ?
C011 C021 C02P C02F -1.8(6) . . . . ?
C012 C017 C01B O007 -173.7(2) . . . . ?
C012 C017 C01B C00P 2.2(4) . . . . ?
C012 C01F C01M C00P 2.6(4) . . . . ?
C013 C00F C01D C00D 6.5(4) . . . . ?
C014 C00U C010 C00P -57.9(3) . . . . ?
C014 C00U C010 C00Q 119.9(3) . . . . ?
C015 C00C C00E C00L -52.8(3) . . . . ?
C015 C00C C00E C00O 126.6(2) . . . . ?
C015 C00C C00T O00A 174.4(2) . . . . ?
C015 C00C C00T C01P -1.1(4) . . . . ?
C016 C00M C00R C00V -59.0(4) . . . . ?
C016 C00M C00R C01H 119.2(3) . . . . ?
C016 C01K C01X C02L 179.5(3) . . . . ?
C016 C01K C025 C02Q -179.3(3) . . . . ?
C016 C01L C020 C02E 176.2(3) . . . . ?
C016 C01L C027 C02M -175.6(3) . . . . ?
C017 C012 C01F O009 175.8(2) . . . . ?
C017 C012 C01F C01M -3.5(4) . . . . ?
C017 C012 C01U C01A 104.1(3) . . . . ?
C019 C018 C01P C00T 0.9(4) . . . . ?
C019 C018 C01S C00S -90.7(3) . . . . ?
C01B C00P C010 C00Q 134.5(3) . . . . ?
C01B C00P C010 C00U -47.7(3) . . . . ?
C01B C00P C01M C01F 0.8(4) . . . . ?
C01C C00D C00N O006 177.5(2) . . . . ?
C01C C00D C00N C00V -3.0(4) . . . . ?
C01C C00D C01D C00F 104.6(3) . . . . ?
C01D C00D C00N O006 0.1(3) . . . . ?
C01D C00D C00N C00V 179.7(2) . . . . ?
C01D C00D C01C C01H 177.3(2) . . . . ?
C01D C00F C013 C014 -179.5(2) . . . . ?
C01E C00J C00M C00R 126.1(3) . . . . ?
C01E C00J C00M C016 -53.5(4) . . . . ?
C01E C00J C01J O00W 179.1(3) . . . . ?
C01E C00J C01J C01N -1.6(4) . . . . ?
C01F C012 C017 C01B 1.2(4) . . . . ?
C01F C012 C01U C01A -78.9(3) . . . . ?
C01G C00Q C010 C00P 171.4(2) . . . . ?
C01G C00Q C010 C00U -6.2(4) . . . . ?
C01G C01Y C02O C02T -1.2(6) . . . . ?
C01G C029 C02S C02T 0.3(6) . . . . ?
C01H C00R C00V C00N 1.0(3) . . . . ?
C01J C00J C00M C00R -54.9(3) . . . . ?
C01J C00J C00M C016 125.6(3) . . . . ?
C01J C00J C01E C00X -0.5(4) . . . . ?
C01K C016 C01L C020 119.8(3) . . . . ?
C01K C016 C01L C027 -62.6(3) . . . . ?
C01K C01X C02L C02N -0.1(6) . . . . ?
C01K C025 C02Q C02N -0.5(6) . . . . ?
C01L C016 C01K C01X 130.5(3) . . . . ?
C01L C016 C01K C025 -48.1(4) . . . . ?
C01L C020 C02E C02H 0.4(5) . . . . ?
C01L C027 C02M C02H -1.9(6) . . . . ?
C01M C00P C010 C00Q -49.9(4) . . . . ?
C01M C00P C010 C00U 127.9(2) . . . . ?
C01M C00P C01B O007 172.8(2) . . . . ?
C01M C00P C01B C017 -3.2(4) . . . . ?
C01N C00S C00X O003 178.0(2) . . . . ?
C01N C00S C00X C01E -3.2(4) . . . . ?
C01N C00S C01S C018 16.9(4) . . . . ?
C01O C01A C01U C012 9.0(5) . . . . ?
C01P C018 C019 O00I 179.9(2) . . . . ?
C01P C018 C019 C015 -0.8(4) . . . . ?
C01P C018 C01S C00S 89.9(3) . . . . ?
C01Q C00Y C01T C028 -0.1(4) . . . . ?
C01Q C026 C02C C028 1.6(6) . . . . ?
C01R C00G C00Q C010 -48.0(4) . . . . ?
C01R C00G C00Q C01G 133.0(3) . . . . ?
C01R C00G C01V C024 2.5(4) . . . . ?
C01R C01Z C023 C024 0.5(5) . . . . ?
C01S C00S C00X O003 -2.9(4) . . . . ?
C01S C00S C00X C01E 175.9(3) . . . . ?
C01S C00S C01N C01J -177.9(3) . . . . ?
C01S C018 C019 O00I 0.5(4) . . . . ?
C01S C018 C019 C015 179.8(2) . . . . ?
C01S C018 C01P C00T -179.6(2) . . . . ?
C01T C00Y C01Q C026 1.9(4) . . . . ?
C01T C028 C02C C026 0.3(6) . . . . ?
C01U C012 C017 C01B 178.3(2) . . . . ?
C01U C012 C01F O009 -1.3(4) . . . . ?
C01U C012 C01F C01M 179.3(2) . . . . ?
C01U C01A C01O C01I 179.3(3) . . . . ?
C01V C00G C00Q C010 131.7(3) . . . . ?
C01V C00G C00Q C01G -47.3(3) . . . . ?
C01V C00G C01R C01Z -1.7(4) . . . . ?
C01W C011 C021 C02P 1.0(4) . . . . ?
C01W C02D C02F C02P -1.5(6) . . . . ?
C01X C01K C025 C02Q 2.1(5) . . . . ?
C01X C02L C02N C02Q 1.8(7) . . . . ?
C01Y C01G C029 C02S -1.0(5) . . . . ?
C01Y C02O C02T C02S 0.4(7) . . . . ?
C01Z C023 C024 C01V 0.3(5) . . . . ?
C020 C01L C027 C02M 2.1(5) . . . . ?
C020 C02E C02H C02M -0.1(6) . . . . ?
C021 C011 C01W C02D -0.5(4) . . . . ?
C022 O001 C00B C00F -173.2(3) . . . . ?
C022 O001 C00B C00H 8.8(4) . . . . ?
C025 C01K C01X C02L -1.9(5) . . . . ?
C027 C01L C020 C02E -1.4(4) . . . . ?
C029 C01G C01Y C02O 1.5(5) . . . . ?
C029 C02S C02T C02O 0.0(8) . . . . ?
C02A O006 C00N C00D -158.2(3) . . . . ?
C02A O006 C00N C00V 22.3(4) . . . . ?
C02B O004 C01H C00R -165.9(3) . . . . ?
C02B O004 C01H C01C 11.4(4) . . . . ?
C02D C02F C02P C021 2.0(6) . . . . ?
C02E C02H C02M C027 0.9(6) . . . . ?
C02G O003 C00X C00S -164.3(3) . . . . ?
C02G O003 C00X C01E 16.9(4) . . . . ?
C02I O007 C01B C00P 123.3(3) . . . . ?
C02I O007 C01B C017 -60.7(3) . . . . ?
C02J O005 C014 C00U 132.8(3) . . . . ?
C02J O005 C014 C013 -49.1(4) . . . . ?
C02K O002 C00Z C00K 5.0(5) . . . . ?
C02K O002 C00Z C01A -175.1(3) . . . . ?
C02L C02N C02Q C025 -1.5(7) . . . . ?
C02R O009 C01F C012 -156.5(3) . . . . ?
C02R O009 C01F C01M 22.8(4) . . . . ?
C02V O008 C01I C00O 135.4(5) . . . . ?
C02V O008 C01I C01O -47.9(6) . . . . ?
C02X O00W C01J C00J -146.9(4) . . . . ?
C02X O00W C01J C01N 33.8(6) . . . . ?
C02Y O00A C00T C00C 136.5(5) . . . . ?
C02Y O00A C00T C01P -48.0(5) . . . . ?
C02Z O00I C019 C015 0.7(6) . . . . ?
C02Z O00I C019 C018 180.0(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 252 electrons were 
found in a volume of 1396Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
0.016[CHCl3] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
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 -0.001 0.143 0.190 51.5 4.8 ?
2 -0.001 0.357 0.690 51.5 4.8 ?
3 0.001 0.643 0.310 51.5 4.8 ?
4 0.001 0.857 0.810 51.5 4.8 ?
5 0.192 0.570 0.009 7.3 0.0 ?
6 0.192 0.930 0.509 7.3 0.0 ?
7 0.219 0.030 0.632 12.2 0.0 ?
8 0.219 0.470 0.132 12.2 0.0 ?
9 0.361 0.760 0.153 261.9 58.2 '1 CHCl3'
10 0.361 0.740 0.653 261.9 58.2 '1 CHCl3'
11 0.308 0.240 0.384 15.8 0.0 ?
12 0.308 0.260 0.884 15.8 0.0 ?
13 0.639 0.260 0.347 261.9 57.9 '1 CHCl3'
14 0.639 0.240 0.847 261.9 57.9 '1 CHCl3'
15 0.692 0.740 0.116 15.8 0.0 ?
16 0.692 0.760 0.616 15.8 0.0 ?
17 0.781 0.530 0.868 12.2 0.0 ?
18 0.781 0.970 0.368 12.2 0.0 ?
19 0.808 0.070 0.491 7.3 0.0 ?
20 0.808 0.430 0.991 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
