# 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).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_uvic1813
_database_code_depnum_ccdc_archive 'CCDC 1871599'
_audit_update_record             
;
2018-10-05 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 O2'
_chemical_formula_sum            'C36 H32 O2'
_chemical_formula_weight         496.61

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                   13.7581(14)
_cell_length_b                   9.9466(10)
_cell_length_c                   18.8561(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.7032(16)
_cell_angle_gamma                90
_cell_volume                     2557.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krauset et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            54865
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7798
_reflns_number_gt                6432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
The hydroxyl hydrogens were found to be disordered over two sites.
These atoms have been included with a 0.5:0.5 site occupancy ratio
but are otherwise freely refined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+0.7322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7798
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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 0.61959(5) 0.53409(7) 0.53970(5) 0.02105(15) Uani 1 1 d . . . . .
H1OA H 0.590(3) 0.502(4) 0.570(2) 0.045(9) Uiso 0.5 1 d . . P A 1
H1OB H 0.585(3) 0.526(4) 0.497(2) 0.050(10) Uiso 0.5 1 d . . P B 2
O2 O 0.54596(6) 0.53095(7) 0.40298(5) 0.02172(16) Uani 1 1 d . . . . .
H2OA H 0.562(2) 0.534(3) 0.443(2) 0.028(8) Uiso 0.5 1 d . . P C 1
H2OB H 0.489(3) 0.499(3) 0.3988(17) 0.033(8) Uiso 0.5 1 d . . P D 2
C1 C 0.87245(7) 0.55990(10) 0.47601(5) 0.01756(18) Uani 1 1 d . . . . .
H1 H 0.908382 0.481557 0.500261 0.021 Uiso 1 1 calc R U . . .
C2 C 0.75788(7) 0.55762(9) 0.47537(5) 0.01465(16) Uani 1 1 d . . . . .
C3 C 0.73222(7) 0.71004(9) 0.46013(5) 0.01850(18) Uani 1 1 d . . . . .
H3 H 0.680164 0.756454 0.483265 0.022 Uiso 1 1 calc R U . . .
C4 C 0.71785(7) 0.67815(9) 0.37970(5) 0.01810(18) Uani 1 1 d . . . . .
H4 H 0.666050 0.724500 0.346149 0.022 Uiso 1 1 calc R U . . .
C5 C 0.71570(6) 0.52286(9) 0.39066(5) 0.01430(16) Uani 1 1 d . . . . .
C6 C 0.80584(7) 0.47045(9) 0.35947(5) 0.01589(17) Uani 1 1 d . . . . .
H6A H 0.822951 0.377207 0.374715 0.019 Uiso 1 1 calc R U . . .
H6B H 0.797992 0.476693 0.306613 0.019 Uiso 1 1 calc R U . . .
C7 C 0.87886(7) 0.57262(10) 0.39518(5) 0.01877(18) Uani 1 1 d . . . . .
H7 H 0.946576 0.565149 0.381814 0.023 Uiso 1 1 calc R U . . .
C8 C 0.82911(8) 0.71155(10) 0.37972(6) 0.02082(19) Uani 1 1 d . . . . .
H8 H 0.848561 0.767059 0.339702 0.025 Uiso 1 1 calc R U . . .
C9 C 0.83268(8) 0.77759(10) 0.45542(6) 0.0229(2) Uani 1 1 d . . . . .
H9 H 0.835908 0.877916 0.458253 0.027 Uiso 1 1 calc R U . . .
C10 C 0.90778(8) 0.69865(10) 0.50470(6) 0.0231(2) Uani 1 1 d . . . . .
H10A H 0.900653 0.710934 0.555848 0.028 Uiso 1 1 calc R U . . .
H10B H 0.975962 0.718424 0.496633 0.028 Uiso 1 1 calc R U . . .
C11 C 0.72071(7) 0.49600(9) 0.54291(5) 0.01493(17) Uani 1 1 d . . . . .
C12 C 0.61478(6) 0.45904(9) 0.36573(5) 0.01490(17) Uani 1 1 d . . . . .
C13 C 0.77620(7) 0.56158(10) 0.61003(5) 0.01814(18) Uani 1 1 d . . . . .
C14 C 0.86140(8) 0.50442(11) 0.64554(6) 0.0222(2) Uani 1 1 d . . . . .
H14 H 0.881543 0.418136 0.631564 0.027 Uiso 1 1 calc R U . . .
C15 C 0.91756(8) 0.57227(13) 0.70139(6) 0.0283(2) Uani 1 1 d . . . . .
H15 H 0.976158 0.532815 0.724724 0.034 Uiso 1 1 calc R U . . .
C16 C 0.88787(9) 0.69743(13) 0.72288(6) 0.0312(3) Uani 1 1 d . . . . .
H16 H 0.927391 0.745481 0.759600 0.037 Uiso 1 1 calc R U . . .
C17 C 0.80057(9) 0.75187(12) 0.69067(6) 0.0292(2) Uani 1 1 d . . . . .
H17 H 0.778633 0.835611 0.706839 0.035 Uiso 1 1 calc R U . . .
C18 C 0.74461(8) 0.68469(10) 0.63464(6) 0.0225(2) Uani 1 1 d . . . . .
H18 H 0.684535 0.722688 0.612955 0.027 Uiso 1 1 calc R U . . .
C19 C 0.72803(7) 0.34290(9) 0.54961(5) 0.01564(17) Uani 1 1 d . . . . .
C20 C 0.78426(7) 0.26424(10) 0.51005(5) 0.01864(18) Uani 1 1 d . . . . .
H20 H 0.821394 0.305935 0.477168 0.022 Uiso 1 1 calc R U . . .
C21 C 0.78710(8) 0.12535(10) 0.51779(6) 0.0230(2) Uani 1 1 d . . . . .
H21 H 0.826058 0.073189 0.490174 0.028 Uiso 1 1 calc R U . . .
C22 C 0.73380(8) 0.06245(10) 0.56527(6) 0.0241(2) Uani 1 1 d . . . . .
H22 H 0.734815 -0.032687 0.569732 0.029 Uiso 1 1 calc R U . . .
C23 C 0.67882(8) 0.13977(10) 0.60632(6) 0.0237(2) Uani 1 1 d . . . . .
H23 H 0.642578 0.097595 0.639612 0.028 Uiso 1 1 calc R U . . .
C24 C 0.67649(7) 0.27869(10) 0.59898(6) 0.02031(19) Uani 1 1 d . . . . .
H24 H 0.639357 0.330838 0.627914 0.024 Uiso 1 1 calc R U . . .
C25 C 0.60906(6) 0.30685(9) 0.37873(5) 0.01472(17) Uani 1 1 d . . . . .
C26 C 0.65640(7) 0.21719(10) 0.33767(5) 0.01760(18) Uani 1 1 d . . . . .
H26 H 0.697338 0.251032 0.305021 0.021 Uiso 1 1 calc R U . . .
C27 C 0.64435(8) 0.07919(10) 0.34401(5) 0.02054(19) Uani 1 1 d . . . . .
H27 H 0.678757 0.019494 0.316907 0.025 Uiso 1 1 calc R U . . .
C28 C 0.58227(8) 0.02806(10) 0.38975(6) 0.0218(2) Uani 1 1 d . . . . .
H28 H 0.572610 -0.066156 0.393215 0.026 Uiso 1 1 calc R U . . .
C29 C 0.53472(7) 0.11626(10) 0.43017(6) 0.0211(2) Uani 1 1 d . . . . .
H29 H 0.491731 0.082287 0.461337 0.025 Uiso 1 1 calc R U . . .
C30 C 0.54919(7) 0.25410(10) 0.42566(5) 0.01773(18) Uani 1 1 d . . . . .
H30 H 0.517735 0.313073 0.455037 0.021 Uiso 1 1 calc R U . . .
C31 C 0.57733(7) 0.48020(10) 0.28530(5) 0.01757(18) Uani 1 1 d . . . . .
C32 C 0.48742(8) 0.42018(11) 0.25951(6) 0.0250(2) Uani 1 1 d . . . . .
H32 H 0.453705 0.369923 0.291440 0.030 Uiso 1 1 calc R U . . .
C33 C 0.44651(8) 0.43229(12) 0.18864(7) 0.0301(2) Uani 1 1 d . . . . .
H33 H 0.385519 0.390340 0.172499 0.036 Uiso 1 1 calc R U . . .
C34 C 0.49450(9) 0.50579(12) 0.14094(6) 0.0279(2) Uani 1 1 d . . . . .
H34 H 0.466837 0.514034 0.092204 0.033 Uiso 1 1 calc R U . . .
C35 C 0.58285(8) 0.56651(11) 0.16548(6) 0.0237(2) Uani 1 1 d . . . . .
H35 H 0.615867 0.617461 0.133410 0.028 Uiso 1 1 calc R U . . .
C36 C 0.62413(7) 0.55382(10) 0.23684(5) 0.01995(19) Uani 1 1 d . . . . .
H36 H 0.685128 0.596022 0.252697 0.024 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 C11 1.4353(11) . ?
O1 H1OA 0.80(4) . ?
O1 H1OB 0.88(4) . ?
O2 C12 1.4422(11) . ?
O2 H2OA 0.75(4) . ?
O2 H2OB 0.84(4) . ?
C1 C10 1.5372(13) . ?
C1 C7 1.5437(14) . ?
C1 C2 1.5750(13) . ?
C1 H1 1.0000 . ?
C2 C11 1.5600(13) . ?
C2 C3 1.5743(13) . ?
C2 C5 1.6610(13) . ?
C3 C4 1.5360(14) . ?
C3 C9 1.5500(14) . ?
C3 H3 1.0000 . ?
C4 C5 1.5592(12) . ?
C4 C8 1.5663(14) . ?
C4 H4 1.0000 . ?
C5 C6 1.5334(12) . ?
C5 C12 1.5417(13) . ?
C6 C7 1.5211(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5523(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.5660(14) . ?
C8 H8 1.0000 . ?
C9 C10 1.5133(16) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C19 1.5302(13) . ?
C11 C13 1.5333(14) . ?
C12 C25 1.5372(13) . ?
C12 C31 1.5494(14) . ?
C13 C14 1.3910(15) . ?
C13 C18 1.3992(13) . ?
C14 C15 1.3940(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3876(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3817(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3919(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3862(13) . ?
C19 C24 1.3979(13) . ?
C20 C21 1.3892(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.3808(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3856(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.3887(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.3900(12) . ?
C25 C26 1.3979(13) . ?
C26 C27 1.3897(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.3892(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.3828(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.3897(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.3940(13) . ?
C31 C32 1.4005(14) . ?
C32 C33 1.3839(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.3923(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.3803(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.3945(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
C11 O1 H1OA 116(2) . . ?
C11 O1 H1OB 115(2) . . ?
C12 O2 H2OA 112(2) . . ?
C12 O2 H2OB 116(2) . . ?
C10 C1 C7 102.51(8) . . ?
C10 C1 C2 106.53(7) . . ?
C7 C1 C2 100.55(7) . . ?
C10 C1 H1 115.2 . . ?
C7 C1 H1 115.2 . . ?
C2 C1 H1 115.2 . . ?
C11 C2 C3 115.94(7) . . ?
C11 C2 C1 115.89(8) . . ?
C3 C2 C1 100.79(7) . . ?
C11 C2 C5 126.35(7) . . ?
C3 C2 C5 89.08(7) . . ?
C1 C2 C5 103.34(7) . . ?
C4 C3 C9 91.75(7) . . ?
C4 C3 C2 88.70(7) . . ?
C9 C3 C2 104.36(8) . . ?
C4 C3 H3 121.4 . . ?
C9 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 94.35(7) . . ?
C3 C4 C8 87.69(8) . . ?
C5 C4 C8 104.25(7) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C8 C4 H4 121.1 . . ?
C6 C5 C12 118.99(8) . . ?
C6 C5 C4 104.78(7) . . ?
C12 C5 C4 113.57(8) . . ?
C6 C5 C2 104.08(7) . . ?
C12 C5 C2 124.28(7) . . ?
C4 C5 C2 84.89(6) . . ?
C7 C6 C5 97.08(7) . . ?
C7 C6 H6A 112.3 . . ?
C5 C6 H6A 112.3 . . ?
C7 C6 H6B 112.3 . . ?
C5 C6 H6B 112.3 . . ?
H6A C6 H6B 109.9 . . ?
C6 C7 C1 105.10(7) . . ?
C6 C7 C8 105.26(8) . . ?
C1 C7 C8 100.15(7) . . ?
C6 C7 H7 114.9 . . ?
C1 C7 H7 114.9 . . ?
C8 C7 H7 114.9 . . ?
C7 C8 C9 104.07(8) . . ?
C7 C8 C4 102.56(7) . . ?
C9 C8 C4 90.02(7) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C4 C8 H8 118.5 . . ?
C10 C9 C3 106.29(8) . . ?
C10 C9 C8 106.11(8) . . ?
C3 C9 C8 87.20(7) . . ?
C10 C9 H9 117.6 . . ?
C3 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
C9 C10 C1 95.29(8) . . ?
C9 C10 H10A 112.7 . . ?
C1 C10 H10A 112.7 . . ?
C9 C10 H10B 112.7 . . ?
C1 C10 H10B 112.7 . . ?
H10A C10 H10B 110.2 . . ?
O1 C11 C19 108.59(7) . . ?
O1 C11 C13 107.16(7) . . ?
C19 C11 C13 109.59(8) . . ?
O1 C11 C2 106.48(8) . . ?
C19 C11 C2 115.67(7) . . ?
C13 C11 C2 108.98(7) . . ?
O2 C12 C25 111.09(7) . . ?
O2 C12 C5 105.69(8) . . ?
C25 C12 C5 114.84(7) . . ?
O2 C12 C31 104.80(8) . . ?
C25 C12 C31 105.81(7) . . ?
C5 C12 C31 114.22(7) . . ?
C14 C13 C18 118.51(9) . . ?
C14 C13 C11 121.17(8) . . ?
C18 C13 C11 120.24(9) . . ?
C13 C14 C15 120.78(10) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.99(11) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.72(11) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.35(10) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.47(10) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 118.03(9) . . ?
C20 C19 C11 123.54(8) . . ?
C24 C19 C11 118.42(8) . . ?
C19 C20 C21 120.97(9) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.58(10) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.20(9) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.24(10) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.93(9) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 118.14(9) . . ?
C30 C25 C12 121.37(8) . . ?
C26 C25 C12 120.15(8) . . ?
C27 C26 C25 120.84(9) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.35(9) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.06(9) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.66(9) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.89(9) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 117.42(9) . . ?
C36 C31 C12 126.21(9) . . ?
C32 C31 C12 116.38(8) . . ?
C33 C32 C31 121.60(10) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.18(10) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.06(10) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.68(10) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.05(10) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?

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
C10 C1 C2 C11 -94.26(9) . . . . ?
C7 C1 C2 C11 159.17(7) . . . . ?
C10 C1 C2 C3 31.72(9) . . . . ?
C7 C1 C2 C3 -74.85(8) . . . . ?
C10 C1 C2 C5 123.35(8) . . . . ?
C7 C1 C2 C5 16.78(8) . . . . ?
C11 C2 C3 C4 -143.42(8) . . . . ?
C1 C2 C3 C4 90.64(7) . . . . ?
C5 C2 C3 C4 -12.77(7) . . . . ?
C11 C2 C3 C9 125.11(8) . . . . ?
C1 C2 C3 C9 -0.84(9) . . . . ?
C5 C2 C3 C9 -104.24(7) . . . . ?
C9 C3 C4 C5 117.98(7) . . . . ?
C2 C3 C4 C5 13.65(7) . . . . ?
C9 C3 C4 C8 13.87(7) . . . . ?
C2 C3 C4 C8 -90.46(7) . . . . ?
C3 C4 C5 C6 -116.22(8) . . . . ?
C8 C4 C5 C6 -27.50(10) . . . . ?
C3 C4 C5 C12 112.32(8) . . . . ?
C8 C4 C5 C12 -158.96(8) . . . . ?
C3 C4 C5 C2 -12.98(7) . . . . ?
C8 C4 C5 C2 75.74(7) . . . . ?
C11 C2 C5 C6 -121.29(9) . . . . ?
C3 C2 C5 C6 116.61(7) . . . . ?
C1 C2 C5 C6 15.73(8) . . . . ?
C11 C2 C5 C12 19.58(13) . . . . ?
C3 C2 C5 C12 -102.52(9) . . . . ?
C1 C2 C5 C12 156.60(8) . . . . ?
C11 C2 C5 C4 134.72(9) . . . . ?
C3 C2 C5 C4 12.62(6) . . . . ?
C1 C2 C5 C4 -88.26(7) . . . . ?
C12 C5 C6 C7 174.97(8) . . . . ?
C4 C5 C6 C7 46.72(9) . . . . ?
C2 C5 C6 C7 -41.62(8) . . . . ?
C5 C6 C7 C1 55.76(9) . . . . ?
C5 C6 C7 C8 -49.48(8) . . . . ?
C10 C1 C7 C6 -155.54(8) . . . . ?
C2 C1 C7 C6 -45.80(9) . . . . ?
C10 C1 C7 C8 -46.56(9) . . . . ?
C2 C1 C7 C8 63.18(8) . . . . ?
C6 C7 C8 C9 126.59(8) . . . . ?
C1 C7 C8 C9 17.73(9) . . . . ?
C6 C7 C8 C4 33.36(9) . . . . ?
C1 C7 C8 C4 -75.49(8) . . . . ?
C3 C4 C8 C7 90.71(8) . . . . ?
C5 C4 C8 C7 -3.20(9) . . . . ?
C3 C4 C8 C9 -13.72(7) . . . . ?
C5 C4 C8 C9 -107.62(8) . . . . ?
C4 C3 C9 C10 -119.85(8) . . . . ?
C2 C3 C9 C10 -30.74(10) . . . . ?
C4 C3 C9 C8 -13.87(7) . . . . ?
C2 C3 C9 C8 75.23(8) . . . . ?
C7 C8 C9 C10 16.79(9) . . . . ?
C4 C8 C9 C10 119.75(8) . . . . ?
C7 C8 C9 C3 -89.37(8) . . . . ?
C4 C8 C9 C3 13.60(7) . . . . ?
C3 C9 C10 C1 48.20(9) . . . . ?
C8 C9 C10 C1 -43.61(9) . . . . ?
C7 C1 C10 C9 55.96(8) . . . . ?
C2 C1 C10 C9 -49.20(9) . . . . ?
C3 C2 C11 O1 47.88(10) . . . . ?
C1 C2 C11 O1 165.75(7) . . . . ?
C5 C2 C11 O1 -61.75(10) . . . . ?
C3 C2 C11 C19 168.62(8) . . . . ?
C1 C2 C11 C19 -73.51(10) . . . . ?
C5 C2 C11 C19 58.99(11) . . . . ?
C3 C2 C11 C13 -67.41(10) . . . . ?
C1 C2 C11 C13 50.46(10) . . . . ?
C5 C2 C11 C13 -177.04(8) . . . . ?
C6 C5 C12 O2 -178.79(8) . . . . ?
C4 C5 C12 O2 -54.73(10) . . . . ?
C2 C5 C12 O2 45.62(11) . . . . ?
C6 C5 C12 C25 58.40(11) . . . . ?
C4 C5 C12 C25 -177.54(7) . . . . ?
C2 C5 C12 C25 -77.19(10) . . . . ?
C6 C5 C12 C31 -64.12(11) . . . . ?
C4 C5 C12 C31 59.94(10) . . . . ?
C2 C5 C12 C31 160.29(8) . . . . ?
O1 C11 C13 C14 152.47(9) . . . . ?
C19 C11 C13 C14 34.81(12) . . . . ?
C2 C11 C13 C14 -92.68(10) . . . . ?
O1 C11 C13 C18 -30.93(12) . . . . ?
C19 C11 C13 C18 -148.59(9) . . . . ?
C2 C11 C13 C18 83.91(10) . . . . ?
C18 C13 C14 C15 -4.14(15) . . . . ?
C11 C13 C14 C15 172.51(9) . . . . ?
C13 C14 C15 C16 1.00(17) . . . . ?
C14 C15 C16 C17 2.58(17) . . . . ?
C15 C16 C17 C18 -2.93(17) . . . . ?
C16 C17 C18 C13 -0.29(16) . . . . ?
C14 C13 C18 C17 3.79(15) . . . . ?
C11 C13 C18 C17 -172.90(9) . . . . ?
O1 C11 C19 C20 134.91(10) . . . . ?
C13 C11 C19 C20 -108.33(10) . . . . ?
C2 C11 C19 C20 15.32(13) . . . . ?
O1 C11 C19 C24 -46.07(12) . . . . ?
C13 C11 C19 C24 70.69(11) . . . . ?
C2 C11 C19 C24 -165.66(8) . . . . ?
C24 C19 C20 C21 1.79(15) . . . . ?
C11 C19 C20 C21 -179.19(9) . . . . ?
C19 C20 C21 C22 -0.03(16) . . . . ?
C20 C21 C22 C23 -1.30(16) . . . . ?
C21 C22 C23 C24 0.84(16) . . . . ?
C22 C23 C24 C19 0.96(16) . . . . ?
C20 C19 C24 C23 -2.25(15) . . . . ?
C11 C19 C24 C23 178.68(9) . . . . ?
O2 C12 C25 C30 -4.74(13) . . . . ?
C5 C12 C25 C30 115.12(10) . . . . ?
C31 C12 C25 C30 -117.93(9) . . . . ?
O2 C12 C25 C26 168.47(9) . . . . ?
C5 C12 C25 C26 -71.66(11) . . . . ?
C31 C12 C25 C26 55.28(11) . . . . ?
C30 C25 C26 C27 -0.41(14) . . . . ?
C12 C25 C26 C27 -173.84(9) . . . . ?
C25 C26 C27 C28 2.11(15) . . . . ?
C26 C27 C28 C29 -1.65(16) . . . . ?
C27 C28 C29 C30 -0.47(16) . . . . ?
C28 C29 C30 C25 2.19(15) . . . . ?
C26 C25 C30 C29 -1.72(14) . . . . ?
C12 C25 C30 C29 171.62(9) . . . . ?
O2 C12 C31 C36 112.53(10) . . . . ?
C25 C12 C31 C36 -129.98(10) . . . . ?
C5 C12 C31 C36 -2.66(13) . . . . ?
O2 C12 C31 C32 -66.90(10) . . . . ?
C25 C12 C31 C32 50.60(11) . . . . ?
C5 C12 C31 C32 177.91(8) . . . . ?
C36 C31 C32 C33 0.42(16) . . . . ?
C12 C31 C32 C33 179.90(10) . . . . ?
C31 C32 C33 C34 -0.19(18) . . . . ?
C32 C33 C34 C35 -0.28(18) . . . . ?
C33 C34 C35 C36 0.50(17) . . . . ?
C32 C31 C36 C35 -0.20(15) . . . . ?
C12 C31 C36 C35 -179.62(9) . . . . ?
C34 C35 C36 C31 -0.26(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1OA^a O2 0.80(4) 2.04(4) 2.7266(10) 144(3) 3_666 yes
O1 H1OB^b O2 0.88(4) 1.78(4) 2.6406(13) 163(4) . yes
O2 H2OA^a O1 0.75(4) 1.89(4) 2.6406(13) 172(3) . yes
O2 H2OB^b O1 0.84(4) 2.04(3) 2.7266(10) 139(3) 3_666 yes

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046

