# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_BC
_database_code_depnum_ccdc_archive 'CCDC 1977141'
loop_
_audit_author_name
_audit_author_address
'Jian-Rong Wang'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 O2, C27 H46 O'
_chemical_formula_sum            'C54 H90 O3'
_chemical_formula_weight         787.25
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.79080(10)
_cell_length_b                   22.7451(4)
_cell_length_c                   32.0260(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4946.65(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16135
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.291
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                7217
_reflns_number_total             8816
_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         0.576
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2654 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.6540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1452
_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, All O(H) groups
2.a Riding coordinates:
 O2(H2)
2.b Ternary CH refined with riding coordinates:
 C17(H17), C14(H14), C3(H3B), C20(H20), C14A(H14A), C8A(H8A), C9A(H9A),
 C3A(H3A), C17A(H17A), C20A(H20A), C25A(H25A)
2.c Secondary CH2 refined with riding coordinates:
 C15(H15C,H15D), C2(H2A,H2B), C22(H22C,H22D), C24(H24C,H24D), C4(H4A,H4B),
 C16(H16C,H16D), C23(H23C,H23D), C11(H11C,H11D), C1(H1A,H1B), C9(H9B,H9C),
 C12(H12C,H12D), C7A(H7AA,H7AB), C11A(H11A,H11B), C1A(H1AA,H1AB), C12A(H12A,
 H12B), C4A(H4AA,H4AB), C2A(H2AA,H2AB), C22A(H22A,H22B), C16A(H16A,H16B),
 C23A(H23A,H23B), C15A(H15A,H15B), C24A(H24A,H24B)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C6A(H6A)
2.e X=CH2 refined with riding coordinates:
 C19(H19D,H19E)
2.f Idealised Me refined as rotating group:
 C18(H18D,H18E,H18F), C26(H26D,H26E,H26F), C21(H21D,H21E,H21F), C27(H27D,H27E,
 H27F), C19A(H19A,H19B,H19C), C18A(H18A,H18B,H18C), C21A(H21A,H21B,H21C),
 C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C)
2.g Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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 0.9579(4) 0.42012(11) 0.92557(8) 0.0321(5) Uani 1 1 d . . . . .
O2 O 0.9119(3) 0.63360(12) 0.43332(7) 0.0337(6) Uani 1 1 d . . . . .
H2 H 0.7975 0.6201 0.4305 0.051 Uiso 1 1 d R . . . .
C5 C 0.8519(5) 0.67124(15) 0.54735(11) 0.0272(7) Uani 1 1 d . . . . .
C25 C 0.9952(5) 0.48084(15) 0.93672(12) 0.0319(8) Uani 1 1 d . . . . .
C17 C 0.6898(5) 0.59719(14) 0.76465(11) 0.0245(7) Uani 1 1 d . . . . .
H17 H 0.5988 0.6286 0.7750 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6254(5) 0.58337(15) 0.71927(11) 0.0265(7) Uani 1 1 d . . . . .
C7 C 0.7687(5) 0.65328(15) 0.62258(11) 0.0302(7) Uani 1 1 d . . . . .
H7 H 0.8995 0.6614 0.6314 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6820(5) 0.64279(14) 0.69821(11) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.5965 0.6734 0.7114 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6348(5) 0.64375(16) 0.65248(11) 0.0302(7) Uani 1 1 d . . . . .
C15 C 0.8904(5) 0.65443(16) 0.71396(11) 0.0297(7) Uani 1 1 d . . . . .
H15C H 0.9177 0.6972 0.7151 0.036 Uiso 1 1 calc R . . . .
H15D H 0.9891 0.6354 0.6957 0.036 Uiso 1 1 calc R . . . .
C3 C 0.9612(5) 0.63598(15) 0.47655(11) 0.0277(7) Uani 1 1 d . . . . .
H3B H 0.9824 0.5950 0.4870 0.033 Uiso 1 1 calc R . . . .
C20 C 0.6835(5) 0.54744(15) 0.79732(11) 0.0287(7) Uani 1 1 d . . . . .
H20 H 0.7236 0.5101 0.7832 0.034 Uiso 1 1 calc R . . . .
C2 C 1.1500(5) 0.67019(16) 0.48164(11) 0.0312(8) Uani 1 1 d . . . . .
H2A H 1.1319 0.7105 0.4707 0.037 Uiso 1 1 calc R . . . .
H2B H 1.2559 0.6511 0.4653 0.037 Uiso 1 1 calc R . . . .
C18 C 0.7487(5) 0.53276(15) 0.70087(12) 0.0333(8) Uani 1 1 d . . . . .
H18D H 0.8857 0.5366 0.7101 0.050 Uiso 1 1 calc GR . . . .
H18E H 0.7434 0.5344 0.6703 0.050 Uiso 1 1 calc GR . . . .
H18F H 0.6956 0.4951 0.7105 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.8257(5) 0.55821(16) 0.83349(12) 0.0330(8) Uani 1 1 d . . . . .
H22C H 0.9612 0.5597 0.8222 0.040 Uiso 1 1 calc R . . . .
H22D H 0.7965 0.5973 0.8456 0.040 Uiso 1 1 calc R . . . .
C24 C 0.9962(5) 0.51926(17) 0.89730(12) 0.0356(8) Uani 1 1 d . . . . .
H24C H 1.0051 0.5609 0.9060 0.043 Uiso 1 1 calc R . . . .
H24D H 1.1166 0.5101 0.8812 0.043 Uiso 1 1 calc R . . . .
C4 C 0.7953(5) 0.66438(16) 0.50193(11) 0.0297(7) Uani 1 1 d . . . . .
H4A H 0.7643 0.7035 0.4900 0.036 Uiso 1 1 calc R . . . .
H4B H 0.6754 0.6398 0.4999 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7318(5) 0.65231(16) 0.57780(11) 0.0323(8) Uani 1 1 d . . . . .
H6 H 0.6089 0.6365 0.5692 0.039 Uiso 1 1 calc R . . . .
C16 C 0.8938(5) 0.62710(16) 0.75827(11) 0.0305(7) Uani 1 1 d . . . . .
H16C H 0.9152 0.6580 0.7796 0.037 Uiso 1 1 calc R . . . .
H16D H 1.0009 0.5977 0.7606 0.037 Uiso 1 1 calc R . . . .
C23 C 0.8201(6) 0.51277(17) 0.86850(12) 0.0351(8) Uani 1 1 d . . . . .
H23C H 0.6974 0.5177 0.8848 0.042 Uiso 1 1 calc R . . . .
H23D H 0.8197 0.4728 0.8563 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3528(5) 0.57461(19) 0.66557(12) 0.0407(9) Uani 1 1 d . . . . .
H11C H 0.4162 0.5410 0.6512 0.049 Uiso 1 1 calc R . . . .
H11D H 0.2085 0.5703 0.6624 0.049 Uiso 1 1 calc R . . . .
C10 C 1.0467(5) 0.69871(15) 0.55453(11) 0.0299(7) Uani 1 1 d . . . . .
C1 C 1.2103(5) 0.67315(16) 0.52776(12) 0.0322(8) Uani 1 1 d . . . . .
H1A H 1.2426 0.6331 0.5378 0.039 Uiso 1 1 calc R . . . .
H1B H 1.3297 0.6978 0.5306 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4186(5) 0.6319(2) 0.64475(12) 0.0387(9) Uani 1 1 d . . . . .
H9B H 0.3946 0.6294 0.6143 0.046 Uiso 1 1 calc R . . . .
H9C H 0.3397 0.6649 0.6559 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4055(5) 0.57269(16) 0.71230(11) 0.0320(8) Uani 1 1 d . . . . .
H12C H 0.3289 0.6030 0.7274 0.038 Uiso 1 1 calc R . . . .
H12D H 0.3691 0.5338 0.7239 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8300(6) 0.49778(17) 0.96636(12) 0.0404(9) Uani 1 1 d . . . . .
H26D H 0.7029 0.4921 0.9525 0.061 Uiso 1 1 calc GR . . . .
H26E H 0.8445 0.5391 0.9744 0.061 Uiso 1 1 calc GR . . . .
H26F H 0.8361 0.4730 0.9914 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.4733(5) 0.53919(19) 0.81410(13) 0.0406(9) Uani 1 1 d . . . . .
H21D H 0.4343 0.5741 0.8300 0.061 Uiso 1 1 calc GR . . . .
H21E H 0.4691 0.5046 0.8323 0.061 Uiso 1 1 calc GR . . . .
H21F H 0.3823 0.5336 0.7907 0.061 Uiso 1 1 calc GR . . . .
C19 C 1.0772(6) 0.74227(17) 0.58109(12) 0.0401(9) Uani 1 1 d . . . . .
H19D H 0.9707 0.7577 0.5969 0.048 Uiso 1 1 calc R . . . .
H19E H 1.2057 0.7581 0.5844 0.048 Uiso 1 1 calc R . . . .
C27 C 1.1921(6) 0.48569(18) 0.95883(14) 0.0447(10) Uani 1 1 d . . . . .
H27D H 1.1905 0.4612 0.9840 0.067 Uiso 1 1 calc GR . . . .
H27E H 1.2159 0.5268 0.9666 0.067 Uiso 1 1 calc GR . . . .
H27F H 1.2971 0.4722 0.9401 0.067 Uiso 1 1 calc GR . . . .
O3 O 0.7844(4) 0.11360(14) 0.12232(8) 0.0441(7) Uani 1 1 d . . . . .
H3 H 0.8823 0.1198 0.1069 0.066 Uiso 1 1 calc GR . . . .
C14A C 1.0680(5) 0.27034(16) 0.33697(11) 0.0303(7) Uani 1 1 d . . . . .
H14A H 0.9940 0.3048 0.3255 0.036 Uiso 1 1 calc R . . . .
C8A C 1.0819(5) 0.22588(16) 0.30142(11) 0.0304(7) Uani 1 1 d . . . . .
H8A H 1.1507 0.1898 0.3118 0.037 Uiso 1 1 calc R . . . .
C13A C 0.9532(5) 0.25000(16) 0.37558(11) 0.0310(7) Uani 1 1 d . . . . .
C9A C 0.8726(5) 0.20904(15) 0.28733(11) 0.0280(7) Uani 1 1 d . . . . .
H9A H 0.8135 0.2456 0.2753 0.034 Uiso 1 1 calc R . . . .
C10A C 0.8718(5) 0.16272(15) 0.25155(11) 0.0287(7) Uani 1 1 d . . . . .
C6A C 1.1634(5) 0.21883(18) 0.22466(12) 0.0354(8) Uani 1 1 d . . . . .
H6A H 1.2498 0.2272 0.2021 0.042 Uiso 1 1 calc R . . . .
C3A C 0.7993(5) 0.14897(17) 0.15894(12) 0.0351(8) Uani 1 1 d . . . . .
H3A H 0.7643 0.1904 0.1517 0.042 Uiso 1 1 calc R . . . .
C5A C 1.0227(5) 0.17941(16) 0.21803(11) 0.0310(8) Uani 1 1 d . . . . .
C7A C 1.1976(5) 0.25123(18) 0.26463(12) 0.0355(8) Uani 1 1 d . . . . .
H7AA H 1.1598 0.2929 0.2608 0.043 Uiso 1 1 calc R . . . .
H7AB H 1.3398 0.2501 0.2713 0.043 Uiso 1 1 calc R . . . .
C11A C 0.7424(6) 0.19202(18) 0.32451(12) 0.0390(9) Uani 1 1 d . . . . .
H11A H 0.7869 0.1535 0.3354 0.047 Uiso 1 1 calc R . . . .
H11B H 0.6053 0.1872 0.3146 0.047 Uiso 1 1 calc R . . . .
C1A C 0.6667(5) 0.16132(18) 0.23120(12) 0.0370(8) Uani 1 1 d . . . . .
H1AA H 0.5722 0.1444 0.2514 0.044 Uiso 1 1 calc R . . . .
H1AB H 0.6251 0.2022 0.2255 0.044 Uiso 1 1 calc R . . . .
C12A C 0.7441(5) 0.23692(17) 0.36046(12) 0.0360(8) Uani 1 1 d . . . . .
H12A H 0.6818 0.2739 0.3509 0.043 Uiso 1 1 calc R . . . .
H12B H 0.6654 0.2214 0.3840 0.043 Uiso 1 1 calc R . . . .
C4A C 1.0079(5) 0.14770(18) 0.17701(12) 0.0365(8) Uani 1 1 d . . . . .
H4AA H 1.0491 0.1063 0.1809 0.044 Uiso 1 1 calc R . . . .
H4AB H 1.0996 0.1661 0.1568 0.044 Uiso 1 1 calc R . . . .
C2A C 0.6538(5) 0.12615(18) 0.19049(13) 0.0385(9) Uani 1 1 d . . . . .
H2AA H 0.6813 0.0842 0.1963 0.046 Uiso 1 1 calc R . . . .
H2AB H 0.5189 0.1291 0.1790 0.046 Uiso 1 1 calc R . . . .
C17A C 0.9802(5) 0.30499(16) 0.40414(12) 0.0314(8) Uani 1 1 d . . . . .
H17A H 0.9005 0.3372 0.3913 0.038 Uiso 1 1 calc R . . . .
C22A C 0.9917(6) 0.35711(18) 0.47366(13) 0.0410(9) Uani 1 1 d . . . . .
H22A H 1.1374 0.3578 0.4726 0.049 Uiso 1 1 calc R . . . .
H22B H 0.9437 0.3923 0.4586 0.049 Uiso 1 1 calc R . . . .
C19A C 0.9239(8) 0.10097(17) 0.26830(14) 0.0490(10) Uani 1 1 d . . . . .
H19A H 1.0427 0.1034 0.2856 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.9476 0.0743 0.2448 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.8144 0.0860 0.2852 0.074 Uiso 1 1 calc GR . . . .
C18A C 1.0427(8) 0.19594(19) 0.39644(14) 0.0518(11) Uani 1 1 d . . . . .
H18A H 1.0553 0.1643 0.3759 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.9572 0.1830 0.4193 0.078 Uiso 1 1 calc GR . . . .
H18C H 1.1731 0.2058 0.4075 0.078 Uiso 1 1 calc GR . . . .
C20A C 0.9195(7) 0.30212(18) 0.45025(13) 0.0425(9) Uani 1 1 d . . . . .
H20A H 0.9813 0.2666 0.4632 0.051 Uiso 1 1 calc R . . . .
C16A C 1.1985(6) 0.3213(2) 0.39707(14) 0.0488(11) Uani 1 1 d . . . . .
H16A H 1.2148 0.3646 0.3968 0.059 Uiso 1 1 calc R . . . .
H16B H 1.2813 0.3049 0.4197 0.059 Uiso 1 1 calc R . . . .
C23A C 0.9289(7) 0.3620(2) 0.51879(14) 0.0521(11) Uani 1 1 d . . . . .
H23A H 0.9536 0.3240 0.5330 0.063 Uiso 1 1 calc R . . . .
H23B H 0.7856 0.3698 0.5199 0.063 Uiso 1 1 calc R . . . .
C15A C 1.2593(6) 0.2950(2) 0.35459(14) 0.0526(12) Uani 1 1 d . . . . .
H15A H 1.3141 0.3257 0.3360 0.063 Uiso 1 1 calc R . . . .
H15B H 1.3586 0.2636 0.3583 0.063 Uiso 1 1 calc R . . . .
C24A C 1.0382(8) 0.4110(2) 0.54229(17) 0.0648(14) Uani 1 1 d . . . . .
H24A H 1.1798 0.4008 0.5434 0.078 Uiso 1 1 calc R . . . .
H24B H 1.0257 0.4479 0.5261 0.078 Uiso 1 1 calc R . . . .
C21A C 0.6957(9) 0.2973(3) 0.45465(18) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.6347 0.3345 0.4463 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.6621 0.2888 0.4838 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.6471 0.2656 0.4367 0.139 Uiso 1 1 calc GR . . . .
C25A C 0.9675(9) 0.4221(2) 0.58567(17) 0.0657(14) Uani 1 1 d . . . . .
H25A H 0.9564 0.3835 0.6005 0.079 Uiso 1 1 calc R . . . .
C26A C 0.7651(9) 0.4515(3) 0.5854(2) 0.0805(18) Uani 1 1 d . . . . .
H26A H 0.7770 0.4913 0.5739 0.121 Uiso 1 1 calc GR . . . .
H26B H 0.7142 0.4536 0.6140 0.121 Uiso 1 1 calc GR . . . .
H26C H 0.6746 0.4285 0.5681 0.121 Uiso 1 1 calc GR . . . .
C27A C 1.1156(11) 0.4605(4) 0.6090(2) 0.099(2) Uani 1 1 d . . . . .
H27A H 1.2413 0.4396 0.6113 0.149 Uiso 1 1 calc GR . . . .
H27B H 1.0651 0.4693 0.6369 0.149 Uiso 1 1 calc GR . . . .
H27C H 1.1355 0.4973 0.5935 0.149 Uiso 1 1 calc GR . . . .
H1 H 1.061(8) 0.410(2) 0.9077(17) 0.064(15) Uiso 1 1 d . . . . .


_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 C25 1.449(4) . ?
O1 H1 0.93(6) . ?
O2 H2 0.8401 . ?
O2 C3 1.425(4) . ?
C5 C4 1.513(5) . ?
C5 C6 1.342(5) . ?
C5 C10 1.481(5) . ?
C25 C24 1.535(5) . ?
C25 C26 1.519(5) . ?
C25 C27 1.517(5) . ?
C17 H17 1.0000 . ?
C17 C13 1.550(5) . ?
C17 C20 1.542(5) . ?
C17 C16 1.557(4) . ?
C13 C14 1.558(5) . ?
C13 C18 1.541(5) . ?
C13 C12 1.529(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.338(5) . ?
C7 C6 1.456(5) . ?
C14 H14 1.0000 . ?
C14 C8 1.500(5) . ?
C14 C15 1.526(4) . ?
C8 C9 1.513(5) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.549(5) . ?
C3 H3B 1.0000 . ?
C3 C2 1.509(5) . ?
C3 C4 1.532(5) . ?
C20 H20 1.0000 . ?
C20 C22 1.528(5) . ?
C20 C21 1.537(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.534(5) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.526(5) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C23 1.517(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6 0.9500 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C9 1.530(6) . ?
C11 C12 1.539(5) . ?
C10 C1 1.519(5) . ?
C10 C19 1.322(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C19 H19D 0.9500 . ?
C19 H19E 0.9500 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
O3 H3 0.8400 . ?
O3 C3A 1.426(5) . ?
C14A H14A 1.0000 . ?
C14A C8A 1.526(5) . ?
C14A C13A 1.533(5) . ?
C14A C15A 1.524(5) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.540(5) . ?
C8A C7A 1.529(5) . ?
C13A C12A 1.530(5) . ?
C13A C17A 1.560(5) . ?
C13A C18A 1.526(5) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.557(5) . ?
C9A C11A 1.533(5) . ?
C10A C5A 1.532(5) . ?
C10A C1A 1.538(5) . ?
C10A C19A 1.544(5) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.328(5) . ?
C6A C7A 1.495(5) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.531(5) . ?
C3A C2A 1.505(5) . ?
C5A C4A 1.502(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.539(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.532(5) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C20A 1.534(5) . ?
C17A C16A 1.545(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C20A 1.539(5) . ?
C22A C23A 1.511(6) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C20A H20A 1.0000 . ?
C20A C21A 1.530(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C15A 1.542(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.537(6) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.491(7) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.529(9) . ?
C25A C27A 1.527(8) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 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
C25 O1 H1 105(3) . . ?
C3 O2 H2 109.5 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 C10 124.4(3) . . ?
C10 C5 C4 114.8(3) . . ?
O1 C25 C24 109.9(3) . . ?
O1 C25 C26 105.5(3) . . ?
O1 C25 C27 109.8(3) . . ?
C26 C25 C24 111.9(3) . . ?
C27 C25 C24 109.8(3) . . ?
C27 C25 C26 109.9(3) . . ?
C13 C17 H17 106.3 . . ?
C13 C17 C16 102.5(3) . . ?
C20 C17 H17 106.3 . . ?
C20 C17 C13 118.7(3) . . ?
C20 C17 C16 115.7(3) . . ?
C16 C17 H17 106.3 . . ?
C17 C13 C14 99.2(3) . . ?
C18 C13 C17 110.9(3) . . ?
C18 C13 C14 110.4(3) . . ?
C12 C13 C17 116.4(3) . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 C18 110.9(3) . . ?
C8 C7 H7 117.1 . . ?
C8 C7 C6 125.8(3) . . ?
C6 C7 H7 117.1 . . ?
C13 C14 H14 106.2 . . ?
C8 C14 C13 112.5(3) . . ?
C8 C14 H14 106.2 . . ?
C8 C14 C15 121.2(3) . . ?
C15 C14 C13 103.7(3) . . ?
C15 C14 H14 106.2 . . ?
C7 C8 C14 123.8(3) . . ?
C7 C8 C9 124.8(3) . . ?
C14 C8 C9 111.4(3) . . ?
C14 C15 H15C 110.9 . . ?
C14 C15 H15D 110.9 . . ?
C14 C15 C16 104.3(3) . . ?
H15C C15 H15D 108.9 . . ?
C16 C15 H15C 110.9 . . ?
C16 C15 H15D 110.9 . . ?
O2 C3 H3B 108.8 . . ?
O2 C3 C2 108.9(3) . . ?
O2 C3 C4 111.0(3) . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 110.5(3) . . ?
C4 C3 H3B 108.8 . . ?
C17 C20 H20 107.9 . . ?
C22 C20 C17 112.3(3) . . ?
C22 C20 H20 107.9 . . ?
C22 C20 C21 110.0(3) . . ?
C21 C20 C17 110.6(3) . . ?
C21 C20 H20 107.9 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 C1 110.7(3) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C13 C18 H18D 109.5 . . ?
C13 C18 H18E 109.5 . . ?
C13 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C20 C22 H22C 108.4 . . ?
C20 C22 H22D 108.4 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 C20 115.7(3) . . ?
C23 C22 H22C 108.4 . . ?
C23 C22 H22D 108.4 . . ?
C25 C24 H24C 108.2 . . ?
C25 C24 H24D 108.2 . . ?
H24C C24 H24D 107.4 . . ?
C23 C24 C25 116.2(3) . . ?
C23 C24 H24C 108.2 . . ?
C23 C24 H24D 108.2 . . ?
C5 C4 C3 111.5(3) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C6 C7 127.3(3) . . ?
C5 C6 H6 116.3 . . ?
C7 C6 H6 116.3 . . ?
C17 C16 H16C 110.5 . . ?
C17 C16 H16D 110.5 . . ?
C15 C16 C17 106.4(3) . . ?
C15 C16 H16C 110.5 . . ?
C15 C16 H16D 110.5 . . ?
H16C C16 H16D 108.6 . . ?
C22 C23 H23C 109.4 . . ?
C22 C23 H23D 109.4 . . ?
C24 C23 C22 111.2(3) . . ?
C24 C23 H23C 109.4 . . ?
C24 C23 H23D 109.4 . . ?
H23C C23 H23D 108.0 . . ?
H11C C11 H11D 107.9 . . ?
C9 C11 H11C 109.1 . . ?
C9 C11 H11D 109.1 . . ?
C9 C11 C12 112.3(3) . . ?
C12 C11 H11C 109.1 . . ?
C12 C11 H11D 109.1 . . ?
C5 C10 C1 113.8(3) . . ?
C19 C10 C5 123.8(3) . . ?
C19 C10 C1 122.4(3) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C10 C1 C2 111.4(3) . . ?
C10 C1 H1A 109.3 . . ?
C10 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C8 C9 C11 111.4(3) . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 H9C 109.4 . . ?
C11 C9 H9B 109.4 . . ?
C11 C9 H9C 109.4 . . ?
H9B C9 H9C 108.0 . . ?
C13 C12 C11 111.4(3) . . ?
C13 C12 H12C 109.4 . . ?
C13 C12 H12D 109.4 . . ?
C11 C12 H12C 109.4 . . ?
C11 C12 H12D 109.4 . . ?
H12C C12 H12D 108.0 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C10 C19 H19D 120.0 . . ?
C10 C19 H19E 120.0 . . ?
H19D C19 H19E 120.0 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C3A O3 H3 109.5 . . ?
C8A C14A H14A 106.0 . . ?
C8A C14A C13A 115.7(3) . . ?
C13A C14A H14A 106.0 . . ?
C15A C14A H14A 106.0 . . ?
C15A C14A C8A 117.9(3) . . ?
C15A C14A C13A 104.3(3) . . ?
C14A C8A H8A 108.9 . . ?
C14A C8A C9A 109.1(3) . . ?
C14A C8A C7A 110.9(3) . . ?
C9A C8A H8A 108.9 . . ?
C7A C8A H8A 108.9 . . ?
C7A C8A C9A 110.0(3) . . ?
C14A C13A C17A 99.9(3) . . ?
C12A C13A C14A 106.0(3) . . ?
C12A C13A C17A 116.8(3) . . ?
C18A C13A C14A 113.2(3) . . ?
C18A C13A C12A 110.6(3) . . ?
C18A C13A C17A 110.0(3) . . ?
C8A C9A H9A 106.1 . . ?
C8A C9A C10A 112.8(3) . . ?
C10A C9A H9A 106.1 . . ?
C11A C9A C8A 111.6(3) . . ?
C11A C9A H9A 106.1 . . ?
C11A C9A C10A 113.5(3) . . ?
C5A C10A C9A 110.2(3) . . ?
C5A C10A C1A 108.3(3) . . ?
C5A C10A C19A 108.4(3) . . ?
C1A C10A C9A 109.2(3) . . ?
C1A C10A C19A 109.6(3) . . ?
C19A C10A C9A 111.0(3) . . ?
C5A C6A H6A 117.2 . . ?
C5A C6A C7A 125.6(3) . . ?
C7A C6A H6A 117.2 . . ?
O3 C3A H3A 109.0 . . ?
O3 C3A C4A 111.5(3) . . ?
O3 C3A C2A 108.1(3) . . ?
C4A C3A H3A 109.0 . . ?
C2A C3A H3A 109.0 . . ?
C2A C3A C4A 110.3(3) . . ?
C6A C5A C10A 122.5(3) . . ?
C6A C5A C4A 120.8(3) . . ?
C4A C5A C10A 116.7(3) . . ?
C8A C7A H7AA 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
C6A C7A C8A 113.2(3) . . ?
C6A C7A H7AA 108.9 . . ?
C6A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
C9A C11A H11A 108.7 . . ?
C9A C11A H11B 108.7 . . ?
C9A C11A C12A 114.2(3) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C10A C1A H1AA 108.5 . . ?
C10A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C2A C1A C10A 115.0(3) . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
C13A C12A C11A 111.9(3) . . ?
C13A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C11A C12A H12A 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C3A C4A H4AA 109.1 . . ?
C3A C4A H4AB 109.1 . . ?
C5A C4A C3A 112.5(3) . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
C3A C2A C1A 110.7(3) . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C13A C17A H17A 106.4 . . ?
C20A C17A C13A 119.9(3) . . ?
C20A C17A H17A 106.4 . . ?
C20A C17A C16A 114.1(3) . . ?
C16A C17A C13A 102.7(3) . . ?
C16A C17A H17A 106.4 . . ?
H22A C22A H22B 107.4 . . ?
C20A C22A H22A 108.3 . . ?
C20A C22A H22B 108.3 . . ?
C23A C22A H22A 108.3 . . ?
C23A C22A H22B 108.3 . . ?
C23A C22A C20A 115.9(3) . . ?
C10A C19A H19A 109.5 . . ?
C10A C19A H19B 109.5 . . ?
C10A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C20A C22A 110.4(3) . . ?
C17A C20A H20A 108.7 . . ?
C22A C20A H20A 108.7 . . ?
C21A C20A C17A 111.0(4) . . ?
C21A C20A C22A 109.2(4) . . ?
C21A C20A H20A 108.7 . . ?
C17A C16A H16A 110.3 . . ?
C17A C16A H16B 110.3 . . ?
H16A C16A H16B 108.6 . . ?
C15A C16A C17A 107.0(3) . . ?
C15A C16A H16A 110.3 . . ?
C15A C16A H16B 110.3 . . ?
C22A C23A H23A 109.1 . . ?
C22A C23A H23B 109.1 . . ?
C22A C23A C24A 112.7(4) . . ?
H23A C23A H23B 107.8 . . ?
C24A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C14A C15A C16A 104.0(3) . . ?
C14A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C16A C15A H15A 111.0 . . ?
C16A C15A H15B 111.0 . . ?
H15A C15A H15B 109.0 . . ?
C23A C24A H24A 108.5 . . ?
C23A C24A H24B 108.5 . . ?
H24A C24A H24B 107.5 . . ?
C25A C24A C23A 115.0(4) . . ?
C25A C24A H24A 108.5 . . ?
C25A C24A H24B 108.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C24A C25A H25A 108.6 . . ?
C24A C25A C26A 111.0(5) . . ?
C24A C25A C27A 109.8(5) . . ?
C26A C25A H25A 108.6 . . ?
C27A C25A H25A 108.6 . . ?
C27A C25A C26A 110.1(5) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.84 1.97 2.804(3) 173.6 2_664
O1 H1 O3 0.93(6) 1.88(6) 2.803(4) 173(5) 3_556

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 C25 C24 C23 51.0(4) . . . . ?
O2 C3 C2 C1 -179.2(3) . . . . ?
O2 C3 C4 C5 -175.8(3) . . . . ?
C5 C10 C1 C2 49.4(4) . . . . ?
C25 C24 C23 C22 173.1(3) . . . . ?
C17 C13 C14 C8 -179.5(3) . . . . ?
C17 C13 C14 C15 47.8(3) . . . . ?
C17 C13 C12 C11 166.0(3) . . . . ?
C17 C20 C22 C23 176.6(3) . . . . ?
C13 C17 C20 C22 155.7(3) . . . . ?
C13 C17 C20 C21 -81.0(4) . . . . ?
C13 C17 C16 C15 25.9(3) . . . . ?
C13 C14 C8 C7 -121.8(4) . . . . ?
C13 C14 C8 C9 57.5(4) . . . . ?
C13 C14 C15 C16 -32.0(3) . . . . ?
C7 C8 C9 C11 125.2(4) . . . . ?
C14 C13 C12 C11 55.3(4) . . . . ?
C14 C8 C9 C11 -54.1(4) . . . . ?
C14 C15 C16 C17 3.7(4) . . . . ?
C8 C7 C6 C5 167.6(4) . . . . ?
C8 C14 C15 C16 -159.4(3) . . . . ?
C15 C14 C8 C7 1.6(5) . . . . ?
C15 C14 C8 C9 -179.1(3) . . . . ?
C3 C2 C1 C10 -55.6(4) . . . . ?
C20 C17 C13 C14 -173.2(3) . . . . ?
C20 C17 C13 C18 -57.1(4) . . . . ?
C20 C17 C13 C12 70.9(4) . . . . ?
C20 C17 C16 C15 156.6(3) . . . . ?
C20 C22 C23 C24 166.7(3) . . . . ?
C2 C3 C4 C5 -54.9(4) . . . . ?
C18 C13 C14 C8 64.0(4) . . . . ?
C18 C13 C14 C15 -68.7(3) . . . . ?
C18 C13 C12 C11 -66.0(4) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C4 C5 C10 C1 -47.0(4) . . . . ?
C4 C5 C10 C19 131.8(4) . . . . ?
C4 C3 C2 C1 58.6(4) . . . . ?
C6 C5 C4 C3 -129.6(3) . . . . ?
C6 C5 C10 C1 131.8(4) . . . . ?
C6 C5 C10 C19 -49.4(5) . . . . ?
C6 C7 C8 C14 177.4(3) . . . . ?
C6 C7 C8 C9 -1.8(6) . . . . ?
C16 C17 C13 C14 -44.3(3) . . . . ?
C16 C17 C13 C18 71.8(3) . . . . ?
C16 C17 C13 C12 -160.2(3) . . . . ?
C16 C17 C20 C22 33.2(4) . . . . ?
C16 C17 C20 C21 156.4(3) . . . . ?
C10 C5 C4 C3 49.3(4) . . . . ?
C10 C5 C6 C7 -1.8(6) . . . . ?
C9 C11 C12 C13 -54.9(4) . . . . ?
C12 C13 C14 C8 -57.6(3) . . . . ?
C12 C13 C14 C15 169.7(3) . . . . ?
C12 C11 C9 C8 53.1(4) . . . . ?
C26 C25 C24 C23 -65.8(4) . . . . ?
C21 C20 C22 C23 52.9(4) . . . . ?
C19 C10 C1 C2 -129.4(4) . . . . ?
C27 C25 C24 C23 171.9(3) . . . . ?
O3 C3A C4A C5A -174.0(3) . . . . ?
O3 C3A C2A C1A 178.3(3) . . . . ?
C14A C8A C9A C10A -178.9(3) . . . . ?
C14A C8A C9A C11A -49.7(4) . . . . ?
C14A C8A C7A C6A -161.7(3) . . . . ?
C14A C13A C12A C11A 55.8(4) . . . . ?
C14A C13A C17A C20A -169.6(3) . . . . ?
C14A C13A C17A C16A -41.8(3) . . . . ?
C8A C14A C13A C12A -60.5(4) . . . . ?
C8A C14A C13A C17A 177.8(3) . . . . ?
C8A C14A C13A C18A 60.9(4) . . . . ?
C8A C14A C15A C16A -162.7(4) . . . . ?
C8A C9A C10A C5A -45.4(4) . . . . ?
C8A C9A C10A C1A -164.2(3) . . . . ?
C8A C9A C10A C19A 74.8(4) . . . . ?
C8A C9A C11A C12A 50.3(4) . . . . ?
C13A C14A C8A C9A 58.1(4) . . . . ?
C13A C14A C8A C7A 179.4(3) . . . . ?
C13A C14A C15A C16A -32.9(5) . . . . ?
C13A C17A C20A C22A 170.3(3) . . . . ?
C13A C17A C20A C21A -68.4(5) . . . . ?
C13A C17A C16A C15A 22.7(4) . . . . ?
C9A C8A C7A C6A -41.0(4) . . . . ?
C9A C10A C5A C6A 15.5(5) . . . . ?
C9A C10A C5A C4A -166.1(3) . . . . ?
C9A C10A C1A C2A 169.3(3) . . . . ?
C9A C11A C12A C13A -54.5(5) . . . . ?
C10A C9A C11A C12A 179.1(3) . . . . ?
C10A C5A C4A C3A 50.8(4) . . . . ?
C10A C1A C2A C3A -56.6(5) . . . . ?
C6A C5A C4A C3A -130.7(4) . . . . ?
C5A C10A C1A C2A 49.2(4) . . . . ?
C5A C6A C7A C8A 12.3(5) . . . . ?
C7A C8A C9A C10A 59.3(4) . . . . ?
C7A C8A C9A C11A -171.6(3) . . . . ?
C7A C6A C5A C10A 1.0(6) . . . . ?
C7A C6A C5A C4A -177.4(3) . . . . ?
C11A C9A C10A C5A -173.5(3) . . . . ?
C11A C9A C10A C1A 67.6(4) . . . . ?
C11A C9A C10A C19A -53.4(4) . . . . ?
C1A C10A C5A C6A 134.9(4) . . . . ?
C1A C10A C5A C4A -46.7(4) . . . . ?
C12A C13A C17A C20A 76.8(4) . . . . ?
C12A C13A C17A C16A -155.5(3) . . . . ?
C4A C3A C2A C1A 56.2(4) . . . . ?
C2A C3A C4A C5A -53.9(4) . . . . ?
C17A C13A C12A C11A 165.9(3) . . . . ?
C17A C16A C15A C14A 5.7(5) . . . . ?
C22A C23A C24A C25A 173.9(5) . . . . ?
C19A C10A C5A C6A -106.3(4) . . . . ?
C19A C10A C5A C4A 72.2(4) . . . . ?
C19A C10A C1A C2A -68.8(4) . . . . ?
C18A C13A C12A C11A -67.3(4) . . . . ?
C18A C13A C17A C20A -50.4(5) . . . . ?
C18A C13A C17A C16A 77.4(4) . . . . ?
C20A C17A C16A C15A 154.0(4) . . . . ?
C20A C22A C23A C24A 168.8(4) . . . . ?
C16A C17A C20A C22A 48.0(5) . . . . ?
C16A C17A C20A C21A 169.3(4) . . . . ?
C23A C22A C20A C17A 175.7(4) . . . . ?
C23A C22A C20A C21A 53.4(6) . . . . ?
C23A C24A C25A C26A -71.4(6) . . . . ?
C23A C24A C25A C27A 166.7(5) . . . . ?
C15A C14A C8A C9A -177.5(4) . . . . ?
C15A C14A C8A C7A -56.2(5) . . . . ?
C15A C14A C13A C12A 168.4(3) . . . . ?
C15A C14A C13A C17A 46.7(4) . . . . ?
C15A C14A C13A C18A -70.2(4) . . . . ?

_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_BD
_database_code_depnum_ccdc_archive 'CCDC 1977142'
loop_
_audit_author_name
_audit_author_address
'Jian-Rong Wang'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 O2, C27 H48 O'
_chemical_formula_sum            'C54 H92 O3'
_chemical_formula_weight         789.27
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.9042(8)
_cell_length_b                   22.803(3)
_cell_length_c                   31.694(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4989.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.295
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1389 before and 0.1054 after correction. The Ratio of minimum to maximum transmission is 0.6116. 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    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18790
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                5945
_reflns_number_total             9809
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.351
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.011
_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)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 3(2)
 -2(2)
2. 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
3. Restrained distances
 O3-H3 = O2-H2 = O1-H1
 0.86 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C3A(H3A), C3(H3B), C5A(H5A), C8A(H8A), C9A(H9A), C14(H14), C14A(H14A),
 C17A(H17A), C17(H17), C20(H20), C20A(H20A), C25A(H25A)
4.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1(H1A,H1B), C2(H2A,H2B), C2A(H2AA,H2AB), C4(H4A,H4B),
 C4A(H4AA,H4AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C9(H9B,H9C), C11(H11C,H11D),
 C11A(H11A,H11B), C12(H12C,H12D), C12A(H12A,H12B), C15A(H15A,H15B), C15(H15C,
 H15D), C16(H16C,H16D), C16A(H16A,H16B), C22(H22C,H22D), C22A(H22A,H22B),
 C23(H23C,H23D), C23A(H23A,H23B), C24(H24C,H24D), C24A(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
4.d X=CH2 refined with riding coordinates:
 C19(H19D,H19E)
4.e Idealised Me refined as rotating group:
 C18(H18D,H18E,H18F), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C21(H21D,
 H21E,H21F), C21A(H21A,H21B,H21C), C26A(H26A,H26B,H26C), C26(H26D,H26E,H26F),
 C27(H27D,H27E,H27F), C27A(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.4622(5) 0.57963(13) 0.07115(11) 0.0336(8) Uani 1 1 d D . . . .
H1 H 0.558(6) 0.588(2) 0.0870(14) 0.047(17) Uiso 1 1 d D . . . .
O2 O 0.4097(5) 0.36830(15) 0.56585(10) 0.0355(8) Uani 1 1 d D . . . .
H2 H 0.298(5) 0.386(2) 0.568(2) 0.08(2) Uiso 1 1 d D . . . .
O3 O 0.2143(6) 0.10931(16) 0.37862(12) 0.0494(10) Uani 1 1 d D . . . .
H3 H 0.125(8) 0.114(3) 0.3992(16) 0.09(2) Uiso 1 1 d D . . . .
C1A C 0.3186(7) 0.1531(2) 0.26660(15) 0.0357(11) Uani 1 1 d . . . . .
H1AA H 0.380060 0.191844 0.270901 0.043 Uiso 1 1 calc R . . . .
H1AB H 0.394535 0.132002 0.244863 0.043 Uiso 1 1 calc R . . . .
C1 C 0.7020(7) 0.3268(2) 0.47060(14) 0.0340(11) Uani 1 1 d . . . . .
H1A H 0.733627 0.366431 0.459872 0.041 Uiso 1 1 calc R . . . .
H1B H 0.819531 0.302175 0.468029 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6434(7) 0.3310(2) 0.51710(14) 0.0324(11) Uani 1 1 d . . . . .
H2A H 0.628073 0.291084 0.528910 0.039 Uiso 1 1 calc R . . . .
H2B H 0.746606 0.351224 0.533180 0.039 Uiso 1 1 calc R . . . .
C2A C 0.3295(7) 0.1185(2) 0.30805(15) 0.0392(12) Uani 1 1 d . . . . .
H2AA H 0.286760 0.077632 0.302964 0.047 Uiso 1 1 calc R . . . .
H2AB H 0.465563 0.117259 0.317863 0.047 Uiso 1 1 calc R . . . .
C3A C 0.2056(7) 0.1452(2) 0.34171(15) 0.0361(11) Uani 1 1 d . . . . .
H3A H 0.259686 0.184705 0.348851 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4557(7) 0.3643(2) 0.52173(14) 0.0307(11) Uani 1 1 d . . . . .
H3B H 0.473825 0.404795 0.510295 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2942(7) 0.3346(2) 0.49751(14) 0.0315(10) Uani 1 1 d . . . . .
H4A H 0.174909 0.358542 0.499601 0.038 Uiso 1 1 calc R . . . .
H4B H 0.267260 0.295785 0.510183 0.038 Uiso 1 1 calc R . . . .
C4A C -0.0012(7) 0.1532(2) 0.32643(15) 0.0364(11) Uani 1 1 d . . . . .
H4AA H -0.078252 0.173047 0.348588 0.044 Uiso 1 1 calc R . . . .
H4AB H -0.060107 0.114363 0.321054 0.044 Uiso 1 1 calc R . . . .
C5A C -0.0065(7) 0.18968(19) 0.28606(14) 0.0305(11) Uani 1 1 d . . . . .
H5A H 0.056624 0.227952 0.292985 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3482(7) 0.32689(18) 0.45141(14) 0.0296(10) Uani 1 1 d . . . . .
C6 C 0.2282(7) 0.34485(19) 0.42107(14) 0.0342(11) Uani 1 1 d . . . . .
H6 H 0.106397 0.359732 0.430001 0.041 Uiso 1 1 calc R . . . .
C6A C -0.2102(7) 0.2040(2) 0.27232(16) 0.0404(12) Uani 1 1 d . . . . .
H6AA H -0.280146 0.222666 0.296068 0.048 Uiso 1 1 calc R . . . .
H6AB H -0.278712 0.167236 0.265083 0.048 Uiso 1 1 calc R . . . .
C7A C -0.2142(7) 0.2449(2) 0.23443(15) 0.0407(12) Uani 1 1 d . . . . .
H7AA H -0.166369 0.284013 0.243192 0.049 Uiso 1 1 calc R . . . .
H7AB H -0.349755 0.249570 0.224844 0.049 Uiso 1 1 calc R . . . .
C7 C 0.2634(7) 0.34416(19) 0.37552(14) 0.0318(11) Uani 1 1 d . . . . .
H7 H 0.391638 0.335577 0.366589 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1331(7) 0.35440(19) 0.34531(14) 0.0301(10) Uani 1 1 d . . . . .
C8A C -0.0917(6) 0.2230(2) 0.19766(15) 0.0313(11) Uani 1 1 d . . . . .
H8A H -0.154026 0.186915 0.185958 0.038 Uiso 1 1 calc R . . . .
C9A C 0.1145(7) 0.20686(18) 0.21271(14) 0.0280(10) Uani 1 1 d . . . . .
H9A H 0.171101 0.243872 0.224294 0.034 Uiso 1 1 calc R . . . .
C9 C -0.0787(7) 0.3666(2) 0.35264(15) 0.0416(13) Uani 1 1 d . . . . .
H9B H -0.103616 0.368850 0.383363 0.050 Uiso 1 1 calc R . . . .
H9C H -0.156434 0.333838 0.341110 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5415(7) 0.30063(18) 0.44415(14) 0.0308(11) Uani 1 1 d . . . . .
C10A C 0.1131(7) 0.16246(17) 0.25002(14) 0.0281(10) Uani 1 1 d . . . . .
C11 C -0.1424(8) 0.4238(2) 0.33191(15) 0.0414(13) Uani 1 1 d . . . . .
H11C H -0.081163 0.457038 0.346894 0.050 Uiso 1 1 calc R . . . .
H11D H -0.284497 0.427851 0.334893 0.050 Uiso 1 1 calc R . . . .
C11A C 0.2421(8) 0.1899(2) 0.17570(16) 0.0415(13) Uani 1 1 d . . . . .
H11A H 0.197031 0.151757 0.164393 0.050 Uiso 1 1 calc R . . . .
H11B H 0.376329 0.184383 0.185985 0.050 Uiso 1 1 calc R . . . .
C12 C -0.0895(7) 0.4271(2) 0.28520(14) 0.0332(11) Uani 1 1 d . . . . .
H12C H -0.123471 0.466360 0.274136 0.040 Uiso 1 1 calc R . . . .
H12D H -0.165562 0.397603 0.269345 0.040 Uiso 1 1 calc R . . . .
C12A C 0.2440(7) 0.2352(2) 0.13954(15) 0.0393(12) Uani 1 1 d . . . . .
H12A H 0.305833 0.271736 0.149613 0.047 Uiso 1 1 calc R . . . .
H12B H 0.322696 0.219708 0.115914 0.047 Uiso 1 1 calc R . . . .
C13A C 0.0413(7) 0.24906(18) 0.12362(14) 0.0307(11) Uani 1 1 d . . . . .
C13 C 0.1282(7) 0.41580(17) 0.27825(13) 0.0256(10) Uani 1 1 d . . . . .
C14 C 0.1807(7) 0.35665(18) 0.29931(13) 0.0272(10) Uani 1 1 d . . . . .
H14 H 0.096088 0.326609 0.285586 0.033 Uiso 1 1 calc R . . . .
C14A C -0.0763(7) 0.2682(2) 0.16243(15) 0.0323(11) Uani 1 1 d . . . . .
H14A H -0.005887 0.302463 0.174732 0.039 Uiso 1 1 calc R . . . .
C15A C -0.2637(8) 0.2925(3) 0.14400(18) 0.0520(15) Uani 1 1 d . . . . .
H15A H -0.320557 0.322592 0.162783 0.062 Uiso 1 1 calc R . . . .
H15B H -0.359756 0.260856 0.139526 0.062 Uiso 1 1 calc R . . . .
C15 C 0.3855(7) 0.34416(19) 0.28365(14) 0.0315(11) Uani 1 1 d . . . . .
H15C H 0.409522 0.301430 0.281933 0.038 Uiso 1 1 calc R . . . .
H15D H 0.483102 0.362060 0.302554 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3920(7) 0.3726(2) 0.23931(14) 0.0330(11) Uani 1 1 d . . . . .
H16C H 0.498159 0.401658 0.237672 0.040 Uiso 1 1 calc R . . . .
H16D H 0.413346 0.342310 0.217399 0.040 Uiso 1 1 calc R . . . .
C16A C -0.1998(7) 0.3197(2) 0.10144(17) 0.0465(13) Uani 1 1 d . . . . .
H16A H -0.277885 0.303496 0.077995 0.056 Uiso 1 1 calc R . . . .
H16B H -0.217045 0.362824 0.101996 0.056 Uiso 1 1 calc R . . . .
C17A C 0.0151(7) 0.30414(19) 0.09554(15) 0.0328(11) Uani 1 1 d . . . . .
H17A H 0.090837 0.336251 0.109319 0.039 Uiso 1 1 calc R . . . .
C17 C 0.1937(7) 0.40280(17) 0.23286(14) 0.0259(10) Uani 1 1 d . . . . .
H17 H 0.104294 0.371791 0.221986 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2481(7) 0.46581(18) 0.29775(15) 0.0339(11) Uani 1 1 d . . . . .
H18D H 0.240647 0.463557 0.328581 0.051 Uiso 1 1 calc GR . . . .
H18E H 0.196606 0.503614 0.288246 0.051 Uiso 1 1 calc GR . . . .
H18F H 0.383461 0.462093 0.288824 0.051 Uiso 1 1 calc GR . . . .
C18A C -0.0448(10) 0.1955(2) 0.10114(17) 0.0530(16) Uani 1 1 d . . . . .
H18A H -0.045303 0.161949 0.120446 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.033667 0.186129 0.076277 0.079 Uiso 1 1 calc GR . . . .
H18C H -0.177754 0.204270 0.092341 0.079 Uiso 1 1 calc GR . . . .
C19A C 0.0300(9) 0.10285(19) 0.23520(17) 0.0483(14) Uani 1 1 d . . . . .
H19A H -0.101553 0.108555 0.224352 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.026704 0.075503 0.259043 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.112321 0.086753 0.212824 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.5722(9) 0.2568(2) 0.41784(15) 0.0432(13) Uani 1 1 d . . . . .
H19D H 0.467302 0.240429 0.402407 0.052 Uiso 1 1 calc R . . . .
H19E H 0.699221 0.241505 0.414340 0.052 Uiso 1 1 calc R . . . .
C20 C 0.1896(7) 0.45294(19) 0.19980(14) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.230231 0.489955 0.214218 0.035 Uiso 1 1 calc R . . . .
C20A C 0.0784(8) 0.3029(2) 0.04937(16) 0.0402(13) Uani 1 1 d . . . . .
H20A H 0.017558 0.268095 0.035532 0.048 Uiso 1 1 calc R . . . .
C21 C -0.0157(8) 0.4618(2) 0.18295(16) 0.0426(13) Uani 1 1 d . . . . .
H21D H -0.020703 0.497922 0.166202 0.064 Uiso 1 1 calc GR . . . .
H21E H -0.106262 0.464873 0.206659 0.064 Uiso 1 1 calc GR . . . .
H21F H -0.051780 0.428389 0.165190 0.064 Uiso 1 1 calc GR . . . .
C21A C 0.2999(10) 0.2971(3) 0.0455(2) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.362078 0.331474 0.058204 0.130 Uiso 1 1 calc GR . . . .
H21B H 0.335790 0.294615 0.015619 0.130 Uiso 1 1 calc GR . . . .
H21C H 0.342804 0.261588 0.060145 0.130 Uiso 1 1 calc GR . . . .
C22 C 0.3312(7) 0.44143(19) 0.16361(14) 0.0338(11) Uani 1 1 d . . . . .
H22C H 0.464139 0.439858 0.175280 0.041 Uiso 1 1 calc R . . . .
H22D H 0.302204 0.402472 0.151357 0.041 Uiso 1 1 calc R . . . .
C22A C 0.0126(8) 0.3584(2) 0.02565(15) 0.0406(12) Uani 1 1 d . . . . .
H22A H -0.130476 0.360481 0.027229 0.049 Uiso 1 1 calc R . . . .
H22B H 0.064346 0.392935 0.040818 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3263(7) 0.4869(2) 0.12838(15) 0.0366(11) Uani 1 1 d . . . . .
H23C H 0.205418 0.482266 0.111910 0.044 Uiso 1 1 calc R . . . .
H23D H 0.326186 0.526750 0.140854 0.044 Uiso 1 1 calc R . . . .
C23A C 0.0702(9) 0.3634(2) -0.01974(16) 0.0488(14) Uani 1 1 d . . . . .
H23A H 0.042636 0.325657 -0.034026 0.059 Uiso 1 1 calc R . . . .
H23B H 0.211648 0.370193 -0.021306 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4987(8) 0.4806(2) 0.09929(15) 0.0373(12) Uani 1 1 d . . . . .
H24C H 0.506819 0.439107 0.090271 0.045 Uiso 1 1 calc R . . . .
H24D H 0.617299 0.489387 0.115667 0.045 Uiso 1 1 calc R . . . .
C24A C -0.0333(10) 0.4124(3) -0.04335(18) 0.0617(17) Uani 1 1 d . . . . .
H24A H -0.173792 0.403674 -0.043473 0.074 Uiso 1 1 calc R . . . .
H24B H -0.014905 0.449341 -0.027429 0.074 Uiso 1 1 calc R . . . .
C25 C 0.4991(7) 0.51912(18) 0.05972(14) 0.0326(11) Uani 1 1 d . . . . .
C25A C 0.0302(11) 0.4224(3) -0.0879(2) 0.0667(19) Uani 1 1 d . . . . .
H25A H 0.037601 0.383658 -0.102625 0.080 Uiso 1 1 calc R . . . .
C26A C 0.2315(11) 0.4509(3) -0.0888(2) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.222108 0.491377 -0.078653 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.281329 0.450737 -0.117745 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.319517 0.428702 -0.070532 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.6922(8) 0.5149(2) 0.03772(17) 0.0460(13) Uani 1 1 d . . . . .
H26D H 0.690775 0.539546 0.012382 0.069 Uiso 1 1 calc GR . . . .
H26E H 0.716748 0.474083 0.029681 0.069 Uiso 1 1 calc GR . . . .
H26F H 0.794742 0.528379 0.056790 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.3382(8) 0.5031(2) 0.02969(15) 0.0429(13) Uani 1 1 d . . . . .
H27D H 0.213091 0.507678 0.043920 0.064 Uiso 1 1 calc GR . . . .
H27E H 0.353926 0.462304 0.020626 0.064 Uiso 1 1 calc GR . . . .
H27F H 0.343012 0.528962 0.005009 0.064 Uiso 1 1 calc GR . . . .
C27A C -0.1135(13) 0.4608(4) -0.1111(2) 0.104(3) Uani 1 1 d . . . . .
H27A H -0.241226 0.442118 -0.110820 0.156 Uiso 1 1 calc GR . . . .
H27B H -0.070781 0.466145 -0.140352 0.156 Uiso 1 1 calc GR . . . .
H27C H -0.121378 0.499109 -0.097160 0.156 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 H1 0.85(3) . ?
O1 C25 1.449(5) . ?
O2 H2 0.87(3) . ?
O2 C3 1.437(5) . ?
O3 H3 0.90(3) . ?
O3 C3A 1.430(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.535(6) . ?
C1A C10A 1.528(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(6) . ?
C1 C10 1.512(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.509(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.497(7) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.519(7) . ?
C3 H3B 1.0000 . ?
C3 C4 1.513(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.526(6) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.508(6) . ?
C5A C10A 1.540(6) . ?
C5 C6 1.334(6) . ?
C5 C10 1.480(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.464(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.521(6) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.524(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.334(6) . ?
C8 C9 1.507(7) . ?
C8 C14 1.495(6) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.546(6) . ?
C8A C14A 1.522(6) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.557(6) . ?
C9A C11A 1.518(7) . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 C11 1.524(7) . ?
C10 C19 1.319(6) . ?
C10A C19A 1.548(6) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.527(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.543(6) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.541(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.521(7) . ?
C13A C14A 1.537(6) . ?
C13A C17A 1.550(6) . ?
C13A C18A 1.533(6) . ?
C13 C14 1.548(6) . ?
C13 C17 1.537(6) . ?
C13 C18 1.539(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.525(6) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.524(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.549(7) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.548(6) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.546(6) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.537(7) . ?
C17A H17A 1.0000 . ?
C17A C20A 1.528(7) . ?
C17 H17 1.0000 . ?
C17 C20 1.551(6) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19 H19D 0.9500 . ?
C19 H19E 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.528(7) . ?
C20 C22 1.530(6) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.540(8) . ?
C20A C22A 1.539(6) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.525(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.497(7) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.513(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.524(7) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.531(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.497(8) . ?
C25 C26 1.508(7) . ?
C25 C27 1.508(7) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.534(10) . ?
C25A C27A 1.513(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 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
C25 O1 H1 103(3) . . ?
C3 O2 H2 108(5) . . ?
C3A O3 H3 120(4) . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
C10A C1A H1AA 108.7 . . ?
C10A C1A H1AB 108.7 . . ?
C10A C1A C2A 114.3(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C10 C1 H1A 109.4 . . ?
C10 C1 H1B 109.4 . . ?
C10 C1 C2 111.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.6(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 111.9(4) . . ?
C3A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
O3 C3A C2A 109.0(4) . . ?
O3 C3A H3A 108.4 . . ?
O3 C3A C4A 111.7(4) . . ?
C2A C3A H3A 108.4 . . ?
C2A C3A C4A 111.0(4) . . ?
C4A C3A H3A 108.4 . . ?
O2 C3 C2 108.4(4) . . ?
O2 C3 H3B 108.8 . . ?
O2 C3 C4 111.1(4) . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 111.0(4) . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.0(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A C5A 110.8(4) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C4A C5A H5A 106.3 . . ?
C4A C5A C10A 112.9(4) . . ?
C6A C5A C4A 112.5(4) . . ?
C6A C5A H5A 106.3 . . ?
C6A C5A C10A 111.9(4) . . ?
C10A C5A H5A 106.3 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C10 124.9(4) . . ?
C10 C5 C4 114.7(4) . . ?
C5 C6 H6 116.4 . . ?
C5 C6 C7 127.2(5) . . ?
C7 C6 H6 116.4 . . ?
C5A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
C5A C6A C7A 112.2(4) . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A H6AA 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
C6A C7A C8A 113.1(4) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C6 C7 H7 116.8 . . ?
C8 C7 C6 126.4(5) . . ?
C8 C7 H7 116.8 . . ?
C7 C8 C9 125.2(4) . . ?
C7 C8 C14 123.9(4) . . ?
C14 C8 C9 110.9(4) . . ?
C7A C8A H8A 108.3 . . ?
C7A C8A C9A 110.7(4) . . ?
C9A C8A H8A 108.3 . . ?
C14A C8A C7A 112.2(4) . . ?
C14A C8A H8A 108.3 . . ?
C14A C8A C9A 108.8(4) . . ?
C8A C9A H9A 105.8 . . ?
C8A C9A C10A 112.6(4) . . ?
C10A C9A H9A 105.8 . . ?
C11A C9A C8A 110.9(4) . . ?
C11A C9A H9A 105.8 . . ?
C11A C9A C10A 115.1(4) . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 H9C 109.3 . . ?
C8 C9 C11 111.8(4) . . ?
H9B C9 H9C 107.9 . . ?
C11 C9 H9B 109.3 . . ?
C11 C9 H9C 109.3 . . ?
C5 C10 C1 114.5(4) . . ?
C19 C10 C1 122.1(5) . . ?
C19 C10 C5 123.4(5) . . ?
C1A C10A C5A 107.4(4) . . ?
C1A C10A C9A 110.3(4) . . ?
C1A C10A C19A 109.0(4) . . ?
C5A C10A C9A 107.7(3) . . ?
C5A C10A C19A 112.3(4) . . ?
C19A C10A C9A 110.0(4) . . ?
C9 C11 H11C 109.0 . . ?
C9 C11 H11D 109.0 . . ?
C9 C11 C12 113.0(4) . . ?
H11C C11 H11D 107.8 . . ?
C12 C11 H11C 109.0 . . ?
C12 C11 H11D 109.0 . . ?
C9A C11A H11A 108.7 . . ?
C9A C11A H11B 108.7 . . ?
C9A C11A C12A 114.1(4) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C11 C12 H12C 109.4 . . ?
C11 C12 H12D 109.4 . . ?
C11 C12 C13 111.3(4) . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 H12C 109.4 . . ?
C13 C12 H12D 109.4 . . ?
C11A C12A H12A 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C13A C12A C11A 112.2(4) . . ?
C13A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C12A C13A C14A 106.2(4) . . ?
C12A C13A C17A 117.8(4) . . ?
C12A C13A C18A 110.2(4) . . ?
C14A C13A C17A 99.7(3) . . ?
C18A C13A C14A 113.1(4) . . ?
C18A C13A C17A 109.5(4) . . ?
C12 C13 C14 108.2(4) . . ?
C17 C13 C12 116.9(4) . . ?
C17 C13 C14 99.6(3) . . ?
C17 C13 C18 111.1(4) . . ?
C18 C13 C12 110.1(4) . . ?
C18 C13 C14 110.3(4) . . ?
C8 C14 C13 113.5(3) . . ?
C8 C14 H14 105.8 . . ?
C8 C14 C15 121.0(4) . . ?
C13 C14 H14 105.8 . . ?
C15 C14 C13 103.9(4) . . ?
C15 C14 H14 105.8 . . ?
C8A C14A C13A 115.6(4) . . ?
C8A C14A H14A 106.1 . . ?
C8A C14A C15A 117.9(4) . . ?
C13A C14A H14A 106.1 . . ?
C15A C14A C13A 104.2(4) . . ?
C15A C14A H14A 106.1 . . ?
C14A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C14A C15A C16A 103.8(4) . . ?
H15A C15A H15B 109.0 . . ?
C16A C15A H15A 111.0 . . ?
C16A C15A H15B 111.0 . . ?
C14 C15 H15C 110.9 . . ?
C14 C15 H15D 110.9 . . ?
C14 C15 C16 104.2(4) . . ?
H15C C15 H15D 108.9 . . ?
C16 C15 H15C 110.9 . . ?
C16 C15 H15D 110.9 . . ?
C15 C16 H16C 110.5 . . ?
C15 C16 H16D 110.5 . . ?
H16C C16 H16D 108.7 . . ?
C17 C16 C15 106.3(4) . . ?
C17 C16 H16C 110.5 . . ?
C17 C16 H16D 110.5 . . ?
C15A C16A H16A 110.4 . . ?
C15A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
C17A C16A C15A 106.7(4) . . ?
C17A C16A H16A 110.4 . . ?
C17A C16A H16B 110.4 . . ?
C13A C17A H17A 106.4 . . ?
C16A C17A C13A 103.3(4) . . ?
C16A C17A H17A 106.4 . . ?
C20A C17A C13A 120.1(4) . . ?
C20A C17A C16A 113.4(4) . . ?
C20A C17A H17A 106.4 . . ?
C13 C17 C16 102.9(3) . . ?
C13 C17 H17 106.1 . . ?
C13 C17 C20 119.0(3) . . ?
C16 C17 H17 106.1 . . ?
C16 C17 C20 115.8(4) . . ?
C20 C17 H17 106.1 . . ?
C13 C18 H18D 109.5 . . ?
C13 C18 H18E 109.5 . . ?
C13 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C10A C19A H19A 109.5 . . ?
C10A C19A H19B 109.5 . . ?
C10A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10 C19 H19D 120.0 . . ?
C10 C19 H19E 120.0 . . ?
H19D C19 H19E 120.0 . . ?
C17 C20 H20 107.9 . . ?
C21 C20 C17 110.5(4) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 110.7(4) . . ?
C22 C20 C17 111.6(4) . . ?
C22 C20 H20 107.9 . . ?
C17A C20A H20A 108.3 . . ?
C17A C20A C21A 111.2(5) . . ?
C17A C20A C22A 111.6(4) . . ?
C21A C20A H20A 108.3 . . ?
C22A C20A H20A 108.3 . . ?
C22A C20A C21A 109.0(5) . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22 H22C 108.6 . . ?
C20 C22 H22D 108.6 . . ?
H22C C22 H22D 107.6 . . ?
C23 C22 C20 114.7(4) . . ?
C23 C22 H22C 108.6 . . ?
C23 C22 H22D 108.6 . . ?
C20A C22A H22A 108.1 . . ?
C20A C22A H22B 108.1 . . ?
H22A C22A H22B 107.3 . . ?
C23A C22A C20A 116.9(4) . . ?
C23A C22A H22A 108.1 . . ?
C23A C22A H22B 108.1 . . ?
C22 C23 H23C 109.4 . . ?
C22 C23 H23D 109.4 . . ?
H23C C23 H23D 108.0 . . ?
C24 C23 C22 111.3(4) . . ?
C24 C23 H23C 109.4 . . ?
C24 C23 H23D 109.4 . . ?
C22A C23A H23A 108.8 . . ?
C22A C23A H23B 108.8 . . ?
C22A C23A C24A 113.8(5) . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C23 C24 H24C 108.2 . . ?
C23 C24 H24D 108.2 . . ?
C23 C24 C25 116.5(4) . . ?
H24C C24 H24D 107.3 . . ?
C25 C24 H24C 108.2 . . ?
C25 C24 H24D 108.2 . . ?
C23A C24A H24A 108.3 . . ?
C23A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
C25A C24A C23A 116.0(5) . . ?
C25A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
O1 C25 C24 109.9(4) . . ?
O1 C25 C26 109.4(4) . . ?
O1 C25 C27 105.0(4) . . ?
C26 C25 C24 110.1(4) . . ?
C26 C25 C27 110.1(4) . . ?
C27 C25 C24 112.1(4) . . ?
C24A C25A H25A 108.6 . . ?
C24A C25A C26A 110.3(6) . . ?
C24A C25A C27A 110.7(6) . . ?
C26A C25A H25A 108.6 . . ?
C27A C25A H25A 108.6 . . ?
C27A C25A C26A 109.9(6) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 3(2)
2 -2(2)

