# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_161102vd3_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1879755'
loop_
_audit_author_name
_audit_author_address
'Jian-Rong Wang'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H44 O, 2(C27 H46 O)'
_chemical_formula_sum            'C81 H136 O3'
_chemical_formula_weight         1157.89
_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_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                   23.6899(9)
_cell_length_b                   6.3426(2)
_cell_length_c                   54.772(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.942(2)
_cell_angle_gamma                90
_cell_volume                     8185.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.05
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.0624
_exptl_absorpt_correction_T_min  0.0059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1527 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.0946.
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    0.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            32087
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        63.000
_diffrn_reflns_theta_max         63.000
_diffrn_reflns_theta_min         3.245
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                11090
_reflns_number_total             13059
_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         0.508
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 4000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         13059
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1652P)²+1.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2496
_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
 C26B-C25B = C27B-C25B
 1.58 with sigma of 0.02
 C26-C25
 1.58 with sigma of 0.02
 O1-H1
 0.85 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.02
 O3-H3
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C3(H3C), C14(H14), C17(H17), C20(H20), C25(H25), C3B(H3B), C8B(H8B), C9B(H9B),
  C14B(H14B), C17B(H17B), C20B(H20B), C25B(H25B), C3A(H3A), C8A(H8A), C9A(H9A),
 C14A(H14A), C17A(H17A), C20A(H20A), C25A(H25A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C9(H9C,H9D), C11(H11E,H11F), C12(H12E,
 H12F), C15(H15E,H15F), C16(H16E,H16F), C22(H22E,H22F), C23(H23E,H23F),
 C24(H24E,H24F), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C4B(H4BA,H4BB), C7B(H7BA,H7BB),
  C11B(H11A,H11B), C12B(H12A,H12B), C15B(H15A,H15B), C16B(H16A,H16B), C22B(H22A,
 H22B), C23B(H23A,H23B), C24B(H24A,H24B), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C4A(H4AA,H4AB), C7A(H7AA,H7AB), C11A(H11C,H11D), C12A(H12C,H12D), C15A(H15C,
 H15D), C16A(H16C,H16D), C22A(H22C,H22D), C23A(H23C,H23D), C24A(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C6B(H6B), C6A(H6A)
5.d X=CH2 refined with riding coordinates:
 C19(H19G,H19H)
5.e Idealised Me refined as rotating group:
 C18(H18G,H18H,H18I), C21(H21G,H21H,H21I), C26(H26G,H26H,H26I), C27(H27G,H27H,
 H27I), C18B(H18A,H18B,H18C), C19B(H19A,H19B,H19C), C21B(H21A,H21B,H21C),
 C26B(H26A,H26B,H26C), C27B(H27A,H27B,H27C), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C21A(H21D,H21E,H21F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;
_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 0.68255(19) 0.1307(6) 0.70747(7) 0.0845(10) Uani 1 1 d D U . . .
H1 H 0.702(2) 0.236(7) 0.7132(11) 0.086(18) Uiso 1 1 d D . . . .
C1 C 0.6725(4) -0.1716(11) 0.64854(12) 0.107(2) Uani 1 1 d . U . . .
H1A H 0.7125 -0.2169 0.6485 0.128 Uiso 1 1 calc R . . . .
H1B H 0.6479 -0.2921 0.6430 0.128 Uiso 1 1 calc R . . . .
C2 C 0.6613(3) -0.1092(11) 0.67488(11) 0.0989(18) Uani 1 1 d . U . . .
H2A H 0.6204 -0.0771 0.6752 0.119 Uiso 1 1 calc R . . . .
H2B H 0.6709 -0.2291 0.6861 0.119 Uiso 1 1 calc R . . . .
C3 C 0.6957(3) 0.0790(9) 0.68358(10) 0.0842(14) Uani 1 1 d . U . . .
H3C H 0.7370 0.0433 0.6842 0.101 Uiso 1 1 calc R . . . .
C4 C 0.6826(4) 0.2612(11) 0.66610(12) 0.106(2) Uani 1 1 d . U . . .
H4A H 0.7078 0.3809 0.6713 0.127 Uiso 1 1 calc R . . . .
H4B H 0.6430 0.3072 0.6671 0.127 Uiso 1 1 calc R . . . .
C5 C 0.6903(4) 0.2057(10) 0.63932(13) 0.107(2) Uani 1 1 d . U . . .
C6 C 0.7194(5) 0.3300(12) 0.62577(14) 0.124(3) Uani 1 1 d . U . . .
H6 H 0.7351 0.4537 0.6336 0.149 Uiso 1 1 calc R . . . .
C7 C 0.7303(5) 0.2993(12) 0.60019(14) 0.122(3) Uani 1 1 d . U . . .
H7 H 0.7219 0.1644 0.5932 0.146 Uiso 1 1 calc R . . . .
C8 C 0.7512(5) 0.4445(13) 0.58573(15) 0.128(3) Uani 1 1 d . U . . .
C9 C 0.7665(6) 0.6648(13) 0.59336(18) 0.148(3) Uani 1 1 d . U . . .
H9C H 0.7631 0.6819 0.6111 0.177 Uiso 1 1 calc R . . . .
H9D H 0.7400 0.7647 0.5843 0.177 Uiso 1 1 calc R . . . .
C10 C 0.6611(4) 0.0092(13) 0.63111(12) 0.110(2) Uani 1 1 d . U . . .
C11 C 0.8277(6) 0.7150(14) 0.58813(18) 0.160(4) Uani 1 1 d . U . . .
H11E H 0.8349 0.8665 0.5915 0.192 Uiso 1 1 calc R . . . .
H11F H 0.8540 0.6337 0.5998 0.192 Uiso 1 1 calc R . . . .
C12 C 0.8418(5) 0.6677(13) 0.56227(16) 0.132(3) Uani 1 1 d . U . . .
H12E H 0.8828 0.6914 0.5613 0.158 Uiso 1 1 calc R . . . .
H12F H 0.8204 0.7650 0.5506 0.158 Uiso 1 1 calc R . . . .
C13 C 0.8267(4) 0.4399(11) 0.55510(12) 0.1038(18) Uani 1 1 d . U . . .
C14 C 0.7639(4) 0.4071(13) 0.56018(13) 0.113(2) Uani 1 1 d . U . . .
H14 H 0.7420 0.5174 0.5502 0.135 Uiso 1 1 calc R . . . .
C15 C 0.7481(4) 0.2060(15) 0.54781(14) 0.120(2) Uani 1 1 d . U . . .
H15E H 0.7065 0.1965 0.5436 0.144 Uiso 1 1 calc R . . . .
H15F H 0.7609 0.0845 0.5583 0.144 Uiso 1 1 calc R . . . .
C16 C 0.7789(4) 0.2128(15) 0.52462(13) 0.110(2) Uani 1 1 d . U . . .
H16E H 0.7980 0.0765 0.5224 0.133 Uiso 1 1 calc R . . . .
H16F H 0.7513 0.2384 0.5101 0.133 Uiso 1 1 calc R . . . .
C17 C 0.8224(3) 0.3898(12) 0.52743(11) 0.0965(16) Uani 1 1 d . U . . .
H17 H 0.8048 0.5153 0.5186 0.116 Uiso 1 1 calc R . . . .
C18 C 0.8652(4) 0.2819(13) 0.56981(13) 0.112(2) Uani 1 1 d . U . . .
H18G H 0.8571 0.2839 0.5870 0.168 Uiso 1 1 calc GR . . . .
H18H H 0.9050 0.3202 0.5688 0.168 Uiso 1 1 calc GR . . . .
H18I H 0.8582 0.1402 0.5630 0.168 Uiso 1 1 calc GR . . . .
C19 C 0.6301(5) -0.014(2) 0.61080(15) 0.149(4) Uani 1 1 d . U . . .
H19G H 0.6246 0.1006 0.5997 0.179 Uiso 1 1 calc R . . . .
H19H H 0.6127 -0.1463 0.6068 0.179 Uiso 1 1 calc R . . . .
C20 C 0.8774(3) 0.3373(14) 0.51563(13) 0.1077(19) Uani 1 1 d . U . . .
H20 H 0.8943 0.2085 0.5240 0.129 Uiso 1 1 calc R . . . .
C21 C 0.9204(5) 0.5078(19) 0.51919(19) 0.141(3) Uani 1 1 d . U . . .
H21G H 0.9540 0.4685 0.5112 0.212 Uiso 1 1 calc GR . . . .
H21H H 0.9312 0.5287 0.5368 0.212 Uiso 1 1 calc GR . . . .
H21I H 0.9043 0.6388 0.5120 0.212 Uiso 1 1 calc GR . . . .
C22 C 0.8645(4) 0.2847(16) 0.48861(14) 0.119(2) Uani 1 1 d . U . . .
H22E H 0.8575 0.4176 0.4793 0.143 Uiso 1 1 calc R . . . .
H22F H 0.8292 0.2003 0.4864 0.143 Uiso 1 1 calc R . . . .
C23 C 0.9125(4) 0.1604(18) 0.47761(16) 0.127(3) Uani 1 1 d . U . . .
H23E H 0.9484 0.2402 0.4808 0.152 Uiso 1 1 calc R . . . .
H23F H 0.9176 0.0232 0.4862 0.152 Uiso 1 1 calc R . . . .
C24 C 0.9017(5) 0.1219(19) 0.45121(18) 0.147(3) Uani 1 1 d . U . . .
H24E H 0.8993 0.2592 0.4426 0.176 Uiso 1 1 calc R . . . .
H24F H 0.8644 0.0513 0.4478 0.176 Uiso 1 1 calc R . . . .
C25 C 0.9463(7) -0.012(2) 0.4409(3) 0.180(5) Uani 1 1 d D U . . .
H25 H 0.9265 -0.0297 0.4240 0.216 Uiso 1 1 calc R . . A .
C26 C 0.9929(9) 0.108(4) 0.4343(6) 0.291(13) Uani 1 1 d D U . B 1
H26G H 0.9826 0.1751 0.4184 0.436 Uiso 1 1 calc GR . . B 1
H26H H 1.0255 0.0147 0.4333 0.436 Uiso 1 1 calc GR . . B 1
H26I H 1.0026 0.2163 0.4468 0.436 Uiso 1 1 calc GR . . B 1
C27 C 0.9455(6) -0.235(2) 0.4484(2) 0.153(3) Uani 1 1 d . U . . .
H27G H 0.9622 -0.2483 0.4654 0.230 Uiso 1 1 calc GR . . . .
H27H H 0.9675 -0.3188 0.4377 0.230 Uiso 1 1 calc GR . . . .
H27I H 0.9062 -0.2855 0.4470 0.230 Uiso 1 1 calc GR . . . .
O3 O 0.65717(17) 0.7922(6) 0.73664(7) 0.0813(9) Uani 1 1 d D U . . .
H3 H 0.665(2) 0.913(5) 0.7320(10) 0.078(16) Uiso 1 1 d D . . . .
C1B C 0.5945(2) 0.8162(8) 0.78048(10) 0.0764(12) Uani 1 1 d . U . . .
H1BA H 0.5711 0.8929 0.7916 0.092 Uiso 1 1 calc R . . . .
H1BB H 0.6328 0.8800 0.7824 0.092 Uiso 1 1 calc R . . . .
C2B C 0.5688(2) 0.8498(8) 0.75436(11) 0.0794(12) Uani 1 1 d . U . . .
H2BA H 0.5704 1.0017 0.7503 0.095 Uiso 1 1 calc R . . . .
H2BB H 0.5284 0.8071 0.7529 0.095 Uiso 1 1 calc R . . . .
C3B C 0.5993(2) 0.7256(9) 0.73617(11) 0.0782(12) Uani 1 1 d . U . . .
H3B H 0.5795 0.7435 0.7193 0.094 Uiso 1 1 calc R . . . .
C4B C 0.6007(2) 0.4945(9) 0.74316(10) 0.0783(12) Uani 1 1 d . U . . .
H4BA H 0.5616 0.4381 0.7413 0.094 Uiso 1 1 calc R . . . .
H4BB H 0.6229 0.4159 0.7318 0.094 Uiso 1 1 calc R . . . .
C5B C 0.6267(2) 0.4589(7) 0.76913(10) 0.0716(11) Uani 1 1 d . U . . .
C6B C 0.6699(2) 0.3297(7) 0.77413(10) 0.0739(12) Uani 1 1 d . U . . .
H6B H 0.6840 0.2595 0.7607 0.089 Uiso 1 1 calc R . . . .
C7B C 0.6983(2) 0.2849(8) 0.79892(10) 0.0722(11) Uani 1 1 d . U . . .
H7BA H 0.7353 0.3589 0.8009 0.087 Uiso 1 1 calc R . . . .
H7BB H 0.7059 0.1317 0.8004 0.087 Uiso 1 1 calc R . . . .
C8B C 0.6633(2) 0.3527(7) 0.81964(10) 0.0687(11) Uani 1 1 d . U . . .
H8B H 0.6318 0.2491 0.8207 0.082 Uiso 1 1 calc R . . . .
C9B C 0.6375(2) 0.5706(7) 0.81379(10) 0.0696(11) Uani 1 1 d . U . . .
H9B H 0.6702 0.6674 0.8121 0.083 Uiso 1 1 calc R . . . .
C10B C 0.5996(2) 0.5814(7) 0.78902(10) 0.0687(11) Uani 1 1 d . U . . .
C11B C 0.6077(2) 0.6554(8) 0.83573(10) 0.0773(12) Uani 1 1 d . U . . .
H11A H 0.5970 0.8044 0.8324 0.093 Uiso 1 1 calc R . . . .
H11B H 0.5723 0.5746 0.8367 0.093 Uiso 1 1 calc R . . . .
C12B C 0.6435(2) 0.6429(8) 0.86061(10) 0.0766(12) Uani 1 1 d . U . . .
H12A H 0.6198 0.6848 0.8737 0.092 Uiso 1 1 calc R . . . .
H12B H 0.6753 0.7443 0.8608 0.092 Uiso 1 1 calc R . . . .
C13B C 0.6675(2) 0.4214(8) 0.86624(10) 0.0742(12) Uani 1 1 d . U . . .
C14B C 0.6990(2) 0.3593(7) 0.84416(10) 0.0703(11) Uani 1 1 d . U . . .
H14B H 0.7272 0.4745 0.8426 0.084 Uiso 1 1 calc R . . . .
C15B C 0.7342(2) 0.1667(9) 0.85273(11) 0.0779(12) Uani 1 1 d . U . . .
H15A H 0.7698 0.1612 0.8448 0.094 Uiso 1 1 calc R . . . .
H15B H 0.7126 0.0351 0.8490 0.094 Uiso 1 1 calc R . . . .
C16B C 0.7467(2) 0.1975(10) 0.88049(11) 0.0839(14) Uani 1 1 d . U . . .
H16A H 0.7881 0.2106 0.8851 0.101 Uiso 1 1 calc R . . . .
H16B H 0.7326 0.0753 0.8893 0.101 Uiso 1 1 calc R . . . .
C17B C 0.7159(2) 0.4026(10) 0.88737(11) 0.0827(13) Uani 1 1 d . U . . .
H17B H 0.7426 0.5221 0.8854 0.099 Uiso 1 1 calc R . . . .
C18B C 0.6192(2) 0.2672(9) 0.87031(10) 0.0778(12) Uani 1 1 d . U . . .
H18A H 0.6010 0.3108 0.8848 0.117 Uiso 1 1 calc GR . . . .
H18B H 0.6347 0.1248 0.8729 0.117 Uiso 1 1 calc GR . . . .
H18C H 0.5911 0.2677 0.8559 0.117 Uiso 1 1 calc GR . . . .
C19B C 0.5405(2) 0.4900(9) 0.79104(11) 0.0803(13) Uani 1 1 d . U . . .
H19A H 0.5441 0.3480 0.7981 0.120 Uiso 1 1 calc GR . . . .
H19B H 0.5195 0.4831 0.7747 0.120 Uiso 1 1 calc GR . . . .
H19C H 0.5201 0.5805 0.8017 0.120 Uiso 1 1 calc GR . . . .
C20B C 0.7026(3) 0.4047(12) 0.91433(11) 0.0931(16) Uani 1 1 d . U . . .
H20B H 0.6770 0.2820 0.9165 0.112 Uiso 1 1 calc R . . . .
C21B C 0.6708(4) 0.6012(15) 0.92070(13) 0.112(2) Uani 1 1 d . U . . .
H21A H 0.6925 0.7264 0.9169 0.169 Uiso 1 1 calc GR . . . .
H21B H 0.6657 0.5999 0.9382 0.169 Uiso 1 1 calc GR . . . .
H21C H 0.6335 0.6043 0.9111 0.169 Uiso 1 1 calc GR . . . .
C22B C 0.7554(3) 0.3736(15) 0.93224(13) 0.110(2) Uani 1 1 d . U . . .
H22A H 0.7767 0.5081 0.9339 0.131 Uiso 1 1 calc R . . . .
H22B H 0.7802 0.2676 0.9254 0.131 Uiso 1 1 calc R . . . .
C23B C 0.7422(4) 0.299(3) 0.95834(16) 0.151(4) Uani 1 1 d . U . . .
H23A H 0.7130 0.3936 0.9641 0.181 Uiso 1 1 calc R . . . .
H23B H 0.7260 0.1555 0.9570 0.181 Uiso 1 1 calc R . . . .
C24B C 0.7931(5) 0.297(3) 0.97745(17) 0.154(4) Uani 1 1 d . U . . .
H24A H 0.8075 0.4434 0.9796 0.184 Uiso 1 1 calc R . . . .
H24B H 0.7803 0.2526 0.9933 0.184 Uiso 1 1 calc R . . . .
C25B C 0.8404(4) 0.162(2) 0.97226(17) 0.137(3) Uani 1 1 d D U . . .
H25B H 0.8561 0.2160 0.9572 0.164 Uiso 1 1 calc R . . . .
C26B C 0.8882(5) 0.166(3) 0.9937(2) 0.180(5) Uani 1 1 d D U . . .
H26A H 0.8901 0.3058 1.0012 0.270 Uiso 1 1 calc GR . . . .
H26B H 0.9246 0.1339 0.9874 0.270 Uiso 1 1 calc GR . . . .
H26C H 0.8805 0.0600 1.0059 0.270 Uiso 1 1 calc GR . . . .
C27B C 0.8240(8) -0.070(3) 0.9679(3) 0.205(6) Uani 1 1 d D U . . .
H27A H 0.8585 -0.1570 0.9689 0.308 Uiso 1 1 calc GR . . . .
H27B H 0.8030 -0.0858 0.9516 0.308 Uiso 1 1 calc GR . . . .
H27C H 0.8001 -0.1167 0.9805 0.308 Uiso 1 1 calc GR . . . .
O2 O 0.73493(18) 0.4994(6) 0.72230(7) 0.0835(10) Uani 1 1 d D U . . .
H2 H 0.7107(19) 0.585(7) 0.7265(9) 0.068(14) Uiso 1 1 d D . . . .
C1A C 0.8463(2) 0.3756(8) 0.74618(10) 0.0778(12) Uani 1 1 d . U . . .
H1AA H 0.8782 0.2743 0.7477 0.093 Uiso 1 1 calc R . . . .
H1AB H 0.8130 0.3042 0.7520 0.093 Uiso 1 1 calc R . . . .
C2A C 0.8322(2) 0.4328(9) 0.71918(10) 0.0802(13) Uani 1 1 d . U . . .
H2AA H 0.8666 0.4904 0.7127 0.096 Uiso 1 1 calc R . . . .
H2AB H 0.8210 0.3037 0.7098 0.096 Uiso 1 1 calc R . . . .
C3A C 0.7857(2) 0.5907(9) 0.71545(10) 0.0798(13) Uani 1 1 d . U . . .
H3A H 0.7800 0.6305 0.6977 0.096 Uiso 1 1 calc R . . . .
C4A C 0.8015(2) 0.7881(8) 0.73078(10) 0.0750(12) Uani 1 1 d . U . . .
H4AA H 0.8341 0.8582 0.7243 0.090 Uiso 1 1 calc R . . . .
H4AB H 0.7691 0.8877 0.7290 0.090 Uiso 1 1 calc R . . . .
C5A C 0.8164(2) 0.7398(8) 0.75746(10) 0.0729(11) Uani 1 1 d . U . . .
C6A C 0.7918(2) 0.8382(7) 0.77463(10) 0.0721(11) Uani 1 1 d . U . . .
H6A H 0.7635 0.9391 0.7694 0.086 Uiso 1 1 calc R . . . .
C7A C 0.8044(2) 0.8055(7) 0.80153(10) 0.0720(11) Uani 1 1 d . U . . .
H7AA H 0.7723 0.7294 0.8077 0.086 Uiso 1 1 calc R . . . .
H7AB H 0.8077 0.9445 0.8098 0.086 Uiso 1 1 calc R . . . .
C8A C 0.8594(2) 0.6800(7) 0.80836(9) 0.0681(10) Uani 1 1 d . U . . .
H8A H 0.8925 0.7766 0.8074 0.082 Uiso 1 1 calc R . . . .
C9A C 0.8638(2) 0.4983(7) 0.79009(10) 0.0696(11) Uani 1 1 d . U . . .
H9A H 0.8287 0.4124 0.7909 0.083 Uiso 1 1 calc R . . . .
C10A C 0.8626(2) 0.5694(8) 0.76326(10) 0.0714(11) Uani 1 1 d . U . . .
C11A C 0.9133(2) 0.3504(8) 0.79857(10) 0.0734(11) Uani 1 1 d . U . . .
H11C H 0.9107 0.2240 0.7879 0.088 Uiso 1 1 calc R . . . .
H11D H 0.9493 0.4231 0.7962 0.088 Uiso 1 1 calc R . . . .
C12A C 0.9159(2) 0.2789(8) 0.82513(10) 0.0732(11) Uani 1 1 d . U . . .
H12C H 0.9507 0.1946 0.8293 0.088 Uiso 1 1 calc R . . . .
H12D H 0.8829 0.1871 0.8271 0.088 Uiso 1 1 calc R . . . .
C13A C 0.91568(19) 0.4660(7) 0.84299(9) 0.0672(10) Uani 1 1 d . U . . .
C14A C 0.86167(19) 0.5950(7) 0.83409(9) 0.0670(10) Uani 1 1 d . U . . .
H14A H 0.8293 0.4939 0.8340 0.080 Uiso 1 1 calc R . . . .
C15A C 0.8550(2) 0.7478(8) 0.85528(10) 0.0739(12) Uani 1 1 d . U . . .
H15C H 0.8777 0.8772 0.8537 0.089 Uiso 1 1 calc R . . . .
H15D H 0.8147 0.7877 0.8558 0.089 Uiso 1 1 calc R . . . .
C16A C 0.8771(2) 0.6228(8) 0.87818(10) 0.0745(11) Uani 1 1 d . U . . .
H16C H 0.8454 0.5884 0.8880 0.089 Uiso 1 1 calc R . . . .
H16D H 0.9054 0.7072 0.8885 0.089 Uiso 1 1 calc R . . . .
C17A C 0.9047(2) 0.4176(7) 0.86972(9) 0.0696(11) Uani 1 1 d . U . . .
H17A H 0.8748 0.3058 0.8689 0.084 Uiso 1 1 calc R . . . .
C18A C 0.9698(2) 0.5978(8) 0.84242(10) 0.0728(11) Uani 1 1 d . U . . .
H18D H 0.9712 0.6565 0.8259 0.109 Uiso 1 1 calc GR . . . .
H18E H 1.0031 0.5081 0.8466 0.109 Uiso 1 1 calc GR . . . .
H18F H 0.9698 0.7129 0.8544 0.109 Uiso 1 1 calc GR . . . .
C19A C 0.9199(2) 0.6630(10) 0.75758(11) 0.0828(13) Uani 1 1 d . U . . .
H19D H 0.9163 0.7176 0.7408 0.124 Uiso 1 1 calc GR . . . .
H19E H 0.9490 0.5529 0.7593 0.124 Uiso 1 1 calc GR . . . .
H19F H 0.9307 0.7778 0.7691 0.124 Uiso 1 1 calc GR . . . .
C20A C 0.9538(2) 0.3412(8) 0.88823(10) 0.0739(11) Uani 1 1 d . U . . .
H20A H 0.9826 0.4568 0.8904 0.089 Uiso 1 1 calc R . . . .
C21A C 0.9832(2) 0.1448(9) 0.87973(11) 0.0817(13) Uani 1 1 d . U . . .
H21D H 0.9558 0.0288 0.8775 0.123 Uiso 1 1 calc GR . . . .
H21E H 1.0143 0.1053 0.8921 0.123 Uiso 1 1 calc GR . . . .
H21F H 0.9984 0.1740 0.8641 0.123 Uiso 1 1 calc GR . . . .
C22A C 0.9319(2) 0.3008(9) 0.91321(10) 0.0812(13) Uani 1 1 d . U . . .
H22C H 0.9115 0.4285 0.9179 0.097 Uiso 1 1 calc R . . . .
H22D H 0.9039 0.1844 0.9113 0.097 Uiso 1 1 calc R . . . .
C23A C 0.9765(3) 0.2453(15) 0.93418(12) 0.1043(19) Uani 1 1 d . U . . .
H23C H 0.9577 0.2474 0.9495 0.125 Uiso 1 1 calc R . . . .
H23D H 0.9885 0.0980 0.9317 0.125 Uiso 1 1 calc R . . . .
C24A C 1.0272(3) 0.3715(15) 0.93828(15) 0.112(2) Uani 1 1 d . U . . .
H24C H 1.0476 0.3679 0.9234 0.135 Uiso 1 1 calc R . . . .
H24D H 1.0524 0.3104 0.9520 0.135 Uiso 1 1 calc R . . . .
C25A C 1.0145(4) 0.5916(15) 0.94409(14) 0.115(2) Uani 1 1 d . U . . .
H25A H 0.9908 0.6530 0.9297 0.139 Uiso 1 1 calc R . . . .
C26A C 0.9847(6) 0.627(2) 0.9662(2) 0.168(4) Uani 1 1 d . U . . .
H26D H 0.9462 0.5688 0.9635 0.251 Uiso 1 1 calc GR . . . .
H26E H 0.9825 0.7789 0.9694 0.251 Uiso 1 1 calc GR . . . .
H26F H 1.0055 0.5575 0.9803 0.251 Uiso 1 1 calc GR . . . .
C27A C 1.0734(5) 0.720(2) 0.9477(2) 0.157(4) Uani 1 1 d . U . . .
H27D H 1.1042 0.6238 0.9537 0.236 Uiso 1 1 calc GR . . . .
H27E H 1.0705 0.8334 0.9596 0.236 Uiso 1 1 calc GR . . . .
H27F H 1.0814 0.7799 0.9319 0.236 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 C3 1.415(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.546(9) . ?
C1 C10 1.499(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.495(9) . ?
C3 H3C 1.0000 . ?
C3 C4 1.512(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.538(9) . ?
C5 C6 1.324(11) . ?
C5 C10 1.474(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.463(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.342(11) . ?
C8 C9 1.492(14) . ?
C8 C14 1.481(11) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C11 1.539(18) . ?
C10 C19 1.275(13) . ?
C11 H11E 0.9900 . ?
C11 H11F 0.9900 . ?
C11 C12 1.518(12) . ?
C12 H12E 0.9900 . ?
C12 H12F 0.9900 . ?
C12 C13 1.530(11) . ?
C13 C14 1.556(12) . ?
C13 C17 1.542(9) . ?
C13 C18 1.527(11) . ?
C14 H14 1.0000 . ?
C14 C15 1.474(13) . ?
C15 H15E 0.9900 . ?
C15 H15F 0.9900 . ?
C15 C16 1.530(10) . ?
C16 H16E 0.9900 . ?
C16 H16F 0.9900 . ?
C16 C17 1.521(12) . ?
C17 H17 1.0000 . ?
C17 C20 1.551(11) . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C19 H19G 0.9500 . ?
C19 H19H 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.484(13) . ?
C20 C22 1.517(11) . ?
C21 H21G 0.9800 . ?
C21 H21H 0.9800 . ?
C21 H21I 0.9800 . ?
C22 H22E 0.9900 . ?
C22 H22F 0.9900 . ?
C22 C23 1.555(13) . ?
C23 H23E 0.9900 . ?
C23 H23F 0.9900 . ?
C23 C24 1.463(14) . ?
C24 H24E 0.9900 . ?
C24 H24F 0.9900 . ?
C24 C25 1.510(17) . ?
C25 H25 1.0000 . ?
C25 C26 1.415(19) . ?
C25 C27 1.47(2) . ?
C26 H26G 0.9800 . ?
C26 H26H 0.9800 . ?
C26 H26I 0.9800 . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
O3 H3 0.83(3) . ?
O3 C3B 1.433(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.511(8) . ?
C1B C10B 1.562(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.511(8) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.514(8) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.507(8) . ?
C5B C6B 1.317(7) . ?
C5B C10B 1.531(7) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.480(8) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.534(7) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.532(7) . ?
C8B C14B 1.512(8) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.548(8) . ?
C9B C11B 1.551(7) . ?
C10B C19B 1.530(7) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.530(8) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.535(8) . ?
C13B C14B 1.537(7) . ?
C13B C17B 1.547(8) . ?
C13B C18B 1.539(7) . ?
C14B H14B 1.0000 . ?
C14B C15B 1.525(7) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.531(9) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.557(9) . ?
C17B H17B 1.0000 . ?
C17B C20B 1.542(9) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20B 1.0000 . ?
C20B C21B 1.515(11) . ?
C20B C22B 1.522(10) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C22B C23B 1.567(12) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B C24B 1.513(14) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C25B 1.463(16) . ?
C25B H25B 1.0000 . ?
C25B C26B 1.545(13) . ?
C25B C27B 1.534(18) . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
O2 H2 0.84(3) . ?
O2 C3A 1.419(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.525(8) . ?
C1A C10A 1.568(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.488(8) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.532(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.499(8) . ?
C5A C6A 1.314(7) . ?
C5A C10A 1.547(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.487(8) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.539(7) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.537(7) . ?
C8A C14A 1.505(7) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.535(8) . ?
C9A C11A 1.536(7) . ?
C10A C19A 1.543(7) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.519(8) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.538(7) . ?
C13A C14A 1.554(7) . ?
C13A C17A 1.544(7) . ?
C13A C18A 1.534(7) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.533(7) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.530(8) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.549(7) . ?
C17A H17A 1.0000 . ?
C17A C20A 1.540(8) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20A 1.0000 . ?
C20A C21A 1.523(8) . ?
C20A C22A 1.534(8) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.519(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.442(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.469(13) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.482(13) . ?
C25A C27A 1.610(16) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
C3 O1 H1 111(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 111.2(6) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.1(6) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O1 C3 C2 108.3(5) . . ?
O1 C3 H3C 109.2 . . ?
O1 C3 C4 111.0(5) . . ?
C2 C3 H3C 109.2 . . ?
C2 C3 C4 109.8(6) . . ?
C4 C3 H3C 109.2 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.1(6) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 C10 126.0(7) . . ?
C10 C5 C4 112.7(6) . . ?
C5 C6 H6 116.2 . . ?
C5 C6 C7 127.7(8) . . ?
C7 C6 H6 116.2 . . ?
C6 C7 H7 117.1 . . ?
C8 C7 C6 125.9(8) . . ?
C8 C7 H7 117.1 . . ?
C7 C8 C9 124.8(7) . . ?
C7 C8 C14 124.8(8) . . ?
C14 C8 C9 110.3(7) . . ?
C8 C9 H9C 109.6 . . ?
C8 C9 H9D 109.6 . . ?
C8 C9 C11 110.4(9) . . ?
H9C C9 H9D 108.1 . . ?
C11 C9 H9C 109.6 . . ?
C11 C9 H9D 109.6 . . ?
C5 C10 C1 113.8(7) . . ?
C19 C10 C1 121.1(10) . . ?
C19 C10 C5 125.0(9) . . ?
C9 C11 H11E 108.3 . . ?
C9 C11 H11F 108.3 . . ?
H11E C11 H11F 107.4 . . ?
C12 C11 C9 115.8(10) . . ?
C12 C11 H11E 108.3 . . ?
C12 C11 H11F 108.3 . . ?
C11 C12 H12E 109.4 . . ?
C11 C12 H12F 109.4 . . ?
C11 C12 C13 111.0(6) . . ?
H12E C12 H12F 108.0 . . ?
C13 C12 H12E 109.4 . . ?
C13 C12 H12F 109.4 . . ?
C12 C13 C14 106.4(7) . . ?
C12 C13 C17 115.9(6) . . ?
C17 C13 C14 100.4(6) . . ?
C18 C13 C12 112.0(8) . . ?
C18 C13 C14 110.3(6) . . ?
C18 C13 C17 111.0(6) . . ?
C8 C14 C13 116.1(8) . . ?
C8 C14 H14 105.1 . . ?
C13 C14 H14 105.1 . . ?
C15 C14 C8 120.4(7) . . ?
C15 C14 C13 103.6(7) . . ?
C15 C14 H14 105.1 . . ?
C14 C15 H15E 111.0 . . ?
C14 C15 H15F 111.0 . . ?
C14 C15 C16 103.7(7) . . ?
H15E C15 H15F 109.0 . . ?
C16 C15 H15E 111.0 . . ?
C16 C15 H15F 111.0 . . ?
C15 C16 H16E 110.1 . . ?
C15 C16 H16F 110.1 . . ?
H16E C16 H16F 108.4 . . ?
C17 C16 C15 108.2(7) . . ?
C17 C16 H16E 110.1 . . ?
C17 C16 H16F 110.1 . . ?
C13 C17 H17 107.2 . . ?
C13 C17 C20 118.7(6) . . ?
C16 C17 C13 103.1(5) . . ?
C16 C17 H17 107.2 . . ?
C16 C17 C20 112.9(6) . . ?
C20 C17 H17 107.2 . . ?
C13 C18 H18G 109.5 . . ?
C13 C18 H18H 109.5 . . ?
C13 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
C10 C19 H19G 120.0 . . ?
C10 C19 H19H 120.0 . . ?
H19G C19 H19H 120.0 . . ?
C17 C20 H20 107.4 . . ?
C21 C20 C17 112.5(7) . . ?
C21 C20 H20 107.4 . . ?
C21 C20 C22 110.8(7) . . ?
C22 C20 C17 111.1(7) . . ?
C22 C20 H20 107.4 . . ?
C20 C21 H21G 109.5 . . ?
C20 C21 H21H 109.5 . . ?
C20 C21 H21I 109.5 . . ?
H21G C21 H21H 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
C20 C22 H22E 108.8 . . ?
C20 C22 H22F 108.8 . . ?
C20 C22 C23 114.0(8) . . ?
H22E C22 H22F 107.6 . . ?
C23 C22 H22E 108.8 . . ?
C23 C22 H22F 108.8 . . ?
C22 C23 H23E 108.8 . . ?
C22 C23 H23F 108.8 . . ?
H23E C23 H23F 107.6 . . ?
C24 C23 C22 114.0(9) . . ?
C24 C23 H23E 108.8 . . ?
C24 C23 H23F 108.8 . . ?
C23 C24 H24E 108.8 . . ?
C23 C24 H24F 108.8 . . ?
C23 C24 C25 113.9(11) . . ?
H24E C24 H24F 107.7 . . ?
C25 C24 H24E 108.8 . . ?
C25 C24 H24F 108.8 . . ?
C24 C25 H25 97.4 . . ?
C26 C25 C24 112.9(14) . . ?
C26 C25 H25 97.4 . . ?
C26 C25 C27 128.2(16) . . ?
C27 C25 C24 113.9(11) . . ?
C27 C25 H25 97.4 . . ?
C25 C26 H26G 109.5 . . ?
C25 C26 H26H 109.5 . . ?
C25 C26 H26I 109.5 . . ?
H26G C26 H26H 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C25 C27 H27G 109.5 . . ?
C25 C27 H27H 109.5 . . ?
C25 C27 H27I 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C3B O3 H3 120(4) . . ?
H1BA C1B H1BB 107.5 . . ?
C2B C1B H1BA 108.4 . . ?
C2B C1B H1BB 108.4 . . ?
C2B C1B C10B 115.4(4) . . ?
C10B C1B H1BA 108.4 . . ?
C10B C1B H1BB 108.4 . . ?
C1B C2B H2BA 109.2 . . ?
C1B C2B H2BB 109.2 . . ?
C1B C2B C3B 112.2(5) . . ?
H2BA C2B H2BB 107.9 . . ?
C3B C2B H2BA 109.2 . . ?
C3B C2B H2BB 109.2 . . ?
O3 C3B C2B 110.9(5) . . ?
O3 C3B H3B 109.9 . . ?
O3 C3B C4B 106.5(4) . . ?
C2B C3B H3B 109.9 . . ?
C2B C3B C4B 109.8(5) . . ?
C4B C3B H3B 109.9 . . ?
C3B C4B H4BA 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.9 . . ?
C5B C4B C3B 112.3(5) . . ?
C5B C4B H4BA 109.1 . . ?
C5B C4B H4BB 109.1 . . ?
C4B C5B C10B 115.8(4) . . ?
C6B C5B C4B 121.4(5) . . ?
C6B C5B C10B 122.8(5) . . ?
C5B C6B H6B 117.3 . . ?
C5B C6B C7B 125.4(4) . . ?
C7B C6B H6B 117.3 . . ?
C6B C7B H7BA 108.9 . . ?
C6B C7B H7BB 108.9 . . ?
C6B C7B C8B 113.3(4) . . ?
H7BA C7B H7BB 107.7 . . ?
C8B C7B H7BA 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
C7B C8B H8B 108.7 . . ?
C9B C8B C7B 109.5(4) . . ?
C9B C8B H8B 108.7 . . ?
C14B C8B C7B 111.6(4) . . ?
C14B C8B H8B 108.7 . . ?
C14B C8B C9B 109.6(4) . . ?
C8B C9B H9B 106.0 . . ?
C8B C9B C10B 113.9(4) . . ?
C8B C9B C11B 110.8(4) . . ?
C10B C9B H9B 106.0 . . ?
C10B C9B C11B 113.3(4) . . ?
C11B C9B H9B 106.0 . . ?
C5B C10B C1B 107.2(4) . . ?
C5B C10B C9B 110.7(4) . . ?
C9B C10B C1B 109.0(4) . . ?
C19B C10B C1B 109.8(4) . . ?
C19B C10B C5B 108.2(4) . . ?
C19B C10B C9B 111.8(4) . . ?
C9B C11B H11A 108.6 . . ?
C9B C11B H11B 108.6 . . ?
H11A C11B H11B 107.6 . . ?
C12B C11B C9B 114.7(4) . . ?
C12B C11B H11A 108.6 . . ?
C12B C11B H11B 108.6 . . ?
C11B C12B H12A 109.1 . . ?
C11B C12B H12B 109.1 . . ?
C11B C12B C13B 112.7(4) . . ?
H12A C12B H12B 107.8 . . ?
C13B C12B H12A 109.1 . . ?
C13B C12B H12B 109.1 . . ?
C12B C13B C14B 106.1(4) . . ?
C12B C13B C17B 116.9(5) . . ?
C12B C13B C18B 110.2(4) . . ?
C14B C13B C17B 100.7(4) . . ?
C14B C13B C18B 112.3(4) . . ?
C18B C13B C17B 110.3(4) . . ?
C8B C14B C13B 115.7(4) . . ?
C8B C14B H14B 105.2 . . ?
C8B C14B C15B 119.3(4) . . ?
C13B C14B H14B 105.2 . . ?
C15B C14B C13B 104.9(4) . . ?
C15B C14B H14B 105.2 . . ?
C14B C15B H15A 110.9 . . ?
C14B C15B H15B 110.9 . . ?
C14B C15B C16B 104.3(4) . . ?
H15A C15B H15B 108.9 . . ?
C16B C15B H15A 110.9 . . ?
C16B C15B H15B 110.9 . . ?
C15B C16B H16A 110.2 . . ?
C15B C16B H16B 110.2 . . ?
C15B C16B C17B 107.4(5) . . ?
H16A C16B H16B 108.5 . . ?
C17B C16B H16A 110.2 . . ?
C17B C16B H16B 110.2 . . ?
C13B C17B C16B 102.3(5) . . ?
C13B C17B H17B 106.9 . . ?
C16B C17B H17B 106.9 . . ?
C20B C17B C13B 120.4(5) . . ?
C20B C17B C16B 112.8(5) . . ?
C20B C17B H17B 106.9 . . ?
C13B C18B H18A 109.5 . . ?
C13B C18B H18B 109.5 . . ?
C13B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C10B C19B H19A 109.5 . . ?
C10B C19B H19B 109.5 . . ?
C10B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C17B C20B H20B 107.0 . . ?
C21B C20B C17B 112.6(6) . . ?
C21B C20B H20B 107.0 . . ?
C21B C20B C22B 110.7(6) . . ?
C22B C20B C17B 112.3(5) . . ?
C22B C20B H20B 107.0 . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C20B C22B H22A 108.9 . . ?
C20B C22B H22B 108.9 . . ?
C20B C22B C23B 113.4(6) . . ?
H22A C22B H22B 107.7 . . ?
C23B C22B H22A 108.9 . . ?
C23B C22B H22B 108.9 . . ?
C22B C23B H23A 108.7 . . ?
C22B C23B H23B 108.7 . . ?
H23A C23B H23B 107.6 . . ?
C24B C23B C22B 114.4(8) . . ?
C24B C23B H23A 108.7 . . ?
C24B C23B H23B 108.7 . . ?
C23B C24B H24A 108.2 . . ?
C23B C24B H24B 108.2 . . ?
H24A C24B H24B 107.4 . . ?
C25B C24B C23B 116.2(10) . . ?
C25B C24B H24A 108.2 . . ?
C25B C24B H24B 108.2 . . ?
C24B C25B H25B 108.3 . . ?
C24B C25B C26B 111.0(10) . . ?
C24B C25B C27B 114.1(12) . . ?
C26B C25B H25B 108.3 . . ?
C27B C25B H25B 108.3 . . ?
C27B C25B C26B 106.8(12) . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C25B C27B H27A 109.5 . . ?
C25B C27B H27B 109.5 . . ?
C25B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C3A O2 H2 115(4) . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
C2A C1A C10A 114.0(5) . . ?
C10A C1A H1AA 108.7 . . ?
C10A C1A H1AB 108.7 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 112.1(4) . . ?
C3A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
O2 C3A C2A 109.0(5) . . ?
O2 C3A H3A 109.1 . . ?
O2 C3A C4A 110.7(4) . . ?
C2A C3A H3A 109.1 . . ?
C2A C3A C4A 109.8(5) . . ?
C4A C3A H3A 109.1 . . ?
C3A C4A H4AA 109.0 . . ?
C3A C4A H4AB 109.0 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A C3A 112.7(4) . . ?
C5A C4A H4AA 109.0 . . ?
C5A C4A H4AB 109.0 . . ?
C4A C5A C10A 115.7(4) . . ?
C6A C5A C4A 121.5(5) . . ?
C6A C5A C10A 122.8(5) . . ?
C5A C6A H6A 117.1 . . ?
C5A C6A C7A 125.7(5) . . ?
C7A C6A H6A 117.1 . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
C6A C7A C8A 113.0(4) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C7A C8A H8A 108.5 . . ?
C9A C8A C7A 110.0(4) . . ?
C9A C8A H8A 108.5 . . ?
C14A C8A C7A 111.1(4) . . ?
C14A C8A H8A 108.5 . . ?
C14A C8A C9A 110.1(4) . . ?
C8A C9A H9A 105.5 . . ?
C10A C9A C8A 114.0(4) . . ?
C10A C9A H9A 105.5 . . ?
C10A C9A C11A 114.1(4) . . ?
C11A C9A C8A 111.2(4) . . ?
C11A C9A H9A 105.5 . . ?
C5A C10A C1A 107.5(4) . . ?
C9A C10A C1A 108.7(4) . . ?
C9A C10A C5A 110.2(4) . . ?
C9A C10A C19A 112.1(4) . . ?
C19A C10A C1A 110.4(4) . . ?
C19A C10A C5A 108.0(4) . . ?
C9A C11A H11C 108.5 . . ?
C9A C11A H11D 108.5 . . ?
H11C C11A H11D 107.5 . . ?
C12A C11A C9A 115.2(4) . . ?
C12A C11A H11C 108.5 . . ?
C12A C11A H11D 108.5 . . ?
C11A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
C11A C12A C13A 112.1(4) . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
C12A C13A C14A 105.3(4) . . ?
C12A C13A C17A 117.5(4) . . ?
C17A C13A C14A 100.8(4) . . ?
C18A C13A C12A 110.5(4) . . ?
C18A C13A C14A 111.7(4) . . ?
C18A C13A C17A 110.6(4) . . ?
C8A C14A C13A 115.5(4) . . ?
C8A C14A H14A 105.7 . . ?
C8A C14A C15A 119.1(4) . . ?
C13A C14A H14A 105.7 . . ?
C15A C14A C13A 104.0(4) . . ?
C15A C14A H14A 105.7 . . ?
C14A C15A H15C 111.0 . . ?
C14A C15A H15D 111.0 . . ?
H15C C15A H15D 109.0 . . ?
C16A C15A C14A 103.9(4) . . ?
C16A C15A H15C 111.0 . . ?
C16A C15A H15D 111.0 . . ?
C15A C16A H16C 110.1 . . ?
C15A C16A H16D 110.1 . . ?
C15A C16A C17A 108.0(4) . . ?
H16C C16A H16D 108.4 . . ?
C17A C16A H16C 110.1 . . ?
C17A C16A H16D 110.1 . . ?
C13A C17A C16A 103.6(4) . . ?
C13A C17A H17A 106.8 . . ?
C16A C17A H17A 106.8 . . ?
C20A C17A C13A 119.7(4) . . ?
C20A C17A C16A 112.4(4) . . ?
C20A C17A H17A 106.8 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C10A C19A H19D 109.5 . . ?
C10A C19A H19E 109.5 . . ?
C10A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20A 107.9 . . ?
C21A C20A C17A 113.2(4) . . ?
C21A C20A H20A 107.9 . . ?
C21A C20A C22A 110.1(5) . . ?
C22A C20A C17A 109.7(4) . . ?
C22A C20A H20A 107.9 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22C 108.3 . . ?
C20A C22A H22D 108.3 . . ?
H22C C22A H22D 107.4 . . ?
C23A C22A C20A 116.1(5) . . ?
C23A C22A H22C 108.3 . . ?
C23A C22A H22D 108.3 . . ?
C22A C23A H23C 107.4 . . ?
C22A C23A H23D 107.4 . . ?
H23C C23A H23D 107.0 . . ?
C24A C23A C22A 119.5(7) . . ?
C24A C23A H23C 107.4 . . ?
C24A C23A H23D 107.4 . . ?
C23A C24A H24C 109.2 . . ?
C23A C24A H24D 109.2 . . ?
C23A C24A C25A 112.0(7) . . ?
H24C C24A H24D 107.9 . . ?
C25A C24A H24C 109.2 . . ?
C25A C24A H24D 109.2 . . ?
C24A C25A H25A 108.1 . . ?
C24A C25A C26A 116.6(9) . . ?
C24A C25A C27A 108.2(8) . . ?
C26A C25A H25A 108.1 . . ?
C26A C25A C27A 107.7(10) . . ?
C27A C25A H25A 108.1 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 0.811
0 0 2 1.622
0 0 3 2.433
0 2 4 14.453
-4 0 5 8.174

_platon_squeeze_details          
;
TITL 161102vd3_0m_a.res in C2
CELL   23.6899    6.3426   54.7720     90.00     95.94     90.00
SPGR C2
# Solvent Accessible Volume =      1258
# Electrons Found in S.A.V. =       250
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.946 0.037 0.656 !       2.19 eA-3
C102 0.638 0.266 0.339 !       2.07 eA-3
C103 0.900 0.136 0.654 !       1.96 eA-3
C104 0.954 0.507 0.653 !       1.80 eA-3
C105 0.992 0.106 0.649 !       1.79 eA-3
C106 0.594 0.302 0.336 !       1.63 eA-3
C107 0.535 0.456 0.316 !       1.60 eA-3
C108 0.079 0.187 0.361 !       1.57 eA-3
C109 0.540 0.191 0.336 !       1.52 eA-3
C110 0.348 0.498 0.660 !       1.51 eA-3
C111 0.094 0.392 0.335 !       1.46 eA-3
C112 0.397 0.493 0.664 !       1.44 eA-3
C113 0.006 0.334 0.656 !       1.39 eA-3
C114 0.846 0.501 0.656 !       1.35 eA-3
C115 0.433 0.328 0.648 !       1.30 eA-3
C116 0.486 0.251 0.688 !       1.28 eA-3
C117 0.495 0.317 0.351 !       1.20 eA-3
C118 0.486 0.380 0.648 !       1.11 eA-3
C119 0.493 0.068 0.351 !       0.87 eA-3
C120 0.077 0.364 0.362 !       0.84 eA-3
Q121 0.449 0.500 0.405 !       0.67 eA-3
Q122 0.456 0.051 0.040 !       0.61 eA-3
Q123 0.540 0.510 0.581 !       0.59 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.046 -0.055 0.342 316 63 ' '
2 0.546 -0.046 0.342 316 63 ' '
3 0.454 -0.047 0.658 316 63 ' '
4 0.954 -0.048 0.658 316 63 ' '

_platon_squeeze_void_probe_radius 1.20

_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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_2015111_0m
_database_code_depnum_ccdc_archive 'CCDC 1879756'
loop_
_audit_author_name
_audit_author_address
'Jian-Rong Wang'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-06-10 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         '2(C28 H44 O), C27 H46 O'
_chemical_formula_sum            'C83 H134 O3'
_chemical_formula_weight         1179.89
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   6.4109(3)
_cell_length_b                   33.5378(14)
_cell_length_c                   35.2624(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7581.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8849
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0942 before and 0.0717 after correction. The Ratio of minimum to maximum transmission is 0.7690. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56930
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.676
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8721
_reflns_number_total             13325
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.536
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13325
_refine_ls_number_restraints     617
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.023
_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)+(0.0935P)²+2.5009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(3)
 1(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H27g,H27h,H27i} of C27B, {H26g,H26h,H26i} of C26B, {H26d,
  H26e,H26f} of C26A, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H27a,H27b,H27c} of C27, {H26a,H26b,H26c} of C26, {H21a,
  H21b,H21c} of C21, {H18a,H18b,H18c} of C18, {H27d,H27e,H27f} of C27A, {H19a,
  H19b,H19c} of C19, {H18d,H18e,H18f} of C18A, {H21d,H21e,H21f} of C21A, {H28a,
  H28b,H28c} of C28A, {H28d,H28e,H28f} of C28B, {H18g,H18h,H18i} of C18B, {H21g,
  H21h,H21i} of C21B
3. Restrained distances
 O2-H2 = O3-H3
 0.82 with sigma of 0.01
 O3-H3 = O2-H2
 0.82 with sigma of 0.01
4. Rigid bond restraints
 C25A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25B, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28B, C27B, C25B, C26B, C27A, C26A, C25A, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24B, C25B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C25A \\sim C27A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C25B \\sim C27B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C24B \\sim C25B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C28B) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C28B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C26B) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C25B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
6.a Ternary CH refined with riding coordinates:
 C25A(H25A), C24B(H24d), C3A(H3Aa), C14A(H14A), C17A(H17A), C20A(H20A),
 C24A(H24c), C3B(H3B), C14B(H14B), C17B(H17B), C20B(H20B), C3(H3a), C8(H8),
 C14(H14), C17(H17), C20(H20), C25(H25), C9(H9), C25B(H25B)
6.b Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C9A(H9Aa,H9Ab), C11A(H11c,H11d), C12A(H12c,H12d), C12B(H12e,
 H12f), C11B(H11e,H11f), C2B(H2Ba,H2Bb), C23(H23a,H23b), C16(H16a,H16b),
 C15(H15a,H15b), C2(H2a,H2b), C1(H1a,H1b), C4A(H4Aa,H4Ab), C1A(H1Aa,H1Ab),
 C16A(H16c,H16d), C15A(H15c,H15d), C4B(H4Ba,H4Bb), C9B(H9Ba,H9Bb), C15B(H15e,
 H15f), C16B(H16e,H16f), C1B(H1Ba,H1Bb), C4(H4a,H4b), C7(H7a,H7b), C22(H22a,
 H22b), C24(H24a,H24b), C11(H11a,H11b), C12(H12a,H12b)
6.c Aromatic/amide H refined with riding coordinates:
 C22B(H22d), C23B(H23d), C6A(H6A), C7A(H7Aa), C22A(H22c), C23A(H23c), C6B(H6B),
  C7B(H7Ba), C6(H6)
6.d X=CH2 refined with riding coordinates:
 C19B(H19f,H19g), C19A(H19d,H19e)
6.e Idealised Me refined as rotating group:
 C26A(H26d,H26e,H26f), C28A(H28a,H28b,H28c), C28B(H28d,H28e,H28f), C27(H27a,
 H27b,H27c), C26(H26a,H26b,H26c), C21(H21a,H21b,H21c), C21A(H21d,H21e,H21f),
 C18A(H18d,H18e,H18f), C18B(H18g,H18h,H18i), C21B(H21g,H21h,H21i), C19(H19a,
 H19b,H19c), C18(H18a,H18b,H18c), C27B(H27g,H27h,H27i), C26B(H26g,H26h,H26i),
 C27A(H27d,H27e,H27f)
6.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3)
;
_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 0.2436(6) 0.60951(11) 0.41290(12) 0.0586(11) Uani 1 1 d . U . . .
H1 H 0.1515 0.6103 0.4298 0.088 Uiso 1 1 calc GR . . . .
C25A C 0.3324(16) 0.1782(3) 0.2032(3) 0.113(3) Uani 1 1 d . U . . .
H25A H 0.2809 0.1704 0.1775 0.136 Uiso 1 1 calc R . . . .
C26A C 0.5620(17) 0.1678(3) 0.2044(3) 0.129(3) Uani 1 1 d . U . . .
H26D H 0.6202 0.1756 0.2290 0.155 Uiso 1 1 calc GR . . . .
H26E H 0.6351 0.1822 0.1841 0.155 Uiso 1 1 calc GR . . . .
H26F H 0.5795 0.1391 0.2007 0.155 Uiso 1 1 calc GR . . . .
C2A C 0.0381(9) 0.58672(16) 0.35921(17) 0.0552(15) Uani 1 1 d . U . . .
H2AA H 0.0812 0.6105 0.3445 0.066 Uiso 1 1 calc R . . . .
H2AB H -0.0945 0.5930 0.3723 0.066 Uiso 1 1 calc R . . . .
C9A C 0.8490(8) 0.43616(16) 0.33544(17) 0.0519(14) Uani 1 1 d . U . . .
H9AA H 0.8524 0.4572 0.3551 0.062 Uiso 1 1 calc R . . . .
H9AB H 0.9503 0.4436 0.3155 0.062 Uiso 1 1 calc R . . . .
C11A C 0.9162(9) 0.39629(15) 0.35326(16) 0.0514(14) Uani 1 1 d . U . . .
H11C H 1.0661 0.3978 0.3599 0.062 Uiso 1 1 calc R . . . .
H11D H 0.8371 0.3922 0.3771 0.062 Uiso 1 1 calc R . . . .
C12A C 0.8808(9) 0.36045(15) 0.32712(16) 0.0479(14) Uani 1 1 d . U . . .
H12C H 0.9770 0.3623 0.3052 0.057 Uiso 1 1 calc R . . . .
H12D H 0.9137 0.3356 0.3411 0.057 Uiso 1 1 calc R . . . .
C28A C 0.0796(14) 0.2355(3) 0.1981(2) 0.104(3) Uani 1 1 d . U . . .
H28A H -0.0102 0.2283 0.2195 0.156 Uiso 1 1 calc GR . . . .
H28B H 0.0312 0.2218 0.1752 0.156 Uiso 1 1 calc GR . . . .
H28C H 0.0740 0.2644 0.1941 0.156 Uiso 1 1 calc GR . . . .
C22B C 1.0402(11) 1.02212(17) 0.33100(16) 0.0562(16) Uani 1 1 d . U . . .
H22D H 1.1609 1.0329 0.3428 0.067 Uiso 1 1 calc R . . . .
C23B C 0.8768(13) 1.04502(19) 0.33064(18) 0.0704(18) Uani 1 1 d . U . . .
H23D H 0.7579 1.0359 0.3171 0.084 Uiso 1 1 calc R . . . .
C24B C 0.8615(16) 1.0853(2) 0.3502(2) 0.100(2) Uani 1 1 d . U . . .
H24D H 1.0048 1.0951 0.3563 0.120 Uiso 1 1 calc R . . . .
C28B C 0.737(3) 1.0796(4) 0.3874(3) 0.187(5) Uani 1 1 d . U . . .
H28D H 0.7453 1.1040 0.4026 0.281 Uiso 1 1 calc GR . . . .
H28E H 0.7959 1.0573 0.4018 0.281 Uiso 1 1 calc GR . . . .
H28F H 0.5907 1.0740 0.3814 0.281 Uiso 1 1 calc GR . . . .
C12B C 1.3239(8) 0.89167(15) 0.33161(15) 0.0447(13) Uani 1 1 d . U . . .
H12E H 1.3597 0.9003 0.3056 0.054 Uiso 1 1 calc R . . . .
H12F H 1.4238 0.9044 0.3493 0.054 Uiso 1 1 calc R . . . .
C11B C 1.3450(9) 0.84658(15) 0.33434(15) 0.0469(13) Uani 1 1 d . U . . .
H11E H 1.4933 0.8393 0.3308 0.056 Uiso 1 1 calc R . . . .
H11F H 1.2643 0.8342 0.3135 0.056 Uiso 1 1 calc R . . . .
C2B C 0.4358(9) 0.70366(15) 0.44512(16) 0.0493(14) Uani 1 1 d . U . . .
H2BA H 0.4964 0.6943 0.4693 0.059 Uiso 1 1 calc R . . . .
H2BB H 0.2974 0.6910 0.4420 0.059 Uiso 1 1 calc R . . . .
C19B C 0.6559(11) 0.79943(16) 0.47148(15) 0.0577(16) Uani 1 1 d . U . . .
H19F H 0.7891 0.8119 0.4719 0.069 Uiso 1 1 calc R . . . .
H19G H 0.5506 0.8078 0.4887 0.069 Uiso 1 1 calc R . . . .
O2 O 0.6086(6) 0.64936(9) 0.41118(11) 0.0480(9) Uani 1 1 d D U . . .
H2 H 0.4930 0.6376 0.4122 0.072 Uiso 1 1 calc DGR . . . .
C23 C 1.1844(10) 0.27984(16) 0.43912(18) 0.0595(16) Uani 1 1 d . U . . .
H23A H 1.3297 0.2820 0.4484 0.071 Uiso 1 1 calc R . . . .
H23B H 1.1553 0.3032 0.4228 0.071 Uiso 1 1 calc R . . . .
C27 C 1.2382(15) 0.2021(2) 0.3580(2) 0.094(3) Uani 1 1 d . U . . .
H27A H 1.3288 0.2007 0.3357 0.141 Uiso 1 1 calc GR . . . .
H27B H 1.0928 0.2051 0.3499 0.141 Uiso 1 1 calc GR . . . .
H27C H 1.2528 0.1775 0.3728 0.141 Uiso 1 1 calc GR . . . .
C26 C 1.5285(11) 0.2341(2) 0.3937(2) 0.081(2) Uani 1 1 d . U . . .
H26A H 1.5478 0.2099 0.4089 0.122 Uiso 1 1 calc GR . . . .
H26B H 1.5697 0.2574 0.4086 0.122 Uiso 1 1 calc GR . . . .
H26C H 1.6150 0.2325 0.3708 0.122 Uiso 1 1 calc GR . . . .
C21 C 1.2435(9) 0.32268(14) 0.51733(17) 0.0515(14) Uani 1 1 d . U . . .
H21A H 1.2900 0.2970 0.5275 0.077 Uiso 1 1 calc GR . . . .
H21B H 1.2286 0.3418 0.5381 0.077 Uiso 1 1 calc GR . . . .
H21C H 1.3467 0.3326 0.4991 0.077 Uiso 1 1 calc GR . . . .
C16 C 0.7545(8) 0.34828(14) 0.45493(16) 0.0450(13) Uani 1 1 d . U . . .
H16A H 0.6719 0.3276 0.4683 0.054 Uiso 1 1 calc R . . . .
H16B H 0.7783 0.3393 0.4285 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6362(8) 0.38851(14) 0.45516(15) 0.0427(12) Uani 1 1 d . U . . .
H15A H 0.5862 0.3955 0.4294 0.051 Uiso 1 1 calc R . . . .
H15B H 0.5158 0.3877 0.4727 0.051 Uiso 1 1 calc R . . . .
O3 O 0.8984(6) 0.61665(10) 0.45721(11) 0.0520(10) Uani 1 1 d D U . . .
H3 H 0.8024 0.6250 0.4431 0.078 Uiso 1 1 calc DGR . . . .
C2 C 0.9976(9) 0.59651(15) 0.51938(16) 0.0503(14) Uani 1 1 d . U . . .
H2A H 0.9570 0.5978 0.5464 0.060 Uiso 1 1 calc R . . . .
H2B H 1.1243 0.6130 0.5160 0.060 Uiso 1 1 calc R . . . .
C1 C 1.0465(8) 0.55346(13) 0.50874(15) 0.0420(13) Uani 1 1 d . U . . .
H1A H 1.1571 0.5434 0.5258 0.050 Uiso 1 1 calc R . . . .
H1B H 1.1021 0.5529 0.4825 0.050 Uiso 1 1 calc R . . . .
C3A C 0.2031(9) 0.57670(15) 0.38801(16) 0.0479(14) Uani 1 1 d . U . . .
H3AA H 0.1553 0.5534 0.4034 0.057 Uiso 1 1 calc R . . . .
C4A C 0.4077(8) 0.56609(15) 0.36865(15) 0.0448(13) Uani 1 1 d . U . . .
H4AA H 0.4602 0.5895 0.3545 0.054 Uiso 1 1 calc R . . . .
H4AB H 0.5128 0.5589 0.3881 0.054 Uiso 1 1 calc R . . . .
C5A C 0.3787(9) 0.53150(15) 0.34163(14) 0.0428(13) Uani 1 1 d . U . . .
C6A C 0.5020(8) 0.49907(15) 0.34420(14) 0.0399(12) Uani 1 1 d . U . . .
H6A H 0.6090 0.4999 0.3628 0.048 Uiso 1 1 calc R . . . .
C7A C 0.4886(8) 0.46297(15) 0.32153(14) 0.0425(13) Uani 1 1 d . U . . .
H7AA H 0.3637 0.4591 0.3075 0.051 Uiso 1 1 calc R . . . .
C8A C 0.6344(8) 0.43461(15) 0.31841(14) 0.0413(12) Uani 1 1 d . U . . .
C14A C 0.6069(8) 0.39864(14) 0.29310(14) 0.0395(12) Uani 1 1 d . U . . .
H14A H 0.7130 0.4016 0.2725 0.047 Uiso 1 1 calc R . . . .
C13A C 0.6577(8) 0.35842(14) 0.31275(14) 0.0396(12) Uani 1 1 d . U . . .
C17A C 0.6123(8) 0.32994(15) 0.27913(14) 0.0450(13) Uani 1 1 d . U . . .
H17A H 0.7252 0.3344 0.2600 0.054 Uiso 1 1 calc R . . . .
C20A C 0.5974(10) 0.28435(15) 0.28525(16) 0.0520(14) Uani 1 1 d . U . . .
H20A H 0.4866 0.2791 0.3046 0.062 Uiso 1 1 calc R . . . .
C22A C 0.5324(10) 0.26475(17) 0.24848(17) 0.0578(16) Uani 1 1 d . U . . .
H22C H 0.6169 0.2698 0.2269 0.069 Uiso 1 1 calc R . . . .
C23A C 0.3710(11) 0.24146(18) 0.24359(18) 0.0637(17) Uani 1 1 d . U . . .
H23C H 0.2899 0.2355 0.2654 0.076 Uiso 1 1 calc R . . . .
C24A C 0.3012(11) 0.22319(19) 0.2066(2) 0.0726(19) Uani 1 1 d . U . . .
H24C H 0.3896 0.2355 0.1864 0.087 Uiso 1 1 calc R . . . .
C1A C 0.0052(10) 0.55103(18) 0.3321(2) 0.0627(17) Uani 1 1 d . U . . .
H1AA H -0.0599 0.5288 0.3463 0.075 Uiso 1 1 calc R . . . .
H1AB H -0.0921 0.5590 0.3116 0.075 Uiso 1 1 calc R . . . .
C10A C 0.2058(9) 0.53659(15) 0.31450(17) 0.0508(14) Uani 1 1 d . U . . .
C21A C 0.8017(11) 0.26649(17) 0.2997(2) 0.0706(19) Uani 1 1 d . U . . .
H21D H 0.7883 0.2374 0.3013 0.106 Uiso 1 1 calc GR . . . .
H21E H 0.8328 0.2772 0.3249 0.106 Uiso 1 1 calc GR . . . .
H21F H 0.9150 0.2734 0.2823 0.106 Uiso 1 1 calc GR . . . .
C16A C 0.4089(9) 0.34707(16) 0.26177(15) 0.0489(14) Uani 1 1 d . U . . .
H16C H 0.4104 0.3442 0.2338 0.059 Uiso 1 1 calc R . . . .
H16D H 0.2859 0.3327 0.2719 0.059 Uiso 1 1 calc R . . . .
C15A C 0.3998(9) 0.39154(15) 0.27289(15) 0.0461(13) Uani 1 1 d . U . . .
H15C H 0.3872 0.4087 0.2502 0.055 Uiso 1 1 calc R . . . .
H15D H 0.2806 0.3969 0.2900 0.055 Uiso 1 1 calc R . . . .
C18A C 0.5047(9) 0.35009(16) 0.34544(14) 0.0438(13) Uani 1 1 d . U . . .
H18D H 0.5521 0.3267 0.3598 0.066 Uiso 1 1 calc GR . . . .
H18E H 0.3655 0.3449 0.3351 0.066 Uiso 1 1 calc GR . . . .
H18F H 0.4992 0.3733 0.3623 0.066 Uiso 1 1 calc GR . . . .
C19A C 0.2264(13) 0.53034(17) 0.27788(19) 0.074(2) Uani 1 1 d . U . . .
H19D H 0.3572 0.5222 0.2679 0.088 Uiso 1 1 calc R . . . .
H19E H 0.1106 0.5340 0.2614 0.088 Uiso 1 1 calc R . . . .
C3B C 0.5762(8) 0.69145(14) 0.41264(15) 0.0423(12) Uani 1 1 d . U . . .
H3B H 0.5125 0.7005 0.3882 0.051 Uiso 1 1 calc R . . . .
C4B C 0.7892(8) 0.71053(14) 0.41697(15) 0.0413(12) Uani 1 1 d . U . . .
H4BA H 0.8774 0.7032 0.3950 0.050 Uiso 1 1 calc R . . . .
H4BB H 0.8569 0.7002 0.4402 0.050 Uiso 1 1 calc R . . . .
C5B C 0.7737(8) 0.75579(14) 0.41944(14) 0.0381(12) Uani 1 1 d . U . . .
C6B C 0.9006(8) 0.77889(15) 0.39874(14) 0.0415(12) Uani 1 1 d . U . . .
H6B H 1.0020 0.7655 0.3838 0.050 Uiso 1 1 calc R . . . .
C7B C 0.9004(8) 0.82252(14) 0.39666(13) 0.0395(12) Uani 1 1 d . U . . .
H7BA H 0.7786 0.8360 0.4051 0.047 Uiso 1 1 calc R . . . .
C8B C 1.0588(8) 0.84504(14) 0.38376(13) 0.0371(12) Uani 1 1 d . U . . .
C14B C 1.0488(7) 0.88955(14) 0.38157(12) 0.0341(11) Uani 1 1 d . U . . .
H14B H 1.1623 0.8995 0.3985 0.041 Uiso 1 1 calc R . . . .
C13B C 1.1013(8) 0.90574(14) 0.34123(13) 0.0371(12) Uani 1 1 d . U . . .
C17B C 1.0727(8) 0.95085(14) 0.34868(13) 0.0390(12) Uani 1 1 d . U . . .
H17B H 1.1931 0.9594 0.3648 0.047 Uiso 1 1 calc R . . . .
C20B C 1.0622(9) 0.98056(15) 0.31501(15) 0.0471(14) Uani 1 1 d . U . . .
H20B H 0.9336 0.9745 0.3000 0.057 Uiso 1 1 calc R . . . .
C9B C 1.2689(8) 0.82969(15) 0.37209(14) 0.0422(12) Uani 1 1 d . U . . .
H9BA H 1.2624 0.8003 0.3702 0.051 Uiso 1 1 calc R . . . .
H9BB H 1.3715 0.8364 0.3921 0.051 Uiso 1 1 calc R . . . .
C15B C 0.8542(9) 0.91197(15) 0.39314(14) 0.0430(13) Uani 1 1 d . U . . .
H15E H 0.8463 0.9147 0.4211 0.052 Uiso 1 1 calc R . . . .
H15F H 0.7274 0.8981 0.3840 0.052 Uiso 1 1 calc R . . . .
C16B C 0.8767(9) 0.95308(15) 0.37411(14) 0.0451(13) Uani 1 1 d . U . . .
H16E H 0.8932 0.9742 0.3935 0.054 Uiso 1 1 calc R . . . .
H16F H 0.7517 0.9592 0.3587 0.054 Uiso 1 1 calc R . . . .
C1B C 0.4102(9) 0.74882(15) 0.44632(17) 0.0532(15) Uani 1 1 d . U . . .
H1BA H 0.3293 0.7576 0.4239 0.064 Uiso 1 1 calc R . . . .
H1BB H 0.3302 0.7562 0.4693 0.064 Uiso 1 1 calc R . . . .
C10B C 0.6168(9) 0.77009(14) 0.44675(13) 0.0411(12) Uani 1 1 d . U . . .
C18B C 0.9439(8) 0.89078(16) 0.31153(13) 0.0434(13) Uani 1 1 d . U . . .
H18G H 0.8073 0.9028 0.3164 0.065 Uiso 1 1 calc GR . . . .
H18H H 0.9324 0.8617 0.3132 0.065 Uiso 1 1 calc GR . . . .
H18I H 0.9919 0.8983 0.2861 0.065 Uiso 1 1 calc GR . . . .
C21B C 1.2467(12) 0.97889(18) 0.28829(18) 0.0688(19) Uani 1 1 d . U . . .
H21G H 1.2349 1.0003 0.2695 0.103 Uiso 1 1 calc GR . . . .
H21H H 1.2486 0.9531 0.2753 0.103 Uiso 1 1 calc GR . . . .
H21I H 1.3761 0.9822 0.3027 0.103 Uiso 1 1 calc GR . . . .
C3 C 0.8228(8) 0.61326(14) 0.49523(15) 0.0435(13) Uani 1 1 d . U . . .
H3A H 0.7858 0.6404 0.5048 0.052 Uiso 1 1 calc R . . . .
C4 C 0.6307(8) 0.58693(13) 0.49708(15) 0.0416(12) Uani 1 1 d . U . . .
H4A H 0.5265 0.5967 0.4786 0.050 Uiso 1 1 calc R . . . .
H4B H 0.5683 0.5890 0.5227 0.050 Uiso 1 1 calc R . . . .
C5 C 0.6790(8) 0.54335(14) 0.48871(14) 0.0373(12) Uani 1 1 d . U . . .
C6 C 0.5721(9) 0.52370(15) 0.46304(15) 0.0439(13) Uani 1 1 d . U . . .
H6 H 0.4677 0.5379 0.4496 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6018(9) 0.48053(14) 0.45328(15) 0.0440(13) Uani 1 1 d . U . . .
H7A H 0.6735 0.4784 0.4285 0.053 Uiso 1 1 calc R . . . .
H7B H 0.4637 0.4676 0.4509 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7291(8) 0.45884(13) 0.48324(14) 0.0355(11) Uani 1 1 d . U . . .
H8 H 0.6405 0.4549 0.5063 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8020(8) 0.41796(13) 0.46889(14) 0.0374(12) Uani 1 1 d . U . . .
H14 H 0.8957 0.4232 0.4468 0.045 Uiso 1 1 calc R . . . .
C13 C 0.9316(8) 0.39414(13) 0.49777(13) 0.0353(11) Uani 1 1 d . U . . .
C17 C 0.9655(8) 0.35468(13) 0.47531(14) 0.0395(12) Uani 1 1 d . U . . .
H17 H 1.0731 0.3600 0.4554 0.047 Uiso 1 1 calc R . . . .
C20 C 1.0348(9) 0.31744(13) 0.49757(16) 0.0458(13) Uani 1 1 d . U . . .
H20 H 0.9284 0.3129 0.5179 0.055 Uiso 1 1 calc R . . . .
C22 C 1.0362(9) 0.27984(15) 0.47252(18) 0.0538(15) Uani 1 1 d . U . . .
H22A H 1.0707 0.2567 0.4888 0.065 Uiso 1 1 calc R . . . .
H22B H 0.8931 0.2756 0.4627 0.065 Uiso 1 1 calc R . . . .
C24 C 1.1603(10) 0.24160(16) 0.41594(18) 0.0593(16) Uani 1 1 d . U . . .
H24A H 1.1854 0.2186 0.4329 0.071 Uiso 1 1 calc R . . . .
H24B H 1.0142 0.2399 0.4070 0.071 Uiso 1 1 calc R . . . .
C25 C 1.3009(11) 0.23785(19) 0.38246(18) 0.0656(18) Uani 1 1 d . U . . .
H25 H 1.2853 0.2625 0.3667 0.079 Uiso 1 1 calc R . . . .
C10 C 0.8578(8) 0.52528(13) 0.51104(13) 0.0358(11) Uani 1 1 d . U . . .
C19 C 0.7879(11) 0.52038(16) 0.55260(15) 0.0549(16) Uani 1 1 d . U . . .
H19A H 0.7288 0.5456 0.5617 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.9082 0.5131 0.5683 0.082 Uiso 1 1 calc GR . . . .
H19C H 0.6821 0.4994 0.5542 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.9188(8) 0.48393(13) 0.49405(13) 0.0343(11) Uani 1 1 d . U . . .
H9 H 0.9938 0.4897 0.4698 0.041 Uiso 1 1 calc R . . . .
C11 C 1.0753(9) 0.46104(14) 0.51926(14) 0.0436(13) Uani 1 1 d . U . . .
H11A H 1.2063 0.4766 0.5208 0.052 Uiso 1 1 calc R . . . .
H11B H 1.0172 0.4590 0.5452 0.052 Uiso 1 1 calc R . . . .
C12 C 1.1264(8) 0.41897(13) 0.50498(15) 0.0410(12) Uani 1 1 d . U . . .
H12A H 1.2075 0.4210 0.4812 0.049 Uiso 1 1 calc R . . . .
H12B H 1.2145 0.4053 0.5240 0.049 Uiso 1 1 calc R . . . .
C18 C 0.8114(9) 0.38608(15) 0.53430(14) 0.0465(13) Uani 1 1 d . U . . .
H18A H 0.9001 0.3712 0.5520 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.6863 0.3704 0.5285 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.7704 0.4115 0.5459 0.070 Uiso 1 1 calc GR . . . .
C25B C 0.7480(18) 1.1162(3) 0.3282(3) 0.123(3) Uani 1 1 d . U . . .
H25B H 0.7355 1.1403 0.3447 0.147 Uiso 1 1 calc R . . . .
C27B C 0.539(2) 1.1061(4) 0.3151(4) 0.187(5) Uani 1 1 d . U . . .
H27G H 0.4715 1.1301 0.3049 0.224 Uiso 1 1 calc GR . . . .
H27H H 0.4570 1.0957 0.3363 0.224 Uiso 1 1 calc GR . . . .
H27I H 0.5483 1.0858 0.2951 0.224 Uiso 1 1 calc GR . . . .
C26B C 0.893(2) 1.1271(3) 0.2951(3) 0.171(5) Uani 1 1 d . U . . .
H26G H 0.9030 1.1045 0.2775 0.205 Uiso 1 1 calc GR . . . .
H26H H 1.0326 1.1333 0.3050 0.205 Uiso 1 1 calc GR . . . .
H26I H 0.8376 1.1503 0.2817 0.205 Uiso 1 1 calc GR . . . .
C27A C 0.204(2) 0.1563(3) 0.2309(3) 0.157(4) Uani 1 1 d . U . . .
H27D H 0.2310 0.1276 0.2287 0.235 Uiso 1 1 calc GR . . . .
H27E H 0.0558 0.1615 0.2259 0.235 Uiso 1 1 calc GR . . . .
H27F H 0.2386 0.1652 0.2566 0.235 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 0.8400 . ?
O1 C3A 1.431(6) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.512(13) . ?
C25A C24A 1.527(11) . ?
C25A C27A 1.476(13) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.505(8) . ?
C2A C1A 1.547(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C11A 1.539(7) . ?
C9A C8A 1.502(7) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.532(7) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.519(8) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C24A 1.509(11) . ?
C22B H22D 0.9500 . ?
C22B C23B 1.299(9) . ?
C22B C20B 1.510(8) . ?
C23B H23D 0.9500 . ?
C23B C24B 1.520(10) . ?
C24B H24D 1.0000 . ?
C24B C28B 1.547(13) . ?
C24B C25B 1.486(12) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C12B C11B 1.521(7) . ?
C12B C13B 1.540(7) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C11B C9B 1.527(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.513(7) . ?
C2B C1B 1.524(7) . ?
C19B H19F 0.9500 . ?
C19B H19G 0.9500 . ?
C19B C10B 1.338(7) . ?
O2 H2 0.8400 . ?
O2 C3B 1.428(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.513(8) . ?
C23 C24 1.529(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.531(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.518(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.519(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.548(7) . ?
C16 C17 1.546(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.530(7) . ?
O3 H3 0.8400 . ?
O3 C3 1.430(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.524(7) . ?
C2 C3 1.516(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C10 1.537(7) . ?
C3A H3AA 1.0000 . ?
C3A C4A 1.521(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.513(7) . ?
C5A C6A 1.347(7) . ?
C5A C10A 1.474(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.453(7) . ?
C7A H7AA 0.9500 . ?
C7A C8A 1.338(7) . ?
C8A C14A 1.511(7) . ?
C14A H14A 1.0000 . ?
C14A C13A 1.551(7) . ?
C14A C15A 1.526(7) . ?
C13A C17A 1.550(7) . ?
C13A C18A 1.539(7) . ?
C17A H17A 1.0000 . ?
C17A C20A 1.547(7) . ?
C17A C16A 1.551(8) . ?
C20A H20A 1.0000 . ?
C20A C22A 1.512(8) . ?
C20A C21A 1.528(9) . ?
C22A H22C 0.9500 . ?
C22A C23A 1.308(8) . ?
C23A H23C 0.9500 . ?
C23A C24A 1.510(9) . ?
C24A H24C 1.0000 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C10A 1.507(9) . ?
C10A C19A 1.315(8) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C15A 1.543(7) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9500 . ?
C19A H19E 0.9500 . ?
C3B H3B 1.0000 . ?
C3B C4B 1.516(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.523(6) . ?
C5B C6B 1.340(7) . ?
C5B C10B 1.473(7) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.465(7) . ?
C7B H7BA 0.9500 . ?
C7B C8B 1.345(7) . ?
C8B C14B 1.496(7) . ?
C8B C9B 1.500(7) . ?
C14B H14B 1.0000 . ?
C14B C13B 1.559(6) . ?
C14B C15B 1.513(7) . ?
C13B C17B 1.547(7) . ?
C13B C18B 1.538(7) . ?
C17B H17B 1.0000 . ?
C17B C20B 1.551(7) . ?
C17B C16B 1.545(7) . ?
C20B H20B 1.0000 . ?
C20B C21B 1.513(8) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C15B C16B 1.540(7) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C10B 1.505(8) . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C3 H3A 1.0000 . ?
C3 C4 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(6) . ?
C5 C6 1.313(7) . ?
C5 C10 1.517(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.500(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(7) . ?
C8 H8 1.0000 . ?
C8 C14 1.534(6) . ?
C8 C9 1.527(7) . ?
C14 H14 1.0000 . ?
C14 C13 1.538(7) . ?
C13 C17 1.557(6) . ?
C13 C12 1.522(7) . ?
C13 C18 1.525(7) . ?
C17 H17 1.0000 . ?
C17 C20 1.541(7) . ?
C20 H20 1.0000 . ?
C20 C22 1.540(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.490(9) . ?
C25 H25 1.0000 . ?
C10 C19 1.542(7) . ?
C10 C9 1.560(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C11 1.544(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.533(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25B H25B 1.0000 . ?
C25B C27B 1.456(16) . ?
C25B C26B 1.538(15) . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
C3A O1 H1 109.5 . . ?
C26A C25A H25A 106.6 . . ?
C26A C25A C24A 110.6(8) . . ?
C24A C25A H25A 106.6 . . ?
C27A C25A H25A 106.6 . . ?
C27A C25A C26A 114.4(10) . . ?
C27A C25A C24A 111.5(9) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H2AA C2A H2AB 108.2 . . ?
C3A C2A H2AA 109.7 . . ?
C3A C2A H2AB 109.7 . . ?
C3A C2A C1A 109.9(4) . . ?
C1A C2A H2AA 109.7 . . ?
C1A C2A H2AB 109.7 . . ?
H9AA C9A H9AB 107.8 . . ?
C11A C9A H9AA 109.0 . . ?
C11A C9A H9AB 109.0 . . ?
C8A C9A H9AA 109.0 . . ?
C8A C9A H9AB 109.0 . . ?
C8A C9A C11A 112.9(5) . . ?
C9A C11A H11C 108.9 . . ?
C9A C11A H11D 108.9 . . ?
H11C C11A H11D 107.7 . . ?
C12A C11A C9A 113.2(5) . . ?
C12A C11A H11C 108.9 . . ?
C12A C11A H11D 108.9 . . ?
C11A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A C11A 112.0(4) . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
C23B C22B H22D 115.9 . . ?
C23B C22B C20B 128.1(6) . . ?
C20B C22B H22D 115.9 . . ?
C22B C23B H23D 117.5 . . ?
C22B C23B C24B 125.0(7) . . ?
C24B C23B H23D 117.5 . . ?
C23B C24B H24D 109.4 . . ?
C23B C24B C28B 108.0(7) . . ?
C28B C24B H24D 109.4 . . ?
C25B C24B C23B 114.4(8) . . ?
C25B C24B H24D 109.4 . . ?
C25B C24B C28B 106.0(9) . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
H12E C12B H12F 107.9 . . ?
C11B C12B H12E 109.2 . . ?
C11B C12B H12F 109.2 . . ?
C11B C12B C13B 111.9(4) . . ?
C13B C12B H12E 109.2 . . ?
C13B C12B H12F 109.2 . . ?
C12B C11B H11E 108.9 . . ?
C12B C11B H11F 108.9 . . ?
C12B C11B C9B 113.3(4) . . ?
H11E C11B H11F 107.7 . . ?
C9B C11B H11E 108.9 . . ?
C9B C11B H11F 108.9 . . ?
H2BA C2B H2BB 108.1 . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C3B C2B C1B 110.8(4) . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H19F C19B H19G 120.0 . . ?
C10B C19B H19F 120.0 . . ?
C10B C19B H19G 120.0 . . ?
C3B O2 H2 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.7(5) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H16A C16 H16B 108.5 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
C17 C16 C15 107.8(4) . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C14 C15 C16 102.9(4) . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C3 O3 H3 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C3 C2 C1 111.4(4) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C2 C1 C10 114.0(4) . . ?
H1A C1 H1B 107.6 . . ?
C10 C1 H1A 108.7 . . ?
C10 C1 H1B 108.7 . . ?
O1 C3A C2A 111.7(4) . . ?
O1 C3A H3AA 109.0 . . ?
O1 C3A C4A 107.4(4) . . ?
C2A C3A H3AA 109.0 . . ?
C2A C3A C4A 110.9(4) . . ?
C4A C3A H3AA 109.0 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A C3A 110.9(4) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C6A C5A C4A 120.3(5) . . ?
C6A C5A C10A 125.3(5) . . ?
C10A C5A C4A 114.4(5) . . ?
C5A C6A H6A 116.5 . . ?
C5A C6A C7A 127.0(5) . . ?
C7A C6A H6A 116.5 . . ?
C6A C7A H7AA 116.7 . . ?
C8A C7A C6A 126.6(5) . . ?
C8A C7A H7AA 116.7 . . ?
C9A C8A C14A 111.7(4) . . ?
C7A C8A C9A 125.6(5) . . ?
C7A C8A C14A 122.3(5) . . ?
C8A C14A H14A 105.6 . . ?
C8A C14A C13A 114.0(4) . . ?
C8A C14A C15A 120.1(4) . . ?
C13A C14A H14A 105.6 . . ?
C15A C14A H14A 105.6 . . ?
C15A C14A C13A 104.8(4) . . ?
C12A C13A C14A 107.9(4) . . ?
C12A C13A C17A 117.4(4) . . ?
C12A C13A C18A 111.0(4) . . ?
C17A C13A C14A 98.9(4) . . ?
C18A C13A C14A 111.0(4) . . ?
C18A C13A C17A 110.0(4) . . ?
C13A C17A H17A 106.7 . . ?
C13A C17A C16A 103.4(4) . . ?
C20A C17A C13A 120.9(4) . . ?
C20A C17A H17A 106.7 . . ?
C20A C17A C16A 111.6(5) . . ?
C16A C17A H17A 106.7 . . ?
C17A C20A H20A 108.2 . . ?
C22A C20A C17A 109.1(4) . . ?
C22A C20A H20A 108.2 . . ?
C22A C20A C21A 110.6(5) . . ?
C21A C20A C17A 112.4(5) . . ?
C21A C20A H20A 108.2 . . ?
C20A C22A H22C 116.9 . . ?
C23A C22A C20A 126.2(6) . . ?
C23A C22A H22C 116.9 . . ?
C22A C23A H23C 116.9 . . ?
C22A C23A C24A 126.2(6) . . ?
C24A C23A H23C 116.9 . . ?
C25A C24A H24C 106.2 . . ?
C28A C24A C25A 112.2(7) . . ?
C28A C24A C23A 109.8(6) . . ?
C28A C24A H24C 106.2 . . ?
C23A C24A C25A 115.4(7) . . ?
C23A C24A H24C 106.2 . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C10A C1A C2A 112.8(5) . . ?
C10A C1A H1AA 109.0 . . ?
C10A C1A H1AB 109.0 . . ?
C5A C10A C1A 114.3(5) . . ?
C19A C10A C5A 122.9(6) . . ?
C19A C10A C1A 122.7(6) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17A C16A H16C 110.4 . . ?
C17A C16A H16D 110.4 . . ?
H16C C16A H16D 108.6 . . ?
C15A C16A C17A 106.8(4) . . ?
C15A C16A H16C 110.4 . . ?
C15A C16A H16D 110.4 . . ?
C14A C15A C16A 103.7(4) . . ?
C14A C15A H15C 111.0 . . ?
C14A C15A H15D 111.0 . . ?
C16A C15A H15C 111.0 . . ?
C16A C15A H15D 111.0 . . ?
H15C C15A H15D 109.0 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C10A C19A H19D 120.0 . . ?
C10A C19A H19E 120.0 . . ?
H19D C19A H19E 120.0 . . ?
C2B C3B H3B 109.1 . . ?
C2B C3B C4B 110.2(4) . . ?
O2 C3B C2B 112.4(4) . . ?
O2 C3B H3B 109.1 . . ?
O2 C3B C4B 106.9(4) . . ?
C4B C3B H3B 109.1 . . ?
C3B C4B H4BA 109.3 . . ?
C3B C4B H4BB 109.3 . . ?
C3B C4B C5B 111.6(4) . . ?
H4BA C4B H4BB 108.0 . . ?
C5B C4B H4BA 109.3 . . ?
C5B C4B H4BB 109.3 . . ?
C6B C5B C4B 120.4(5) . . ?
C6B C5B C10B 125.6(5) . . ?
C10B C5B C4B 114.0(4) . . ?
C5B C6B H6B 116.4 . . ?
C5B C6B C7B 127.2(5) . . ?
C7B C6B H6B 116.4 . . ?
C6B C7B H7BA 117.4 . . ?
C8B C7B C6B 125.3(5) . . ?
C8B C7B H7BA 117.4 . . ?
C7B C8B C14B 123.1(5) . . ?
C7B C8B C9B 125.3(5) . . ?
C14B C8B C9B 111.5(4) . . ?
C8B C14B H14B 105.8 . . ?
C8B C14B C13B 112.6(4) . . ?
C8B C14B C15B 121.1(4) . . ?
C13B C14B H14B 105.8 . . ?
C15B C14B H14B 105.8 . . ?
C15B C14B C13B 104.5(4) . . ?
C12B C13B C14B 107.1(4) . . ?
C12B C13B C17B 116.5(4) . . ?
C17B C13B C14B 99.2(4) . . ?
C18B C13B C12B 111.0(4) . . ?
C18B C13B C14B 111.5(4) . . ?
C18B C13B C17B 110.9(4) . . ?
C13B C17B H17B 106.5 . . ?
C13B C17B C20B 120.2(4) . . ?
C20B C17B H17B 106.5 . . ?
C16B C17B C13B 104.0(4) . . ?
C16B C17B H17B 106.5 . . ?
C16B C17B C20B 112.2(4) . . ?
C22B C20B C17B 108.1(4) . . ?
C22B C20B H20B 108.0 . . ?
C22B C20B C21B 109.9(5) . . ?
C17B C20B H20B 108.0 . . ?
C21B C20B C17B 114.8(5) . . ?
C21B C20B H20B 108.0 . . ?
C11B C9B H9BA 108.9 . . ?
C11B C9B H9BB 108.9 . . ?
C8B C9B C11B 113.5(4) . . ?
C8B C9B H9BA 108.9 . . ?
C8B C9B H9BB 108.9 . . ?
H9BA C9B H9BB 107.7 . . ?
C14B C15B H15E 110.9 . . ?
C14B C15B H15F 110.9 . . ?
C14B C15B C16B 104.5(4) . . ?
H15E C15B H15F 108.9 . . ?
C16B C15B H15E 110.9 . . ?
C16B C15B H15F 110.9 . . ?
C17B C16B H16E 110.4 . . ?
C17B C16B H16F 110.4 . . ?
C15B C16B C17B 106.6(4) . . ?
C15B C16B H16E 110.4 . . ?
C15B C16B H16F 110.4 . . ?
H16E C16B H16F 108.6 . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?
C10B C1B C2B 112.1(4) . . ?
C10B C1B H1BA 109.2 . . ?
C10B C1B H1BB 109.2 . . ?
C19B C10B C5B 122.5(5) . . ?
C19B C10B C1B 121.3(5) . . ?
C5B C10B C1B 116.1(4) . . ?
C13B C18B H18G 109.5 . . ?
C13B C18B H18H 109.5 . . ?
C13B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C20B C21B H21G 109.5 . . ?
C20B C21B H21H 109.5 . . ?
C20B C21B H21I 109.5 . . ?
H21G C21B H21H 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
O3 C3 C2 107.8(4) . . ?
O3 C3 H3A 108.9 . . ?
O3 C3 C4 111.2(4) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 C4 111.1(4) . . ?
C4 C3 H3A 108.9 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.7(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 C10 123.5(4) . . ?
C10 C5 C4 115.9(4) . . ?
C5 C6 H6 117.4 . . ?
C5 C6 C7 125.2(5) . . ?
C7 C6 H6 117.4 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.7(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8 108.8 . . ?
C7 C8 C14 111.2(4) . . ?
C7 C8 C9 109.7(4) . . ?
C14 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C9 C8 C14 109.4(4) . . ?
C15 C14 C8 118.0(4) . . ?
C15 C14 H14 106.5 . . ?
C15 C14 C13 104.5(4) . . ?
C8 C14 H14 106.5 . . ?
C8 C14 C13 114.2(4) . . ?
C13 C14 H14 106.5 . . ?
C14 C13 C17 100.4(4) . . ?
C12 C13 C14 105.6(4) . . ?
C12 C13 C17 115.8(4) . . ?
C12 C13 C18 111.7(4) . . ?
C18 C13 C14 112.2(4) . . ?
C18 C13 C17 110.4(4) . . ?
C16 C17 C13 103.4(4) . . ?
C16 C17 H17 107.6 . . ?
C13 C17 H17 107.6 . . ?
C20 C17 C16 112.1(4) . . ?
C20 C17 C13 118.0(4) . . ?
C20 C17 H17 107.6 . . ?
C21 C20 C17 113.2(4) . . ?
C21 C20 H20 106.9 . . ?
C21 C20 C22 110.7(4) . . ?
C17 C20 H20 106.9 . . ?
C22 C20 C17 111.9(4) . . ?
C22 C20 H20 106.9 . . ?
C23 C22 C20 116.8(4) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C20 C22 H22A 108.1 . . ?
C20 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 115.7(5) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 C27 109.5(6) . . ?
C26 C25 H25 108.0 . . ?
C24 C25 C27 110.7(6) . . ?
C24 C25 C26 112.4(5) . . ?
C24 C25 H25 108.0 . . ?
C1 C10 C19 110.2(4) . . ?
C1 C10 C9 109.2(4) . . ?
C5 C10 C1 108.8(4) . . ?
C5 C10 C19 108.4(4) . . ?
C5 C10 C9 110.2(4) . . ?
C19 C10 C9 110.1(4) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C9 C10 112.7(4) . . ?
C8 C9 H9 106.0 . . ?
C8 C9 C11 112.8(4) . . ?
C10 C9 H9 106.0 . . ?
C11 C9 C10 112.6(4) . . ?
C11 C9 H9 106.0 . . ?
C9 C11 H11A 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C9 114.0(4) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C13 C12 C11 112.5(4) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24B C25B H25B 107.4 . . ?
C24B C25B C26B 105.4(9) . . ?
C27B C25B C24B 117.1(10) . . ?
C27B C25B H25B 107.4 . . ?
C27B C25B C26B 111.8(11) . . ?
C26B C25B H25B 107.4 . . ?
C25B C27B H27G 109.5 . . ?
C25B C27B H27H 109.5 . . ?
C25B C27B H27I 109.5 . . ?
H27G C27B H27H 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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 C3A C4A C5A -179.9(4) . . . . ?
C26A C25A C24A C28A 169.1(8) . . . . ?
C26A C25A C24A C23A -64.1(11) . . . . ?
C2A C3A C4A C5A -57.7(6) . . . . ?
C2A C1A C10A C5A 46.9(7) . . . . ?
C2A C1A C10A C19A -130.9(6) . . . . ?
C9A C11A C12A C13A -53.3(6) . . . . ?
C9A C8A C14A C13A 54.6(6) . . . . ?
C9A C8A C14A C15A -179.8(5) . . . . ?
C11A C9A C8A C7A 137.6(5) . . . . ?
C11A C9A C8A C14A -48.7(6) . . . . ?
C11A C12A C13A C14A 55.6(6) . . . . ?
C11A C12A C13A C17A 166.1(4) . . . . ?
C11A C12A C13A C18A -66.2(6) . . . . ?
C12A C13A C17A C20A 76.3(6) . . . . ?
C12A C13A C17A C16A -157.9(4) . . . . ?
C22B C23B C24B C28B -101.7(11) . . . . ?
C22B C23B C24B C25B 140.5(9) . . . . ?
C23B C22B C20B C17B -107.9(7) . . . . ?
C23B C22B C20B C21B 126.1(7) . . . . ?
C23B C24B C25B C27B 53.8(14) . . . . ?
C23B C24B C25B C26B -71.2(11) . . . . ?
C28B C24B C25B C27B -65.2(14) . . . . ?
C28B C24B C25B C26B 169.8(10) . . . . ?
C12B C11B C9B C8B 48.2(6) . . . . ?
C12B C13B C17B C20B 78.3(6) . . . . ?
C12B C13B C17B C16B -155.1(4) . . . . ?
C11B C12B C13B C14B 56.1(5) . . . . ?
C11B C12B C13B C17B 166.1(4) . . . . ?
C11B C12B C13B C18B -65.7(5) . . . . ?
C2B C3B C4B C5B -56.7(6) . . . . ?
C2B C1B C10B C19B -132.3(5) . . . . ?
C2B C1B C10B C5B 45.7(6) . . . . ?
O2 C3B C4B C5B -179.2(4) . . . . ?
C23 C24 C25 C27 -170.6(6) . . . . ?
C23 C24 C25 C26 66.5(8) . . . . ?
C21 C20 C22 C23 -64.9(6) . . . . ?
C16 C15 C14 C8 -163.4(4) . . . . ?
C16 C15 C14 C13 -35.3(5) . . . . ?
C16 C17 C20 C21 179.0(4) . . . . ?
C16 C17 C20 C22 53.1(6) . . . . ?
C15 C16 C17 C13 17.7(5) . . . . ?
C15 C16 C17 C20 145.9(4) . . . . ?
C15 C14 C13 C17 46.3(5) . . . . ?
C15 C14 C13 C12 167.1(4) . . . . ?
C15 C14 C13 C18 -70.9(5) . . . . ?
O3 C3 C4 C5 68.6(5) . . . . ?
C2 C1 C10 C5 51.6(6) . . . . ?
C2 C1 C10 C19 -67.1(6) . . . . ?
C2 C1 C10 C9 171.9(4) . . . . ?
C2 C3 C4 C5 -51.5(6) . . . . ?
C1 C2 C3 O3 -67.7(5) . . . . ?
C1 C2 C3 C4 54.4(6) . . . . ?
C1 C10 C9 C8 -161.3(4) . . . . ?
C1 C10 C9 C11 69.8(5) . . . . ?
C3A C2A C1A C10A -52.6(7) . . . . ?
C3A C4A C5A C6A -126.9(5) . . . . ?
C3A C4A C5A C10A 51.4(6) . . . . ?
C4A C5A C6A C7A 177.4(5) . . . . ?
C4A C5A C10A C1A -46.6(6) . . . . ?
C4A C5A C10A C19A 131.3(6) . . . . ?
C5A C6A C7A C8A 164.9(5) . . . . ?
C6A C5A C10A C1A 131.6(6) . . . . ?
C6A C5A C10A C19A -50.5(8) . . . . ?
C6A C7A C8A C9A -5.2(9) . . . . ?
C6A C7A C8A C14A -178.3(5) . . . . ?
C7A C8A C14A C13A -131.5(5) . . . . ?
C7A C8A C14A C15A -5.9(7) . . . . ?
C8A C9A C11A C12A 48.8(6) . . . . ?
C8A C14A C13A C12A -57.5(5) . . . . ?
C8A C14A C13A C17A 179.9(4) . . . . ?
C8A C14A C13A C18A 64.4(6) . . . . ?
C8A C14A C15A C16A -161.9(4) . . . . ?
C14A C13A C17A C20A -168.1(5) . . . . ?
C14A C13A C17A C16A -42.3(5) . . . . ?
C13A C14A C15A C16A -32.1(5) . . . . ?
C13A C17A C20A C22A 174.8(5) . . . . ?
C13A C17A C20A C21A -62.2(7) . . . . ?
C13A C17A C16A C15A 24.1(5) . . . . ?
C17A C20A C22A C23A -124.1(6) . . . . ?
C17A C16A C15A C14A 4.7(5) . . . . ?
C20A C17A C16A C15A 155.7(4) . . . . ?
C20A C22A C23A C24A 177.4(6) . . . . ?
C22A C23A C24A C25A 109.5(8) . . . . ?
C22A C23A C24A C28A -122.5(8) . . . . ?
C1A C2A C3A O1 177.9(5) . . . . ?
C1A C2A C3A C4A 58.2(6) . . . . ?
C10A C5A C6A C7A -0.8(8) . . . . ?
C21A C20A C22A C23A 111.8(7) . . . . ?
C16A C17A C20A C22A 52.9(6) . . . . ?
C16A C17A C20A C21A 176.0(5) . . . . ?
C15A C14A C13A C12A 169.2(4) . . . . ?
C15A C14A C13A C17A 46.6(5) . . . . ?
C15A C14A C13A C18A -68.9(5) . . . . ?
C18A C13A C17A C20A -51.8(6) . . . . ?
C18A C13A C17A C16A 74.0(5) . . . . ?
C3B C2B C1B C10B -53.0(6) . . . . ?
C3B C4B C5B C6B -133.3(5) . . . . ?
C3B C4B C5B C10B 48.7(6) . . . . ?
C4B C5B C6B C7B 177.4(5) . . . . ?
C4B C5B C10B C19B 134.4(5) . . . . ?
C4B C5B C10B C1B -43.6(6) . . . . ?
C5B C6B C7B C8B 162.0(5) . . . . ?
C6B C5B C10B C19B -43.5(8) . . . . ?
C6B C5B C10B C1B 138.6(5) . . . . ?
C6B C7B C8B C14B 178.8(4) . . . . ?
C6B C7B C8B C9B -5.0(8) . . . . ?
C7B C8B C14B C13B -126.2(5) . . . . ?
C7B C8B C14B C15B -1.5(7) . . . . ?
C7B C8B C9B C11B 133.4(5) . . . . ?
C8B C14B C13B C12B -59.6(5) . . . . ?
C8B C14B C13B C17B 178.9(4) . . . . ?
C8B C14B C13B C18B 62.0(6) . . . . ?
C8B C14B C15B C16B -160.7(4) . . . . ?
C14B C8B C9B C11B -50.1(6) . . . . ?
C14B C13B C17B C20B -167.2(5) . . . . ?
C14B C13B C17B C16B -40.6(5) . . . . ?
C14B C15B C16B C17B 6.1(5) . . . . ?
C13B C12B C11B C9B -52.2(6) . . . . ?
C13B C14B C15B C16B -32.3(5) . . . . ?
C13B C17B C20B C22B -178.4(5) . . . . ?
C13B C17B C20B C21B -55.4(7) . . . . ?
C13B C17B C16B C15B 22.3(5) . . . . ?
C20B C22B C23B C24B 174.7(6) . . . . ?
C20B C17B C16B C15B 153.8(4) . . . . ?
C9B C8B C14B C13B 57.1(5) . . . . ?
C9B C8B C14B C15B -178.1(4) . . . . ?
C15B C14B C13B C12B 167.0(4) . . . . ?
C15B C14B C13B C17B 45.5(5) . . . . ?
C15B C14B C13B C18B -71.4(5) . . . . ?
C16B C17B C20B C22B 58.9(6) . . . . ?
C16B C17B C20B C21B -178.1(5) . . . . ?
C1B C2B C3B O2 178.4(5) . . . . ?
C1B C2B C3B C4B 59.3(6) . . . . ?
C10B C5B C6B C7B -4.9(9) . . . . ?
C18B C13B C17B C20B -49.9(6) . . . . ?
C18B C13B C17B C16B 76.7(5) . . . . ?
C3 C2 C1 C10 -56.2(6) . . . . ?
C3 C4 C5 C6 -128.1(5) . . . . ?
C3 C4 C5 C10 50.6(6) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
C4 C5 C10 C1 -48.9(5) . . . . ?
C4 C5 C10 C19 70.9(5) . . . . ?
C4 C5 C10 C9 -168.6(4) . . . . ?
C5 C6 C7 C8 15.1(8) . . . . ?
C5 C10 C9 C8 -41.9(5) . . . . ?
C5 C10 C9 C11 -170.8(4) . . . . ?
C6 C5 C10 C1 129.8(5) . . . . ?
C6 C5 C10 C19 -110.4(5) . . . . ?
C6 C5 C10 C9 10.1(7) . . . . ?
C6 C7 C8 C14 -166.7(4) . . . . ?
C6 C7 C8 C9 -45.5(6) . . . . ?
C7 C8 C14 C15 -56.5(6) . . . . ?
C7 C8 C14 C13 -179.8(4) . . . . ?
C7 C8 C9 C10 60.8(5) . . . . ?
C7 C8 C9 C11 -170.4(4) . . . . ?
C8 C14 C13 C17 176.7(4) . . . . ?
C8 C14 C13 C12 -62.6(5) . . . . ?
C8 C14 C13 C18 59.4(5) . . . . ?
C8 C9 C11 C12 46.8(6) . . . . ?
C14 C8 C9 C10 -176.9(4) . . . . ?
C14 C8 C9 C11 -48.1(5) . . . . ?
C14 C13 C17 C16 -38.4(5) . . . . ?
C14 C13 C17 C20 -162.9(4) . . . . ?
C14 C13 C12 C11 57.4(5) . . . . ?
C13 C17 C20 C21 -60.9(6) . . . . ?
C13 C17 C20 C22 173.2(4) . . . . ?
C17 C16 C15 C14 10.4(5) . . . . ?
C17 C13 C12 C11 167.5(4) . . . . ?
C17 C20 C22 C23 62.4(6) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
C24 C23 C22 C20 -177.2(5) . . . . ?
C10 C5 C6 C7 3.3(8) . . . . ?
C10 C9 C11 C12 175.7(4) . . . . ?
C19 C10 C9 C8 77.6(5) . . . . ?
C19 C10 C9 C11 -51.3(6) . . . . ?
C9 C8 C14 C15 -177.9(4) . . . . ?
C9 C8 C14 C13 58.8(5) . . . . ?
C9 C11 C12 C13 -52.6(6) . . . . ?
C12 C13 C17 C16 -151.5(4) . . . . ?
C12 C13 C17 C20 84.0(6) . . . . ?
C18 C13 C17 C16 80.2(5) . . . . ?
C18 C13 C17 C20 -44.3(6) . . . . ?
C18 C13 C12 C11 -64.9(5) . . . . ?
C27A C25A C24A C28A -62.4(11) . . . . ?
C27A C25A C24A C23A 64.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(3)
2 1(3)

####################################################################### 
# 
# 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_mo_20171131_cis-trans-2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1879757'
loop_
_audit_author_name
_audit_author_address
'Jian-Rong Wang'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-06-10 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         '3(C10 H20 O)'
_chemical_formula_sum            'C30 H60 O3'
_chemical_formula_weight         468.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.3307(14)
_cell_length_b                   29.143(6)
_cell_length_c                   16.376(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.228(5)
_cell_angle_gamma                90
_cell_volume                     2990.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1904
_cell_measurement_temperature    173
_cell_measurement_theta_max      18.808
_cell_measurement_theta_min      2.514
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0828 before and 0.0628 after correction. The Ratio of minimum to maximum transmission is 0.8274. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.19
_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  0.1007
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3157
_reflns_number_total             5271
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.170
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      0.970
_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)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1512
_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 Ternary CH refined with riding coordinates:
 C4A(H4A), C1A(H1A), C4B(H4B), C1B(H1B), C1(H1C), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C3A(H3AA,H3AB), C2A(H2AA,H2AB), C5B(H5BA,
 H5BB), C6B(H6BA,H6BB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C2(H2A,H2B), C3(H3A,
 H3B), C5(H5A,H5B), C6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C8A(H8AA,H8AB,H8AC), C10B(H10D,
 H10E,H10F), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.223
;
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
O2 O 0.4624(3) 0.35290(5) 0.62097(9) 0.0408(4) Uani 1 1 d . . . . .
H2 H 0.354(4) 0.3311(9) 0.6100(15) 0.061 Uiso 1 1 d R . . . .
O3 O 0.1132(3) 0.29674(6) 0.60259(10) 0.0435(4) Uani 1 1 d . . . . .
H3 H 0.022(4) 0.3076(9) 0.6373(16) 0.065 Uiso 1 1 d R . . . .
O1 O 0.8471(3) 0.32730(6) 0.70690(9) 0.0424(4) Uani 1 1 d . . . . .
H1 H 0.720(5) 0.3373(9) 0.6800(16) 0.064 Uiso 1 1 d R . . . .
C9A C 0.3593(6) 0.49066(10) 0.77522(16) 0.0794(11) Uani 1 1 d . . . . .
H9AA H 0.4943 0.4753 0.7954 0.119 Uiso 1 1 calc GR . . . .
H9AB H 0.2430 0.4682 0.7694 0.119 Uiso 1 1 calc GR . . . .
H9AC H 0.3314 0.5145 0.8146 0.119 Uiso 1 1 calc GR . . . .
C7A C 0.3738(4) 0.51271(8) 0.69116(13) 0.0384(6) Uani 1 1 d . . . . .
C4A C 0.4030(3) 0.47609(7) 0.62444(13) 0.0318(5) Uani 1 1 d . . . . .
H4A H 0.4067 0.4933 0.5718 0.038 Uiso 1 1 calc R . . . .
C5A C 0.2188(3) 0.44187(8) 0.60740(15) 0.0400(6) Uani 1 1 d . . . . .
H5AA H 0.2094 0.4239 0.6580 0.048 Uiso 1 1 calc R . . . .
H5AB H 0.0832 0.4589 0.5933 0.048 Uiso 1 1 calc R . . . .
C6A C 0.2468(4) 0.40935(8) 0.53737(14) 0.0417(6) Uani 1 1 d . . . . .
H6AA H 0.1278 0.3870 0.5306 0.050 Uiso 1 1 calc R . . . .
H6AB H 0.2396 0.4271 0.4855 0.050 Uiso 1 1 calc R . . . .
C1A C 0.4551(3) 0.38370(8) 0.55191(13) 0.0358(6) Uani 1 1 d . . . . .
H1A H 0.4728 0.3657 0.5013 0.043 Uiso 1 1 calc R . . . .
C3A C 0.6113(3) 0.44954(8) 0.64083(14) 0.0365(6) Uani 1 1 d . . . . .
H3AA H 0.6148 0.4320 0.6928 0.044 Uiso 1 1 calc R . . . .
H3AB H 0.7319 0.4715 0.6482 0.044 Uiso 1 1 calc R . . . .
C2A C 0.6406(4) 0.41649(8) 0.57131(14) 0.0402(6) Uani 1 1 d . . . . .
H2AA H 0.6569 0.4343 0.5211 0.048 Uiso 1 1 calc R . . . .
H2AB H 0.7733 0.3986 0.5870 0.048 Uiso 1 1 calc R . . . .
C10A C 0.1712(5) 0.54003(10) 0.66538(19) 0.0688(9) Uani 1 1 d . . . . .
H10A H 0.1641 0.5655 0.7039 0.103 Uiso 1 1 calc GR . . . .
H10B H 0.0469 0.5200 0.6660 0.103 Uiso 1 1 calc GR . . . .
H10C H 0.1717 0.5522 0.6096 0.103 Uiso 1 1 calc GR . . . .
C8A C 0.5571(5) 0.54662(9) 0.70004(18) 0.0635(8) Uani 1 1 d . . . . .
H8AA H 0.5786 0.5578 0.6454 0.095 Uiso 1 1 calc GR . . . .
H8AB H 0.6874 0.5315 0.7264 0.095 Uiso 1 1 calc GR . . . .
H8AC H 0.5237 0.5726 0.7341 0.095 Uiso 1 1 calc GR . . . .
C10B C -0.2272(4) 0.31375(10) 0.25979(16) 0.0613(8) Uani 1 1 d . . . . .
H10D H -0.2924 0.3365 0.2925 0.092 Uiso 1 1 calc GR . . . .
H10E H -0.3149 0.2859 0.2542 0.092 Uiso 1 1 calc GR . . . .
H10F H -0.2176 0.3263 0.2049 0.092 Uiso 1 1 calc GR . . . .
C7B C -0.0025(4) 0.30198(8) 0.30321(13) 0.0378(6) Uani 1 1 d . . . . .
C4B C -0.0176(3) 0.27463(8) 0.38386(12) 0.0325(5) Uani 1 1 d . . . . .
H4B H -0.0748 0.2436 0.3665 0.039 Uiso 1 1 calc R . . . .
C5B C 0.1991(3) 0.26680(8) 0.43728(13) 0.0335(5) Uani 1 1 d . . . . .
H5BA H 0.2979 0.2523 0.4033 0.040 Uiso 1 1 calc R . . . .
H5BB H 0.2604 0.2968 0.4565 0.040 Uiso 1 1 calc R . . . .
C6B C 0.1811(4) 0.23646(8) 0.51181(13) 0.0390(6) Uani 1 1 d . . . . .
H6BA H 0.1351 0.2053 0.4925 0.047 Uiso 1 1 calc R . . . .
H6BB H 0.3233 0.2337 0.5456 0.047 Uiso 1 1 calc R . . . .
C1B C 0.0238(4) 0.25539(8) 0.56481(13) 0.0360(6) Uani 1 1 d . . . . .
H1B H 0.0040 0.2326 0.6087 0.043 Uiso 1 1 calc R . . . .
C3B C -0.1707(3) 0.29517(8) 0.43862(13) 0.0384(6) Uani 1 1 d . . . . .
H3BA H -0.1184 0.3259 0.4580 0.046 Uiso 1 1 calc R . . . .
H3BB H -0.3133 0.2991 0.4056 0.046 Uiso 1 1 calc R . . . .
C2B C -0.1908(4) 0.26496(8) 0.51286(13) 0.0384(6) Uani 1 1 d . . . . .
H2BA H -0.2578 0.2355 0.4935 0.046 Uiso 1 1 calc R . . . .
H2BB H -0.2857 0.2802 0.5476 0.046 Uiso 1 1 calc R . . . .
C9B C 0.1039(5) 0.27207(9) 0.24398(16) 0.0621(8) Uani 1 1 d . . . . .
H9BA H 0.1069 0.2887 0.1921 0.093 Uiso 1 1 calc GR . . . .
H9BB H 0.0228 0.2436 0.2329 0.093 Uiso 1 1 calc GR . . . .
H9BC H 0.2501 0.2648 0.2689 0.093 Uiso 1 1 calc GR . . . .
C8B C 0.1250(4) 0.34619(8) 0.31998(15) 0.0501(7) Uani 1 1 d . . . . .
H8BA H 0.2740 0.3387 0.3408 0.075 Uiso 1 1 calc GR . . . .
H8BB H 0.0643 0.3645 0.3612 0.075 Uiso 1 1 calc GR . . . .
H8BC H 0.1188 0.3638 0.2687 0.075 Uiso 1 1 calc GR . . . .
C1 C 0.9240(3) 0.35790(8) 0.77273(12) 0.0326(5) Uani 1 1 d . . . . .
H1C H 0.9564 0.3883 0.7489 0.039 Uiso 1 1 calc R . . . .
C2 C 1.1283(3) 0.33769(8) 0.81758(13) 0.0361(6) Uani 1 1 d . . . . .
H2A H 1.2341 0.3347 0.7788 0.043 Uiso 1 1 calc R . . . .
H2B H 1.0994 0.3066 0.8379 0.043 Uiso 1 1 calc R . . . .
C3 C 1.2205(3) 0.36796(8) 0.89042(12) 0.0357(6) Uani 1 1 d . . . . .
H3A H 1.2645 0.3978 0.8692 0.043 Uiso 1 1 calc R . . . .
H3B H 1.3494 0.3530 0.9203 0.043 Uiso 1 1 calc R . . . .
C4 C 1.0610(3) 0.37662(8) 0.95073(12) 0.0332(5) Uani 1 1 d . . . . .
H4 H 1.0243 0.3458 0.9718 0.040 Uiso 1 1 calc R . . . .
C7 C 1.1556(4) 0.40506(8) 1.02756(13) 0.0428(6) Uani 1 1 d . . . . .
C8 C 1.3384(4) 0.37809(10) 1.07764(15) 0.0623(8) Uani 1 1 d . . . . .
H8A H 1.4528 0.3734 1.0441 0.093 Uiso 1 1 calc GR . . . .
H8B H 1.2851 0.3483 1.0934 0.093 Uiso 1 1 calc GR . . . .
H8C H 1.3938 0.3954 1.1274 0.093 Uiso 1 1 calc GR . . . .
C5 C 0.8543(3) 0.39588(8) 0.90303(13) 0.0379(6) Uani 1 1 d . . . . .
H5A H 0.7473 0.3995 0.9411 0.045 Uiso 1 1 calc R . . . .
H5B H 0.8828 0.4266 0.8813 0.045 Uiso 1 1 calc R . . . .
C6 C 0.7636(3) 0.36484(8) 0.83161(13) 0.0359(6) Uani 1 1 d . . . . .
H6A H 0.7253 0.3348 0.8534 0.043 Uiso 1 1 calc R . . . .
H6B H 0.6321 0.3788 0.8017 0.043 Uiso 1 1 calc R . . . .
C9 C 1.2437(5) 0.45129(9) 1.00396(17) 0.0632(8) Uani 1 1 d . . . . .
H9A H 1.1310 0.4685 0.9697 0.095 Uiso 1 1 calc GR . . . .
H9B H 1.3630 0.4462 0.9730 0.095 Uiso 1 1 calc GR . . . .
H9C H 1.2935 0.4688 1.0541 0.095 Uiso 1 1 calc GR . . . .
C10 C 0.9847(4) 0.41360(10) 1.08303(15) 0.0631(8) Uani 1 1 d . . . . .
H10G H 1.0506 0.4275 1.1350 0.095 Uiso 1 1 calc GR . . . .
H10H H 0.9180 0.3844 1.0945 0.095 Uiso 1 1 calc GR . . . .
H10I H 0.8759 0.4344 1.0551 0.095 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
O2 H2 0.93(3) . ?
O2 C1A 1.439(3) . ?
O3 H3 0.92(3) . ?
O3 C1B 1.434(3) . ?
O1 H1 0.91(3) . ?
O1 C1 1.430(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C7A 1.534(3) . ?
C7A C4A 1.557(3) . ?
C7A C10A 1.518(3) . ?
C7A C8A 1.515(3) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.530(3) . ?
C4A C3A 1.519(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.518(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C1A 1.505(3) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.512(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C2A 1.523(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10B C7B 1.535(3) . ?
C7B C4B 1.557(3) . ?
C7B C9B 1.530(3) . ?
C7B C8B 1.524(3) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.535(3) . ?
C4B C3B 1.533(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.525(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C1B 1.516(3) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.522(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C2B 1.521(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C1 H1C 1.0000 . ?
C1 C2 1.512(3) . ?
C1 C6 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(3) . ?
C4 H4 1.0000 . ?
C4 C7 1.553(3) . ?
C4 C5 1.531(3) . ?
C7 C8 1.536(3) . ?
C7 C9 1.529(4) . ?
C7 C10 1.529(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10G 0.9800 . ?
C10 H10H 0.9800 . ?
C10 H10I 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
C1A O2 H2 109.5(15) . . ?
C1B O3 H3 108.1(17) . . ?
C1 O1 H1 110.3(17) . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
C9A C7A C4A 111.8(2) . . ?
C10A C7A C9A 108.2(2) . . ?
C10A C7A C4A 110.2(2) . . ?
C8A C7A C9A 109.3(2) . . ?
C8A C7A C4A 110.38(19) . . ?
C8A C7A C10A 106.8(2) . . ?
C7A C4A H4A 106.3 . . ?
C5A C4A C7A 114.26(18) . . ?
C5A C4A H4A 106.3 . . ?
C3A C4A C7A 114.35(18) . . ?
C3A C4A H4A 106.3 . . ?
C3A C4A C5A 108.66(18) . . ?
C4A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
C6A C5A C4A 112.12(19) . . ?
C6A C5A H5AA 109.2 . . ?
C6A C5A H5AB 109.2 . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.8 . . ?
C1A C6A C5A 112.66(18) . . ?
C1A C6A H6AA 109.1 . . ?
C1A C6A H6AB 109.1 . . ?
O2 C1A C6A 111.28(18) . . ?
O2 C1A H1A 109.2 . . ?
O2 C1A C2A 107.00(17) . . ?
C6A C1A H1A 109.2 . . ?
C6A C1A C2A 110.86(19) . . ?
C2A C1A H1A 109.2 . . ?
C4A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C4A C3A C2A 112.68(18) . . ?
H3AA C3A H3AB 107.8 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C1A C2A C3A 112.49(19) . . ?
C1A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
C3A C2A H2AA 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
C10B C7B C4B 109.99(19) . . ?
C9B C7B C10B 107.2(2) . . ?
C9B C7B C4B 109.41(19) . . ?
C8B C7B C10B 109.0(2) . . ?
C8B C7B C4B 112.03(18) . . ?
C8B C7B C9B 109.0(2) . . ?
C7B C4B H4B 106.6 . . ?
C5B C4B C7B 113.64(18) . . ?
C5B C4B H4B 106.6 . . ?
C3B C4B C7B 114.65(18) . . ?
C3B C4B H4B 106.6 . . ?
C3B C4B C5B 108.25(17) . . ?
C4B C5B H5BA 109.1 . . ?
C4B C5B H5BB 109.1 . . ?
H5BA C5B H5BB 107.9 . . ?
C6B C5B C4B 112.30(18) . . ?
C6B C5B H5BA 109.1 . . ?
C6B C5B H5BB 109.1 . . ?
C5B C6B H6BA 109.2 . . ?
C5B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C1B C6B C5B 112.20(18) . . ?
C1B C6B H6BA 109.2 . . ?
C1B C6B H6BB 109.2 . . ?
O3 C1B C6B 107.56(19) . . ?
O3 C1B H1B 109.3 . . ?
O3 C1B C2B 110.68(18) . . ?
C6B C1B H1B 109.3 . . ?
C6B C1B C2B 110.72(18) . . ?
C2B C1B H1B 109.3 . . ?
C4B C3B H3BA 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C2B C3B C4B 111.93(19) . . ?
C2B C3B H3BA 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
C1B C2B H2BA 109.1 . . ?
C1B C2B H2BB 109.1 . . ?
C3B C2B C1B 112.51(18) . . ?
C3B C2B H2BA 109.1 . . ?
C3B C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.8 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O1 C1 H1C 109.0 . . ?
O1 C1 C2 107.35(17) . . ?
O1 C1 C6 112.18(18) . . ?
C2 C1 H1C 109.0 . . ?
C6 C1 H1C 109.0 . . ?
C6 C1 C2 110.40(17) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.00(18) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.61(18) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4 106.3 . . ?
C3 C4 C7 113.38(19) . . ?
C3 C4 C5 109.00(17) . . ?
C7 C4 H4 106.3 . . ?
C5 C4 H4 106.3 . . ?
C5 C4 C7 114.82(18) . . ?
C8 C7 C4 109.45(19) . . ?
C9 C7 C4 112.20(19) . . ?
C9 C7 C8 108.2(2) . . ?
C9 C7 C10 108.8(2) . . ?
C10 C7 C4 110.1(2) . . ?
C10 C7 C8 108.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.00(18) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 C5 110.79(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10G 109.5 . . ?
C7 C10 H10H 109.5 . . ?
C7 C10 H10I 109.5 . . ?
H10G C10 H10H 109.5 . . ?
H10G C10 H10I 109.5 . . ?
H10H C10 H10I 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
O2 C1A C2A C3A -69.4(2) . . . . ?
O3 C1B C2B C3B 66.1(2) . . . . ?
O1 C1 C2 C3 -179.04(18) . . . . ?
O1 C1 C6 C5 177.44(18) . . . . ?
C9A C7A C4A C5A 61.5(3) . . . . ?
C9A C7A C4A C3A -64.6(3) . . . . ?
C7A C4A C5A C6A 175.51(19) . . . . ?
C7A C4A C3A C2A -175.99(18) . . . . ?
C4A C5A C6A C1A 56.0(3) . . . . ?
C4A C3A C2A C1A -54.8(3) . . . . ?
C5A C4A C3A C2A 55.0(2) . . . . ?
C5A C6A C1A O2 66.0(2) . . . . ?
C5A C6A C1A C2A -53.0(3) . . . . ?
C6A C1A C2A C3A 52.1(3) . . . . ?
C3A C4A C5A C6A -55.5(2) . . . . ?
C10A C7A C4A C5A -58.9(3) . . . . ?
C10A C7A C4A C3A 175.0(2) . . . . ?
C8A C7A C4A C5A -176.6(2) . . . . ?
C8A C7A C4A C3A 57.3(3) . . . . ?
C10B C7B C4B C5B -172.4(2) . . . . ?
C10B C7B C4B C3B -47.2(3) . . . . ?
C7B C4B C5B C6B -175.03(18) . . . . ?
C7B C4B C3B C2B 175.66(18) . . . . ?
C4B C5B C6B C1B -56.1(2) . . . . ?
C4B C3B C2B C1B 56.2(2) . . . . ?
C5B C4B C3B C2B -56.3(2) . . . . ?
C5B C6B C1B O3 -68.3(2) . . . . ?
C5B C6B C1B C2B 52.7(3) . . . . ?
C6B C1B C2B C3B -53.1(3) . . . . ?
C3B C4B C5B C6B 56.4(2) . . . . ?
C9B C7B C4B C5B 70.0(2) . . . . ?
C9B C7B C4B C3B -164.7(2) . . . . ?
C8B C7B C4B C5B -51.0(3) . . . . ?
C8B C7B C4B C3B 74.2(2) . . . . ?
C1 C2 C3 C4 55.7(3) . . . . ?
C2 C1 C6 C5 57.8(2) . . . . ?
C2 C3 C4 C7 176.86(19) . . . . ?
C2 C3 C4 C5 -53.9(3) . . . . ?
C3 C4 C7 C8 -63.3(3) . . . . ?
C3 C4 C7 C9 56.7(3) . . . . ?
C3 C4 C7 C10 178.1(2) . . . . ?
C3 C4 C5 C6 54.9(3) . . . . ?
C4 C5 C6 C1 -58.0(2) . . . . ?
C7 C4 C5 C6 -176.62(18) . . . . ?
C5 C4 C7 C8 170.4(2) . . . . ?
C5 C4 C7 C9 -69.5(3) . . . . ?
C5 C4 C7 C10 51.8(3) . . . . ?
C6 C1 C2 C3 -56.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
