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

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

data_3-trans
_database_code_depnum_ccdc_archive 'CCDC 1986990'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        3-trans
_chemical_name_common            'trans-Spirodiol (CHCl3)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 O6'
_chemical_formula_sum            'C20 H34 O6'
_chemical_formula_weight         370.47

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'

_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'

_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.
;

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                   7.8705(5)
_cell_length_b                   10.1489(7)
_cell_length_c                   23.9418(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.881(2)
_cell_angle_gamma                90
_cell_volume                     1908.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4986
_cell_measurement_theta_min      2.6030
_cell_measurement_theta_max      28.6160

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.816
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3560
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3560
_reflns_number_gt                2545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+4.3017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3560
_refine_ls_number_parameters     293
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.2549
_refine_ls_wR_factor_gt          0.2398
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.1317(6) 0.7884(3) 0.30994(14) 0.0502(10) Uani 1 1 d . . . . .
O2 O 0.3584(4) 0.7743(3) 0.37808(15) 0.0362(8) Uani 1 1 d . . . . .
O3 O 0.0785(4) 0.8941(3) 0.48089(12) 0.0325(8) Uani 1 1 d D . . . .
H3O H -0.007(9) 0.939(8) 0.497(4) 0.039 Uiso 0.5 1 d D U P . .
H3P H 0.158(10) 0.950(8) 0.498(4) 0.039 Uiso 0.5 1 d D U P . .
O4 O 0.6227(4) 0.6917(3) 0.13139(13) 0.0337(8) Uani 1 1 d . . . . .
O5 O 0.8374(5) 0.6418(3) 0.19949(13) 0.0398(9) Uani 1 1 d . . . . .
O6 O 0.9039(4) 0.5872(3) 0.02425(12) 0.0353(8) Uani 1 1 d D . . . .
H6O H 0.947(9) 0.526(4) -0.0016(8) 0.042 Uiso 0.5 1 d D U P . .
H6P H 0.805206 0.609581 0.015526 0.042 Uiso 0.5 1 d DR U P . .
C1 C 0.5505(11) 0.7908(7) 0.2716(4) 0.0275(19) Uani 0.593(10) 1 d D . P A 1
H1 H 0.629729 0.811387 0.304878 0.033 Uiso 0.593(10) 1 calc R U P A 1
C2 C 0.3782(11) 0.8545(8) 0.2799(3) 0.0275(18) Uani 0.593(10) 1 d D . P A 1
H2A H 0.391264 0.943872 0.296237 0.033 Uiso 0.593(10) 1 calc R U P A 1
H2B H 0.306154 0.859099 0.244457 0.033 Uiso 0.593(10) 1 calc R U P A 1
C3 C 0.3072(8) 0.7580(5) 0.3209(2) 0.0457(12) Uani 0.593(10) 1 d D . P A 1
C4 C 0.3397(14) 0.6192(12) 0.2951(5) 0.022(3) Uani 0.593(10) 1 d D . P A 1
H4A H 0.344495 0.549480 0.324068 0.027 Uiso 0.593(10) 1 calc DR U P A 1
H4B H 0.250826 0.596566 0.265356 0.027 Uiso 0.593(10) 1 calc R U P A 1
C5 C 0.5129(10) 0.6391(7) 0.2711(3) 0.0194(19) Uani 0.593(10) 1 d D . P A 1
H5 H 0.602695 0.592563 0.295170 0.023 Uiso 0.593(10) 1 calc R U P A 1
C6 C 0.5260(11) 0.5990(9) 0.2104(3) 0.023(2) Uani 0.593(10) 1 d D . P A 1
H6A H 0.416916 0.614208 0.188285 0.028 Uiso 0.593(10) 1 calc R U P A 1
H6B H 0.557097 0.504764 0.207600 0.028 Uiso 0.593(10) 1 calc R U P A 1
C7 C 0.6697(7) 0.6891(4) 0.1894(2) 0.0388(13) Uani 0.593(10) 1 d D . P A 1
C8 C 0.6407(8) 0.8210(5) 0.2187(2) 0.0438(14) Uani 0.593(10) 1 d D . P A 1
H8A H 0.750997 0.865116 0.228453 0.053 Uiso 0.593(10) 1 calc R U P A 1
H8B H 0.569806 0.880020 0.193844 0.053 Uiso 0.593(10) 1 calc R U P A 1
C1B C 0.4793(16) 0.8057(11) 0.2436(5) 0.024(3) Uani 0.407(10) 1 d D . P A 2
H1B H 0.391703 0.849046 0.217490 0.029 Uiso 0.407(10) 1 calc R U P A 2
C2B C 0.450(2) 0.8566(11) 0.3019(5) 0.038(3) Uani 0.407(10) 1 d D . P A 2
H2C H 0.409426 0.948828 0.300885 0.045 Uiso 0.407(10) 1 calc R U P A 2
H2D H 0.555334 0.850569 0.327039 0.045 Uiso 0.407(10) 1 calc R U P A 2
C3B C 0.3072(8) 0.7580(5) 0.3209(2) 0.0457(12) Uani 0.407(10) 1 d D . P A 2
C4B C 0.395(2) 0.6282(19) 0.3043(6) 0.024(5) Uani 0.407(10) 1 d D . P A 2
H4C H 0.500058 0.611682 0.328455 0.029 Uiso 0.407(10) 1 calc R U P A 2
H4D H 0.317551 0.551829 0.306610 0.029 Uiso 0.407(10) 1 calc R U P A 2
C5B C 0.4365(15) 0.6556(10) 0.2430(5) 0.024(3) Uani 0.407(10) 1 d D . P A 2
H5B H 0.336262 0.635934 0.216344 0.029 Uiso 0.407(10) 1 calc R U P A 2
C6B C 0.5953(17) 0.5838(12) 0.2260(6) 0.026(3) Uani 0.407(10) 1 d D . P A 2
H6C H 0.673486 0.562121 0.258858 0.031 Uiso 0.407(10) 1 calc R U P A 2
H6D H 0.566340 0.502498 0.204619 0.031 Uiso 0.407(10) 1 calc R U P A 2
C7B C 0.6697(7) 0.6891(4) 0.1894(2) 0.0388(13) Uani 0.407(10) 1 d D . P A 2
C8B C 0.6407(8) 0.8210(5) 0.2187(2) 0.0438(14) Uani 0.407(10) 1 d D . P A 2
H8C H 0.733276 0.838657 0.247867 0.053 Uiso 0.407(10) 1 calc R U P A 2
H8D H 0.635713 0.894490 0.191467 0.053 Uiso 0.407(10) 1 calc R U P A 2
C9 C 0.0258(7) 0.7150(5) 0.3431(2) 0.0405(13) Uani 1 1 d . . . . .
H9A H 0.034717 0.620561 0.333488 0.049 Uiso 1 1 calc R U . . .
H9B H -0.093854 0.742537 0.334677 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0719(5) 0.7328(4) 0.40555(17) 0.0237(9) Uani 1 1 d . . . . .
C11 C 0.2599(5) 0.6987(4) 0.41440(17) 0.0245(10) Uani 1 1 d . . . . .
H11A H 0.299642 0.716463 0.453797 0.029 Uiso 1 1 calc R U . . .
H11B H 0.276145 0.603709 0.407064 0.029 Uiso 1 1 calc DR U . . .
C12 C 0.0435(6) 0.8764(4) 0.42226(17) 0.0258(10) Uani 1 1 d . . . . .
H12A H 0.118810 0.934488 0.401688 0.031 Uiso 1 1 calc R U . . .
H12B H -0.075900 0.901731 0.411802 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0299(6) 0.6365(5) 0.4399(2) 0.0383(12) Uani 1 1 d . . . . .
H13A H -0.006219 0.545625 0.427582 0.046 Uiso 1 1 calc R U . . .
H13B H 0.011627 0.643887 0.479748 0.046 Uiso 1 1 calc DR U . . .
C14 C -0.2232(7) 0.6581(7) 0.4354(3) 0.070(2) Uani 1 1 d . . . . .
H14A H -0.249085 0.745317 0.450183 0.105 Uiso 1 1 calc R U . . .
H14B H -0.278018 0.590259 0.457129 0.105 Uiso 1 1 calc R U . . .
H14C H -0.265921 0.652386 0.396091 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7333(5) 0.7715(4) 0.10084(18) 0.0254(10) Uani 1 1 d . . . . .
H15A H 0.727166 0.863928 0.113829 0.030 Uiso 1 1 calc R U . . .
H15B H 0.695379 0.769356 0.060575 0.030 Uiso 1 1 calc DR U . . .
C16 C 0.9178(5) 0.7231(4) 0.10861(18) 0.0239(10) Uani 1 1 d . . . . .
C17 C 0.9598(6) 0.7175(5) 0.17183(19) 0.0323(11) Uani 1 1 d . . . . .
H17A H 1.074017 0.677975 0.179420 0.039 Uiso 1 1 calc R U . . .
H17B H 0.963055 0.808145 0.187109 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9314(5) 0.5848(4) 0.08390(17) 0.0238(9) Uani 1 1 d . . . . .
H18A H 1.045796 0.548300 0.094344 0.029 Uiso 1 1 calc R U . . .
H18B H 0.845972 0.526604 0.099764 0.029 Uiso 1 1 calc DR U . . .
C19 C 1.0334(6) 0.8217(5) 0.0814(2) 0.0356(12) Uani 1 1 d . . . . .
H19A H 0.996862 0.828413 0.041096 0.043 Uiso 1 1 calc R U . . .
H19B H 1.017618 0.909401 0.098360 0.043 Uiso 1 1 calc R U . . .
C20 C 1.2227(7) 0.7872(6) 0.0870(3) 0.0584(17) Uani 1 1 d . . . . .
H20A H 1.261275 0.782302 0.126722 0.088 Uiso 1 1 calc R U . . .
H20B H 1.287518 0.855260 0.068677 0.088 Uiso 1 1 calc R U . . .
H20C H 1.240697 0.701835 0.069177 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.404(7) . ?
O1 C3 1.422(7) . ?
O1 C3B 1.422(7) . ?
O2 C3B 1.411(6) . ?
O2 C3 1.411(6) . ?
O2 C11 1.427(5) . ?
O3 C12 1.424(5) . ?
O3 H3O 0.91(2) . ?
O3 H3P 0.92(2) . ?
O4 C7B 1.413(6) . ?
O4 C7 1.413(6) . ?
O4 C15 1.427(5) . ?
O5 C7B 1.410(7) . ?
O5 C7 1.410(7) . ?
O5 C17 1.429(6) . ?
O6 C18 1.430(5) . ?
O6 H6O 0.956(15) . ?
O6 H6P 0.8225 . ?
C1 C8 1.524(9) . ?
C1 C2 1.527(11) . ?
C1 C5 1.567(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.518(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.566(12) . ?
C4 C5 1.529(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(10) . ?
C5 H5 1.0000 . ?
C6 C7 1.564(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1B C8B 1.447(11) . ?
C1B C2B 1.522(13) . ?
C1B C5B 1.561(15) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.595(13) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B C4B 1.552(16) . ?
C4B C5B 1.551(16) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B C6B 1.525(14) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.524(11) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.536(6) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9 C10 1.524(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(6) . ?
C10 C12 1.532(6) . ?
C10 C13 1.537(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.528(6) . ?
C16 C17 1.528(6) . ?
C16 C18 1.529(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C9 O1 C3 112.8(4) . . ?
C9 O1 C3B 112.8(4) . . ?
C3B O2 C11 113.4(4) . . ?
C3 O2 C11 113.4(4) . . ?
C12 O3 H3O 112(7) . . ?
C12 O3 H3P 126(6) . . ?
H3O O3 H3P 91(8) . . ?
C7B O4 C15 112.7(3) . . ?
C7 O4 C15 112.7(3) . . ?
C7B O5 C17 112.9(3) . . ?
C7 O5 C17 112.9(3) . . ?
C18 O6 H6O 126.9(16) . . ?
C18 O6 H6P 109.6 . . ?
H6O O6 H6P 112.7 . . ?
C8 C1 C2 119.4(7) . . ?
C8 C1 C5 106.8(5) . . ?
C2 C1 C5 104.4(6) . . ?
C8 C1 H1 108.6 . . ?
C2 C1 H1 108.6 . . ?
C5 C1 H1 108.6 . . ?
C3 C2 C1 100.4(6) . . ?
C3 C2 H2A 111.7 . . ?
C1 C2 H2A 111.7 . . ?
C3 C2 H2B 111.7 . . ?
C1 C2 H2B 111.7 . . ?
H2A C2 H2B 109.5 . . ?
O2 C3 O1 111.3(4) . . ?
O2 C3 C2 117.2(6) . . ?
O1 C3 C2 97.8(5) . . ?
O2 C3 C4 116.4(6) . . ?
O1 C3 C4 107.8(6) . . ?
C2 C3 C4 104.4(6) . . ?
C5 C4 C3 101.7(8) . . ?
C5 C4 H4A 111.4 . . ?
C3 C4 H4A 111.4 . . ?
C5 C4 H4B 111.4 . . ?
C3 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
C6 C5 C4 116.4(8) . . ?
C6 C5 C1 104.3(6) . . ?
C4 C5 C1 107.4(7) . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C1 C5 H5 109.5 . . ?
C5 C6 C7 104.3(6) . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
O5 C7 O4 110.8(3) . . ?
O5 C7 C8 112.6(4) . . ?
O4 C7 C8 113.4(4) . . ?
O5 C7 C6 115.7(5) . . ?
O4 C7 C6 100.4(5) . . ?
C8 C7 C6 103.3(5) . . ?
C1 C8 C7 107.2(4) . . ?
C1 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C1 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C8B C1B C2B 122.1(11) . . ?
C8B C1B C5B 107.2(8) . . ?
C2B C1B C5B 107.1(9) . . ?
C8B C1B H1B 106.5 . . ?
C2B C1B H1B 106.5 . . ?
C5B C1B H1B 106.5 . . ?
C1B C2B C3B 101.6(9) . . ?
C1B C2B H2C 111.5 . . ?
C3B C2B H2C 111.5 . . ?
C1B C2B H2D 111.5 . . ?
C3B C2B H2D 111.5 . . ?
H2C C2B H2D 109.3 . . ?
O2 C3B O1 111.3(4) . . ?
O2 C3B C4B 104.2(7) . . ?
O1 C3B C4B 125.6(8) . . ?
O2 C3B C2B 92.4(6) . . ?
O1 C3B C2B 120.5(7) . . ?
C4B C3B C2B 97.1(10) . . ?
C5B C4B C3B 102.4(11) . . ?
C5B C4B H4C 111.3 . . ?
C3B C4B H4C 111.3 . . ?
C5B C4B H4D 111.3 . . ?
C3B C4B H4D 111.3 . . ?
H4C C4B H4D 109.2 . . ?
C6B C5B C4B 113.3(12) . . ?
C6B C5B C1B 106.7(9) . . ?
C4B C5B C1B 103.0(10) . . ?
C6B C5B H5B 111.1 . . ?
C4B C5B H5B 111.1 . . ?
C1B C5B H5B 111.1 . . ?
C7B C6B C5B 99.9(8) . . ?
C7B C6B H6C 111.8 . . ?
C5B C6B H6C 111.8 . . ?
C7B C6B H6D 111.8 . . ?
C5B C6B H6D 111.8 . . ?
H6C C6B H6D 109.5 . . ?
O5 C7B O4 110.8(3) . . ?
O5 C7B C6B 93.1(6) . . ?
O4 C7B C6B 119.6(7) . . ?
O5 C7B C8B 112.6(4) . . ?
O4 C7B C8B 113.4(4) . . ?
C6B C7B C8B 105.9(6) . . ?
C1B C8B C7B 104.8(5) . . ?
C1B C8B H8C 110.8 . . ?
C7B C8B H8C 110.8 . . ?
C1B C8B H8D 110.8 . . ?
C7B C8B H8D 110.8 . . ?
H8C C8B H8D 108.9 . . ?
O1 C9 C10 112.4(4) . . ?
O1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
O1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 105.9(4) . . ?
C11 C10 C12 109.8(4) . . ?
C9 C10 C12 109.8(4) . . ?
C11 C10 C13 108.6(4) . . ?
C9 C10 C13 110.6(4) . . ?
C12 C10 C13 112.0(4) . . ?
O2 C11 C10 110.9(3) . . ?
O2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
O3 C12 C10 110.8(3) . . ?
O3 C12 H12A 109.5 . . ?
C10 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C10 115.0(5) . . ?
C14 C13 H13A 108.5 . . ?
C10 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C10 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 111.2(3) . . ?
O4 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C19 C16 C17 110.6(4) . . ?
C19 C16 C18 112.1(4) . . ?
C17 C16 C18 109.4(3) . . ?
C19 C16 C15 109.0(4) . . ?
C17 C16 C15 105.8(4) . . ?
C18 C16 C15 109.8(4) . . ?
O5 C17 C16 111.8(4) . . ?
O5 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
O5 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
O6 C18 C16 111.2(3) . . ?
O6 C18 H18A 109.4 . . ?
C16 C18 H18A 109.4 . . ?
O6 C18 H18B 109.4 . . ?
C16 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C16 114.7(4) . . ?
C20 C19 H19A 108.6 . . ?
C16 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C16 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.071

