# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mj20553_0m
_database_code_depnum_ccdc_archive 'CCDC 2160217'
loop_
_audit_author_name
_audit_author_address
Huang
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 O5'
_chemical_formula_sum            'C48 H64 O5'
_chemical_formula_weight         720.99
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.7093(5)
_cell_length_b                   18.6794(10)
_cell_length_c                   23.1009(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4189.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.81
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1500 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.8599. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41441
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.872
_diffrn_reflns_theta_min         3.915
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7557
_reflns_number_total             7901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 3176 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.067
_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)+(0.0382P)²+0.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0837
_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 Ternary CH refined with riding coordinates:
 C2'(H2'), C3'(H3')
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C19(H19A,H19B), C24(H24A,H24B), C27(H27A,H27B), C29(H29A,
 H29B), C5'(H5'A,H5'B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C10'(H10A,H10B),
 C11'(H11A,H11B), C12'(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C20(H20), C25(H25),
 C30(H30), C9'(H9')
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C13'(H13A,H13B,H13C), C14'(H14C,H14D,H14E), C15'(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.62941(15) 0.59251(8) 0.33189(6) 0.0321(3) Uani 1 1 d . . . . .
O2 O 1.00519(14) 0.52518(9) 0.45029(6) 0.0383(4) Uani 1 1 d . . . . .
O3 O 0.54231(13) 0.51137(7) 0.51042(5) 0.0249(3) Uani 1 1 d . . . . .
O4 O 0.90245(17) 0.56920(9) 0.56587(6) 0.0422(4) Uani 1 1 d . . . . .
O5 O 0.39236(17) 0.38800(7) 0.47561(6) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.78040(19) 0.51894(10) 0.48799(8) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.64690(19) 0.51483(10) 0.47252(8) 0.0225(4) Uani 1 1 d . . . . .
C3 C 0.59595(19) 0.51268(10) 0.41109(8) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.6807(2) 0.56252(10) 0.37300(8) 0.0245(4) Uani 1 1 d . . . . .
C5 C 0.8334(2) 0.57247(10) 0.38715(8) 0.0267(4) Uani 1 1 d . . . . .
C6 C 0.88180(19) 0.53482(10) 0.44270(8) 0.0266(4) Uani 1 1 d . . . . .
C7 C 0.82994(19) 0.52014(10) 0.54956(8) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.7927(2) 0.46017(11) 0.58938(8) 0.0293(4) Uani 1 1 d . . . . .
C9 C 0.7348(2) 0.39679(12) 0.56984(10) 0.0359(5) Uani 1 1 d . . . . .
H9 H 0.714563 0.390889 0.529892 0.043 Uiso 1 1 calc R . . . .
C10 C 0.7064(3) 0.34190(13) 0.60860(12) 0.0493(6) Uani 1 1 d . . . . .
H10 H 0.666394 0.298526 0.595266 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7369(3) 0.35070(17) 0.66712(12) 0.0561(8) Uani 1 1 d . . . . .
H11 H 0.717753 0.313154 0.693667 0.067 Uiso 1 1 calc R . . . .
C12 C 0.7946(3) 0.41342(17) 0.68663(10) 0.0520(7) Uani 1 1 d . . . . .
H12 H 0.815336 0.419022 0.726564 0.062 Uiso 1 1 calc R . . . .
C13 C 0.8227(2) 0.46861(14) 0.64815(9) 0.0393(5) Uani 1 1 d . . . . .
H13 H 0.862302 0.511989 0.661730 0.047 Uiso 1 1 calc R . . . .
C14 C 0.6152(2) 0.43482(10) 0.38717(8) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.714752 0.423589 0.385621 0.032 Uiso 1 1 calc R . . . .
H14B H 0.571351 0.400589 0.414211 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5540(2) 0.42492(11) 0.32776(8) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.557986 0.464902 0.302403 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4956(2) 0.36647(11) 0.30740(9) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.4709(5) 0.30057(14) 0.34278(14) 0.0816(12) Uani 1 1 d . . . . .
H17A H 0.533927 0.262635 0.330240 0.122 Uiso 1 1 calc GR . . . .
H17B H 0.375563 0.284621 0.337507 0.122 Uiso 1 1 calc GR . . . .
H17C H 0.487056 0.311298 0.383744 0.122 Uiso 1 1 calc GR . . . .
C18 C 0.4469(3) 0.36168(14) 0.24563(10) 0.0466(6) Uani 1 1 d . . . . .
H18A H 0.462493 0.407616 0.226207 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.348401 0.350312 0.244987 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.498226 0.323985 0.225479 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.8540(2) 0.65476(11) 0.39824(9) 0.0314(4) Uani 1 1 d . . . . .
H19A H 0.951925 0.663433 0.407860 0.038 Uiso 1 1 calc R . . . .
H19B H 0.833564 0.680878 0.361954 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7665(2) 0.68515(10) 0.44562(9) 0.0293(4) Uani 1 1 d . . . . .
H20 H 0.789509 0.671572 0.484053 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6597(2) 0.72936(11) 0.43937(11) 0.0395(5) Uani 1 1 d . . . . .
C22 C 0.5830(3) 0.75693(15) 0.49095(17) 0.0714(10) Uani 1 1 d . . . . .
H22A H 0.486080 0.742710 0.488225 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.589454 0.809267 0.492104 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.623323 0.736865 0.526296 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.6084(4) 0.75651(14) 0.38230(15) 0.0719(10) Uani 1 1 d . . . . .
H23A H 0.673943 0.743505 0.351795 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.599243 0.808720 0.383930 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.518522 0.735076 0.373830 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.9238(2) 0.55086(11) 0.33467(8) 0.0317(4) Uani 1 1 d . . . . .
H24A H 0.903003 0.583240 0.301892 0.038 Uiso 1 1 calc R . . . .
H24B H 1.021945 0.557510 0.345007 0.038 Uiso 1 1 calc R . . . .
C25 C 0.9024(2) 0.47505(11) 0.31553(8) 0.0313(4) Uani 1 1 d . . . . .
H25 H 0.815448 0.465090 0.298475 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9881(2) 0.41985(12) 0.31912(8) 0.0348(5) Uani 1 1 d . . . . .
C27 C 0.9396(3) 0.34676(13) 0.30035(11) 0.0468(6) Uani 1 1 d . . . . .
H27A H 0.839887 0.349663 0.291726 0.056 Uiso 1 1 calc R . . . .
H27B H 0.951053 0.313398 0.333302 0.056 Uiso 1 1 calc R . . . .
C28 C 1.1339(3) 0.42512(15) 0.34054(11) 0.0518(7) Uani 1 1 d . . . . .
H28A H 1.197439 0.421160 0.307728 0.078 Uiso 1 1 calc GR . . . .
H28B H 1.151934 0.386300 0.368050 0.078 Uiso 1 1 calc GR . . . .
H28C H 1.147423 0.471332 0.359799 0.078 Uiso 1 1 calc GR . . . .
C29 C 1.0126(3) 0.31473(13) 0.24763(11) 0.0452(6) Uani 1 1 d . . . . .
H29A H 1.016165 0.350762 0.216233 0.054 Uiso 1 1 calc R . . . .
H29B H 1.108324 0.301980 0.258135 0.054 Uiso 1 1 calc R . . . .
C30 C 0.9381(3) 0.24893(13) 0.22645(11) 0.0452(6) Uani 1 1 d . . . . .
H30 H 0.964719 0.204411 0.242903 0.054 Uiso 1 1 calc R . . . .
C31 C 0.8393(3) 0.24744(12) 0.18708(11) 0.0437(6) Uani 1 1 d . . . . .
C32 C 0.7664(3) 0.17920(15) 0.17173(13) 0.0544(7) Uani 1 1 d . . . . .
H32A H 0.806772 0.139430 0.193579 0.082 Uiso 1 1 calc GR . . . .
H32B H 0.776278 0.170056 0.130162 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.668469 0.183543 0.181417 0.082 Uiso 1 1 calc GR . . . .
C33 C 0.7910(3) 0.31317(17) 0.15500(15) 0.0677(8) Uani 1 1 d . . . . .
H33A H 0.690353 0.316107 0.156892 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.820115 0.310164 0.114447 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.831270 0.355945 0.172815 0.101 Uiso 1 1 calc GR . . . .
C1' C 0.40808(19) 0.52140(10) 0.48174(8) 0.0247(4) Uani 1 1 d . . . . .
C2' C 0.3223(2) 0.45425(10) 0.48878(8) 0.0260(4) Uani 1 1 d . . . . .
H2' H 0.227686 0.457835 0.471923 0.031 Uiso 1 1 calc R . . . .
C3' C 0.3366(2) 0.39907(10) 0.53328(8) 0.0273(4) Uani 1 1 d . . . . .
H3' H 0.405951 0.409312 0.564188 0.033 Uiso 1 1 calc R . . . .
C4' C 0.2216(2) 0.34743(10) 0.55019(9) 0.0322(4) Uani 1 1 d . . . . .
C5' C 0.1414(2) 0.37644(11) 0.60266(9) 0.0348(5) Uani 1 1 d . . . . .
H5'A H 0.108345 0.425018 0.592661 0.042 Uiso 1 1 calc R . . . .
H5'B H 0.058994 0.345950 0.607928 0.042 Uiso 1 1 calc R . . . .
C6' C 0.2153(3) 0.38132(13) 0.66139(10) 0.0460(6) Uani 1 1 d . . . . .
H6'A H 0.311103 0.363961 0.657007 0.055 Uiso 1 1 calc R . . . .
H6'B H 0.168130 0.349793 0.689551 0.055 Uiso 1 1 calc R . . . .
C7' C 0.2177(3) 0.45846(13) 0.68519(10) 0.0444(5) Uani 1 1 d . . . . .
H7'A H 0.123721 0.478872 0.683215 0.053 Uiso 1 1 calc R . . . .
H7'B H 0.246094 0.457508 0.726342 0.053 Uiso 1 1 calc R . . . .
C8' C 0.3152(2) 0.50566(11) 0.65161(9) 0.0351(5) Uani 1 1 d . . . . .
C9' C 0.2697(2) 0.55077(11) 0.61128(9) 0.0330(4) Uani 1 1 d . . . . .
H9' H 0.172787 0.552554 0.605787 0.040 Uiso 1 1 calc R . . . .
C10' C 0.3544(2) 0.59906(11) 0.57357(9) 0.0352(5) Uani 1 1 d . . . . .
H10A H 0.452567 0.592552 0.583823 0.042 Uiso 1 1 calc R . . . .
H10B H 0.329629 0.649261 0.582546 0.042 Uiso 1 1 calc R . . . .
C11' C 0.3385(2) 0.58750(11) 0.50810(9) 0.0327(4) Uani 1 1 d . . . . .
H11A H 0.238835 0.584833 0.499269 0.039 Uiso 1 1 calc R . . . .
H11B H 0.375127 0.630376 0.488171 0.039 Uiso 1 1 calc R . . . .
C12' C 0.44369(19) 0.53350(11) 0.41699(8) 0.0279(4) Uani 1 1 d . . . . .
H12A H 0.385381 0.503045 0.391896 0.034 Uiso 1 1 calc R . . . .
H12B H 0.429577 0.584232 0.406108 0.034 Uiso 1 1 calc R . . . .
C13' C 0.2896(3) 0.27503(12) 0.56301(13) 0.0511(7) Uani 1 1 d . . . . .
H13A H 0.335122 0.257255 0.527978 0.077 Uiso 1 1 calc GR . . . .
H13B H 0.219255 0.240681 0.575390 0.077 Uiso 1 1 calc GR . . . .
H13C H 0.357983 0.280909 0.593864 0.077 Uiso 1 1 calc GR . . . .
C14' C 0.1177(3) 0.33787(14) 0.50056(11) 0.0470(6) Uani 1 1 d . . . . .
H14C H 0.065430 0.382275 0.495351 0.070 Uiso 1 1 calc GR . . . .
H14D H 0.054375 0.298725 0.509957 0.070 Uiso 1 1 calc GR . . . .
H14E H 0.167216 0.326527 0.464742 0.070 Uiso 1 1 calc GR . . . .
C15' C 0.4650(3) 0.49460(14) 0.66570(11) 0.0454(6) Uani 1 1 d . . . . .
H15A H 0.521901 0.519983 0.637282 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.486512 0.443364 0.664476 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.484283 0.513273 0.704511 0.068 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
O1 C4 1.210(2) . ?
O2 C6 1.224(2) . ?
O3 C2 1.342(2) . ?
O3 C1' 1.474(2) . ?
O4 C7 1.215(2) . ?
O5 C2' 1.445(2) . ?
O5 C3' 1.453(2) . ?
C1 C2 1.347(3) . ?
C1 C6 1.467(3) . ?
C1 C7 1.502(3) . ?
C2 C3 1.503(2) . ?
C3 C4 1.523(3) . ?
C3 C14 1.567(3) . ?
C3 C12' 1.535(3) . ?
C4 C5 1.530(3) . ?
C5 C6 1.537(3) . ?
C5 C19 1.571(3) . ?
C5 C24 1.550(3) . ?
C7 C8 1.494(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.507(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.317(3) . ?
C16 C17 1.497(4) . ?
C16 C18 1.506(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.497(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.334(3) . ?
C21 C22 1.496(4) . ?
C21 C23 1.498(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.498(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.328(3) . ?
C26 C27 1.508(3) . ?
C26 C28 1.503(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.531(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.323(4) . ?
C31 C32 1.501(3) . ?
C31 C33 1.509(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1' C2' 1.514(3) . ?
C1' C11' 1.534(3) . ?
C1' C12' 1.552(3) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.462(3) . ?
C3' H3' 1.0000 . ?
C3' C4' 1.526(3) . ?
C4' C5' 1.539(3) . ?
C4' C13' 1.534(3) . ?
C4' C14' 1.537(3) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.537(3) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.542(3) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.508(3) . ?
C8' C9' 1.332(3) . ?
C8' C15' 1.505(3) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.499(3) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.535(3) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C12' H12A 0.9900 . ?
C12' H12B 0.9900 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C14' H14C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?

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
C2 O3 C1' 111.70(13) . . ?
C2' O5 C3' 60.63(12) . . ?
C2 C1 C6 117.92(17) . . ?
C2 C1 C7 124.09(17) . . ?
C6 C1 C7 117.23(16) . . ?
O3 C2 C1 123.91(16) . . ?
O3 C2 C3 111.43(15) . . ?
C1 C2 C3 124.66(16) . . ?
C2 C3 C4 110.57(15) . . ?
C2 C3 C14 108.56(15) . . ?
C2 C3 C12' 103.09(15) . . ?
C4 C3 C14 107.42(15) . . ?
C4 C3 C12' 114.66(16) . . ?
C12' C3 C14 112.41(15) . . ?
O1 C4 C3 120.93(17) . . ?
O1 C4 C5 120.71(17) . . ?
C3 C4 C5 118.35(16) . . ?
C4 C5 C6 114.77(15) . . ?
C4 C5 C19 106.07(16) . . ?
C4 C5 C24 110.48(15) . . ?
C6 C5 C19 105.83(15) . . ?
C6 C5 C24 111.15(16) . . ?
C24 C5 C19 108.09(15) . . ?
O2 C6 C1 121.66(18) . . ?
O2 C6 C5 119.08(17) . . ?
C1 C6 C5 118.88(16) . . ?
O4 C7 C1 119.37(18) . . ?
O4 C7 C8 120.98(18) . . ?
C8 C7 C1 119.63(16) . . ?
C9 C8 C7 122.56(17) . . ?
C9 C8 C13 119.8(2) . . ?
C13 C8 C7 117.6(2) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C3 C14 H14A 109.0 . . ?
C3 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C3 112.84(16) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15 116.7 . . ?
C16 C15 C14 126.64(19) . . ?
C16 C15 H15 116.7 . . ?
C15 C16 C17 123.8(2) . . ?
C15 C16 C18 121.5(2) . . ?
C17 C16 C18 114.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 108.6 . . ?
C5 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C5 114.73(16) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20 116.7 . . ?
C21 C20 C19 126.6(2) . . ?
C21 C20 H20 116.7 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 C23 124.3(2) . . ?
C22 C21 C23 114.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 108.9 . . ?
C5 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C5 113.48(16) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25 115.5 . . ?
C26 C25 C24 128.9(2) . . ?
C26 C25 H25 115.5 . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 C28 124.1(2) . . ?
C28 C26 C27 116.6(2) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C26 C27 C29 116.0(2) . . ?
H27A C27 H27B 107.4 . . ?
C29 C27 H27A 108.3 . . ?
C29 C27 H27B 108.3 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C27 110.8(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30 117.0 . . ?
C31 C30 C29 126.0(2) . . ?
C31 C30 H30 117.0 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 C33 123.1(2) . . ?
C32 C31 C33 115.4(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C1' C2' 109.44(15) . . ?
O3 C1' C11' 108.27(15) . . ?
O3 C1' C12' 104.76(14) . . ?
C2' C1' C11' 112.45(16) . . ?
C2' C1' C12' 110.28(15) . . ?
C11' C1' C12' 111.33(16) . . ?
O5 C2' C1' 115.34(15) . . ?
O5 C2' H2' 114.1 . . ?
O5 C2' C3' 59.97(12) . . ?
C1' C2' H2' 114.1 . . ?
C3' C2' C1' 127.38(17) . . ?
C3' C2' H2' 114.1 . . ?
O5 C3' C2' 59.40(12) . . ?
O5 C3' H3' 115.5 . . ?
O5 C3' C4' 114.67(16) . . ?
C2' C3' H3' 115.5 . . ?
C2' C3' C4' 123.78(18) . . ?
C4' C3' H3' 115.5 . . ?
C3' C4' C5' 110.42(16) . . ?
C3' C4' C13' 106.95(18) . . ?
C3' C4' C14' 111.25(18) . . ?
C13' C4' C5' 112.09(18) . . ?
C13' C4' C14' 108.91(19) . . ?
C14' C4' C5' 107.25(19) . . ?
C4' C5' H5'A 107.6 . . ?
C4' C5' H5'B 107.6 . . ?
H5'A C5' H5'B 107.1 . . ?
C6' C5' C4' 118.7(2) . . ?
C6' C5' H5'A 107.6 . . ?
C6' C5' H5'B 107.6 . . ?
C5' C6' H6'A 109.2 . . ?
C5' C6' H6'B 109.2 . . ?
C5' C6' C7' 112.1(2) . . ?
H6'A C6' H6'B 107.9 . . ?
C7' C6' H6'A 109.2 . . ?
C7' C6' H6'B 109.2 . . ?
C6' C7' H7'A 109.2 . . ?
C6' C7' H7'B 109.2 . . ?
H7'A C7' H7'B 107.9 . . ?
C8' C7' C6' 111.84(19) . . ?
C8' C7' H7'A 109.2 . . ?
C8' C7' H7'B 109.2 . . ?
C9' C8' C7' 121.4(2) . . ?
C9' C8' C15' 124.0(2) . . ?
C15' C8' C7' 114.5(2) . . ?
C8' C9' H9' 116.4 . . ?
C8' C9' C10' 127.2(2) . . ?
C10' C9' H9' 116.4 . . ?
C9' C10' H10A 108.4 . . ?
C9' C10' H10B 108.4 . . ?
C9' C10' C11' 115.63(18) . . ?
H10A C10' H10B 107.4 . . ?
C11' C10' H10A 108.4 . . ?
C11' C10' H10B 108.4 . . ?
C1' C11' C10' 117.39(17) . . ?
C1' C11' H11A 108.0 . . ?
C1' C11' H11B 108.0 . . ?
C10' C11' H11A 108.0 . . ?
C10' C11' H11B 108.0 . . ?
H11A C11' H11B 107.2 . . ?
C3 C12' C1' 105.27(15) . . ?
C3 C12' H12A 110.7 . . ?
C3 C12' H12B 110.7 . . ?
C1' C12' H12A 110.7 . . ?
C1' C12' H12B 110.7 . . ?
H12A C12' H12B 108.8 . . ?
C4' C13' H13A 109.5 . . ?
C4' C13' H13B 109.5 . . ?
C4' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C4' C14' H14C 109.5 . . ?
C4' C14' H14D 109.5 . . ?
C4' C14' H14E 109.5 . . ?
H14C C14' H14D 109.5 . . ?
H14C C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C8' C15' H15A 109.5 . . ?
C8' C15' H15B 109.5 . . ?
C8' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj20552_0m
_database_code_depnum_ccdc_archive 'CCDC 2160219'
loop_
_audit_author_name
_audit_author_address
Huang
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 O5'
_chemical_formula_sum            'C48 H64 O5'
_chemical_formula_weight         720.99
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4449(13)
_cell_length_b                   18.494(3)
_cell_length_c                   24.612(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4299.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      4.36
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1717 before and 0.0716 after correction. The Ratio of minimum to maximum transmission is 0.8356. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46312
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.950
_diffrn_reflns_theta_min         4.362
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7362
_reflns_number_total             8130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1381P)²+1.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2024
_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
 C31-C30
 1.3 with sigma of 0.02
 C32-C31 = C33-C31
 1.48 with sigma of 0.02
 C30-C32
 2.4 with sigma of 0.02
 H29B-H32A
 2 with sigma of 0.02
3. Rigid bond restraints
 C30, C31
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C31 \\sim C32 \\sim C33 \\sim C30: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C2'(H2'), C3'(H3')
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C19(H19A,H19B), C24(H24A,H24B), C27(H27A,H27B), C29(H29A,
 H29B), C5'(H5'A,H5'B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C10'(H10A,H10B),
 C11'(H11A,H11B), C12'(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C20(H20), C25(H25),
 C30(H30), C9'(H9')
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C13'(H13A,H13B,H13C), C14'(H14C,H14D,H14E), C15'(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0698(3) 0.54755(18) 0.52194(14) 0.0561(8) Uani 1 1 d . . . . .
O2 O 0.3086(3) 0.70625(14) 0.48139(12) 0.0484(7) Uani 1 1 d . . . . .
O3 O 0.4018(2) 0.46753(13) 0.51550(10) 0.0346(5) Uani 1 1 d . . . . .
O4 O 0.0385(4) 0.39332(17) 0.49457(12) 0.0571(8) Uani 1 1 d . . . . .
O5 O 0.5212(3) 0.53284(14) 0.60861(10) 0.0412(6) Uani 1 1 d . . . . .
C1 C 0.1592(4) 0.49988(19) 0.51724(14) 0.0334(7) Uani 1 1 d . . . . .
C2 C 0.2958(4) 0.51406(18) 0.50592(12) 0.0307(7) Uani 1 1 d . . . . .
C3 C 0.3483(3) 0.57948(18) 0.47680(13) 0.0319(7) Uani 1 1 d . . . . .
C4 C 0.2592(4) 0.64626(19) 0.48858(13) 0.0354(7) Uani 1 1 d . . . . .
C5 C 0.1063(4) 0.63721(19) 0.50831(14) 0.0366(7) Uani 1 1 d . . . . .
C6 C 0.0559(4) 0.5586(2) 0.51430(14) 0.0380(8) Uani 1 1 d . . . . .
C7 C 0.1048(4) 0.4246(2) 0.52974(15) 0.0377(8) Uani 1 1 d . . . . .
C8 C 0.1305(3) 0.3904(2) 0.58343(15) 0.0368(8) Uani 1 1 d . . . . .
C9 C 0.1846(4) 0.4293(2) 0.62685(16) 0.0445(9) Uani 1 1 d . . . . .
H9 H 0.208751 0.478831 0.622312 0.053 Uiso 1 1 calc R . . . .
C10 C 0.2036(5) 0.3963(3) 0.67696(17) 0.0545(10) Uani 1 1 d . . . . .
H10 H 0.241119 0.422829 0.706690 0.065 Uiso 1 1 calc R . . . .
C11 C 0.1671(5) 0.3236(3) 0.6833(2) 0.0592(11) Uani 1 1 d . . . . .
H11 H 0.178129 0.300867 0.717598 0.071 Uiso 1 1 calc R . . . .
C12 C 0.1148(5) 0.2846(2) 0.6396(2) 0.0539(10) Uani 1 1 d . . . . .
H12 H 0.091948 0.234840 0.643784 0.065 Uiso 1 1 calc R . . . .
C13 C 0.0961(4) 0.3182(2) 0.59003(18) 0.0453(9) Uani 1 1 d . . . . .
H13 H 0.059405 0.291543 0.560199 0.054 Uiso 1 1 calc R . . . .
C14 C 0.3361(4) 0.5631(2) 0.41432(14) 0.0373(7) Uani 1 1 d . . . . .
H14A H 0.364959 0.512434 0.407440 0.045 Uiso 1 1 calc R . . . .
H14B H 0.236191 0.568409 0.402837 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4273(5) 0.6130(2) 0.38109(15) 0.0459(9) Uani 1 1 d . . . . .
H15 H 0.425026 0.662657 0.390846 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5111(5) 0.5954(3) 0.33950(16) 0.0524(10) Uani 1 1 d . . . . .
C17 C 0.5246(6) 0.5203(3) 0.31685(19) 0.0659(13) Uani 1 1 d . . . . .
H17A H 0.468990 0.486740 0.339060 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.624327 0.505655 0.317324 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.489400 0.519549 0.279404 0.099 Uiso 1 1 calc GR . . . .
C18 C 0.6027(8) 0.6509(4) 0.3125(2) 0.0815(18) Uani 1 1 d . . . . .
H18A H 0.568829 0.659283 0.275422 0.122 Uiso 1 1 calc GR . . . .
H18B H 0.700642 0.633403 0.311353 0.122 Uiso 1 1 calc GR . . . .
H18C H 0.598691 0.696157 0.333119 0.122 Uiso 1 1 calc GR . . . .
C19 C 0.0068(4) 0.6794(2) 0.46935(16) 0.0450(9) Uani 1 1 d . . . . .
H19A H -0.091867 0.673904 0.482290 0.054 Uiso 1 1 calc R . . . .
H19B H 0.031031 0.731404 0.471206 0.054 Uiso 1 1 calc R . . . .
C20 C 0.0140(5) 0.6555(2) 0.41126(16) 0.0448(9) Uani 1 1 d . . . . .
H20 H -0.023326 0.609069 0.403134 0.054 Uiso 1 1 calc R . . . .
C21 C 0.0673(5) 0.6928(2) 0.37009(17) 0.0516(10) Uani 1 1 d . . . . .
C22 C 0.1274(7) 0.7682(3) 0.3735(2) 0.0701(14) Uani 1 1 d . . . . .
H22A H 0.066500 0.801559 0.353178 0.105 Uiso 1 1 calc GR . . . .
H22B H 0.222797 0.768716 0.357798 0.105 Uiso 1 1 calc GR . . . .
H22C H 0.131951 0.783346 0.411572 0.105 Uiso 1 1 calc GR . . . .
C23 C 0.0713(8) 0.6601(3) 0.31403(19) 0.0761(17) Uani 1 1 d . . . . .
H23A H 0.027781 0.612066 0.314874 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.169891 0.655950 0.301969 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.019012 0.691200 0.288781 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.0958(5) 0.6745(2) 0.56524(16) 0.0490(10) Uani 1 1 d . . . . .
H24A H 0.119843 0.726292 0.561024 0.059 Uiso 1 1 calc R . . . .
H24B H -0.003529 0.671660 0.577878 0.059 Uiso 1 1 calc R . . . .
C25 C 0.1901(5) 0.6426(3) 0.60839(17) 0.0565(12) Uani 1 1 d . . . . .
H25 H 0.282735 0.629081 0.597327 0.068 Uiso 1 1 calc R . . . .
C26 C 0.1579(6) 0.6313(2) 0.65991(18) 0.0553(11) Uani 1 1 d . . . . .
C27 C 0.2646(9) 0.6002(3) 0.6991(2) 0.089(2) Uani 1 1 d . . . . .
H27A H 0.351540 0.587138 0.678914 0.107 Uiso 1 1 calc R . . . .
H27B H 0.225547 0.555364 0.715183 0.107 Uiso 1 1 calc R . . . .
C28 C 0.0171(7) 0.6460(3) 0.6849(2) 0.0711(14) Uani 1 1 d . . . . .
H28A H 0.026333 0.684887 0.711762 0.107 Uiso 1 1 calc GR . . . .
H28B H -0.017701 0.602177 0.702828 0.107 Uiso 1 1 calc GR . . . .
H28C H -0.049885 0.660758 0.656592 0.107 Uiso 1 1 calc GR . . . .
C29 C 0.3042(8) 0.6530(4) 0.7455(2) 0.097(3) Uani 1 1 d . . . . .
H29A H 0.220481 0.681132 0.757353 0.116 Uiso 1 1 calc R . . . .
H29B H 0.379053 0.687010 0.733653 0.116 Uiso 1 1 calc DR . . . .
C30 C 0.3607(8) 0.6014(4) 0.7940(3) 0.0878(16) Uani 1 1 d D U . . .
H30 H 0.299120 0.565549 0.808345 0.105 Uiso 1 1 calc R . . . .
C31 C 0.4846(6) 0.6072(3) 0.81330(19) 0.0641(12) Uani 1 1 d D U . . .
C32 C 0.5995(12) 0.6534(6) 0.7861(4) 0.137(3) Uani 1 1 d D U . . .
H32A H 0.577073 0.659436 0.747464 0.205 Uiso 1 1 calc DGR . . . .
H32B H 0.691466 0.629317 0.789757 0.205 Uiso 1 1 calc GR . . . .
H32C H 0.603471 0.700927 0.803619 0.205 Uiso 1 1 calc GR . . . .
C33 C 0.5529(11) 0.5667(5) 0.8552(3) 0.122(3) Uani 1 1 d D U . . .
H33A H 0.581137 0.599381 0.884622 0.183 Uiso 1 1 calc GR . . . .
H33B H 0.637005 0.542814 0.840332 0.183 Uiso 1 1 calc GR . . . .
H33C H 0.487432 0.530200 0.869374 0.183 Uiso 1 1 calc GR . . . .
C1' C 0.5398(3) 0.50443(19) 0.51053(14) 0.0348(7) Uani 1 1 d . . . . .
C2' C 0.6094(4) 0.50516(19) 0.56563(14) 0.0347(7) Uani 1 1 d . . . . .
H2' H 0.708538 0.524085 0.565779 0.042 Uiso 1 1 calc R . . . .
C3' C 0.5747(4) 0.4591(2) 0.61132(14) 0.0365(7) Uani 1 1 d . . . . .
H3' H 0.503474 0.420412 0.603718 0.044 Uiso 1 1 calc R . . . .
C4' C 0.6763(4) 0.4433(2) 0.65779(15) 0.0437(9) Uani 1 1 d . . . . .
C5' C 0.7545(5) 0.3725(3) 0.6464(2) 0.0548(11) Uani 1 1 d . . . . .
H5'A H 0.828109 0.366587 0.674686 0.066 Uiso 1 1 calc R . . . .
H5'B H 0.804192 0.377809 0.611186 0.066 Uiso 1 1 calc R . . . .
C6' C 0.6675(6) 0.3015(3) 0.6441(2) 0.0643(13) Uani 1 1 d . . . . .
H6'A H 0.699469 0.269101 0.673694 0.077 Uiso 1 1 calc R . . . .
H6'B H 0.566489 0.312935 0.650585 0.077 Uiso 1 1 calc R . . . .
C7' C 0.6814(5) 0.2617(2) 0.5897(2) 0.0639(13) Uani 1 1 d . . . . .
H7'A H 0.782914 0.257453 0.580172 0.077 Uiso 1 1 calc R . . . .
H7'B H 0.642960 0.212131 0.593650 0.077 Uiso 1 1 calc R . . . .
C8' C 0.6043(5) 0.2996(2) 0.5439(2) 0.0516(10) Uani 1 1 d . . . . .
C9' C 0.6725(4) 0.3429(2) 0.50922(19) 0.0505(10) Uani 1 1 d . . . . .
H9' H 0.771424 0.348023 0.514921 0.061 Uiso 1 1 calc R . . . .
C10' C 0.6120(5) 0.3840(2) 0.46274(17) 0.0501(10) Uani 1 1 d . . . . .
H10A H 0.509977 0.372389 0.459801 0.060 Uiso 1 1 calc R . . . .
H10B H 0.658371 0.367402 0.428891 0.060 Uiso 1 1 calc R . . . .
C11' C 0.6286(4) 0.4669(2) 0.46690(14) 0.0417(8) Uani 1 1 d . . . . .
H11A H 0.729535 0.477916 0.473891 0.050 Uiso 1 1 calc R . . . .
H11B H 0.603941 0.488252 0.431242 0.050 Uiso 1 1 calc R . . . .
C12' C 0.5026(4) 0.5835(2) 0.49602(15) 0.0386(8) Uani 1 1 d . . . . .
H12A H 0.511659 0.615336 0.528190 0.046 Uiso 1 1 calc R . . . .
H12B H 0.564945 0.601944 0.466799 0.046 Uiso 1 1 calc R . . . .
C13' C 0.5899(5) 0.4394(3) 0.71031(17) 0.0625(13) Uani 1 1 d . . . . .
H13A H 0.542130 0.485737 0.716411 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.653094 0.429048 0.740909 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.519030 0.400885 0.707245 0.094 Uiso 1 1 calc GR . . . .
C14' C 0.7856(5) 0.5034(3) 0.66328(18) 0.0541(10) Uani 1 1 d . . . . .
H14C H 0.848829 0.502756 0.631724 0.081 Uiso 1 1 calc GR . . . .
H14D H 0.840987 0.496002 0.696479 0.081 Uiso 1 1 calc GR . . . .
H14E H 0.737214 0.550260 0.665177 0.081 Uiso 1 1 calc GR . . . .
C15' C 0.4473(5) 0.2855(2) 0.5434(2) 0.0569(11) Uani 1 1 d . . . . .
H15A H 0.401759 0.317479 0.516917 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.408257 0.294840 0.579626 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.429808 0.235003 0.533389 0.085 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
O1 C6 1.219(5) . ?
O2 C4 1.217(5) . ?
O3 C2 1.341(4) . ?
O3 C1' 1.477(4) . ?
O4 C7 1.215(5) . ?
O5 C2' 1.441(4) . ?
O5 C3' 1.456(4) . ?
C1 C2 1.346(5) . ?
C1 C6 1.461(5) . ?
C1 C7 1.515(5) . ?
C2 C3 1.491(5) . ?
C3 C4 1.523(5) . ?
C3 C14 1.572(5) . ?
C3 C12' 1.534(5) . ?
C4 C5 1.532(5) . ?
C5 C6 1.537(5) . ?
C5 C19 1.553(5) . ?
C5 C24 1.565(5) . ?
C7 C8 1.485(5) . ?
C8 C9 1.386(6) . ?
C8 C13 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.333(6) . ?
C16 C17 1.503(7) . ?
C16 C18 1.497(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.498(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.324(7) . ?
C21 C22 1.509(7) . ?
C21 C23 1.506(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.321(7) . ?
C26 C27 1.509(7) . ?
C26 C28 1.491(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.548(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.619(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.268(9) . ?
C31 C32 1.536(10) . ?
C31 C33 1.428(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1' C2' 1.507(5) . ?
C1' C11' 1.529(5) . ?
C1' C12' 1.546(5) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.448(5) . ?
C3' H3' 1.0000 . ?
C3' C4' 1.521(5) . ?
C4' C5' 1.530(6) . ?
C4' C13' 1.530(6) . ?
C4' C14' 1.524(6) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.550(7) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.535(8) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.514(7) . ?
C8' C9' 1.335(7) . ?
C8' C15' 1.506(6) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.488(7) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.545(6) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C12' H12A 0.9900 . ?
C12' H12B 0.9900 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C14' H14C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?

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
C2 O3 C1' 110.4(2) . . ?
C2' O5 C3' 60.0(2) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 C7 123.1(3) . . ?
C6 C1 C7 117.8(3) . . ?
O3 C2 C1 123.7(3) . . ?
O3 C2 C3 110.9(3) . . ?
C1 C2 C3 125.2(3) . . ?
C2 C3 C4 112.5(3) . . ?
C2 C3 C14 106.8(3) . . ?
C2 C3 C12' 102.0(3) . . ?
C4 C3 C14 107.6(3) . . ?
C4 C3 C12' 115.3(3) . . ?
C12' C3 C14 112.4(3) . . ?
O2 C4 C3 120.0(3) . . ?
O2 C4 C5 120.5(3) . . ?
C3 C4 C5 119.5(3) . . ?
C4 C5 C6 115.2(3) . . ?
C4 C5 C19 108.6(3) . . ?
C4 C5 C24 107.2(3) . . ?
C6 C5 C19 110.3(3) . . ?
C6 C5 C24 108.1(3) . . ?
C19 C5 C24 107.1(3) . . ?
O1 C6 C1 121.2(4) . . ?
O1 C6 C5 118.3(3) . . ?
C1 C6 C5 120.0(3) . . ?
O4 C7 C1 117.9(3) . . ?
O4 C7 C8 121.0(3) . . ?
C8 C7 C1 121.1(3) . . ?
C9 C8 C7 121.7(3) . . ?
C13 C8 C7 118.5(3) . . ?
C13 C8 C9 119.8(4) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C3 C14 H14A 109.3 . . ?
C3 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C3 111.8(3) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15 116.3 . . ?
C16 C15 C14 127.4(4) . . ?
C16 C15 H15 116.3 . . ?
C15 C16 C17 124.1(4) . . ?
C15 C16 C18 121.1(5) . . ?
C18 C16 C17 114.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 108.6 . . ?
C5 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C5 114.5(3) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20 116.8 . . ?
C21 C20 C19 126.5(4) . . ?
C21 C20 H20 116.8 . . ?
C20 C21 C22 125.6(4) . . ?
C20 C21 C23 120.1(4) . . ?
C23 C21 C22 114.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 108.5 . . ?
C5 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C5 114.9(3) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25 116.4 . . ?
C26 C25 C24 127.1(5) . . ?
C26 C25 H25 116.4 . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 C28 124.9(5) . . ?
C28 C26 C27 113.7(5) . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C29 113.1(4) . . ?
H27A C27 H27B 107.8 . . ?
C29 C27 H27A 109.0 . . ?
C29 C27 H27B 109.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 110.9 . . ?
C27 C29 H29B 110.9 . . ?
C27 C29 C30 104.5(5) . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(7) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 122.4(6) . . ?
C30 C31 C33 130.0(7) . . ?
C33 C31 C32 106.7(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C1' C2' 108.3(3) . . ?
O3 C1' C11' 109.4(3) . . ?
O3 C1' C12' 104.8(3) . . ?
C2' C1' C11' 113.4(3) . . ?
C2' C1' C12' 107.4(3) . . ?
C11' C1' C12' 113.1(3) . . ?
O5 C2' C1' 114.3(3) . . ?
O5 C2' H2' 114.5 . . ?
O5 C2' C3' 60.5(2) . . ?
C1' C2' H2' 114.5 . . ?
C3' C2' C1' 126.5(3) . . ?
C3' C2' H2' 114.5 . . ?
O5 C3' H3' 115.3 . . ?
O5 C3' C4' 115.7(3) . . ?
C2' C3' O5 59.5(2) . . ?
C2' C3' H3' 115.3 . . ?
C2' C3' C4' 123.7(3) . . ?
C4' C3' H3' 115.3 . . ?
C3' C4' C5' 109.3(3) . . ?
C3' C4' C13' 107.9(3) . . ?
C3' C4' C14' 110.7(3) . . ?
C5' C4' C13' 111.8(4) . . ?
C14' C4' C5' 108.3(4) . . ?
C14' C4' C13' 108.7(4) . . ?
C4' C5' H5'A 107.7 . . ?
C4' C5' H5'B 107.7 . . ?
C4' C5' C6' 118.4(4) . . ?
H5'A C5' H5'B 107.1 . . ?
C6' C5' H5'A 107.7 . . ?
C6' C5' H5'B 107.7 . . ?
C5' C6' H6'A 109.0 . . ?
C5' C6' H6'B 109.0 . . ?
H6'A C6' H6'B 107.8 . . ?
C7' C6' C5' 113.1(4) . . ?
C7' C6' H6'A 109.0 . . ?
C7' C6' H6'B 109.0 . . ?
C6' C7' H7'A 109.0 . . ?
C6' C7' H7'B 109.0 . . ?
H7'A C7' H7'B 107.8 . . ?
C8' C7' C6' 112.7(4) . . ?
C8' C7' H7'A 109.0 . . ?
C8' C7' H7'B 109.0 . . ?
C9' C8' C7' 121.5(4) . . ?
C9' C8' C15' 125.0(5) . . ?
C15' C8' C7' 113.5(4) . . ?
C8' C9' H9' 116.1 . . ?
C8' C9' C10' 127.8(4) . . ?
C10' C9' H9' 116.1 . . ?
C9' C10' H10A 108.6 . . ?
C9' C10' H10B 108.6 . . ?
C9' C10' C11' 114.7(3) . . ?
H10A C10' H10B 107.6 . . ?
C11' C10' H10A 108.6 . . ?
C11' C10' H10B 108.6 . . ?
C1' C11' C10' 116.2(3) . . ?
C1' C11' H11A 108.2 . . ?
C1' C11' H11B 108.2 . . ?
C10' C11' H11A 108.2 . . ?
C10' C11' H11B 108.2 . . ?
H11A C11' H11B 107.4 . . ?
C3 C12' C1' 103.9(3) . . ?
C3 C12' H12A 111.0 . . ?
C3 C12' H12B 111.0 . . ?
C1' C12' H12A 111.0 . . ?
C1' C12' H12B 111.0 . . ?
H12A C12' H12B 109.0 . . ?
C4' C13' H13A 109.5 . . ?
C4' C13' H13B 109.5 . . ?
C4' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C4' C14' H14C 109.5 . . ?
C4' C14' H14D 109.5 . . ?
C4' C14' H14E 109.5 . . ?
H14C C14' H14D 109.5 . . ?
H14C C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C8' C15' H15A 109.5 . . ?
C8' C15' H15B 109.5 . . ?
C8' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj22326_0m
_database_code_depnum_ccdc_archive 'CCDC 2204875'
loop_
_audit_author_name
_audit_author_address
Huang
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H56 O5'
_chemical_formula_sum            'C43 H56 O5'
_chemical_formula_weight         652.87
_chemical_absolute_configuration rmad
_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 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.7143(6)
_cell_length_b                   9.7311(4)
_cell_length_c                   14.4170(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.506(3)
_cell_angle_gamma                90
_cell_volume                     1911.63(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    296
_cell_measurement_theta_max      44.355
_cell_measurement_theta_min      2.684
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28908
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.162
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                4228
_reflns_number_total             7217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.176
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.2020
_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 Ternary CH refined with riding coordinates:
 C2'(H2'), C3'(H3')
2.b Secondary CH2 refined with riding coordinates:
 C5'(H5'A,H5'B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C10'(H10A,H10B), C11'(H11A,
 H11B), C12'(H12A,H12B), C14(H14A,H14B), C19(H19A,H19B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C9'(H9'), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C20(H20),
 C25(H25)
2.d Idealised Me refined as rotating group:
 C13'(H13A,H13B,H13C), C14'(H14C,H14D,H14E), C15'(H15A,H15B,H15C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3585(4) 0.1520(4) 0.2870(4) 0.1125(15) Uani 1 1 d . . . . .
O2 O 0.5592(3) 0.5249(5) 0.3987(3) 0.0964(13) Uani 1 1 d . . . . .
O3 O 0.2230(4) 0.2559(7) 0.1200(4) 0.135(2) Uani 1 1 d . . . . .
O4 O 0.2818(2) 0.6104(3) 0.2075(2) 0.0677(9) Uani 1 1 d . . . . .
O5 O 0.2586(3) 0.7363(4) 0.3802(3) 0.0826(11) Uani 1 1 d . . . . .
C1 C 0.3092(4) 0.3739(5) 0.2426(4) 0.0680(14) Uani 1 1 d . . . . .
C1' C 0.3303(4) 0.7435(5) 0.2307(4) 0.0687(14) Uani 1 1 d . . . . .
C2 C 0.3766(4) 0.2738(6) 0.2924(5) 0.0823(17) Uani 1 1 d . . . . .
C2' C 0.2749(4) 0.8175(5) 0.2996(4) 0.0673(13) Uani 1 1 d . . . . .
H2' H 0.297463 0.911459 0.313875 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4617(4) 0.3255(6) 0.3626(4) 0.0772(15) Uani 1 1 d . . . . .
C3' C 0.1751(4) 0.7887(6) 0.3208(4) 0.0736(15) Uani 1 1 d . . . . .
H3' H 0.139314 0.720204 0.280341 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4944(5) 0.4721(6) 0.3469(5) 0.0737(15) Uani 1 1 d . . . . .
C4' C 0.1107(5) 0.8916(7) 0.3659(4) 0.0875(17) Uani 1 1 d . . . . .
C5 C 0.4435(4) 0.5525(5) 0.2644(4) 0.0650(13) Uani 1 1 d . . . . .
C5' C 0.0497(5) 0.9758(7) 0.2921(5) 0.101(2) Uani 1 1 d . . . . .
H5'A H 0.094068 1.019598 0.253389 0.121 Uiso 1 1 calc R U . . .
H5'B H 0.017659 1.048357 0.323525 0.121 Uiso 1 1 calc R U . . .
C6 C 0.3391(4) 0.5064(5) 0.2402(4) 0.0635(13) Uani 1 1 d . . . . .
C6' C -0.0303(5) 0.8988(8) 0.2267(5) 0.102(2) Uani 1 1 d . . . . .
H6'A H -0.028272 0.801875 0.242423 0.123 Uiso 1 1 calc R U . . .
H6'B H -0.094451 0.933648 0.237151 0.123 Uiso 1 1 calc R U . . .
C7 C 0.2165(4) 0.3243(6) 0.1884(5) 0.0820(16) Uani 1 1 d . . . . .
C7' C -0.0168(5) 0.9154(8) 0.1239(5) 0.0979(19) Uani 1 1 d . . . . .
H7'A H -0.076769 0.888663 0.086090 0.117 Uiso 1 1 calc R U . . .
H7'B H -0.004335 1.011318 0.111206 0.117 Uiso 1 1 calc R U . . .
C8 C 0.1204(4) 0.3552(5) 0.2202(4) 0.0719(15) Uani 1 1 d . . . . .
C8' C 0.0671(5) 0.8295(7) 0.0971(4) 0.0850(17) Uani 1 1 d . . . . .
C9 C 0.0364(5) 0.3289(8) 0.1611(5) 0.0964(19) Uani 1 1 d . . . . .
H9 H 0.041893 0.293329 0.102001 0.116 Uiso 1 1 calc R U . . .
C9' C 0.1544(5) 0.8884(6) 0.0897(4) 0.0812(16) Uani 1 1 d . . . . .
H9' H 0.158735 0.982672 0.100046 0.097 Uiso 1 1 calc R U . . .
C10 C -0.0538(6) 0.3535(10) 0.1868(7) 0.121(3) Uani 1 1 d . . . . .
H10 H -0.109562 0.335302 0.145692 0.145 Uiso 1 1 calc R U . . .
C10' C 0.2445(5) 0.8185(7) 0.0669(4) 0.0863(17) Uani 1 1 d . . . . .
H10A H 0.262848 0.857999 0.009573 0.104 Uiso 1 1 calc R U . . .
H10B H 0.228935 0.722571 0.054539 0.104 Uiso 1 1 calc R U . . .
C11 C -0.0623(6) 0.4056(11) 0.2741(8) 0.133(3) Uani 1 1 d . . . . .
H11 H -0.124252 0.421998 0.292190 0.160 Uiso 1 1 calc R U . . .
C11' C 0.3342(4) 0.8252(6) 0.1409(4) 0.0776(15) Uani 1 1 d . . . . .
H11A H 0.390809 0.794024 0.112084 0.093 Uiso 1 1 calc R U . . .
H11B H 0.345391 0.920852 0.157750 0.093 Uiso 1 1 calc R U . . .
C12 C 0.0210(5) 0.4342(10) 0.3359(5) 0.116(3) Uani 1 1 d . . . . .
H12 H 0.015242 0.468899 0.395107 0.140 Uiso 1 1 calc R U . . .
C12' C 0.4326(4) 0.7051(5) 0.2792(4) 0.0724(14) Uani 1 1 d . . . . .
H12A H 0.483299 0.755377 0.251835 0.087 Uiso 1 1 calc R U . . .
H12B H 0.437350 0.726317 0.345306 0.087 Uiso 1 1 calc R U . . .
C13 C 0.1122(5) 0.4099(7) 0.3074(5) 0.0862(17) Uani 1 1 d . . . . .
H13 H 0.168485 0.430450 0.347235 0.103 Uiso 1 1 calc R U . . .
C13' C 0.0471(6) 0.8096(10) 0.4264(5) 0.123(3) Uani 1 1 d . . . . .
H13A H 0.011386 0.740549 0.389102 0.184 Uiso 1 1 calc R U . . .
H13B H 0.001744 0.870291 0.451875 0.184 Uiso 1 1 calc R U . . .
H13C H 0.088197 0.766422 0.476430 0.184 Uiso 1 1 calc R U . . .
C14 C 0.5511(5) 0.2283(7) 0.3669(5) 0.097(2) Uani 1 1 d . . . . .
H14A H 0.593813 0.247802 0.423684 0.117 Uiso 1 1 calc R U . . .
H14B H 0.527942 0.134546 0.371354 0.117 Uiso 1 1 calc R U . . .
C14' C 0.1745(6) 0.9933(9) 0.4291(6) 0.124(3) Uani 1 1 d . . . . .
H14C H 0.218847 0.942756 0.472766 0.186 Uiso 1 1 calc R U . . .
H14D H 0.132885 1.049817 0.462473 0.186 Uiso 1 1 calc R U . . .
H14E H 0.211234 1.050278 0.391291 0.186 Uiso 1 1 calc R U . . .
C15 C 0.6111(5) 0.2369(8) 0.2854(6) 0.103(2) Uani 1 1 d . . . . .
H15 H 0.642890 0.320119 0.278627 0.124 Uiso 1 1 calc R U . . .
C15' C 0.0476(6) 0.6799(7) 0.0867(5) 0.105(2) Uani 1 1 d . . . . .
H15A H 0.033466 0.642680 0.145419 0.158 Uiso 1 1 calc R U . . .
H15B H 0.104302 0.634973 0.067529 0.158 Uiso 1 1 calc R U . . .
H15C H -0.007583 0.665322 0.040570 0.158 Uiso 1 1 calc R U . . .
C16 C 0.6242(4) 0.1426(7) 0.2230(5) 0.0871(17) Uani 1 1 d . . . . .
C17 C 0.6866(6) 0.1617(11) 0.1459(6) 0.133(3) Uani 1 1 d . . . . .
H17A H 0.651216 0.132153 0.088126 0.200 Uiso 1 1 calc R U . . .
H17B H 0.745458 0.108240 0.158530 0.200 Uiso 1 1 calc R U . . .
H17C H 0.703442 0.257063 0.141494 0.200 Uiso 1 1 calc R U . . .
C18 C 0.5747(6) 0.0049(8) 0.2246(7) 0.126(3) Uani 1 1 d . . . . .
H18A H 0.535026 -0.009986 0.166199 0.189 Uiso 1 1 calc R U . . .
H18B H 0.534037 0.002665 0.274490 0.189 Uiso 1 1 calc R U . . .
H18C H 0.623588 -0.065937 0.233981 0.189 Uiso 1 1 calc R U . . .
C19 C 0.4259(5) 0.3218(7) 0.4626(5) 0.0946(18) Uani 1 1 d . . . . .
H19A H 0.400889 0.230389 0.472708 0.113 Uiso 1 1 calc R U . . .
H19B H 0.482515 0.335859 0.508372 0.113 Uiso 1 1 calc R U . . .
C20 C 0.3492(4) 0.4228(6) 0.4817(4) 0.0797(15) Uani 1 1 d . . . . .
H20 H 0.350291 0.507099 0.451371 0.096 Uiso 1 1 calc R U . . .
C21 C 0.2802(4) 0.4056(6) 0.5368(4) 0.0783(15) Uani 1 1 d . . . . .
C22 C 0.2634(6) 0.2743(8) 0.5876(6) 0.118(2) Uani 1 1 d . . . . .
H22A H 0.305440 0.203790 0.567916 0.177 Uiso 1 1 calc R U . . .
H22B H 0.196116 0.246684 0.573727 0.177 Uiso 1 1 calc R U . . .
H22C H 0.277868 0.288713 0.653596 0.177 Uiso 1 1 calc R U . . .
C23 C 0.2127(5) 0.5194(7) 0.5562(5) 0.0938(18) Uani 1 1 d . . . . .
H23A H 0.219253 0.537706 0.622067 0.141 Uiso 1 1 calc R U . . .
H23B H 0.146248 0.493295 0.535684 0.141 Uiso 1 1 calc R U . . .
H23C H 0.229133 0.600527 0.523439 0.141 Uiso 1 1 calc R U . . .
C24 C 0.4967(4) 0.5201(5) 0.1757(4) 0.0717(14) Uani 1 1 d . . . . .
H24A H 0.501601 0.421135 0.169377 0.086 Uiso 1 1 calc R U . . .
H24B H 0.456388 0.554152 0.120897 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5967(4) 0.5805(6) 0.1778(5) 0.0770(15) Uani 1 1 d . . . . .
H25 H 0.636135 0.575828 0.234601 0.092 Uiso 1 1 calc R U . . .
C26 C 0.6356(4) 0.6390(6) 0.1094(5) 0.0818(16) Uani 1 1 d . . . . .
C27 C 0.5824(6) 0.6609(13) 0.0143(6) 0.139(3) Uani 1 1 d . . . . .
H27A H 0.522370 0.609186 0.008225 0.208 Uiso 1 1 calc R U . . .
H27B H 0.622804 0.630766 -0.031953 0.208 Uiso 1 1 calc R U . . .
H27C H 0.567731 0.756799 0.005445 0.208 Uiso 1 1 calc R U . . .
C28 C 0.7395(5) 0.6915(9) 0.1213(6) 0.122(3) Uani 1 1 d . . . . .
H28A H 0.765460 0.686121 0.185894 0.183 Uiso 1 1 calc R U . . .
H28B H 0.740519 0.785260 0.100802 0.183 Uiso 1 1 calc R U . . .
H28C H 0.778951 0.636404 0.084707 0.183 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
O1 C2 1.212(7) . ?
O2 C4 1.209(7) . ?
O3 C7 1.202(7) . ?
O4 C1' 1.477(6) . ?
O4 C6 1.334(6) . ?
O5 C2' 1.443(6) . ?
O5 C3' 1.443(7) . ?
C1 C2 1.472(8) . ?
C1 C6 1.355(7) . ?
C1 C7 1.495(8) . ?
C1' C2' 1.501(7) . ?
C1' C11' 1.525(8) . ?
C1' C12' 1.541(8) . ?
C2 C3 1.540(9) . ?
C2' H2' 0.9800 . ?
C2' C3' 1.463(8) . ?
C3 C4 1.520(8) . ?
C3 C14 1.544(8) . ?
C3 C19 1.576(8) . ?
C3' H3' 0.9800 . ?
C3' C4' 1.529(8) . ?
C4 C5 1.526(8) . ?
C4' C5' 1.517(10) . ?
C4' C13' 1.527(10) . ?
C4' C14' 1.547(10) . ?
C5 C6 1.503(8) . ?
C5 C12' 1.510(7) . ?
C5 C24 1.574(7) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C5' C6' 1.556(10) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' C7' 1.522(10) . ?
C7 C8 1.475(8) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C7' C8' 1.507(10) . ?
C8 C9 1.377(9) . ?
C8 C13 1.382(8) . ?
C8' C9' 1.344(9) . ?
C8' C15' 1.484(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.352(11) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.480(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(12) . ?
C10' H10A 0.9700 . ?
C10' H10B 0.9700 . ?
C10' C11' 1.535(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(12) . ?
C11' H11A 0.9700 . ?
C11' H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.380(9) . ?
C12' H12A 0.9700 . ?
C12' H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(10) . ?
C14' H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.312(10) . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
C16 C17 1.488(9) . ?
C16 C18 1.503(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.487(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.314(8) . ?
C21 C22 1.503(9) . ?
C21 C23 1.490(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.490(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.303(8) . ?
C26 C27 1.495(10) . ?
C26 C28 1.505(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C6 O4 C1' 110.7(4) . . ?
C3' O5 C2' 60.9(3) . . ?
C2 C1 C7 119.4(5) . . ?
C6 C1 C2 117.9(5) . . ?
C6 C1 C7 122.4(5) . . ?
O4 C1' C2' 108.8(4) . . ?
O4 C1' C11' 108.8(4) . . ?
O4 C1' C12' 104.7(4) . . ?
C2' C1' C11' 112.4(4) . . ?
C2' C1' C12' 108.6(5) . . ?
C11' C1' C12' 113.2(4) . . ?
O1 C2 C1 120.2(6) . . ?
O1 C2 C3 119.7(6) . . ?
C1 C2 C3 119.5(5) . . ?
O5 C2' C1' 114.0(4) . . ?
O5 C2' H2' 114.5 . . ?
O5 C2' C3' 59.5(3) . . ?
C1' C2' H2' 114.5 . . ?
C3' C2' C1' 127.0(5) . . ?
C3' C2' H2' 114.5 . . ?
C2 C3 C14 111.4(5) . . ?
C2 C3 C19 107.6(5) . . ?
C4 C3 C2 115.0(5) . . ?
C4 C3 C14 109.6(5) . . ?
C4 C3 C19 106.6(5) . . ?
C14 C3 C19 106.1(5) . . ?
O5 C3' C2' 59.5(3) . . ?
O5 C3' H3' 115.1 . . ?
O5 C3' C4' 115.9(5) . . ?
C2' C3' H3' 115.1 . . ?
C2' C3' C4' 124.3(5) . . ?
C4' C3' H3' 115.1 . . ?
O2 C4 C3 121.1(6) . . ?
O2 C4 C5 120.2(5) . . ?
C3 C4 C5 118.8(5) . . ?
C3' C4' C14' 110.7(5) . . ?
C5' C4' C3' 110.8(5) . . ?
C5' C4' C13' 112.2(6) . . ?
C5' C4' C14' 107.3(6) . . ?
C13' C4' C3' 107.2(6) . . ?
C13' C4' C14' 108.6(6) . . ?
C4 C5 C24 108.5(4) . . ?
C6 C5 C4 111.6(4) . . ?
C6 C5 C12' 102.7(4) . . ?
C6 C5 C24 105.5(4) . . ?
C12' C5 C4 116.0(5) . . ?
C12' C5 C24 112.0(4) . . ?
C4' C5' H5'A 108.0 . . ?
C4' C5' H5'B 108.0 . . ?
C4' C5' C6' 117.4(6) . . ?
H5'A C5' H5'B 107.2 . . ?
C6' C5' H5'A 108.0 . . ?
C6' C5' H5'B 108.0 . . ?
O4 C6 C1 124.3(5) . . ?
O4 C6 C5 111.3(4) . . ?
C1 C6 C5 124.1(5) . . ?
C5' C6' H6'A 109.1 . . ?
C5' C6' H6'B 109.1 . . ?
H6'A C6' H6'B 107.8 . . ?
C7' C6' C5' 112.5(6) . . ?
C7' C6' H6'A 109.1 . . ?
C7' C6' H6'B 109.1 . . ?
O3 C7 C1 118.0(5) . . ?
O3 C7 C8 121.3(6) . . ?
C8 C7 C1 120.6(6) . . ?
C6' C7' H7'A 109.2 . . ?
C6' C7' H7'B 109.2 . . ?
H7'A C7' H7'B 107.9 . . ?
C8' C7' C6' 111.8(6) . . ?
C8' C7' H7'A 109.2 . . ?
C8' C7' H7'B 109.2 . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 C13 119.1(6) . . ?
C13 C8 C7 121.9(6) . . ?
C9' C8' C7' 119.8(6) . . ?
C9' C8' C15' 124.2(7) . . ?
C15' C8' C7' 115.9(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8' C9' H9' 116.7 . . ?
C8' C9' C10' 126.6(6) . . ?
C10' C9' H9' 116.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C9' C10' H10A 108.1 . . ?
C9' C10' H10B 108.1 . . ?
C9' C10' C11' 116.7(5) . . ?
H10A C10' H10B 107.3 . . ?
C11' C10' H10A 108.1 . . ?
C11' C10' H10B 108.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
C1' C11' C10' 117.7(5) . . ?
C1' C11' H11A 107.9 . . ?
C1' C11' H11B 107.9 . . ?
C10' C11' H11A 107.9 . . ?
C10' C11' H11B 107.9 . . ?
H11A C11' H11B 107.2 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.6 . . ?
C1' C12' H12A 110.6 . . ?
C1' C12' H12B 110.6 . . ?
C5 C12' C1' 105.9(4) . . ?
C5 C12' H12A 110.6 . . ?
C5 C12' H12B 110.6 . . ?
H12A C12' H12B 108.7 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C4' C13' H13A 109.5 . . ?
C4' C13' H13B 109.5 . . ?
C4' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C3 C14 H14A 108.3 . . ?
C3 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C3 115.7(5) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C4' C14' H14C 109.5 . . ?
C4' C14' H14D 109.5 . . ?
C4' C14' H14E 109.5 . . ?
H14C C14' H14D 109.5 . . ?
H14C C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C14 C15 H15 115.7 . . ?
C16 C15 C14 128.6(7) . . ?
C16 C15 H15 115.7 . . ?
C8' C15' H15A 109.5 . . ?
C8' C15' H15B 109.5 . . ?
C8' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C15 C16 C17 124.0(7) . . ?
C15 C16 C18 121.0(6) . . ?
C17 C16 C18 114.9(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 108.0 . . ?
C3 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C3 117.0(5) . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C19 C20 H20 116.6 . . ?
C21 C20 C19 126.9(6) . . ?
C21 C20 H20 116.6 . . ?
C20 C21 C22 124.3(6) . . ?
C20 C21 C23 121.6(6) . . ?
C23 C21 C22 114.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 108.6 . . ?
C5 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C5 114.5(5) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25 116.1 . . ?
C26 C25 C24 127.7(6) . . ?
C26 C25 H25 116.1 . . ?
C25 C26 C27 123.9(6) . . ?
C25 C26 C28 121.7(6) . . ?
C27 C26 C28 114.4(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
O1 C2 C3 C4 165.2(6) . . . . ?
O1 C2 C3 C14 39.7(7) . . . . ?
O1 C2 C3 C19 -76.3(7) . . . . ?
O2 C4 C5 C6 -150.6(5) . . . . ?
O2 C4 C5 C12' -33.5(7) . . . . ?
O2 C4 C5 C24 93.6(6) . . . . ?
O3 C7 C8 C9 -13.0(9) . . . . ?
O3 C7 C8 C13 167.1(7) . . . . ?
O4 C1' C2' O5 51.8(6) . . . . ?
O4 C1' C2' C3' -17.2(7) . . . . ?
O4 C1' C11' C10' 39.2(6) . . . . ?
O4 C1' C12' C5 10.5(5) . . . . ?
O5 C2' C3' C4' 102.3(6) . . . . ?
O5 C3' C4' C5' 159.8(5) . . . . ?
O5 C3' C4' C13' -77.4(6) . . . . ?
O5 C3' C4' C14' 40.8(7) . . . . ?
C1 C2 C3 C4 -23.8(7) . . . . ?
C1 C2 C3 C14 -149.3(5) . . . . ?
C1 C2 C3 C19 94.8(6) . . . . ?
C1 C7 C8 C9 168.9(6) . . . . ?
C1 C7 C8 C13 -10.9(8) . . . . ?
C1' O4 C6 C1 169.4(5) . . . . ?
C1' O4 C6 C5 -16.7(5) . . . . ?
C1' C2' C3' O5 98.5(6) . . . . ?
C1' C2' C3' C4' -159.2(5) . . . . ?
C2 C1 C6 O4 -171.7(5) . . . . ?
C2 C1 C6 C5 15.1(8) . . . . ?
C2 C1 C7 O3 -67.3(8) . . . . ?
C2 C1 C7 C8 110.9(6) . . . . ?
C2 C3 C4 O2 178.5(5) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C2 C3 C14 C15 75.3(8) . . . . ?
C2 C3 C19 C20 -69.4(7) . . . . ?
C2' O5 C3' C4' -116.1(5) . . . . ?
C2' C1' C11' C10' -81.4(6) . . . . ?
C2' C1' C12' C5 126.6(5) . . . . ?
C2' C3' C4' C5' 90.3(7) . . . . ?
C2' C3' C4' C13' -146.9(6) . . . . ?
C2' C3' C4' C14' -28.6(8) . . . . ?
C3 C4 C5 C6 29.2(6) . . . . ?
C3 C4 C5 C12' 146.3(5) . . . . ?
C3 C4 C5 C24 -86.6(5) . . . . ?
C3 C14 C15 C16 -115.2(8) . . . . ?
C3 C19 C20 C21 148.0(6) . . . . ?
C3' O5 C2' C1' -120.2(5) . . . . ?
C3' C4' C5' C6' 66.2(7) . . . . ?
C4 C3 C14 C15 -53.1(8) . . . . ?
C4 C3 C19 C20 54.5(7) . . . . ?
C4 C5 C6 O4 147.5(4) . . . . ?
C4 C5 C6 C1 -38.6(7) . . . . ?
C4 C5 C12' C1' -140.9(5) . . . . ?
C4 C5 C24 C25 -70.8(6) . . . . ?
C4' C5' C6' C7' -122.8(7) . . . . ?
C5 C24 C25 C26 -138.5(6) . . . . ?
C5' C6' C7' C8' 74.7(8) . . . . ?
C6 O4 C1' C2' -112.4(4) . . . . ?
C6 O4 C1' C11' 124.8(4) . . . . ?
C6 O4 C1' C12' 3.5(5) . . . . ?
C6 C1 C2 O1 -171.1(6) . . . . ?
C6 C1 C2 C3 17.9(7) . . . . ?
C6 C1 C7 O3 105.9(7) . . . . ?
C6 C1 C7 C8 -76.0(7) . . . . ?
C6 C5 C12' C1' -19.0(6) . . . . ?
C6 C5 C24 C25 169.5(5) . . . . ?
C6' C7' C8' C9' -100.4(7) . . . . ?
C6' C7' C8' C15' 75.5(8) . . . . ?
C7 C1 C2 O1 2.3(8) . . . . ?
C7 C1 C2 C3 -168.6(5) . . . . ?
C7 C1 C6 O4 15.0(8) . . . . ?
C7 C1 C6 C5 -158.1(5) . . . . ?
C7 C8 C9 C10 179.2(7) . . . . ?
C7 C8 C13 C12 -178.3(6) . . . . ?
C7' C8' C9' C10' 178.1(6) . . . . ?
C8 C9 C10 C11 -0.2(13) . . . . ?
C8' C9' C10' C11' -118.9(7) . . . . ?
C9 C8 C13 C12 1.8(9) . . . . ?
C9 C10 C11 C12 0.5(15) . . . . ?
C9' C10' C11' C1' 70.1(7) . . . . ?
C10 C11 C12 C13 0.4(14) . . . . ?
C11 C12 C13 C8 -1.6(11) . . . . ?
C11' C1' C2' O5 172.4(4) . . . . ?
C11' C1' C2' C3' 103.4(6) . . . . ?
C11' C1' C12' C5 -107.8(5) . . . . ?
C12' C1' C2' O5 -61.6(5) . . . . ?
C12' C1' C2' C3' -130.5(6) . . . . ?
C12' C1' C11' C10' 155.1(5) . . . . ?
C12' C5 C6 O4 22.6(6) . . . . ?
C12' C5 C6 C1 -163.5(5) . . . . ?
C12' C5 C24 C25 58.5(6) . . . . ?
C13 C8 C9 C10 -0.9(10) . . . . ?
C13' C4' C5' C6' -53.6(8) . . . . ?
C14 C3 C4 O2 -55.1(7) . . . . ?
C14 C3 C4 C5 125.2(5) . . . . ?
C14 C3 C19 C20 171.2(6) . . . . ?
C14 C15 C16 C17 -179.0(7) . . . . ?
C14 C15 C16 C18 1.6(12) . . . . ?
C14' C4' C5' C6' -172.8(6) . . . . ?
C15' C8' C9' C10' 2.5(10) . . . . ?
C19 C3 C4 O2 59.4(7) . . . . ?
C19 C3 C4 C5 -120.4(5) . . . . ?
C19 C3 C14 C15 -167.8(6) . . . . ?
C19 C20 C21 C22 -3.3(10) . . . . ?
C19 C20 C21 C23 174.8(6) . . . . ?
C24 C5 C6 O4 -94.9(5) . . . . ?
C24 C5 C6 C1 79.1(6) . . . . ?
C24 C5 C12' C1' 93.8(5) . . . . ?
C24 C25 C26 C27 2.5(11) . . . . ?
C24 C25 C26 C28 -177.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj20521_0m
_database_code_depnum_ccdc_archive 'CCDC 2160218'
loop_
_audit_author_name
_audit_author_address
Huang
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H56 O5'
_chemical_formula_sum            'C43 H56 O5'
_chemical_formula_weight         652.87
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2293(5)
_cell_length_b                   23.5572(14)
_cell_length_c                   34.549(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7511.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.43
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1248 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.7210. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            47528
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.974
_diffrn_reflns_theta_min         3.449
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                11320
_reflns_number_total             14111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 4038 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(11)
_refine_ls_extinction_coef       0.00150(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         14111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.070
_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)+(0.0464P)²+2.9127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1309
_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 Ternary CH refined with riding coordinates:
 C2'(H2'), C3'(H3'), C2B(H2B), C3B(H3B)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C19(H19A,H19B), C24(H24A,H24B), C5'(H5'A,H5'B), C6'(H6'A,
 H6'B), C7'(H7'A,H7'B), C10'(H10A,H10B), C11'(H11A,H11B), C12'(H12A,H12B),
 C14A(H14F,H14G), C19A(H19C,H19D), C24A(H24C,H24D), C5B(H5BA,H5BB), C6B(H6BA,
 H6BB), C7B(H7BA,H7BB), C10B(H10D,H10E), C11B(H11D,H11E), C12B(H12D,H12E)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C20(H20), C25(H25),
 C9'(H9'), C9A(H9A), C10A(H10C), C11A(H11C), C12A(H12C), C13A(H13D), C15A(H15D),
  C20A(H20A), C25A(H25A), C9B(H9B)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C13'(H13A,H13B,H13C),
 C14'(H14C,H14D,H14E), C15'(H15A,H15B,H15C), C17A(H17D,H17E,H17F), C18A(H18D,
 H18E,H18F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C27A(H27D,H27E,H27F),
 C28A(H28D,H28E,H28F), C13B(H13E,H13F,H13G), C14B(H14H,H14I,H14J), C15B(H15E,
 H15F,H15G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7532(3) 0.39541(11) 0.79020(8) 0.0489(7) Uani 1 1 d . . . . .
O2 O 1.1406(3) 0.49155(14) 0.72960(9) 0.0609(8) Uani 1 1 d . . . . .
O3 O 1.0308(3) 0.61634(13) 0.72760(8) 0.0590(8) Uani 1 1 d . . . . .
O4 O 0.6613(3) 0.55497(10) 0.72644(7) 0.0364(6) Uani 1 1 d . . . . .
O5 O 0.5312(3) 0.50981(11) 0.66241(7) 0.0411(6) Uani 1 1 d . . . . .
C1 C 0.9062(4) 0.52828(16) 0.72273(10) 0.0362(8) Uani 1 1 d . . . . .
C2 C 0.7649(4) 0.51563(15) 0.72777(10) 0.0342(8) Uani 1 1 d . . . . .
C3 C 0.7079(4) 0.45733(16) 0.73657(10) 0.0362(8) Uani 1 1 d . . . . .
C4 C 0.8027(4) 0.42959(16) 0.76739(10) 0.0389(9) Uani 1 1 d . . . . .
C5 C 0.9633(4) 0.44530(16) 0.76831(10) 0.0405(9) Uani 1 1 d . . . . .
C6 C 1.0120(4) 0.48794(18) 0.73761(11) 0.0421(9) Uani 1 1 d . . . . .
C7 C 0.9521(4) 0.58564(17) 0.70822(11) 0.0403(9) Uani 1 1 d . . . . .
C8 C 0.9043(4) 0.60370(16) 0.66905(10) 0.0356(8) Uani 1 1 d . . . . .
C9 C 0.8643(4) 0.56472(17) 0.64082(10) 0.0409(9) Uani 1 1 d . . . . .
H9 H 0.859297 0.525508 0.647100 0.049 Uiso 1 1 calc R . . . .
C10 C 0.8316(4) 0.58258(19) 0.60344(11) 0.0473(10) Uani 1 1 d . . . . .
H10 H 0.807290 0.555601 0.584062 0.057 Uiso 1 1 calc R . . . .
C11 C 0.8347(5) 0.6395(2) 0.59472(12) 0.0510(11) Uani 1 1 d . . . . .
H11 H 0.811857 0.651833 0.569253 0.061 Uiso 1 1 calc R . . . .
C12 C 0.8707(5) 0.67905(19) 0.62267(13) 0.0516(11) Uani 1 1 d . . . . .
H12 H 0.870167 0.718360 0.616538 0.062 Uiso 1 1 calc R . . . .
C13 C 0.9076(4) 0.66127(17) 0.65983(12) 0.0444(9) Uani 1 1 d . . . . .
H13 H 0.935096 0.688336 0.678845 0.053 Uiso 1 1 calc R . . . .
C14 C 0.7212(4) 0.41765(15) 0.69992(10) 0.0390(9) Uani 1 1 d . . . . .
H14A H 0.676530 0.436900 0.677428 0.047 Uiso 1 1 calc R . . . .
H14B H 0.825076 0.411698 0.693981 0.047 Uiso 1 1 calc R . . . .
C15 C 0.6500(4) 0.36112(17) 0.70551(11) 0.0428(9) Uani 1 1 d . . . . .
H15 H 0.693151 0.336972 0.724283 0.051 Uiso 1 1 calc R . . . .
C16 C 0.5340(5) 0.34042(17) 0.68751(12) 0.0466(10) Uani 1 1 d . . . . .
C17 C 0.4485(5) 0.3715(2) 0.65711(14) 0.0608(12) Uani 1 1 d . . . . .
H17A H 0.349250 0.377424 0.666311 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.446641 0.348977 0.633258 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.494027 0.408304 0.651940 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.4760(6) 0.2823(2) 0.69654(15) 0.0675(14) Uani 1 1 d . . . . .
H18A H 0.539130 0.263824 0.715545 0.101 Uiso 1 1 calc GR . . . .
H18B H 0.473201 0.259615 0.672800 0.101 Uiso 1 1 calc GR . . . .
H18C H 0.377988 0.285707 0.707182 0.101 Uiso 1 1 calc GR . . . .
C19 C 1.0590(5) 0.39155(17) 0.76769(11) 0.0454(9) Uani 1 1 d . . . . .
H19A H 1.160020 0.402706 0.773600 0.054 Uiso 1 1 calc R . . . .
H19B H 1.026147 0.365755 0.788539 0.054 Uiso 1 1 calc R . . . .
C20 C 1.0580(4) 0.35948(18) 0.73015(11) 0.0441(9) Uani 1 1 d . . . . .
H20 H 1.089246 0.379993 0.707999 0.053 Uiso 1 1 calc R . . . .
C21 C 1.0190(5) 0.30635(19) 0.72411(12) 0.0503(10) Uani 1 1 d . . . . .
C22 C 1.0291(6) 0.2794(2) 0.68465(14) 0.0689(14) Uani 1 1 d . . . . .
H22A H 1.069459 0.306811 0.666229 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.932261 0.267866 0.676087 0.103 Uiso 1 1 calc GR . . . .
H22C H 1.092217 0.245996 0.685956 0.103 Uiso 1 1 calc GR . . . .
C23 C 0.9603(8) 0.2670(2) 0.75479(15) 0.0815(17) Uani 1 1 d . . . . .
H23A H 0.946983 0.288107 0.778981 0.122 Uiso 1 1 calc GR . . . .
H23B H 1.028799 0.235854 0.759018 0.122 Uiso 1 1 calc GR . . . .
H23C H 0.866980 0.251582 0.746291 0.122 Uiso 1 1 calc GR . . . .
C24 C 0.9896(5) 0.47531(18) 0.80845(11) 0.0497(10) Uani 1 1 d . . . . .
H24A H 0.984282 0.446208 0.829075 0.060 Uiso 1 1 calc R . . . .
H24B H 1.089130 0.490970 0.808620 0.060 Uiso 1 1 calc R . . . .
C25 C 0.8863(5) 0.52211(19) 0.81829(11) 0.0495(10) Uani 1 1 d . . . . .
H25 H 0.787107 0.511677 0.820019 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9160(5) 0.57632(19) 0.82490(12) 0.0512(11) Uani 1 1 d . . . . .
C27 C 0.7981(7) 0.6173(3) 0.83524(19) 0.0899(19) Uani 1 1 d . . . . .
H27A H 0.790567 0.646439 0.815070 0.135 Uiso 1 1 calc GR . . . .
H27B H 0.820903 0.635424 0.860053 0.135 Uiso 1 1 calc GR . . . .
H27C H 0.705871 0.596995 0.837365 0.135 Uiso 1 1 calc GR . . . .
C28 C 1.0635(6) 0.6023(2) 0.82312(14) 0.0665(14) Uani 1 1 d . . . . .
H28A H 1.136356 0.572288 0.820564 0.100 Uiso 1 1 calc GR . . . .
H28B H 1.081529 0.623911 0.846872 0.100 Uiso 1 1 calc GR . . . .
H28C H 1.069276 0.627779 0.800743 0.100 Uiso 1 1 calc GR . . . .
C1' C 0.5177(4) 0.53013(17) 0.73308(10) 0.0373(8) Uani 1 1 d . . . . .
C2' C 0.4412(4) 0.52854(16) 0.69438(10) 0.0374(8) Uani 1 1 d . . . . .
H2' H 0.341113 0.512292 0.694885 0.045 Uiso 1 1 calc R . . . .
C3' C 0.4718(4) 0.56705(16) 0.66167(10) 0.0357(8) Uani 1 1 d . . . . .
H3' H 0.542319 0.598302 0.667078 0.043 Uiso 1 1 calc R . . . .
C4' C 0.3650(4) 0.57812(18) 0.62903(11) 0.0434(9) Uani 1 1 d . . . . .
C5' C 0.2809(4) 0.63348(18) 0.63723(12) 0.0477(10) Uani 1 1 d . . . . .
H5'A H 0.203069 0.636817 0.617636 0.057 Uiso 1 1 calc R . . . .
H5'B H 0.233314 0.629503 0.662765 0.057 Uiso 1 1 calc R . . . .
C6' C 0.3659(5) 0.68913(18) 0.63735(11) 0.0474(10) Uani 1 1 d . . . . .
H6'A H 0.333214 0.712838 0.615360 0.057 Uiso 1 1 calc R . . . .
H6'B H 0.469959 0.680696 0.633500 0.057 Uiso 1 1 calc R . . . .
C7' C 0.3474(5) 0.72293(18) 0.67513(12) 0.0506(10) Uani 1 1 d . . . . .
H7'A H 0.376464 0.762870 0.670726 0.061 Uiso 1 1 calc R . . . .
H7'B H 0.244117 0.722637 0.682849 0.061 Uiso 1 1 calc R . . . .
C8' C 0.4379(5) 0.69811(17) 0.70733(12) 0.0455(10) Uani 1 1 d . . . . .
C9' C 0.3823(4) 0.66060(16) 0.73203(11) 0.0429(9) Uani 1 1 d . . . . .
H9' H 0.282019 0.652476 0.729171 0.051 Uiso 1 1 calc R . . . .
C10' C 0.4593(5) 0.62987(16) 0.76366(11) 0.0454(9) Uani 1 1 d . . . . .
H10A H 0.425566 0.645114 0.788794 0.054 Uiso 1 1 calc R . . . .
H10B H 0.564202 0.638180 0.761560 0.054 Uiso 1 1 calc R . . . .
C11' C 0.4389(4) 0.56515(16) 0.76390(11) 0.0439(9) Uani 1 1 d . . . . .
H11A H 0.469737 0.550955 0.789587 0.053 Uiso 1 1 calc R . . . .
H11B H 0.333946 0.557304 0.761462 0.053 Uiso 1 1 calc R . . . .
C12' C 0.5501(4) 0.46897(16) 0.74784(11) 0.0400(9) Uani 1 1 d . . . . .
H12A H 0.537543 0.466666 0.776258 0.048 Uiso 1 1 calc R . . . .
H12B H 0.484415 0.441156 0.735427 0.048 Uiso 1 1 calc R . . . .
C13' C 0.4525(5) 0.5822(2) 0.59137(11) 0.0529(11) Uani 1 1 d . . . . .
H13A H 0.520326 0.614085 0.593069 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.386362 0.588179 0.569555 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.506651 0.546869 0.587433 0.079 Uiso 1 1 calc GR . . . .
C14' C 0.2560(5) 0.5296(2) 0.62518(14) 0.0575(12) Uani 1 1 d . . . . .
H14C H 0.307916 0.493866 0.621006 0.086 Uiso 1 1 calc GR . . . .
H14D H 0.191804 0.536980 0.603137 0.086 Uiso 1 1 calc GR . . . .
H14E H 0.198238 0.526929 0.648916 0.086 Uiso 1 1 calc GR . . . .
C15' C 0.5934(5) 0.7162(2) 0.70664(14) 0.0613(12) Uani 1 1 d . . . . .
H15A H 0.600525 0.756088 0.714456 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.632051 0.711716 0.680407 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.649263 0.692621 0.724622 0.092 Uiso 1 1 calc GR . . . .
O1B O 0.3942(3) 0.36414(12) 0.52111(8) 0.0526(7) Uani 1 1 d . . . . .
O2B O 0.8091(3) 0.45648(12) 0.47237(8) 0.0483(7) Uani 1 1 d . . . . .
O3B O 0.7398(3) 0.57260(12) 0.50930(8) 0.0492(7) Uani 1 1 d . . . . .
O4B O 0.3450(3) 0.53899(10) 0.47759(7) 0.0367(6) Uani 1 1 d . . . . .
O5B O 0.2213(3) 0.51531(11) 0.40590(7) 0.0410(6) Uani 1 1 d . . . . .
C1A C 0.5886(4) 0.50718(16) 0.47812(10) 0.0356(8) Uani 1 1 d . . . . .
C2A C 0.4452(4) 0.49753(15) 0.47595(10) 0.0348(8) Uani 1 1 d . . . . .
C3A C 0.3781(4) 0.43929(15) 0.47462(10) 0.0347(8) Uani 1 1 d . . . . .
C4A C 0.4584(4) 0.40083(16) 0.50293(11) 0.0385(8) Uani 1 1 d . . . . .
C5A C 0.6217(4) 0.40858(16) 0.50782(10) 0.0378(9) Uani 1 1 d . . . . .
C6A C 0.6830(4) 0.45667(17) 0.48320(11) 0.0396(9) Uani 1 1 d . . . . .
C7A C 0.6559(4) 0.56449(16) 0.48224(11) 0.0379(8) Uani 1 1 d . . . . .
C8A C 0.6266(4) 0.61062(16) 0.45401(10) 0.0361(8) Uani 1 1 d . . . . .
C9A C 0.5776(4) 0.59873(18) 0.41662(11) 0.0442(9) Uani 1 1 d . . . . .
H9A H 0.551942 0.561089 0.409512 0.053 Uiso 1 1 calc R . . . .
C10A C 0.5669(5) 0.64269(18) 0.38995(12) 0.0503(10) Uani 1 1 d . . . . .
H10C H 0.534543 0.634723 0.364415 0.060 Uiso 1 1 calc R . . . .
C11A C 0.6020(4) 0.69725(18) 0.39980(12) 0.0482(10) Uani 1 1 d . . . . .
H11C H 0.596071 0.726596 0.381004 0.058 Uiso 1 1 calc R . . . .
C12A C 0.6463(4) 0.70973(17) 0.43721(12) 0.0448(10) Uani 1 1 d . . . . .
H12C H 0.666644 0.747815 0.444438 0.054 Uiso 1 1 calc R . . . .
C13A C 0.6606(4) 0.66651(16) 0.46384(11) 0.0400(9) Uani 1 1 d . . . . .
H13D H 0.693973 0.674880 0.489215 0.048 Uiso 1 1 calc R . . . .
C14A C 0.3956(4) 0.41114(16) 0.43356(11) 0.0387(9) Uani 1 1 d . . . . .
H14F H 0.356045 0.437130 0.413670 0.046 Uiso 1 1 calc R . . . .
H14G H 0.499882 0.405615 0.428071 0.046 Uiso 1 1 calc R . . . .
C15A C 0.3193(4) 0.35492(16) 0.43074(11) 0.0412(9) Uani 1 1 d . . . . .
H15D H 0.363401 0.324166 0.444056 0.049 Uiso 1 1 calc R . . . .
C16A C 0.1971(4) 0.34302(17) 0.41181(11) 0.0436(9) Uani 1 1 d . . . . .
C17A C 0.1102(5) 0.38440(19) 0.38827(14) 0.0576(12) Uani 1 1 d . . . . .
H17D H 0.014967 0.389776 0.400278 0.086 Uiso 1 1 calc GR . . . .
H17E H 0.097719 0.369572 0.361975 0.086 Uiso 1 1 calc GR . . . .
H17F H 0.161139 0.420865 0.387182 0.086 Uiso 1 1 calc GR . . . .
C18A C 0.1351(6) 0.28433(18) 0.41289(14) 0.0608(12) Uani 1 1 d . . . . .
H18D H 0.137248 0.267932 0.386831 0.091 Uiso 1 1 calc GR . . . .
H18E H 0.034759 0.285944 0.422118 0.091 Uiso 1 1 calc GR . . . .
H18F H 0.192673 0.260677 0.430441 0.091 Uiso 1 1 calc GR . . . .
C19A C 0.7038(5) 0.35204(16) 0.50293(11) 0.0442(9) Uani 1 1 d . . . . .
H19C H 0.804988 0.357885 0.511552 0.053 Uiso 1 1 calc R . . . .
H19D H 0.659561 0.323810 0.520568 0.053 Uiso 1 1 calc R . . . .
C20A C 0.7074(4) 0.32692(17) 0.46291(11) 0.0425(9) Uani 1 1 d . . . . .
H20A H 0.748577 0.349692 0.443066 0.051 Uiso 1 1 calc R . . . .
C21A C 0.6587(5) 0.27621(18) 0.45258(12) 0.0470(10) Uani 1 1 d . . . . .
C22A C 0.6817(6) 0.2542(2) 0.41195(13) 0.0675(14) Uani 1 1 d . . . . .
H22D H 0.587781 0.250127 0.399021 0.101 Uiso 1 1 calc GR . . . .
H22E H 0.730224 0.217278 0.413021 0.101 Uiso 1 1 calc GR . . . .
H22F H 0.742002 0.281095 0.397456 0.101 Uiso 1 1 calc GR . . . .
C23A C 0.5783(6) 0.23585(19) 0.47839(14) 0.0612(12) Uani 1 1 d . . . . .
H23D H 0.642076 0.204252 0.485488 0.092 Uiso 1 1 calc GR . . . .
H23E H 0.493268 0.221149 0.464688 0.092 Uiso 1 1 calc GR . . . .
H23F H 0.547133 0.255787 0.501846 0.092 Uiso 1 1 calc GR . . . .
C24A C 0.6398(5) 0.42895(18) 0.55107(11) 0.0442(9) Uani 1 1 d . . . . .
H24C H 0.587763 0.465374 0.554366 0.053 Uiso 1 1 calc R . . . .
H24D H 0.593551 0.400744 0.568345 0.053 Uiso 1 1 calc R . . . .
C25A C 0.7941(5) 0.43682(17) 0.56343(11) 0.0470(10) Uani 1 1 d . . . . .
H25A H 0.844138 0.468489 0.552894 0.056 Uiso 1 1 calc R . . . .
C26A C 0.8683(5) 0.40373(17) 0.58781(11) 0.0436(9) Uani 1 1 d . . . . .
C27A C 1.0236(5) 0.4171(2) 0.59772(14) 0.0620(13) Uani 1 1 d . . . . .
H27D H 1.032551 0.422895 0.625710 0.093 Uiso 1 1 calc GR . . . .
H27E H 1.053614 0.451673 0.584130 0.093 Uiso 1 1 calc GR . . . .
H27F H 1.085712 0.385428 0.589776 0.093 Uiso 1 1 calc GR . . . .
C28A C 0.8107(5) 0.35120(17) 0.60653(12) 0.0478(10) Uani 1 1 d . . . . .
H28D H 0.708690 0.346186 0.599422 0.072 Uiso 1 1 calc GR . . . .
H28E H 0.818914 0.354673 0.634708 0.072 Uiso 1 1 calc GR . . . .
H28F H 0.866664 0.318288 0.597730 0.072 Uiso 1 1 calc GR . . . .
C1B C 0.1971(4) 0.51558(16) 0.47822(10) 0.0352(8) Uani 1 1 d . . . . .
C2B C 0.1289(4) 0.52580(16) 0.43915(9) 0.0356(8) Uani 1 1 d . . . . .
H2B H 0.028183 0.510634 0.436493 0.043 Uiso 1 1 calc R . . . .
C3B C 0.1645(4) 0.57213(15) 0.41198(10) 0.0355(8) Uani 1 1 d . . . . .
H3B H 0.236206 0.600526 0.421781 0.043 Uiso 1 1 calc R . . . .
C4B C 0.0617(4) 0.59384(16) 0.38091(10) 0.0372(8) Uani 1 1 d . . . . .
C5B C -0.0091(4) 0.64897(16) 0.39466(11) 0.0405(9) Uani 1 1 d . . . . .
H5BA H -0.062280 0.640689 0.418898 0.049 Uiso 1 1 calc R . . . .
H5BB H -0.081793 0.660359 0.375075 0.049 Uiso 1 1 calc R . . . .
C6B C 0.0904(4) 0.70024(16) 0.40220(11) 0.0435(9) Uani 1 1 d . . . . .
H6BA H 0.192636 0.688209 0.399421 0.052 Uiso 1 1 calc R . . . .
H6BB H 0.071025 0.729784 0.382490 0.052 Uiso 1 1 calc R . . . .
C7B C 0.0681(5) 0.72575(17) 0.44273(12) 0.0462(10) Uani 1 1 d . . . . .
H7BA H 0.108794 0.764623 0.443516 0.055 Uiso 1 1 calc R . . . .
H7BB H -0.036768 0.728192 0.448475 0.055 Uiso 1 1 calc R . . . .
C8B C 0.1422(4) 0.68915(17) 0.47294(11) 0.0396(9) Uani 1 1 d . . . . .
C9B C 0.0716(4) 0.64810(17) 0.49137(10) 0.0401(9) Uani 1 1 d . . . . .
H9B H -0.029114 0.644746 0.486235 0.048 Uiso 1 1 calc R . . . .
C10B C 0.1356(4) 0.60644(17) 0.51954(10) 0.0428(9) Uani 1 1 d . . . . .
H10D H 0.094758 0.614616 0.545452 0.051 Uiso 1 1 calc R . . . .
H10E H 0.241172 0.613503 0.520980 0.051 Uiso 1 1 calc R . . . .
C11B C 0.1126(4) 0.54328(17) 0.51107(10) 0.0408(9) Uani 1 1 d . . . . .
H11D H 0.135030 0.522083 0.535079 0.049 Uiso 1 1 calc R . . . .
H11E H 0.008214 0.537633 0.505715 0.049 Uiso 1 1 calc R . . . .
C12B C 0.2192(4) 0.45099(16) 0.48504(11) 0.0379(8) Uani 1 1 d . . . . .
H12D H 0.200018 0.441065 0.512407 0.045 Uiso 1 1 calc R . . . .
H12E H 0.153523 0.428599 0.468315 0.045 Uiso 1 1 calc R . . . .
C13B C -0.0570(5) 0.55056(18) 0.37210(12) 0.0476(10) Uani 1 1 d . . . . .
H13E H -0.012654 0.513966 0.365629 0.071 Uiso 1 1 calc GR . . . .
H13F H -0.115110 0.563856 0.350161 0.071 Uiso 1 1 calc GR . . . .
H13G H -0.119348 0.546074 0.394852 0.071 Uiso 1 1 calc GR . . . .
C14B C 0.1511(5) 0.60365(19) 0.34401(11) 0.0502(10) Uani 1 1 d . . . . .
H14H H 0.230847 0.629836 0.349636 0.075 Uiso 1 1 calc GR . . . .
H14I H 0.088920 0.619983 0.323887 0.075 Uiso 1 1 calc GR . . . .
H14J H 0.190511 0.567375 0.334949 0.075 Uiso 1 1 calc GR . . . .
C15B C 0.3021(4) 0.69969(19) 0.47692(13) 0.0517(11) Uani 1 1 d . . . . .
H15E H 0.344363 0.671118 0.494172 0.078 Uiso 1 1 calc GR . . . .
H15F H 0.318048 0.737607 0.487780 0.078 Uiso 1 1 calc GR . . . .
H15G H 0.348079 0.697207 0.451415 0.078 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
O1 C4 1.216(4) . ?
O2 C6 1.222(5) . ?
O3 C7 1.224(5) . ?
O4 C2 1.333(4) . ?
O4 C1' 1.466(4) . ?
O5 C2' 1.451(4) . ?
O5 C3' 1.455(4) . ?
C1 C2 1.349(5) . ?
C1 C6 1.456(5) . ?
C1 C7 1.502(5) . ?
C2 C3 1.502(5) . ?
C3 C4 1.525(5) . ?
C3 C14 1.579(5) . ?
C3 C12' 1.533(5) . ?
C4 C5 1.528(6) . ?
C5 C6 1.528(5) . ?
C5 C19 1.544(5) . ?
C5 C24 1.575(5) . ?
C7 C8 1.486(5) . ?
C8 C9 1.389(5) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.497(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.331(6) . ?
C16 C17 1.504(6) . ?
C16 C18 1.502(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.319(6) . ?
C21 C22 1.507(6) . ?
C21 C23 1.508(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.496(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.326(6) . ?
C26 C27 1.498(7) . ?
C26 C28 1.494(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1' C2' 1.513(5) . ?
C1' C11' 1.531(5) . ?
C1' C12' 1.557(5) . ?
C2' H2' 1.0000 . ?
C2' C3' 1.476(5) . ?
C3' H3' 1.0000 . ?
C3' C4' 1.521(5) . ?
C4' C5' 1.544(6) . ?
C4' C13' 1.535(5) . ?
C4' C14' 1.528(6) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.528(6) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.538(6) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.509(6) . ?
C8' C9' 1.331(5) . ?
C8' C15' 1.497(6) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.491(5) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.536(5) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C12' H12A 0.9900 . ?
C12' H12B 0.9900 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C14' H14C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
O1B C4A 1.222(5) . ?
O2B C6A 1.222(4) . ?
O3B C7A 1.229(4) . ?
O4B C2A 1.346(4) . ?
O4B C1B 1.473(4) . ?
O5B C2B 1.452(4) . ?
O5B C3B 1.453(4) . ?
C1A C2A 1.345(5) . ?
C1A C6A 1.485(5) . ?
C1A C7A 1.493(5) . ?
C2A C3A 1.506(5) . ?
C3A C4A 1.525(5) . ?
C3A C14A 1.574(5) . ?
C3A C12B 1.535(5) . ?
C4A C5A 1.528(5) . ?
C5A C6A 1.525(5) . ?
C5A C19A 1.541(5) . ?
C5A C24A 1.578(5) . ?
C7A C8A 1.485(5) . ?
C8A C9A 1.397(5) . ?
C8A C13A 1.395(5) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.390(6) . ?
C10A H10C 0.9500 . ?
C10A C11A 1.369(6) . ?
C11A H11C 0.9500 . ?
C11A C12A 1.387(6) . ?
C12A H12C 0.9500 . ?
C12A C13A 1.379(5) . ?
C13A H13D 0.9500 . ?
C14A H14F 0.9900 . ?
C14A H14G 0.9900 . ?
C14A C15A 1.503(5) . ?
C15A H15D 0.9500 . ?
C15A C16A 1.333(5) . ?
C16A C17A 1.502(6) . ?
C16A C18A 1.497(6) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.504(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.325(5) . ?
C21A C22A 1.511(6) . ?
C21A C23A 1.500(6) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.498(6) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.337(5) . ?
C26A C27A 1.507(6) . ?
C26A C28A 1.494(6) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C1B C2B 1.509(5) . ?
C1B C11B 1.524(5) . ?
C1B C12B 1.553(5) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.477(5) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.521(5) . ?
C4B C5B 1.529(5) . ?
C4B C13B 1.527(5) . ?
C4B C14B 1.536(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.539(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.538(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.517(5) . ?
C8B C9B 1.329(5) . ?
C8B C15B 1.502(5) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.503(5) . ?
C10B H10D 0.9900 . ?
C10B H10E 0.9900 . ?
C10B C11B 1.531(5) . ?
C11B H11D 0.9900 . ?
C11B H11E 0.9900 . ?
C12B H12D 0.9900 . ?
C12B H12E 0.9900 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B H13G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C14B H14J 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B H15G 0.9800 . ?

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
C2 O4 C1' 111.4(3) . . ?
C2' O5 C3' 61.1(2) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 C7 121.0(3) . . ?
C6 C1 C7 121.0(3) . . ?
O4 C2 C1 122.4(3) . . ?
O4 C2 C3 113.0(3) . . ?
C1 C2 C3 124.5(3) . . ?
C2 C3 C4 109.4(3) . . ?
C2 C3 C14 110.6(3) . . ?
C2 C3 C12' 102.8(3) . . ?
C4 C3 C14 105.2(3) . . ?
C4 C3 C12' 116.4(3) . . ?
C12' C3 C14 112.6(3) . . ?
O1 C4 C3 121.4(4) . . ?
O1 C4 C5 120.7(3) . . ?
C3 C4 C5 117.9(3) . . ?
C4 C5 C6 115.5(3) . . ?
C4 C5 C19 110.8(3) . . ?
C4 C5 C24 106.0(3) . . ?
C6 C5 C19 111.2(3) . . ?
C6 C5 C24 105.7(3) . . ?
C19 C5 C24 107.0(3) . . ?
O2 C6 C1 121.7(4) . . ?
O2 C6 C5 119.3(4) . . ?
C1 C6 C5 118.5(3) . . ?
O3 C7 C1 121.1(3) . . ?
O3 C7 C8 120.4(4) . . ?
C8 C7 C1 118.5(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 C13 119.2(3) . . ?
C13 C8 C7 118.7(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C3 C14 H14A 109.0 . . ?
C3 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C3 112.9(3) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15 115.9 . . ?
C16 C15 C14 128.2(4) . . ?
C16 C15 H15 115.9 . . ?
C15 C16 C17 124.8(4) . . ?
C15 C16 C18 121.5(4) . . ?
C18 C16 C17 113.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 108.5 . . ?
C5 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C5 114.9(3) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20 116.0 . . ?
C21 C20 C19 128.0(4) . . ?
C21 C20 H20 116.0 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 C23 124.7(4) . . ?
C22 C21 C23 113.5(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 108.4 . . ?
C5 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C5 115.6(3) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25 116.0 . . ?
C26 C25 C24 128.1(4) . . ?
C26 C25 H25 116.0 . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 C28 125.2(4) . . ?
C28 C26 C27 114.0(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C1' C2' 107.1(3) . . ?
O4 C1' C11' 108.8(3) . . ?
O4 C1' C12' 104.3(3) . . ?
C2' C1' C11' 114.0(3) . . ?
C2' C1' C12' 110.9(3) . . ?
C11' C1' C12' 111.2(3) . . ?
O5 C2' C1' 114.4(3) . . ?
O5 C2' H2' 115.2 . . ?
O5 C2' C3' 59.6(2) . . ?
C1' C2' H2' 115.2 . . ?
C3' C2' C1' 124.9(3) . . ?
C3' C2' H2' 115.2 . . ?
O5 C3' C2' 59.3(2) . . ?
O5 C3' H3' 115.7 . . ?
O5 C3' C4' 114.6(3) . . ?
C2' C3' H3' 115.7 . . ?
C2' C3' C4' 123.3(3) . . ?
C4' C3' H3' 115.7 . . ?
C3' C4' C5' 109.6(3) . . ?
C3' C4' C13' 107.3(3) . . ?
C3' C4' C14' 111.3(3) . . ?
C13' C4' C5' 111.6(3) . . ?
C14' C4' C5' 108.5(3) . . ?
C14' C4' C13' 108.6(3) . . ?
C4' C5' H5'A 107.8 . . ?
C4' C5' H5'B 107.8 . . ?
H5'A C5' H5'B 107.2 . . ?
C6' C5' C4' 117.9(3) . . ?
C6' C5' H5'A 107.8 . . ?
C6' C5' H5'B 107.8 . . ?
C5' C6' H6'A 109.0 . . ?
C5' C6' H6'B 109.0 . . ?
C5' C6' C7' 112.9(3) . . ?
H6'A C6' H6'B 107.8 . . ?
C7' C6' H6'A 109.0 . . ?
C7' C6' H6'B 109.0 . . ?
C6' C7' H7'A 109.4 . . ?
C6' C7' H7'B 109.4 . . ?
H7'A C7' H7'B 108.0 . . ?
C8' C7' C6' 111.3(3) . . ?
C8' C7' H7'A 109.4 . . ?
C8' C7' H7'B 109.4 . . ?
C9' C8' C7' 121.1(4) . . ?
C9' C8' C15' 124.7(4) . . ?
C15' C8' C7' 114.1(4) . . ?
C8' C9' H9' 116.3 . . ?
C8' C9' C10' 127.4(4) . . ?
C10' C9' H9' 116.3 . . ?
C9' C10' H10A 108.5 . . ?
C9' C10' H10B 108.5 . . ?
C9' C10' C11' 115.3(3) . . ?
H10A C10' H10B 107.5 . . ?
C11' C10' H10A 108.5 . . ?
C11' C10' H10B 108.5 . . ?
C1' C11' C10' 118.2(3) . . ?
C1' C11' H11A 107.8 . . ?
C1' C11' H11B 107.8 . . ?
C10' C11' H11A 107.8 . . ?
C10' C11' H11B 107.8 . . ?
H11A C11' H11B 107.1 . . ?
C3 C12' C1' 105.3(3) . . ?
C3 C12' H12A 110.7 . . ?
C3 C12' H12B 110.7 . . ?
C1' C12' H12A 110.7 . . ?
C1' C12' H12B 110.7 . . ?
H12A C12' H12B 108.8 . . ?
C4' C13' H13A 109.5 . . ?
C4' C13' H13B 109.5 . . ?
C4' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C4' C14' H14C 109.5 . . ?
C4' C14' H14D 109.5 . . ?
C4' C14' H14E 109.5 . . ?
H14C C14' H14D 109.5 . . ?
H14C C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C8' C15' H15A 109.5 . . ?
C8' C15' H15B 109.5 . . ?
C8' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C2A O4B C1B 111.4(3) . . ?
C2B O5B C3B 61.1(2) . . ?
C2A C1A C6A 116.6(3) . . ?
C2A C1A C7A 124.6(3) . . ?
C6A C1A C7A 118.0(3) . . ?
O4B C2A C3A 112.4(3) . . ?
C1A C2A O4B 123.4(3) . . ?
C1A C2A C3A 124.1(3) . . ?
C2A C3A C4A 108.8(3) . . ?
C2A C3A C14A 111.7(3) . . ?
C2A C3A C12B 102.8(3) . . ?
C4A C3A C14A 106.1(3) . . ?
C4A C3A C12B 114.9(3) . . ?
C12B C3A C14A 112.6(3) . . ?
O1B C4A C3A 121.0(3) . . ?
O1B C4A C5A 120.4(3) . . ?
C3A C4A C5A 118.6(3) . . ?
C4A C5A C19A 111.7(3) . . ?
C4A C5A C24A 104.2(3) . . ?
C6A C5A C4A 113.1(3) . . ?
C6A C5A C19A 113.5(3) . . ?
C6A C5A C24A 105.2(3) . . ?
C19A C5A C24A 108.3(3) . . ?
O2B C6A C1A 121.7(4) . . ?
O2B C6A C5A 121.4(3) . . ?
C1A C6A C5A 116.3(3) . . ?
O3B C7A C1A 118.4(3) . . ?
O3B C7A C8A 120.0(3) . . ?
C8A C7A C1A 121.6(3) . . ?
C9A C8A C7A 121.3(3) . . ?
C13A C8A C7A 119.3(3) . . ?
C13A C8A C9A 119.1(4) . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A C8A 119.1(4) . . ?
C10A C9A H9A 120.4 . . ?
C9A C10A H10C 119.4 . . ?
C11A C10A C9A 121.2(4) . . ?
C11A C10A H10C 119.4 . . ?
C10A C11A H11C 120.0 . . ?
C10A C11A C12A 120.0(4) . . ?
C12A C11A H11C 120.0 . . ?
C11A C12A H12C 120.2 . . ?
C13A C12A C11A 119.6(4) . . ?
C13A C12A H12C 120.2 . . ?
C8A C13A H13D 119.6 . . ?
C12A C13A C8A 120.9(4) . . ?
C12A C13A H13D 119.6 . . ?
C3A C14A H14F 109.1 . . ?
C3A C14A H14G 109.1 . . ?
H14F C14A H14G 107.8 . . ?
C15A C14A C3A 112.4(3) . . ?
C15A C14A H14F 109.1 . . ?
C15A C14A H14G 109.1 . . ?
C14A C15A H15D 116.1 . . ?
C16A C15A C14A 127.8(4) . . ?
C16A C15A H15D 116.1 . . ?
C15A C16A C17A 125.5(4) . . ?
C15A C16A C18A 120.3(4) . . ?
C18A C16A C17A 114.1(4) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C5A C19A H19C 108.1 . . ?
C5A C19A H19D 108.1 . . ?
H19C C19A H19D 107.3 . . ?
C20A C19A C5A 116.8(3) . . ?
C20A C19A H19C 108.1 . . ?
C20A C19A H19D 108.1 . . ?
C19A C20A H20A 116.7 . . ?
C21A C20A C19A 126.5(4) . . ?
C21A C20A H20A 116.7 . . ?
C20A C21A C22A 120.8(4) . . ?
C20A C21A C23A 125.4(4) . . ?
C23A C21A C22A 113.9(4) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C5A C24A H24C 108.7 . . ?
C5A C24A H24D 108.7 . . ?
H24C C24A H24D 107.6 . . ?
C25A C24A C5A 114.1(3) . . ?
C25A C24A H24C 108.7 . . ?
C25A C24A H24D 108.7 . . ?
C24A C25A H25A 116.8 . . ?
C26A C25A C24A 126.5(4) . . ?
C26A C25A H25A 116.8 . . ?
C25A C26A C27A 120.6(4) . . ?
C25A C26A C28A 125.0(4) . . ?
C28A C26A C27A 114.4(4) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O4B C1B C2B 108.3(3) . . ?
O4B C1B C11B 109.0(3) . . ?
O4B C1B C12B 104.3(3) . . ?
C2B C1B C11B 112.6(3) . . ?
C2B C1B C12B 110.3(3) . . ?
C11B C1B C12B 112.0(3) . . ?
O5B C2B C1B 115.8(3) . . ?
O5B C2B H2B 114.4 . . ?
O5B C2B C3B 59.5(2) . . ?
C1B C2B H2B 114.4 . . ?
C3B C2B C1B 126.4(3) . . ?
C3B C2B H2B 114.4 . . ?
O5B C3B C2B 59.4(2) . . ?
O5B C3B H3B 115.3 . . ?
O5B C3B C4B 115.6(3) . . ?
C2B C3B H3B 115.3 . . ?
C2B C3B C4B 123.9(3) . . ?
C4B C3B H3B 115.3 . . ?
C3B C4B C5B 109.4(3) . . ?
C3B C4B C13B 111.3(3) . . ?
C3B C4B C14B 107.5(3) . . ?
C5B C4B C14B 111.1(3) . . ?
C13B C4B C5B 108.8(3) . . ?
C13B C4B C14B 108.7(3) . . ?
C4B C5B H5BA 107.9 . . ?
C4B C5B H5BB 107.9 . . ?
C4B C5B C6B 117.6(3) . . ?
H5BA C5B H5BB 107.2 . . ?
C6B C5B H5BA 107.9 . . ?
C6B C5B H5BB 107.9 . . ?
C5B C6B H6BA 109.1 . . ?
C5B C6B H6BB 109.1 . . ?
H6BA C6B H6BB 107.9 . . ?
C7B C6B C5B 112.4(3) . . ?
C7B C6B H6BA 109.1 . . ?
C7B C6B H6BB 109.1 . . ?
C6B C7B H7BA 109.6 . . ?
C6B C7B H7BB 109.6 . . ?
H7BA C7B H7BB 108.1 . . ?
C8B C7B C6B 110.1(3) . . ?
C8B C7B H7BA 109.6 . . ?
C8B C7B H7BB 109.6 . . ?
C9B C8B C7B 121.5(4) . . ?
C9B C8B C15B 123.9(4) . . ?
C15B C8B C7B 114.3(4) . . ?
C8B C9B H9B 116.8 . . ?
C8B C9B C10B 126.4(4) . . ?
C10B C9B H9B 116.8 . . ?
C9B C10B H10D 108.0 . . ?
C9B C10B H10E 108.0 . . ?
C9B C10B C11B 117.2(3) . . ?
H10D C10B H10E 107.3 . . ?
C11B C10B H10D 108.0 . . ?
C11B C10B H10E 108.0 . . ?
C1B C11B C10B 119.2(3) . . ?
C1B C11B H11D 107.5 . . ?
C1B C11B H11E 107.5 . . ?
C10B C11B H11D 107.5 . . ?
C10B C11B H11E 107.5 . . ?
H11D C11B H11E 107.0 . . ?
C3A C12B C1B 105.4(3) . . ?
C3A C12B H12D 110.7 . . ?
C3A C12B H12E 110.7 . . ?
C1B C12B H12D 110.7 . . ?
C1B C12B H12E 110.7 . . ?
H12D C12B H12E 108.8 . . ?
C4B C13B H13E 109.5 . . ?
C4B C13B H13F 109.5 . . ?
C4B C13B H13G 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H13E C13B H13G 109.5 . . ?
H13F C13B H13G 109.5 . . ?
C4B C14B H14H 109.5 . . ?
C4B C14B H14I 109.5 . . ?
C4B C14B H14J 109.5 . . ?
H14H C14B H14I 109.5 . . ?
H14H C14B H14J 109.5 . . ?
H14I C14B H14J 109.5 . . ?
C8B C15B H15E 109.5 . . ?
C8B C15B H15F 109.5 . . ?
C8B C15B H15G 109.5 . . ?
H15E C15B H15F 109.5 . . ?
H15E C15B H15G 109.5 . . ?
H15F C15B H15G 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mj20599_0m
_database_code_depnum_ccdc_archive 'CCDC 2160220'
loop_
_audit_author_name
_audit_author_address
Huang
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 O5'
_chemical_formula_sum            'C48 H64 O5'
_chemical_formula_weight         720.99
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0412 0.0250 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   46.394(4)
_cell_length_b                   9.7640(8)
_cell_length_c                   19.7131(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.973(5)
_cell_angle_gamma                90
_cell_volume                     8585.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.31
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1823 before and 0.1008 after correction. The Ratio of minimum to maximum transmission is 0.6090. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54815
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.200
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                10740
_reflns_number_total             16239
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 3740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         16239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1211P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1958
_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 Ternary CH refined with riding coordinates:
 C2'(H2'), C3'(H3'), C2B(H2B), C3B(H3B)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C19(H19A,H19B), C24(H24A,H24B), C27(H27A,H27B), C29(H29A,
 H29B), C5'(H5'A,H5'B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C10'(H10A,H10B),
 C11'(H11A,H11B), C12'(H12A,H12B), C14A(H14F,H14G), C19A(H19C,H19D), C24A(H24C,
 H24D), C27A(H27C,H27D), C29A(H29C,H29D), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C7B(H7BA,H7BB), C10B(H10D,H10E), C11B(H11D,H11E), C12B(H12D,H12E)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C20(H20), C25(H25),
 C30(H30), C9'(H9'), C9A(H9A), C10A(H10C), C11A(H11C), C12A(H12C), C13A(H13D),
 C15A(H15D), C20A(H20A), C25A(H25A), C30A(H30A), C9B(H9B)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C13'(H13A,H13B,H13C), C14'(H14C,H14D,H14E), C15'(H15A,H15B,H15C), C17A(H17D,
 H17E,H17F), C18A(H18D,H18E,H18F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F),
 C28A(H28D,H28E,H28F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C13B(H13E,
 H13F,H13G), C14B(H14H,H14I,H14J), C15B(H15E,H15F,H15G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.58489(7) 0.4549(3) 0.48007(14) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.64047(7) 0.3212(4) 0.51906(17) 0.0633(8) Uani 1 1 d . . . . .
O3 O 0.59880(10) 0.9198(4) 0.4379(2) 0.0879(12) Uani 1 1 d . . . . .
O4 O 0.61660(8) 0.5696(5) 0.28945(18) 0.0764(10) Uani 1 1 d . . . . .
O5 O 0.56320(11) 0.8061(5) 0.5305(2) 0.0962(13) Uani 1 1 d . . . . .
C1 C 0.59172(10) 0.6930(4) 0.4665(2) 0.0518(10) Uani 1 1 d . . . . .
C2 C 0.58897(9) 0.5628(4) 0.4422(2) 0.0457(9) Uani 1 1 d . . . . .
C3 C 0.58751(9) 0.5216(4) 0.3682(2) 0.0462(9) Uani 1 1 d . . . . .
C4 C 0.60624(10) 0.6139(5) 0.3358(2) 0.0572(12) Uani 1 1 d . . . . .
C5 C 0.61288(11) 0.7601(5) 0.3628(3) 0.0615(12) Uani 1 1 d . . . . .
C6 C 0.59954(11) 0.7991(5) 0.4229(3) 0.0591(12) Uani 1 1 d . . . . .
C7 C 0.58501(13) 0.7340(5) 0.5343(3) 0.0641(12) Uani 1 1 d . . . . .
C8 C 0.60469(14) 0.6901(5) 0.6025(3) 0.0696(14) Uani 1 1 d . . . . .
C9 C 0.59520(18) 0.7185(7) 0.6636(3) 0.096(2) Uani 1 1 d . . . . .
H9 H 0.576931 0.761047 0.660377 0.115 Uiso 1 1 calc R . . . .
C10 C 0.6141(3) 0.6806(11) 0.7282(4) 0.135(4) Uani 1 1 d . . . . .
H10 H 0.607843 0.694659 0.768581 0.162 Uiso 1 1 calc R . . . .
C11 C 0.6416(3) 0.6233(10) 0.7350(5) 0.133(4) Uani 1 1 d . . . . .
H11 H 0.654135 0.603067 0.779465 0.160 Uiso 1 1 calc R . . . .
C12 C 0.65045(19) 0.5963(8) 0.6763(4) 0.106(2) Uani 1 1 d . . . . .
H12 H 0.668926 0.555054 0.680464 0.128 Uiso 1 1 calc R . . . .
C13 C 0.63192(15) 0.6300(6) 0.6097(3) 0.0783(16) Uani 1 1 d . . . . .
H13 H 0.638220 0.611397 0.569780 0.094 Uiso 1 1 calc R . . . .
C14 C 0.55382(9) 0.5401(5) 0.3232(2) 0.0513(10) Uani 1 1 d . . . . .
H14A H 0.540751 0.505439 0.350094 0.062 Uiso 1 1 calc R . . . .
H14B H 0.549681 0.637011 0.315113 0.062 Uiso 1 1 calc R . . . .
C15 C 0.54672(11) 0.4687(5) 0.2541(2) 0.0588(12) Uani 1 1 d . . . . .
H15 H 0.561054 0.474696 0.229237 0.071 Uiso 1 1 calc R . . . .
C16 C 0.52235(12) 0.3976(6) 0.2239(3) 0.0693(14) Uani 1 1 d . . . . .
C17 C 0.49679(13) 0.3729(8) 0.2545(4) 0.0890(18) Uani 1 1 d . . . . .
H17A H 0.501021 0.414199 0.300361 0.133 Uiso 1 1 calc GR . . . .
H17B H 0.493989 0.276131 0.258466 0.133 Uiso 1 1 calc GR . . . .
H17C H 0.478883 0.412460 0.224264 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.51855(16) 0.3322(9) 0.1531(3) 0.110(3) Uani 1 1 d . . . . .
H18A H 0.534110 0.363518 0.133329 0.165 Uiso 1 1 calc GR . . . .
H18B H 0.499360 0.356872 0.122284 0.165 Uiso 1 1 calc GR . . . .
H18C H 0.519732 0.234490 0.158392 0.165 Uiso 1 1 calc GR . . . .
C19 C 0.64753(11) 0.7730(6) 0.3923(3) 0.0751(15) Uani 1 1 d . . . . .
H19A H 0.656335 0.761116 0.353360 0.090 Uiso 1 1 calc R . . . .
H19B H 0.652120 0.865372 0.410019 0.090 Uiso 1 1 calc R . . . .
C20 C 0.66246(11) 0.6753(6) 0.4494(3) 0.0691(14) Uani 1 1 d . . . . .
H20 H 0.652370 0.594231 0.452397 0.083 Uiso 1 1 calc R . . . .
C21 C 0.68853(12) 0.6935(7) 0.4958(3) 0.0724(14) Uani 1 1 d . . . . .
C22 C 0.70200(15) 0.5846(8) 0.5493(3) 0.098(2) Uani 1 1 d . . . . .
H22A H 0.689027 0.506111 0.541795 0.147 Uiso 1 1 calc GR . . . .
H22B H 0.704288 0.619747 0.595995 0.147 Uiso 1 1 calc GR . . . .
H22C H 0.721250 0.558433 0.544299 0.147 Uiso 1 1 calc GR . . . .
C23 C 0.70719(15) 0.8219(9) 0.4992(4) 0.107(2) Uani 1 1 d . . . . .
H23A H 0.714012 0.828137 0.457547 0.160 Uiso 1 1 calc GR . . . .
H23B H 0.724156 0.818314 0.540101 0.160 Uiso 1 1 calc GR . . . .
H23C H 0.695218 0.900761 0.502137 0.160 Uiso 1 1 calc GR . . . .
C24 C 0.60274(12) 0.8627(6) 0.3017(3) 0.0796(17) Uani 1 1 d . . . . .
H24A H 0.611166 0.951633 0.318034 0.096 Uiso 1 1 calc R . . . .
H24B H 0.611151 0.834473 0.263950 0.096 Uiso 1 1 calc R . . . .
C25 C 0.56882(17) 0.8791(7) 0.2711(4) 0.097(2) Uani 1 1 d . . . . .
H25 H 0.559089 0.912243 0.303109 0.117 Uiso 1 1 calc R . . . .
C26 C 0.55227(15) 0.8568(8) 0.2127(4) 0.095(2) Uani 1 1 d . . . . .
C27 C 0.51932(14) 0.8754(8) 0.1861(3) 0.0894(18) Uani 1 1 d . . . . .
H27A H 0.515908 0.943295 0.148866 0.107 Uiso 1 1 calc R . . . .
H27B H 0.511190 0.789751 0.164012 0.107 Uiso 1 1 calc R . . . .
C28 C 0.5651(2) 0.7845(9) 0.1550(4) 0.111(2) Uani 1 1 d . . . . .
H28A H 0.586322 0.772443 0.173270 0.167 Uiso 1 1 calc GR . . . .
H28B H 0.560930 0.840481 0.113377 0.167 Uiso 1 1 calc GR . . . .
H28C H 0.555646 0.696758 0.143327 0.167 Uiso 1 1 calc GR . . . .
C29 C 0.50087(18) 0.9154(10) 0.2326(4) 0.119(3) Uani 1 1 d . . . . .
H29A H 0.481246 0.942830 0.203602 0.143 Uiso 1 1 calc R . . . .
H29B H 0.509967 0.994642 0.259923 0.143 Uiso 1 1 calc R . . . .
C30 C 0.49687(13) 0.8050(8) 0.2828(4) 0.0896(18) Uani 1 1 d . . . . .
H30 H 0.492197 0.718363 0.263296 0.108 Uiso 1 1 calc R . . . .
C31 C 0.49913(12) 0.8153(7) 0.3502(4) 0.0824(16) Uani 1 1 d . . . . .
C32 C 0.5073(2) 0.9446(9) 0.3923(4) 0.118(3) Uani 1 1 d . . . . .
H32A H 0.526971 0.935603 0.424149 0.176 Uiso 1 1 calc GR . . . .
H32B H 0.493046 0.960792 0.418819 0.176 Uiso 1 1 calc GR . . . .
H32C H 0.506965 1.020207 0.361002 0.176 Uiso 1 1 calc GR . . . .
C33 C 0.49580(18) 0.6962(9) 0.3955(4) 0.108(2) Uani 1 1 d . . . . .
H33A H 0.489778 0.616570 0.366474 0.161 Uiso 1 1 calc GR . . . .
H33B H 0.480868 0.717040 0.419366 0.161 Uiso 1 1 calc GR . . . .
H33C H 0.514613 0.678642 0.429691 0.161 Uiso 1 1 calc GR . . . .
C1' C 0.58801(10) 0.3255(4) 0.4433(2) 0.0498(10) Uani 1 1 d . . . . .
C2' C 0.61312(10) 0.2456(4) 0.4907(2) 0.0499(10) Uani 1 1 d . . . . .
H2' H 0.616010 0.154234 0.473027 0.060 Uiso 1 1 calc R . . . .
C3' C 0.62537(10) 0.2619(5) 0.5677(2) 0.0518(10) Uani 1 1 d . . . . .
H3' H 0.614651 0.327583 0.589510 0.062 Uiso 1 1 calc R . . . .
C4' C 0.64197(11) 0.1502(5) 0.6164(2) 0.0605(12) Uani 1 1 d . . . . .
C5' C 0.61980(13) 0.0658(6) 0.6437(3) 0.0710(14) Uani 1 1 d . . . . .
H5'A H 0.630368 -0.013465 0.668108 0.085 Uiso 1 1 calc R . . . .
H5'B H 0.604405 0.032208 0.603202 0.085 Uiso 1 1 calc R . . . .
C6' C 0.60425(14) 0.1368(8) 0.6931(3) 0.0873(18) Uani 1 1 d . . . . .
H6'A H 0.610634 0.231725 0.698491 0.105 Uiso 1 1 calc R . . . .
H6'B H 0.610838 0.093953 0.739219 0.105 Uiso 1 1 calc R . . . .
C7' C 0.56992(15) 0.1326(8) 0.6683(3) 0.0908(18) Uani 1 1 d . . . . .
H7'A H 0.563412 0.040161 0.653712 0.109 Uiso 1 1 calc R . . . .
H7'B H 0.561926 0.157096 0.707249 0.109 Uiso 1 1 calc R . . . .
C8' C 0.55784(13) 0.2286(6) 0.6083(3) 0.0734(15) Uani 1 1 d . . . . .
C9' C 0.54984(11) 0.1790(6) 0.5414(3) 0.0663(13) Uani 1 1 d . . . . .
H9' H 0.551379 0.084783 0.536325 0.080 Uiso 1 1 calc R . . . .
C10' C 0.53881(11) 0.2604(5) 0.4752(3) 0.0649(12) Uani 1 1 d . . . . .
H10A H 0.537778 0.356175 0.487483 0.078 Uiso 1 1 calc R . . . .
H10B H 0.518663 0.230718 0.450929 0.078 Uiso 1 1 calc R . . . .
C11' C 0.55843(10) 0.2472(5) 0.4254(2) 0.0568(11) Uani 1 1 d . . . . .
H11A H 0.546713 0.276361 0.378956 0.068 Uiso 1 1 calc R . . . .
H11B H 0.562909 0.150808 0.422000 0.068 Uiso 1 1 calc R . . . .
C12' C 0.59716(11) 0.3723(4) 0.3777(2) 0.0516(10) Uani 1 1 d . . . . .
H12A H 0.618642 0.363773 0.385251 0.062 Uiso 1 1 calc R . . . .
H12B H 0.587003 0.318545 0.336745 0.062 Uiso 1 1 calc R . . . .
C13' C 0.66518(13) 0.2198(7) 0.6759(3) 0.0809(16) Uani 1 1 d . . . . .
H13A H 0.679502 0.266350 0.657099 0.121 Uiso 1 1 calc GR . . . .
H13B H 0.675276 0.152269 0.709498 0.121 Uiso 1 1 calc GR . . . .
H13C H 0.655444 0.284757 0.698774 0.121 Uiso 1 1 calc GR . . . .
C14' C 0.65821(14) 0.0543(7) 0.5777(3) 0.0856(17) Uani 1 1 d . . . . .
H14C H 0.643734 0.002061 0.543207 0.128 Uiso 1 1 calc GR . . . .
H14D H 0.670965 -0.006682 0.610936 0.128 Uiso 1 1 calc GR . . . .
H14E H 0.670118 0.107492 0.554508 0.128 Uiso 1 1 calc GR . . . .
C15' C 0.55695(19) 0.3785(8) 0.6252(4) 0.108(2) Uani 1 1 d . . . . .
H15A H 0.559470 0.431785 0.586348 0.163 Uiso 1 1 calc GR . . . .
H15B H 0.572825 0.399213 0.666766 0.163 Uiso 1 1 calc GR . . . .
H15C H 0.538003 0.400079 0.633424 0.163 Uiso 1 1 calc GR . . . .
O1A O 0.67768(6) 0.5367(3) 0.09927(15) 0.0498(7) Uani 1 1 d . . . . .
O2A O 0.68799(7) 0.6492(3) 0.23617(16) 0.0628(8) Uani 1 1 d . . . . .
O3A O 0.59391(7) 0.3792(4) 0.15315(17) 0.0660(9) Uani 1 1 d . . . . .
O4A O 0.66790(8) 0.0650(3) 0.12975(19) 0.0698(9) Uani 1 1 d . . . . .
O5A O 0.70475(9) 0.2259(5) 0.0390(2) 0.0939(14) Uani 1 1 d . . . . .
C1A C 0.67476(9) 0.2972(4) 0.1101(2) 0.0446(9) Uani 1 1 d . . . . .
C2A C 0.66240(9) 0.4226(4) 0.1045(2) 0.0426(9) Uani 1 1 d . . . . .
C3A C 0.63035(9) 0.4546(4) 0.0974(2) 0.0442(9) Uani 1 1 d . . . . .
C4A C 0.61606(9) 0.3513(5) 0.1356(2) 0.0481(10) Uani 1 1 d . . . . .
C5A C 0.62982(10) 0.2082(4) 0.1508(2) 0.0491(10) Uani 1 1 d . . . . .
C6A C 0.65828(10) 0.1822(4) 0.1274(2) 0.0484(10) Uani 1 1 d . . . . .
C7A C 0.70440(10) 0.2698(5) 0.0964(2) 0.0534(11) Uani 1 1 d . . . . .
C8A C 0.73307(10) 0.2942(4) 0.1518(2) 0.0521(10) Uani 1 1 d . . . . .
C9A C 0.75953(11) 0.2820(6) 0.1337(3) 0.0755(15) Uani 1 1 d . . . . .
H9A H 0.759186 0.260044 0.087540 0.091 Uiso 1 1 calc R . . . .
C10A C 0.78653(14) 0.3022(9) 0.1835(5) 0.103(2) Uani 1 1 d . . . . .
H10C H 0.804516 0.294244 0.171655 0.123 Uiso 1 1 calc R . . . .
C11A C 0.78629(16) 0.3345(10) 0.2512(5) 0.120(3) Uani 1 1 d . . . . .
H11C H 0.804395 0.348004 0.285332 0.145 Uiso 1 1 calc R . . . .
C12A C 0.76020(17) 0.3470(9) 0.2694(4) 0.113(3) Uani 1 1 d . . . . .
H12C H 0.760615 0.367644 0.315681 0.135 Uiso 1 1 calc R . . . .
C13A C 0.73311(12) 0.3291(6) 0.2192(3) 0.0731(15) Uani 1 1 d . . . . .
H13D H 0.715166 0.340606 0.230929 0.088 Uiso 1 1 calc R . . . .
C14A C 0.61273(10) 0.4421(5) 0.0166(2) 0.0555(11) Uani 1 1 d . . . . .
H14F H 0.623686 0.490779 -0.011307 0.067 Uiso 1 1 calc R . . . .
H14G H 0.611687 0.346480 0.002865 0.067 Uiso 1 1 calc R . . . .
C15A C 0.58192(12) 0.4983(6) 0.0011(3) 0.0717(14) Uani 1 1 d . . . . .
H15D H 0.570952 0.472061 0.031897 0.086 Uiso 1 1 calc R . . . .
C16A C 0.56794(15) 0.5807(7) -0.0508(3) 0.0868(18) Uani 1 1 d . . . . .
C17A C 0.5818(2) 0.6302(10) -0.1073(4) 0.129(3) Uani 1 1 d . . . . .
H17D H 0.582294 0.728502 -0.107198 0.194 Uiso 1 1 calc GR . . . .
H17E H 0.570025 0.598370 -0.152548 0.194 Uiso 1 1 calc GR . . . .
H17F H 0.601826 0.595214 -0.098120 0.194 Uiso 1 1 calc GR . . . .
C18A C 0.53654(18) 0.6294(12) -0.0571(5) 0.151(4) Uani 1 1 d . . . . .
H18D H 0.527689 0.573306 -0.028236 0.226 Uiso 1 1 calc GR . . . .
H18E H 0.524811 0.623091 -0.105424 0.226 Uiso 1 1 calc GR . . . .
H18F H 0.537091 0.722883 -0.041712 0.226 Uiso 1 1 calc GR . . . .
C19A C 0.63829(11) 0.1918(5) 0.2335(2) 0.0582(11) Uani 1 1 d . . . . .
H19C H 0.620107 0.198090 0.248541 0.070 Uiso 1 1 calc R . . . .
H19D H 0.646635 0.101158 0.245779 0.070 Uiso 1 1 calc R . . . .
C20A C 0.66024(11) 0.2956(5) 0.2734(2) 0.0612(12) Uani 1 1 d . . . . .
H20A H 0.661830 0.376993 0.250159 0.073 Uiso 1 1 calc R . . . .
C21A C 0.67773(11) 0.2821(5) 0.3393(2) 0.0616(12) Uani 1 1 d . . . . .
C22A C 0.69885(16) 0.3937(8) 0.3734(3) 0.098(2) Uani 1 1 d . . . . .
H22D H 0.696312 0.470812 0.342047 0.147 Uiso 1 1 calc GR . . . .
H22E H 0.719101 0.360995 0.383392 0.147 Uiso 1 1 calc GR . . . .
H22F H 0.694694 0.420942 0.416501 0.147 Uiso 1 1 calc GR . . . .
C23A C 0.67754(18) 0.1586(7) 0.3832(3) 0.096(2) Uani 1 1 d . . . . .
H23D H 0.671141 0.183581 0.423891 0.145 Uiso 1 1 calc GR . . . .
H23E H 0.697360 0.120530 0.398095 0.145 Uiso 1 1 calc GR . . . .
H23F H 0.663979 0.091896 0.356013 0.145 Uiso 1 1 calc GR . . . .
C24A C 0.60633(12) 0.0973(5) 0.1192(2) 0.0615(12) Uani 1 1 d . . . . .
H24C H 0.614186 0.009139 0.138410 0.074 Uiso 1 1 calc R . . . .
H24D H 0.588479 0.115188 0.134344 0.074 Uiso 1 1 calc R . . . .
C25A C 0.59751(12) 0.0881(5) 0.0402(2) 0.0587(12) Uani 1 1 d . . . . .
H25A H 0.613044 0.076624 0.019343 0.070 Uiso 1 1 calc R . . . .
C26A C 0.57052(13) 0.0944(6) -0.0025(3) 0.0698(14) Uani 1 1 d . . . . .
C27A C 0.56322(16) 0.0755(9) -0.0826(3) 0.097(2) Uani 1 1 d . . . . .
H27C H 0.550041 -0.003060 -0.095223 0.116 Uiso 1 1 calc R . . . .
H27D H 0.551947 0.155065 -0.104669 0.116 Uiso 1 1 calc R . . . .
C28A C 0.54233(15) 0.1215(11) 0.0206(4) 0.116(3) Uani 1 1 d . . . . .
H28D H 0.546678 0.109928 0.070752 0.174 Uiso 1 1 calc GR . . . .
H28E H 0.526946 0.058160 -0.002636 0.174 Uiso 1 1 calc GR . . . .
H28F H 0.535584 0.213433 0.008198 0.174 Uiso 1 1 calc GR . . . .
C29A C 0.58865(17) 0.0558(8) -0.1147(3) 0.093(2) Uani 1 1 d . . . . .
H29C H 0.602373 -0.011347 -0.087016 0.112 Uiso 1 1 calc R . . . .
H29D H 0.580803 0.018866 -0.161851 0.112 Uiso 1 1 calc R . . . .
C30A C 0.60570(16) 0.1839(7) -0.1190(3) 0.0798(16) Uani 1 1 d . . . . .
H30A H 0.594918 0.265365 -0.124616 0.096 Uiso 1 1 calc R . . . .
C31A C 0.63425(16) 0.1936(7) -0.1156(3) 0.0798(16) Uani 1 1 d . . . . .
C32A C 0.6549(2) 0.0744(10) -0.1067(6) 0.140(3) Uani 1 1 d . . . . .
H32D H 0.670047 0.082002 -0.062404 0.210 Uiso 1 1 calc GR . . . .
H32E H 0.664285 0.073062 -0.144459 0.210 Uiso 1 1 calc GR . . . .
H32F H 0.643815 -0.008743 -0.107344 0.210 Uiso 1 1 calc GR . . . .
C33A C 0.64856(18) 0.3291(8) -0.1229(4) 0.103(2) Uani 1 1 d . . . . .
H33D H 0.633531 0.399524 -0.132539 0.155 Uiso 1 1 calc GR . . . .
H33E H 0.657735 0.324354 -0.160899 0.155 Uiso 1 1 calc GR . . . .
H33F H 0.663539 0.350010 -0.079744 0.155 Uiso 1 1 calc GR . . . .
C1B C 0.66075(10) 0.6602(4) 0.1097(2) 0.0506(10) Uani 1 1 d . . . . .
C2B C 0.67897(10) 0.7328(4) 0.1745(2) 0.0503(10) Uani 1 1 d . . . . .
H2B H 0.671095 0.822711 0.182395 0.060 Uiso 1 1 calc R . . . .
C3B C 0.71073(10) 0.7138(5) 0.2095(2) 0.0529(10) Uani 1 1 d . . . . .
H3B H 0.721241 0.652122 0.185171 0.063 Uiso 1 1 calc R . . . .
C4B C 0.73035(11) 0.8179(6) 0.2568(3) 0.0633(12) Uani 1 1 d . . . . .
C5B C 0.74678(13) 0.9060(6) 0.2154(3) 0.0719(14) Uani 1 1 d . . . . .
H5BA H 0.757558 0.976464 0.247058 0.086 Uiso 1 1 calc R . . . .
H5BB H 0.731748 0.951920 0.178370 0.086 Uiso 1 1 calc R . . . .
C6B C 0.76913(13) 0.8374(7) 0.1810(3) 0.0828(17) Uani 1 1 d . . . . .
H6BA H 0.770063 0.740205 0.191598 0.099 Uiso 1 1 calc R . . . .
H6BB H 0.788927 0.875598 0.201360 0.099 Uiso 1 1 calc R . . . .
C7B C 0.76043(14) 0.8571(7) 0.1000(3) 0.0828(17) Uani 1 1 d . . . . .
H7BA H 0.755166 0.952301 0.089133 0.099 Uiso 1 1 calc R . . . .
H7BB H 0.777646 0.836204 0.082962 0.099 Uiso 1 1 calc R . . . .
C8B C 0.73471(13) 0.7685(5) 0.0623(3) 0.0684(14) Uani 1 1 d . . . . .
C9B C 0.70736(14) 0.8195(6) 0.0398(3) 0.0681(14) Uani 1 1 d . . . . .
H9B H 0.705466 0.912554 0.047681 0.082 Uiso 1 1 calc R . . . .
C10B C 0.67910(14) 0.7460(6) 0.0033(3) 0.0726(15) Uani 1 1 d . . . . .
H10D H 0.683941 0.651393 -0.003763 0.087 Uiso 1 1 calc R . . . .
H10E H 0.670929 0.786801 -0.042844 0.087 Uiso 1 1 calc R . . . .
C11B C 0.65496(12) 0.7484(5) 0.0428(3) 0.0641(12) Uani 1 1 d . . . . .
H11D H 0.636210 0.718953 0.010451 0.077 Uiso 1 1 calc R . . . .
H11E H 0.652309 0.842550 0.055647 0.077 Uiso 1 1 calc R . . . .
C12B C 0.63208(10) 0.6018(5) 0.1237(2) 0.0536(11) Uani 1 1 d . . . . .
H12D H 0.633407 0.604554 0.173696 0.064 Uiso 1 1 calc R . . . .
H12E H 0.614591 0.653370 0.098182 0.064 Uiso 1 1 calc R . . . .
C13B C 0.75238(13) 0.7391(7) 0.3164(3) 0.0834(17) Uani 1 1 d . . . . .
H13E H 0.741378 0.684941 0.341404 0.125 Uiso 1 1 calc GR . . . .
H13F H 0.764963 0.802776 0.348311 0.125 Uiso 1 1 calc GR . . . .
H13G H 0.764573 0.680163 0.296725 0.125 Uiso 1 1 calc GR . . . .
C14B C 0.71219(13) 0.9155(7) 0.2907(3) 0.0797(16) Uani 1 1 d . . . . .
H14H H 0.701452 0.979798 0.256095 0.120 Uiso 1 1 calc GR . . . .
H14I H 0.725579 0.964005 0.329017 0.120 Uiso 1 1 calc GR . . . .
H14J H 0.698215 0.863419 0.308293 0.120 Uiso 1 1 calc GR . . . .
C15B C 0.74243(16) 0.6198(7) 0.0560(3) 0.0888(18) Uani 1 1 d . . . . .
H15E H 0.751189 0.582602 0.102178 0.133 Uiso 1 1 calc GR . . . .
H15F H 0.756474 0.612309 0.028370 0.133 Uiso 1 1 calc GR . . . .
H15G H 0.724552 0.569728 0.033438 0.133 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
O1 C2 1.335(5) . ?
O1 C1' 1.484(5) . ?
O2 C2' 1.441(5) . ?
O2 C3' 1.455(5) . ?
O3 C6 1.218(6) . ?
O4 C4 1.222(6) . ?
O5 C7 1.218(6) . ?
C1 C2 1.352(6) . ?
C1 C6 1.455(7) . ?
C1 C7 1.506(7) . ?
C2 C3 1.498(6) . ?
C3 C4 1.510(6) . ?
C3 C14 1.580(6) . ?
C3 C12' 1.522(6) . ?
C4 C5 1.525(7) . ?
C5 C6 1.528(7) . ?
C5 C19 1.557(7) . ?
C5 C24 1.538(7) . ?
C7 C8 1.467(8) . ?
C8 C9 1.419(8) . ?
C8 C13 1.364(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(9) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.484(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.320(7) . ?
C16 C17 1.490(8) . ?
C16 C18 1.501(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.493(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.312(7) . ?
C21 C22 1.508(9) . ?
C21 C23 1.515(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.531(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.214(9) . ?
C26 C27 1.484(9) . ?
C26 C28 1.587(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C29 1.469(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.509(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.307(9) . ?
C31 C32 1.502(10) . ?
C31 C33 1.500(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C1' C2' 1.496(6) . ?
C1' C11' 1.525(6) . ?
C1' C12' 1.537(6) . ?
C2' H2' 0.9800 . ?
C2' C3' 1.476(6) . ?
C3' H3' 0.9800 . ?
C3' C4' 1.516(7) . ?
C4' C5' 1.526(7) . ?
C4' C13' 1.517(7) . ?
C4' C14' 1.532(8) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C5' C6' 1.529(8) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' C7' 1.533(9) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C7' C8' 1.492(9) . ?
C8' C9' 1.356(7) . ?
C8' C15' 1.504(9) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.494(7) . ?
C10' H10A 0.9700 . ?
C10' H10B 0.9700 . ?
C10' C11' 1.517(7) . ?
C11' H11A 0.9700 . ?
C11' H11B 0.9700 . ?
C12' H12A 0.9700 . ?
C12' H12B 0.9700 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C14' H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
O1A C2A 1.340(5) . ?
O1A C1B 1.484(5) . ?
O2A C2B 1.428(5) . ?
O2A C3B 1.447(5) . ?
O3A C4A 1.202(5) . ?
O4A C6A 1.224(5) . ?
O5A C7A 1.214(5) . ?
C1A C2A 1.343(6) . ?
C1A C6A 1.452(6) . ?
C1A C7A 1.496(6) . ?
C2A C3A 1.488(6) . ?
C3A C4A 1.516(6) . ?
C3A C14A 1.582(6) . ?
C3A C12B 1.523(6) . ?
C4A C5A 1.531(6) . ?
C5A C6A 1.535(6) . ?
C5A C19A 1.576(6) . ?
C5A C24A 1.541(6) . ?
C7A C8A 1.490(7) . ?
C8A C9A 1.375(7) . ?
C8A C13A 1.371(7) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.377(9) . ?
C10A H10C 0.9300 . ?
C10A C11A 1.373(11) . ?
C11A H11C 0.9300 . ?
C11A C12A 1.359(11) . ?
C12A H12C 0.9300 . ?
C12A C13A 1.380(9) . ?
C13A H13D 0.9300 . ?
C14A H14F 0.9700 . ?
C14A H14G 0.9700 . ?
C14A C15A 1.482(7) . ?
C15A H15D 0.9300 . ?
C15A C16A 1.322(8) . ?
C16A C17A 1.510(10) . ?
C16A C18A 1.505(10) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.497(7) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.335(7) . ?
C21A C22A 1.495(8) . ?
C21A C23A 1.486(8) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.500(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.304(7) . ?
C26A C27A 1.533(8) . ?
C26A C28A 1.521(9) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C29A 1.496(10) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.495(9) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.311(9) . ?
C31A C32A 1.487(11) . ?
C31A C33A 1.505(10) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C1B C2B 1.500(6) . ?
C1B C11B 1.537(6) . ?
C1B C12B 1.540(7) . ?
C2B H2B 0.9800 . ?
C2B C3B 1.457(6) . ?
C3B H3B 0.9800 . ?
C3B C4B 1.504(7) . ?
C4B C5B 1.525(7) . ?
C4B C13B 1.536(8) . ?
C4B C14B 1.542(8) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.539(8) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C7B 1.547(8) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.496(8) . ?
C8B C9B 1.321(8) . ?
C8B C15B 1.509(8) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.494(8) . ?
C10B H10D 0.9700 . ?
C10B H10E 0.9700 . ?
C10B C11B 1.529(7) . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C13B H13G 0.9600 . ?
C14B H14H 0.9600 . ?
C14B H14I 0.9600 . ?
C14B H14J 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C15B H15G 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
C2 O1 C1' 110.6(3) . . ?
C2' O2 C3' 61.3(3) . . ?
C2 C1 C6 118.3(4) . . ?
C2 C1 C7 122.8(4) . . ?
C6 C1 C7 118.8(4) . . ?
O1 C2 C1 124.0(4) . . ?
O1 C2 C3 110.9(3) . . ?
C1 C2 C3 124.9(4) . . ?
C2 C3 C4 112.0(4) . . ?
C2 C3 C14 106.8(3) . . ?
C2 C3 C12' 101.7(3) . . ?
C4 C3 C14 106.9(3) . . ?
C4 C3 C12' 116.1(4) . . ?
C12' C3 C14 113.0(4) . . ?
O4 C4 C3 119.7(5) . . ?
O4 C4 C5 120.6(4) . . ?
C3 C4 C5 119.7(4) . . ?
C4 C5 C6 114.7(4) . . ?
C4 C5 C19 107.1(4) . . ?
C4 C5 C24 110.4(4) . . ?
C6 C5 C19 106.7(4) . . ?
C6 C5 C24 110.1(5) . . ?
C24 C5 C19 107.5(4) . . ?
O3 C6 C1 121.1(5) . . ?
O3 C6 C5 118.3(5) . . ?
C1 C6 C5 120.1(4) . . ?
O5 C7 C1 118.1(5) . . ?
O5 C7 C8 121.4(5) . . ?
C8 C7 C1 120.5(5) . . ?
C9 C8 C7 117.5(6) . . ?
C13 C8 C7 123.1(5) . . ?
C13 C8 C9 119.4(6) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(8) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(8) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.8(7) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C3 C14 H14A 108.9 . . ?
C3 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C3 113.4(4) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15 116.3 . . ?
C16 C15 C14 127.3(4) . . ?
C16 C15 H15 116.3 . . ?
C15 C16 C17 125.6(5) . . ?
C15 C16 C18 120.6(5) . . ?
C17 C16 C18 113.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 108.2 . . ?
C5 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C5 116.6(4) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C19 C20 H20 117.0 . . ?
C21 C20 C19 125.9(5) . . ?
C21 C20 H20 117.0 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 C23 123.3(6) . . ?
C22 C21 C23 115.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 108.3 . . ?
C5 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C5 115.9(4) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C24 C25 H25 114.0 . . ?
C26 C25 C24 131.9(8) . . ?
C26 C25 H25 114.0 . . ?
C25 C26 C27 129.3(8) . . ?
C25 C26 C28 119.7(7) . . ?
C27 C26 C28 110.7(6) . . ?
C26 C27 H27A 106.8 . . ?
C26 C27 H27B 106.8 . . ?
H27A C27 H27B 106.6 . . ?
C29 C27 C26 122.2(6) . . ?
C29 C27 H27A 106.8 . . ?
C29 C27 H27B 106.8 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 108.6 . . ?
C27 C29 H29B 108.6 . . ?
C27 C29 C30 114.6(7) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30 115.8 . . ?
C31 C30 C29 128.4(7) . . ?
C31 C30 H30 115.8 . . ?
C30 C31 C32 124.4(7) . . ?
C30 C31 C33 123.5(6) . . ?
C33 C31 C32 112.0(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C1' C2' 107.6(3) . . ?
O1 C1' C11' 109.7(3) . . ?
O1 C1' C12' 104.1(3) . . ?
C2' C1' C11' 112.3(4) . . ?
C2' C1' C12' 109.4(4) . . ?
C11' C1' C12' 113.2(4) . . ?
O2 C2' C1' 115.2(4) . . ?
O2 C2' H2' 114.3 . . ?
O2 C2' C3' 59.8(3) . . ?
C1' C2' H2' 114.3 . . ?
C3' C2' C1' 126.8(4) . . ?
C3' C2' H2' 114.3 . . ?
O2 C3' C2' 58.9(3) . . ?
O2 C3' H3' 115.1 . . ?
O2 C3' C4' 116.8(4) . . ?
C2' C3' H3' 115.1 . . ?
C2' C3' C4' 124.0(4) . . ?
C4' C3' H3' 115.1 . . ?
C3' C4' C5' 109.7(4) . . ?
C3' C4' C13' 107.2(4) . . ?
C3' C4' C14' 110.9(4) . . ?
C5' C4' C14' 108.5(5) . . ?
C13' C4' C5' 111.9(4) . . ?
C13' C4' C14' 108.5(5) . . ?
C4' C5' H5'A 107.9 . . ?
C4' C5' H5'B 107.9 . . ?
C4' C5' C6' 117.5(5) . . ?
H5'A C5' H5'B 107.2 . . ?
C6' C5' H5'A 107.9 . . ?
C6' C5' H5'B 107.9 . . ?
C5' C6' H6'A 108.6 . . ?
C5' C6' H6'B 108.6 . . ?
C5' C6' C7' 114.5(5) . . ?
H6'A C6' H6'B 107.6 . . ?
C7' C6' H6'A 108.6 . . ?
C7' C6' H6'B 108.6 . . ?
C6' C7' H7'A 109.3 . . ?
C6' C7' H7'B 109.3 . . ?
H7'A C7' H7'B 108.0 . . ?
C8' C7' C6' 111.5(5) . . ?
C8' C7' H7'A 109.3 . . ?
C8' C7' H7'B 109.3 . . ?
C7' C8' C15' 117.5(6) . . ?
C9' C8' C7' 119.3(5) . . ?
C9' C8' C15' 123.1(6) . . ?
C8' C9' H9' 116.7 . . ?
C8' C9' C10' 126.5(5) . . ?
C10' C9' H9' 116.7 . . ?
C9' C10' H10A 108.9 . . ?
C9' C10' H10B 108.9 . . ?
C9' C10' C11' 113.5(4) . . ?
H10A C10' H10B 107.7 . . ?
C11' C10' H10A 108.9 . . ?
C11' C10' H10B 108.9 . . ?
C1' C11' H11A 107.8 . . ?
C1' C11' H11B 107.8 . . ?
C10' C11' C1' 118.0(4) . . ?
C10' C11' H11A 107.8 . . ?
C10' C11' H11B 107.8 . . ?
H11A C11' H11B 107.1 . . ?
C3 C12' C1' 104.5(3) . . ?
C3 C12' H12A 110.9 . . ?
C3 C12' H12B 110.9 . . ?
C1' C12' H12A 110.9 . . ?
C1' C12' H12B 110.9 . . ?
H12A C12' H12B 108.9 . . ?
C4' C13' H13A 109.5 . . ?
C4' C13' H13B 109.5 . . ?
C4' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C4' C14' H14C 109.5 . . ?
C4' C14' H14D 109.5 . . ?
C4' C14' H14E 109.5 . . ?
H14C C14' H14D 109.5 . . ?
H14C C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C8' C15' H15A 109.5 . . ?
C8' C15' H15B 109.5 . . ?
C8' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C2A O1A C1B 110.7(3) . . ?
C2B O2A C3B 60.9(3) . . ?
C2A C1A C6A 118.9(4) . . ?
C2A C1A C7A 122.8(4) . . ?
C6A C1A C7A 118.2(4) . . ?
O1A C2A C1A 122.7(4) . . ?
O1A C2A C3A 110.8(3) . . ?
C1A C2A C3A 126.3(4) . . ?
C2A C3A C4A 112.1(3) . . ?
C2A C3A C14A 107.7(3) . . ?
C2A C3A C12B 102.0(3) . . ?
C4A C3A C14A 105.9(3) . . ?
C4A C3A C12B 116.6(3) . . ?
C12B C3A C14A 112.3(4) . . ?
O3A C4A C3A 121.2(4) . . ?
O3A C4A C5A 119.6(4) . . ?
C3A C4A C5A 119.2(4) . . ?
C4A C5A C6A 116.1(3) . . ?
C4A C5A C19A 105.5(4) . . ?
C4A C5A C24A 110.6(4) . . ?
C6A C5A C19A 107.7(4) . . ?
C6A C5A C24A 109.5(4) . . ?
C24A C5A C19A 107.1(3) . . ?
O4A C6A C1A 121.4(4) . . ?
O4A C6A C5A 118.6(4) . . ?
C1A C6A C5A 119.7(4) . . ?
O5A C7A C1A 118.7(4) . . ?
O5A C7A C8A 120.1(4) . . ?
C8A C7A C1A 121.2(4) . . ?
C9A C8A C7A 118.4(4) . . ?
C13A C8A C7A 120.9(4) . . ?
C13A C8A C9A 120.7(5) . . ?
C8A C9A H9A 119.9 . . ?
C8A C9A C10A 120.2(6) . . ?
C10A C9A H9A 119.9 . . ?
C9A C10A H10C 120.7 . . ?
C11A C10A C9A 118.5(6) . . ?
C11A C10A H10C 120.7 . . ?
C10A C11A H11C 119.2 . . ?
C12A C11A C10A 121.5(6) . . ?
C12A C11A H11C 119.3 . . ?
C11A C12A H12C 120.0 . . ?
C11A C12A C13A 120.1(7) . . ?
C13A C12A H12C 120.0 . . ?
C8A C13A C12A 118.9(5) . . ?
C8A C13A H13D 120.5 . . ?
C12A C13A H13D 120.5 . . ?
C3A C14A H14F 109.1 . . ?
C3A C14A H14G 109.1 . . ?
H14F C14A H14G 107.8 . . ?
C15A C14A C3A 112.4(4) . . ?
C15A C14A H14F 109.1 . . ?
C15A C14A H14G 109.1 . . ?
C14A C15A H15D 115.7 . . ?
C16A C15A C14A 128.7(6) . . ?
C16A C15A H15D 115.7 . . ?
C15A C16A C17A 123.2(6) . . ?
C15A C16A C18A 120.9(7) . . ?
C18A C16A C17A 115.9(7) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C5A C19A H19C 108.6 . . ?
C5A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A C5A 114.5(4) . . ?
C20A C19A H19C 108.6 . . ?
C20A C19A H19D 108.6 . . ?
C19A C20A H20A 117.0 . . ?
C21A C20A C19A 126.0(5) . . ?
C21A C20A H20A 117.0 . . ?
C20A C21A C22A 120.8(5) . . ?
C20A C21A C23A 123.2(5) . . ?
C23A C21A C22A 116.0(5) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C5A C24A H24C 108.5 . . ?
C5A C24A H24D 108.5 . . ?
H24C C24A H24D 107.5 . . ?
C25A C24A C5A 115.0(4) . . ?
C25A C24A H24C 108.5 . . ?
C25A C24A H24D 108.5 . . ?
C24A C25A H25A 116.3 . . ?
C26A C25A C24A 127.3(5) . . ?
C26A C25A H25A 116.3 . . ?
C25A C26A C27A 124.1(5) . . ?
C25A C26A C28A 124.6(5) . . ?
C28A C26A C27A 111.4(5) . . ?
C26A C27A H27C 107.7 . . ?
C26A C27A H27D 107.7 . . ?
H27C C27A H27D 107.1 . . ?
C29A C27A C26A 118.3(5) . . ?
C29A C27A H27C 107.7 . . ?
C29A C27A H27D 107.7 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29C 108.7 . . ?
C27A C29A H29D 108.7 . . ?
H29C C29A H29D 107.6 . . ?
C30A C29A C27A 114.0(6) . . ?
C30A C29A H29C 108.7 . . ?
C30A C29A H29D 108.7 . . ?
C29A C30A H30A 116.6 . . ?
C31A C30A C29A 126.9(7) . . ?
C31A C30A H30A 116.6 . . ?
C30A C31A C32A 124.0(7) . . ?
C30A C31A C33A 121.6(6) . . ?
C32A C31A C33A 114.3(7) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O1A C1B C2B 107.8(4) . . ?
O1A C1B C11B 108.1(3) . . ?
O1A C1B C12B 103.9(3) . . ?
C2B C1B C11B 113.0(4) . . ?
C2B C1B C12B 109.6(4) . . ?
C11B C1B C12B 114.0(4) . . ?
O2A C2B C1B 114.8(4) . . ?
O2A C2B H2B 114.3 . . ?
O2A C2B C3B 60.2(3) . . ?
C1B C2B H2B 114.3 . . ?
C3B C2B C1B 127.1(4) . . ?
C3B C2B H2B 114.3 . . ?
O2A C3B C2B 58.9(3) . . ?
O2A C3B H3B 114.9 . . ?
O2A C3B C4B 116.6(4) . . ?
C2B C3B H3B 114.9 . . ?
C2B C3B C4B 124.7(4) . . ?
C4B C3B H3B 114.9 . . ?
C3B C4B C5B 110.9(4) . . ?
C3B C4B C13B 107.3(5) . . ?
C3B C4B C14B 112.1(4) . . ?
C5B C4B C13B 111.5(5) . . ?
C5B C4B C14B 107.3(5) . . ?
C13B C4B C14B 107.8(5) . . ?
C4B C5B H5BA 107.5 . . ?
C4B C5B H5BB 107.5 . . ?
C4B C5B C6B 119.1(5) . . ?
H5BA C5B H5BB 107.0 . . ?
C6B C5B H5BA 107.5 . . ?
C6B C5B H5BB 107.5 . . ?
C5B C6B H6BA 109.1 . . ?
C5B C6B H6BB 109.1 . . ?
C5B C6B C7B 112.6(5) . . ?
H6BA C6B H6BB 107.8 . . ?
C7B C6B H6BA 109.1 . . ?
C7B C6B H6BB 109.1 . . ?
C6B C7B H7BA 109.0 . . ?
C6B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B C6B 112.8(4) . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7B C8B C15B 115.0(6) . . ?
C9B C8B C7B 120.7(5) . . ?
C9B C8B C15B 124.3(6) . . ?
C8B C9B H9B 116.0 . . ?
C8B C9B C10B 128.0(5) . . ?
C10B C9B H9B 116.0 . . ?
C9B C10B H10D 108.6 . . ?
C9B C10B H10E 108.6 . . ?
C9B C10B C11B 114.6(4) . . ?
H10D C10B H10E 107.6 . . ?
C11B C10B H10D 108.6 . . ?
C11B C10B H10E 108.6 . . ?
C1B C11B H11D 108.1 . . ?
C1B C11B H11E 108.1 . . ?
C10B C11B C1B 116.7(4) . . ?
C10B C11B H11D 108.1 . . ?
C10B C11B H11E 108.1 . . ?
H11D C11B H11E 107.3 . . ?
C3A C12B C1B 104.8(3) . . ?
C3A C12B H12D 110.8 . . ?
C3A C12B H12E 110.8 . . ?
C1B C12B H12D 110.8 . . ?
C1B C12B H12E 110.8 . . ?
H12D C12B H12E 108.9 . . ?
C4B C13B H13E 109.5 . . ?
C4B C13B H13F 109.5 . . ?
C4B C13B H13G 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H13E C13B H13G 109.5 . . ?
H13F C13B H13G 109.5 . . ?
C4B C14B H14H 109.5 . . ?
C4B C14B H14I 109.5 . . ?
C4B C14B H14J 109.5 . . ?
H14H C14B H14I 109.5 . . ?
H14H C14B H14J 109.5 . . ?
H14I C14B H14J 109.5 . . ?
C8B C15B H15E 109.5 . . ?
C8B C15B H15F 109.5 . . ?
C8B C15B H15G 109.5 . . ?
H15E C15B H15F 109.5 . . ?
H15E C15B H15G 109.5 . . ?
H15F C15B H15G 109.5 . . ?

_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 -0.104 0.000 7.3 0.4 ?
2 0.000 0.336 0.000 17.0 0.5 ?
3 0.192 0.073 0.890 8.2 0.1 ?
4 0.230 0.686 0.527 36.6 0.5 ?
5 0.270 0.186 0.473 36.6 0.5 ?
6 0.308 0.573 0.110 8.2 0.1 ?
7 0.500 0.836 1.000 17.0 0.5 ?
8 0.500 0.396 0.000 7.3 0.4 ?
9 0.692 0.573 0.890 8.2 0.1 ?
10 0.730 0.186 0.527 36.6 0.5 ?
11 0.770 0.686 0.473 36.6 0.5 ?
12 0.808 0.073 0.110 8.2 0.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
