# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1992328'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H88 Cl2 O2'
_chemical_formula_weight         984.26
_chemical_oxdiff_usercomment     "Riley's monomer"

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'
Cl Cl 0.3639 0.7018 '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                   8.3177(2)
_cell_length_b                   13.7929(3)
_cell_length_c                   24.6719(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.326(2)
_cell_angle_gamma                90
_cell_volume                     2829.73(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    8225
_cell_measurement_theta_min      3.5760
_cell_measurement_theta_max      76.0650

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    1.348
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.39095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.560
_oxdiff_exptl_absorpt_empirical_full_max 2.247
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19345
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.584
_diffrn_reflns_theta_max         77.160
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5833
_reflns_number_gt                5050
_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       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+0.8419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5833
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.35442(18) 0.95120(11) 0.48974(6) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.49727(19) 0.89940(11) 0.49834(6) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.64097(19) 0.94775(11) 0.50819(6) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.735337 0.912492 0.513479 0.023 Uiso 1 1 calc R U . . .
C4 C 0.19975(19) 0.90020(12) 0.47638(7) 0.0213(3) Uani 1 1 d . . . . .
H4A H 0.222756 0.838139 0.459772 0.026 Uiso 1 1 calc R U . . .
H4B H 0.137744 0.938505 0.450392 0.026 Uiso 1 1 calc R U . . .
C5 C 0.62588(19) 0.74819(11) 0.48759(7) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.66699(19) 0.73215(11) 0.43400(6) 0.0185(3) Uani 1 1 d . . . . .
H6 H 0.599739 0.752036 0.405481 0.022 Uiso 1 1 calc R U . . .
C7 C 0.81119(18) 0.68565(10) 0.42441(6) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.88581(18) 0.66096(11) 0.37024(6) 0.0177(3) Uani 1 1 d . . . . .
C9 C 1.05130(19) 0.62530(10) 0.38895(7) 0.0177(3) Uani 1 1 d . . . . .
C10 C 1.1802(2) 0.59912(12) 0.35763(7) 0.0223(3) Uani 1 1 d . . . . .
H10 H 1.172243 0.601780 0.319995 0.027 Uiso 1 1 calc R U . . .
C11 C 1.3224(2) 0.56863(12) 0.38356(8) 0.0262(4) Uani 1 1 d . . . . .
H11 H 1.410022 0.551008 0.362966 0.031 Uiso 1 1 calc R U . . .
C12 C 1.3345(2) 0.56433(12) 0.43962(8) 0.0265(4) Uani 1 1 d . . . . .
H12 H 1.429927 0.543442 0.456216 0.032 Uiso 1 1 calc R U . . .
C13 C 1.2058(2) 0.59087(12) 0.47136(7) 0.0232(3) Uani 1 1 d . . . . .
H13 H 1.214305 0.588505 0.508984 0.028 Uiso 1 1 calc R U . . .
C14 C 1.06387(19) 0.62106(10) 0.44555(7) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.91257(18) 0.65718(11) 0.46785(6) 0.0172(3) Uani 1 1 d . . . . .
C16 C 0.8648(2) 0.66863(11) 0.52108(7) 0.0205(3) Uani 1 1 d . . . . .
H16 H 0.928702 0.645673 0.549721 0.025 Uiso 1 1 calc R U . . .
C17 C 0.71978(19) 0.71497(11) 0.53083(7) 0.0211(3) Uani 1 1 d . . . . .
H17 H 0.686044 0.723603 0.566181 0.025 Uiso 1 1 calc R U . . .
C18 C 0.89398(19) 0.74783(11) 0.33128(6) 0.0201(3) Uani 1 1 d . . . . .
H18A H 0.947165 0.726838 0.298732 0.024 Uiso 1 1 calc R U . . .
H18B H 0.784938 0.765957 0.320823 0.024 Uiso 1 1 calc R U . . .
C19 C 0.9799(2) 0.83758(11) 0.35276(7) 0.0213(3) Uani 1 1 d . . . . .
H19A H 1.088918 0.820517 0.363825 0.026 Uiso 1 1 calc R U . . .
H19B H 0.925174 0.861258 0.384429 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9848(2) 0.91763(11) 0.31035(7) 0.0214(3) Uani 1 1 d . . . . .
H20A H 1.050740 0.896259 0.280727 0.026 Uiso 1 1 calc R U . . .
H20B H 0.876737 0.928127 0.295887 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0504(2) 1.01311(12) 0.33185(7) 0.0236(3) Uani 1 1 d . . . . .
H21A H 1.159079 1.002698 0.345751 0.028 Uiso 1 1 calc R U . . .
H21B H 0.985621 1.033705 0.361945 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0531(2) 1.09417(12) 0.29014(7) 0.0236(3) Uani 1 1 d . . . . .
H22A H 0.946187 1.101467 0.274138 0.028 Uiso 1 1 calc R U . . .
H22B H 1.125036 1.076093 0.261447 0.028 Uiso 1 1 calc R U . . .
C23 C 1.1070(2) 1.19101(12) 0.31375(7) 0.0254(4) Uani 1 1 d . . . . .
H23A H 1.034327 1.209192 0.342212 0.031 Uiso 1 1 calc R U . . .
H23B H 1.213297 1.183286 0.330185 0.031 Uiso 1 1 calc R U . . .
C24 C 1.1122(2) 1.27257(12) 0.27255(8) 0.0305(4) Uani 1 1 d . . . . .
H24A H 1.007274 1.278674 0.254924 0.037 Uiso 1 1 calc R U . . .
H24B H 1.188856 1.256035 0.244974 0.037 Uiso 1 1 calc R U . . .
C25 C 1.1591(2) 1.36964(13) 0.29755(9) 0.0329(4) Uani 1 1 d . . . . .
H25A H 1.083445 1.386703 0.324757 0.049 Uiso 1 1 calc R U . . .
H25B H 1.158691 1.418555 0.269872 0.049 Uiso 1 1 calc R U . . .
H25C H 1.264802 1.364909 0.313815 0.049 Uiso 1 1 calc R U . . .
C26 C 0.79130(19) 0.57901(11) 0.34056(6) 0.0191(3) Uani 1 1 d . . . . .
H26A H 0.686725 0.604276 0.329546 0.023 Uiso 1 1 calc R U . . .
H26B H 0.847749 0.562767 0.307810 0.023 Uiso 1 1 calc R U . . .
C27 C 0.76555(19) 0.48575(11) 0.37249(6) 0.0190(3) Uani 1 1 d . . . . .
H27A H 0.692489 0.498426 0.401738 0.023 Uiso 1 1 calc R U . . .
H27B H 0.867363 0.464722 0.388450 0.023 Uiso 1 1 calc R U . . .
C28 C 0.69664(19) 0.40501(11) 0.33658(7) 0.0202(3) Uani 1 1 d . . . . .
H28A H 0.595735 0.427034 0.320378 0.024 Uiso 1 1 calc R U . . .
H28B H 0.770242 0.393013 0.307393 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6674(2) 0.31027(12) 0.36612(7) 0.0227(3) Uani 1 1 d . . . . .
H29A H 0.586159 0.320506 0.393123 0.027 Uiso 1 1 calc R U . . .
H29B H 0.765813 0.290666 0.384911 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6123(2) 0.22873(11) 0.32798(7) 0.0216(3) Uani 1 1 d . . . . .
H30A H 0.513587 0.248437 0.309415 0.026 Uiso 1 1 calc R U . . .
H30B H 0.693167 0.219276 0.300755 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5836(2) 0.13269(12) 0.35656(7) 0.0229(3) Uani 1 1 d . . . . .
H31A H 0.679560 0.115752 0.377574 0.027 Uiso 1 1 calc R U . . .
H31B H 0.496661 0.140917 0.381668 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5421(2) 0.04946(12) 0.31848(7) 0.0245(4) Uani 1 1 d . . . . .
H32A H 0.624838 0.043992 0.291581 0.029 Uiso 1 1 calc R U . . .
H32B H 0.441233 0.063588 0.299595 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5273(2) -0.04707(12) 0.34817(8) 0.0294(4) Uani 1 1 d . . . . .
H33A H 0.627234 -0.061852 0.366561 0.044 Uiso 1 1 calc R U . . .
H33B H 0.501855 -0.097406 0.322494 0.044 Uiso 1 1 calc R U . . .
H33C H 0.443334 -0.042687 0.374120 0.044 Uiso 1 1 calc R U . . .
O1 O 0.48429(13) 0.79890(8) 0.49783(5) 0.0218(3) Uani 1 1 d . . . . .
Cl1 Cl 0.08252(5) 0.88098(3) 0.53617(2) 0.02792(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.395(2) 3_676 ?
C1 C2 1.398(2) . ?
C1 C4 1.496(2) . ?
C2 C3 1.385(2) . ?
C2 O1 1.3905(18) . ?
C3 H3 0.9300 . ?
C4 Cl1 1.8066(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C17 1.385(2) . ?
C5 C6 1.391(2) . ?
C5 O1 1.3978(18) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9300 . ?
C7 C15 1.404(2) . ?
C7 C8 1.525(2) . ?
C8 C9 1.523(2) . ?
C8 C18 1.539(2) . ?
C8 C26 1.551(2) . ?
C9 C10 1.384(2) . ?
C9 C14 1.399(2) . ?
C10 C11 1.397(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.472(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.519(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.522(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.517(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.520(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.521(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.518(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.521(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.526(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.527(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.519(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.530(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.522(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.518(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.526(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 118.84(14) 3_676 . ?
C3 C1 C4 120.03(14) 3_676 . ?
C2 C1 C4 121.09(14) . . ?
C3 C2 O1 123.23(14) . . ?
C3 C2 C1 120.49(15) . . ?
O1 C2 C1 116.26(14) . . ?
C2 C3 C1 120.67(14) . 3_676 ?
C2 C3 H3 119.7 . . ?
C1 C3 H3 119.7 3_676 . ?
C1 C4 Cl1 111.50(11) . . ?
C1 C4 H4A 109.3 . . ?
Cl1 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
Cl1 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C17 C5 C6 122.19(14) . . ?
C17 C5 O1 119.25(14) . . ?
C6 C5 O1 118.56(14) . . ?
C7 C6 C5 117.95(15) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C15 120.41(14) . . ?
C6 C7 C8 128.65(14) . . ?
C15 C7 C8 110.91(13) . . ?
C9 C8 C7 100.94(12) . . ?
C9 C8 C18 112.83(12) . . ?
C7 C8 C18 113.47(12) . . ?
C9 C8 C26 110.63(12) . . ?
C7 C8 C26 111.38(12) . . ?
C18 C8 C26 107.57(12) . . ?
C10 C9 C14 120.36(15) . . ?
C10 C9 C8 128.42(15) . . ?
C14 C9 C8 111.22(13) . . ?
C9 C10 C11 118.80(16) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.75(16) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.78(16) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 118.52(16) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C9 120.79(15) . . ?
C13 C14 C15 130.82(15) . . ?
C9 C14 C15 108.31(14) . . ?
C16 C15 C7 120.63(14) . . ?
C16 C15 C14 131.10(15) . . ?
C7 C15 C14 108.23(13) . . ?
C15 C16 C17 118.93(15) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C5 C17 C16 119.64(14) . . ?
C5 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C8 116.37(13) . . ?
C19 C18 H18A 108.2 . . ?
C8 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C8 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 C20 111.80(13) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 113.87(13) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 114.38(14) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 113.31(14) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 114.04(15) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 113.07(16) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C8 116.50(13) . . ?
C27 C26 H26A 108.2 . . ?
C8 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C8 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 111.75(13) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 114.29(13) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 112.73(13) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 113.75(13) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 114.04(14) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 112.49(14) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 O1 C5 115.78(12) . . ?

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
C3 C1 C2 C3 -0.6(3) 3_676 . . . ?
C4 C1 C2 C3 176.98(14) . . . . ?
C3 C1 C2 O1 177.65(13) 3_676 . . . ?
C4 C1 C2 O1 -4.7(2) . . . . ?
O1 C2 C3 C1 -177.50(14) . . . 3_676 ?
C1 C2 C3 C1 0.6(3) . . . 3_676 ?
C3 C1 C4 Cl1 -86.32(16) 3_676 . . . ?
C2 C1 C4 Cl1 96.10(16) . . . . ?
C17 C5 C6 C7 -3.4(2) . . . . ?
O1 C5 C6 C7 177.15(13) . . . . ?
C5 C6 C7 C15 -0.9(2) . . . . ?
C5 C6 C7 C8 -178.79(14) . . . . ?
C6 C7 C8 C9 171.89(15) . . . . ?
C15 C7 C8 C9 -6.21(15) . . . . ?
C6 C7 C8 C18 50.9(2) . . . . ?
C15 C7 C8 C18 -127.19(14) . . . . ?
C6 C7 C8 C26 -70.65(19) . . . . ?
C15 C7 C8 C26 111.25(14) . . . . ?
C7 C8 C9 C10 -174.62(15) . . . . ?
C18 C8 C9 C10 -53.2(2) . . . . ?
C26 C8 C9 C10 67.37(19) . . . . ?
C7 C8 C9 C14 5.17(15) . . . . ?
C18 C8 C9 C14 126.60(14) . . . . ?
C26 C8 C9 C14 -112.84(14) . . . . ?
C14 C9 C10 C11 -0.1(2) . . . . ?
C8 C9 C10 C11 179.70(15) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C9 -0.5(2) . . . . ?
C12 C13 C14 C15 -176.85(15) . . . . ?
C10 C9 C14 C13 0.2(2) . . . . ?
C8 C9 C14 C13 -179.59(14) . . . . ?
C10 C9 C14 C15 177.34(13) . . . . ?
C8 C9 C14 C15 -2.47(16) . . . . ?
C6 C7 C15 C16 4.8(2) . . . . ?
C8 C7 C15 C16 -176.94(14) . . . . ?
C6 C7 C15 C14 -173.13(13) . . . . ?
C8 C7 C15 C14 5.15(17) . . . . ?
C13 C14 C15 C16 -2.6(3) . . . . ?
C9 C14 C15 C16 -179.29(16) . . . . ?
C13 C14 C15 C7 175.07(16) . . . . ?
C9 C14 C15 C7 -1.66(17) . . . . ?
C7 C15 C16 C17 -4.5(2) . . . . ?
C14 C15 C16 C17 172.90(15) . . . . ?
C6 C5 C17 C16 3.7(2) . . . . ?
O1 C5 C17 C16 -176.86(13) . . . . ?
C15 C16 C17 C5 0.3(2) . . . . ?
C9 C8 C18 C19 -58.66(18) . . . . ?
C7 C8 C18 C19 55.38(18) . . . . ?
C26 C8 C18 C19 179.04(13) . . . . ?
C8 C18 C19 C20 178.38(13) . . . . ?
C18 C19 C20 C21 172.71(14) . . . . ?
C19 C20 C21 C22 -178.96(14) . . . . ?
C20 C21 C22 C23 175.47(14) . . . . ?
C21 C22 C23 C24 179.34(15) . . . . ?
C22 C23 C24 C25 177.39(15) . . . . ?
C9 C8 C26 C27 57.57(17) . . . . ?
C7 C8 C26 C27 -53.85(17) . . . . ?
C18 C8 C26 C27 -178.78(13) . . . . ?
C8 C26 C27 C28 -170.51(13) . . . . ?
C26 C27 C28 C29 -179.68(13) . . . . ?
C27 C28 C29 C30 -174.99(13) . . . . ?
C28 C29 C30 C31 179.47(14) . . . . ?
C29 C30 C31 C32 -175.32(14) . . . . ?
C30 C31 C32 C33 175.47(15) . . . . ?
C3 C2 O1 C5 -23.1(2) . . . . ?
C1 C2 O1 C5 158.69(14) . . . . ?
C17 C5 O1 C2 94.98(17) . . . . ?
C6 C5 O1 C2 -85.53(17) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.073

