# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_dpac8
_database_code_depnum_ccdc_archive 'CCDC 2013401'
loop_
_audit_author_name
_audit_author_address
'Stephane Massip'
;Universite de Bordeaux
France
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 O2'
_chemical_formula_weight         586.82

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/a

_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'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.4170(5)
_cell_length_b                   20.5010(12)
_cell_length_c                   18.2540(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0150(10)
_cell_angle_gamma                90
_cell_volume                     3524.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4314
_cell_measurement_theta_min      6.83
_cell_measurement_theta_max      72.17

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49483
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.829
_diffrn_reflns_theta_max         72.170
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6829
_reflns_number_gt                4318
_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       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0629P)²+1.0064P] 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         6829
_refine_ls_number_parameters     496
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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 0.4084(2) 0.37468(10) 0.37519(10) 0.0512(5) Uani 1 1 d . . . . .
C2 C 0.3198(2) 0.38771(10) 0.43583(10) 0.0521(5) Uani 1 1 d . . . . .
C3 C 0.2778(2) 0.33597(10) 0.48323(10) 0.0515(5) Uani 1 1 d . . . . .
C4 C 0.32231(19) 0.27109(9) 0.46919(10) 0.0495(5) Uani 1 1 d . . . . .
C5 C 0.40321(19) 0.25753(9) 0.40609(10) 0.0485(5) Uani 1 1 d . . . . .
C6 C 0.44958(19) 0.31007(9) 0.36013(10) 0.0487(5) Uani 1 1 d . . . . .
C7 C 0.2688(2) 0.45200(10) 0.45083(12) 0.0601(5) Uani 1 1 d . . . . .
H7 H 0.2969 0.4863 0.4207 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1811(2) 0.46415(11) 0.50753(12) 0.0673(6) Uani 1 1 d . . . . .
H8 H 0.1497 0.5064 0.5163 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1372(2) 0.41286(12) 0.55342(12) 0.0691(6) Uani 1 1 d . . . . .
H9 H 0.0751 0.4213 0.5919 0.083 Uiso 1 1 calc R U . . .
C10 C 0.1847(2) 0.35127(11) 0.54202(11) 0.0613(5) Uani 1 1 d . . . . .
H10 H 0.1555 0.3182 0.5735 0.074 Uiso 1 1 calc R U . . .
C11 C 0.44253(19) 0.19274(10) 0.38622(10) 0.0504(5) Uani 1 1 d . . . . .
H11 H 0.4116 0.1580 0.4148 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5241(2) 0.18067(9) 0.32652(10) 0.0502(5) Uani 1 1 d . . . . .
C13 C 0.5802(2) 0.23361(10) 0.28421(10) 0.0512(5) Uani 1 1 d . . . . .
C14 C 0.5432(2) 0.29561(10) 0.30063(10) 0.0519(5) Uani 1 1 d . . . . .
H14 H 0.5795 0.3296 0.2726 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2858(2) 0.21910(10) 0.52281(10) 0.0506(5) Uani 1 1 d . . . . .
C16 C 0.3493(2) 0.21851(11) 0.59146(11) 0.0639(6) Uani 1 1 d . . . . .
H16 H 0.4175 0.2497 0.6028 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3130(3) 0.17249(12) 0.64285(12) 0.0748(7) Uani 1 1 d . . . . .
H17 H 0.3575 0.1725 0.6883 0.090 Uiso 1 1 calc R U . . .
C18 C 0.2114(3) 0.12638(12) 0.62745(13) 0.0733(7) Uani 1 1 d . . . . .
H18 H 0.1860 0.0957 0.6626 0.088 Uiso 1 1 calc R U . . .
C19 C 0.1477(2) 0.12596(11) 0.56002(13) 0.0681(6) Uani 1 1 d . . . . .
H19 H 0.0789 0.0948 0.5493 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1852(2) 0.17145(10) 0.50813(12) 0.0598(5) Uani 1 1 d . . . . .
H20 H 0.1422 0.1702 0.4623 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4535(2) 0.42900(10) 0.32657(11) 0.0548(5) Uani 1 1 d . . . . .
C22 C 0.3946(2) 0.43532(11) 0.25719(11) 0.0634(6) Uani 1 1 d . . . . .
H22 H 0.3291 0.4046 0.2408 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4322(3) 0.48667(12) 0.21230(13) 0.0759(7) Uani 1 1 d . . . . .
H23 H 0.3918 0.4905 0.1660 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5290(3) 0.53214(13) 0.23568(15) 0.0807(7) Uani 1 1 d . . . . .
H24 H 0.5535 0.5669 0.2055 0.097 Uiso 1 1 calc R U . . .
C25 C 0.5896(3) 0.52611(12) 0.30379(15) 0.0770(7) Uani 1 1 d . . . . .
H25 H 0.6560 0.5566 0.3196 0.092 Uiso 1 1 calc R U . . .
C26 C 0.5521(2) 0.47489(11) 0.34889(13) 0.0640(6) Uani 1 1 d . . . . .
H26 H 0.5937 0.4712 0.3949 0.077 Uiso 1 1 calc R U . . .
O27 O 0.56108(14) 0.12054(6) 0.30085(7) 0.0583(4) Uani 1 1 d . . . . .
C28 C 0.4773(2) 0.06616(10) 0.32296(11) 0.0612(5) Uani 1 1 d . . . . .
H28A H 0.3772 0.0757 0.3164 0.073 Uiso 1 1 calc R U . . .
H28B H 0.4940 0.0563 0.3742 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5202(3) 0.00926(11) 0.27589(12) 0.0715(6) Uani 1 1 d . . . . .
H29A H 0.4574 -0.0271 0.2864 0.086 Uiso 1 1 calc R U . . .
H29B H 0.6156 -0.0038 0.2894 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5167(3) 0.02247(12) 0.19429(13) 0.0776(7) Uani 1 1 d . . . . .
H30A H 0.5838 0.0570 0.1834 0.093 Uiso 1 1 calc R U . . .
H30B H 0.5483 -0.0164 0.1688 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3745(3) 0.04162(14) 0.16479(14) 0.0893(8) Uani 1 1 d . . . . .
H31A H 0.3459 0.0823 0.1876 0.107 Uiso 1 1 calc R U . . .
H31B H 0.3058 0.0086 0.1787 0.107 Uiso 1 1 calc R U . . .
C32 C 0.3696(3) 0.05006(16) 0.08210(14) 0.1031(9) Uani 1 1 d D U . . .
H32A H 0.4142 0.0129 0.0586 0.124 Uiso 0.55 1 calc R U P A 1
H32B H 0.4215 0.0890 0.0683 0.124 Uiso 0.55 1 calc R U P A 1
H32C H 0.4522 0.0756 0.0685 0.124 Uiso 0.45 1 calc R U P B 2
H32D H 0.3822 0.0071 0.0607 0.124 Uiso 0.45 1 calc R U P B 2
C33 C 0.2145(12) 0.0558(8) 0.0565(6) 0.105(3) Uani 0.55 1 d D U P C 1
H33A H 0.1622 0.0188 0.0757 0.125 Uiso 0.55 1 calc R U P C 1
H33B H 0.1740 0.0948 0.0782 0.125 Uiso 0.55 1 calc R U P C 1
C34 C 0.1909(8) 0.0586(4) -0.0248(4) 0.104(2) Uani 0.55 1 d D U P C 1
H34A H 0.2268 0.0186 -0.0464 0.124 Uiso 0.55 1 calc R U P C 1
H34B H 0.0895 0.0602 -0.0340 0.124 Uiso 0.55 1 calc R U P C 1
C35 C 0.2594(11) 0.1155(5) -0.0632(5) 0.127(3) Uani 0.55 1 d D U P C 1
H35A H 0.2388 0.1133 -0.1146 0.190 Uiso 0.55 1 calc R U P C 1
H35B H 0.2228 0.1555 -0.0435 0.190 Uiso 0.55 1 calc R U P C 1
H35C H 0.3603 0.1139 -0.0559 0.190 Uiso 0.55 1 calc R U P C 1
C33' C 0.2475(16) 0.0797(10) 0.0459(8) 0.138(6) Uani 0.45 1 d D U P C 2
H33C H 0.2299 0.1222 0.0673 0.166 Uiso 0.45 1 calc R U P C 2
H33D H 0.1643 0.0528 0.0545 0.166 Uiso 0.45 1 calc R U P C 2
C34' C 0.2695(18) 0.0874(10) -0.0372(7) 0.185(8) Uani 0.45 1 d D U P C 2
H34C H 0.3528 0.1142 -0.0457 0.222 Uiso 0.45 1 calc R U P C 2
H34D H 0.2873 0.0448 -0.0585 0.222 Uiso 0.45 1 calc R U P C 2
C35' C 0.1503(17) 0.1163(7) -0.0729(6) 0.212(7) Uani 0.45 1 d D U P C 2
H35D H 0.1694 0.1200 -0.1244 0.318 Uiso 0.45 1 calc R U P C 2
H35E H 0.0680 0.0895 -0.0656 0.318 Uiso 0.45 1 calc R U P C 2
H35F H 0.1335 0.1589 -0.0528 0.318 Uiso 0.45 1 calc R U P C 2
O36 O 0.66645(14) 0.21517(7) 0.22799(7) 0.0594(4) Uani 1 1 d . . . . .
C37 C 0.7357(2) 0.26574(11) 0.18788(11) 0.0615(6) Uani 1 1 d . . . . .
H37A H 0.7951 0.2915 0.2203 0.074 Uiso 1 1 calc R U . . .
H37B H 0.6661 0.2943 0.1655 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8250(2) 0.23367(12) 0.12983(12) 0.0726(6) Uani 1 1 d . . . . .
H38A H 0.8871 0.2021 0.1530 0.087 Uiso 1 1 calc R U . . .
H38B H 0.8843 0.2665 0.1069 0.087 Uiso 1 1 calc R U . . .
C39 C 0.7401(3) 0.19990(16) 0.07155(14) 0.0981(9) Uani 1 1 d . . . . .
H39A H 0.6795 0.2317 0.0476 0.118 Uiso 1 1 calc R U . . .
H39B H 0.6790 0.1678 0.0946 0.118 Uiso 1 1 calc R U . . .
C40 C 0.8289(5) 0.1667(2) 0.0148(2) 0.1660(18) Uani 1 1 d D U . . .
H40A H 0.9076 0.1964 0.0070 0.199 Uiso 0.2 1 calc R U P D 3
H40B H 0.8689 0.1294 0.0402 0.199 Uiso 0.2 1 calc R U P D 3
H40D H 0.8943 0.1985 -0.0056 0.199 Uiso 0.45 1 calc R U P E 4
H40C H 0.8851 0.1333 0.0387 0.199 Uiso 0.45 1 calc R U P E 4
H40E H 0.9128 0.1916 0.0017 0.199 Uiso 0.35 1 calc R U P F 5
H40F H 0.8551 0.1226 0.0285 0.199 Uiso 0.35 1 calc R U P F 5
C41 C 0.796(4) 0.1419(16) -0.0583(11) 0.209(15) Uani 0.2 1 d D U P G 3
H41A H 0.7732 0.0959 -0.0548 0.251 Uiso 0.2 1 calc R U P G 3
H41B H 0.8803 0.1460 -0.0888 0.251 Uiso 0.2 1 calc R U P G 3
C42 C 0.673(3) 0.178(2) -0.0949(12) 0.182(14) Uani 0.2 1 d D U P G 3
H42A H 0.5945 0.1483 -0.1036 0.218 Uiso 0.2 1 calc R U P G 3
H42B H 0.6409 0.2136 -0.0646 0.218 Uiso 0.2 1 calc R U P G 3
C43 C 0.736(2) 0.2037(15) -0.1694(12) 0.167(8) Uani 0.2 1 d D U P G 3
H43A H 0.8159 0.2325 -0.1604 0.200 Uiso 0.2 1 calc R U P G 3
H43B H 0.7678 0.1677 -0.1997 0.200 Uiso 0.2 1 calc R U P G 3
C44 C 0.614(4) 0.2411(14) -0.2075(12) 0.160(10) Uani 0.2 1 d D U P G 3
H44A H 0.6467 0.2581 -0.2535 0.241 Uiso 0.2 1 calc R U P G 3
H44B H 0.5356 0.2121 -0.2159 0.241 Uiso 0.2 1 calc R U P G 3
H44C H 0.5835 0.2765 -0.1768 0.241 Uiso 0.2 1 calc R U P G 3
C41' C 0.7472(13) 0.1352(5) -0.0482(5) 0.117(3) Uani 0.45 1 d D U P G 4
H41C H 0.6590 0.1167 -0.0303 0.141 Uiso 0.45 1 calc R U P G 4
H41D H 0.8033 0.1005 -0.0698 0.141 Uiso 0.45 1 calc R U P G 4
C42' C 0.7166(14) 0.1874(7) -0.1049(6) 0.131(4) Uani 0.45 1 d D U P G 4
H42C H 0.6477 0.2178 -0.0850 0.157 Uiso 0.45 1 calc R U P G 4
H42D H 0.8033 0.2115 -0.1147 0.157 Uiso 0.45 1 calc R U P G 4
C43' C 0.6590(13) 0.1597(6) -0.1778(5) 0.126(3) Uani 0.45 1 d D U P G 4
H43C H 0.7297 0.1317 -0.2003 0.152 Uiso 0.45 1 calc R U P G 4
H43D H 0.5745 0.1339 -0.1687 0.152 Uiso 0.45 1 calc R U P G 4
C44' C 0.625(2) 0.2149(6) -0.2278(7) 0.144(5) Uani 0.45 1 d D U P G 4
H44D H 0.5887 0.1982 -0.2733 0.216 Uiso 0.45 1 calc R U P G 4
H44E H 0.5540 0.2422 -0.2054 0.216 Uiso 0.45 1 calc R U P G 4
H44F H 0.7088 0.2400 -0.2369 0.216 Uiso 0.45 1 calc R U P G 4
C41" C 0.712(3) 0.1687(12) -0.0455(9) 0.352(17) Uani 0.35 1 d D U P G 5
H41E H 0.6729 0.1251 -0.0498 0.423 Uiso 0.35 1 calc R U P G 5
H41F H 0.6365 0.1968 -0.0280 0.423 Uiso 0.35 1 calc R U P G 5
C42" C 0.748(3) 0.190(2) -0.1164(9) 0.357(19) Uani 0.35 1 d D U P G 5
H42E H 0.8226 0.1618 -0.1354 0.428 Uiso 0.35 1 calc R U P G 5
H42F H 0.7853 0.2337 -0.1136 0.428 Uiso 0.35 1 calc R U P G 5
C43" C 0.621(2) 0.1889(15) -0.1710(8) 0.242(12) Uani 0.35 1 d D U P G 5
H43E H 0.5567 0.1534 -0.1591 0.291 Uiso 0.35 1 calc R U P G 5
H43F H 0.5687 0.2296 -0.1679 0.291 Uiso 0.35 1 calc R U P G 5
C44" C 0.676(2) 0.1804(8) -0.2427(7) 0.168(7) Uani 0.35 1 d D U P G 5
H44G H 0.5999 0.1798 -0.2775 0.251 Uiso 0.35 1 calc R U P G 5
H44H H 0.7395 0.2158 -0.2540 0.251 Uiso 0.35 1 calc R U P G 5
H44I H 0.7275 0.1399 -0.2452 0.251 Uiso 0.35 1 calc R U P G 5


_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 C6 1.407(3) . ?
C1 C2 1.412(3) . ?
C1 C21 1.486(3) . ?
C2 C3 1.425(3) . ?
C2 C7 1.429(3) . ?
C3 C4 1.418(3) . ?
C3 C10 1.421(3) . ?
C4 C5 1.409(3) . ?
C4 C15 1.487(3) . ?
C5 C11 1.426(3) . ?
C5 C6 1.433(3) . ?
C6 C14 1.430(3) . ?
C7 C8 1.347(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.355(3) . ?
C11 C12 1.356(3) . ?
C12 O27 1.364(2) . ?
C12 C13 1.433(3) . ?
C13 C14 1.352(3) . ?
C13 O36 1.362(2) . ?
C15 C16 1.388(3) . ?
C15 C20 1.387(3) . ?
C16 C17 1.374(3) . ?
C17 C18 1.374(3) . ?
C18 C19 1.369(3) . ?
C19 C20 1.375(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.372(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.380(3) . ?
O27 C28 1.424(2) . ?
C28 C29 1.504(3) . ?
C29 C30 1.514(3) . ?
C30 C31 1.496(3) . ?
C31 C32 1.520(4) . ?
C32 C33' 1.458(13) . ?
C32 C33 1.538(11) . ?
C33 C34 1.502(10) . ?
C34 C35 1.505(11) . ?
C33' C34' 1.539(14) . ?
C34' C35' 1.428(13) . ?
O36 C37 1.427(2) . ?
C37 C38 1.504(3) . ?
C38 C39 1.500(3) . ?
C39 C40 1.495(4) . ?
C40 C41 1.460(18) . ?
C40 C41" 1.557(16) . ?
C40 C41' 1.527(9) . ?
C41 C42 1.526(19) . ?
C42 C43 1.575(19) . ?
C43 C44 1.549(18) . ?
C41' C42' 1.518(12) . ?
C42' C43' 1.546(12) . ?
C43' C44' 1.491(13) . ?
C41" C42" 1.404(18) . ?
C42" C43" 1.557(18) . ?
C43" C44" 1.422(16) . ?

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
C6 C1 C2 119.62(18) . . ?
C6 C1 C21 120.64(17) . . ?
C2 C1 C21 119.71(17) . . ?
C1 C2 C3 119.96(17) . . ?
C1 C2 C7 121.56(19) . . ?
C3 C2 C7 118.48(18) . . ?
C4 C3 C2 120.42(17) . . ?
C4 C3 C10 121.75(19) . . ?
C2 C3 C10 117.75(18) . . ?
C5 C4 C3 119.53(17) . . ?
C5 C4 C15 121.46(17) . . ?
C3 C4 C15 118.99(16) . . ?
C4 C5 C11 122.16(17) . . ?
C4 C5 C6 119.68(17) . . ?
C11 C5 C6 118.16(17) . . ?
C1 C6 C14 120.89(18) . . ?
C1 C6 C5 120.59(17) . . ?
C14 C6 C5 118.47(17) . . ?
C8 C7 C2 121.6(2) . . ?
C7 C8 C9 120.0(2) . . ?
C10 C9 C8 120.5(2) . . ?
C9 C10 C3 121.7(2) . . ?
C12 C11 C5 121.44(18) . . ?
C11 C12 O27 125.85(18) . . ?
C11 C12 C13 120.27(18) . . ?
O27 C12 C13 113.89(16) . . ?
C14 C13 O36 125.58(18) . . ?
C14 C13 C12 119.82(17) . . ?
O36 C13 C12 114.57(17) . . ?
C13 C14 C6 121.50(18) . . ?
C16 C15 C20 117.54(19) . . ?
C16 C15 C4 120.03(18) . . ?
C20 C15 C4 122.39(17) . . ?
C17 C16 C15 121.0(2) . . ?
C18 C17 C16 120.4(2) . . ?
C19 C18 C17 119.6(2) . . ?
C18 C19 C20 120.2(2) . . ?
C19 C20 C15 121.3(2) . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 C1 121.73(18) . . ?
C22 C21 C1 120.02(18) . . ?
C23 C22 C21 120.7(2) . . ?
C24 C23 C22 120.3(2) . . ?
C25 C24 C23 119.7(2) . . ?
C24 C25 C26 120.2(2) . . ?
C25 C26 C21 120.9(2) . . ?
C12 O27 C28 117.95(15) . . ?
O27 C28 C29 107.25(17) . . ?
C28 C29 C30 114.68(19) . . ?
C31 C30 C29 114.9(2) . . ?
C30 C31 C32 114.5(2) . . ?
C33' C32 C31 121.4(7) . . ?
C31 C32 C33 109.8(4) . . ?
C34 C33 C32 116.3(8) . . ?
C35 C34 C33 115.2(8) . . ?
C32 C33' C34' 112.5(12) . . ?
C35' C34' C33' 112.8(13) . . ?
C13 O36 C37 117.23(16) . . ?
O36 C37 C38 107.43(18) . . ?
C37 C38 C39 113.80(19) . . ?
C38 C39 C40 113.8(3) . . ?
C41 C40 C39 132.4(13) . . ?
C41" C40 C39 94.8(9) . . ?
C41' C40 C39 115.7(5) . . ?
C40 C41 C42 113.0(18) . . ?
C43 C42 C41 104.9(17) . . ?
C44 C43 C42 106.1(15) . . ?
C40 C41' C42' 108.1(8) . . ?
C43' C42' C41' 113.2(10) . . ?
C44' C43' C42' 108.8(9) . . ?
C42" C41" C40 119.4(18) . . ?
C41" C42" C43" 113.7(18) . . ?
C44" C43" C42" 107.9(16) . . ?

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
C6 C1 C2 C3 2.8(3) . . . . ?
C21 C1 C2 C3 -179.12(17) . . . . ?
C6 C1 C2 C7 -176.44(17) . . . . ?
C21 C1 C2 C7 1.7(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C3 C4 178.10(17) . . . . ?
C1 C2 C3 C10 -177.91(17) . . . . ?
C7 C2 C3 C10 1.3(3) . . . . ?
C2 C3 C4 C5 -2.9(3) . . . . ?
C10 C3 C4 C5 173.76(17) . . . . ?
C2 C3 C4 C15 175.38(17) . . . . ?
C10 C3 C4 C15 -8.0(3) . . . . ?
C3 C4 C5 C11 -175.44(16) . . . . ?
C15 C4 C5 C11 6.3(3) . . . . ?
C3 C4 C5 C6 5.2(3) . . . . ?
C15 C4 C5 C6 -173.04(17) . . . . ?
C2 C1 C6 C14 -177.81(16) . . . . ?
C21 C1 C6 C14 4.1(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C21 C1 C6 C5 -178.53(17) . . . . ?
C4 C5 C6 C1 -3.6(3) . . . . ?
C11 C5 C6 C1 177.03(16) . . . . ?
C4 C5 C6 C14 173.86(16) . . . . ?
C11 C5 C6 C14 -5.5(2) . . . . ?
C1 C2 C7 C8 178.16(19) . . . . ?
C3 C2 C7 C8 -1.1(3) . . . . ?
C2 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C8 C9 C10 C3 -1.0(3) . . . . ?
C4 C3 C10 C9 -177.04(19) . . . . ?
C2 C3 C10 C9 -0.3(3) . . . . ?
C4 C5 C11 C12 -177.97(17) . . . . ?
C6 C5 C11 C12 1.4(3) . . . . ?
C5 C11 C12 O27 -176.36(16) . . . . ?
C5 C11 C12 C13 3.8(3) . . . . ?
C11 C12 C13 C14 -4.9(3) . . . . ?
O27 C12 C13 C14 175.26(16) . . . . ?
C11 C12 C13 O36 176.71(16) . . . . ?
O27 C12 C13 O36 -3.1(2) . . . . ?
O36 C13 C14 C6 178.78(16) . . . . ?
C12 C13 C14 C6 0.6(3) . . . . ?
C1 C6 C14 C13 -177.99(17) . . . . ?
C5 C6 C14 C13 4.6(3) . . . . ?
C5 C4 C15 C16 109.1(2) . . . . ?
C3 C4 C15 C16 -69.1(2) . . . . ?
C5 C4 C15 C20 -73.3(3) . . . . ?
C3 C4 C15 C20 108.5(2) . . . . ?
C20 C15 C16 C17 -0.3(3) . . . . ?
C4 C15 C16 C17 177.4(2) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 -1.0(3) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
C4 C15 C20 C19 -176.48(19) . . . . ?
C6 C1 C21 C26 -109.6(2) . . . . ?
C2 C1 C21 C26 72.4(3) . . . . ?
C6 C1 C21 C22 71.6(3) . . . . ?
C2 C1 C21 C22 -106.5(2) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
C1 C21 C22 C23 178.0(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
C1 C21 C26 C25 -178.1(2) . . . . ?
C11 C12 O27 C28 19.9(3) . . . . ?
C13 C12 O27 C28 -160.24(16) . . . . ?
C12 O27 C28 C29 168.52(16) . . . . ?
O27 C28 C29 C30 -52.3(3) . . . . ?
C28 C29 C30 C31 -59.9(3) . . . . ?
C29 C30 C31 C32 -175.8(2) . . . . ?
C30 C31 C32 C33' -168.9(10) . . . . ?
C30 C31 C32 C33 168.5(7) . . . . ?
C31 C32 C33 C34 -174.9(8) . . . . ?
C32 C33 C34 C35 -60.8(14) . . . . ?
C31 C32 C33' C34' 176.2(12) . . . . ?
C32 C33' C34' C35' 180.0(15) . . . . ?
C14 C13 O36 C37 7.2(3) . . . . ?
C12 C13 O36 C37 -174.57(16) . . . . ?
C13 O36 C37 C38 179.47(16) . . . . ?
O36 C37 C38 C39 67.4(3) . . . . ?
C37 C38 C39 C40 -178.7(3) . . . . ?
C38 C39 C40 C41 -164(2) . . . . ?
C38 C39 C40 C41" -155.9(10) . . . . ?
C38 C39 C40 C41' -176.4(5) . . . . ?
C39 C40 C41 C42 27(4) . . . . ?
C40 C41 C42 C43 124(3) . . . . ?
C41 C42 C43 C44 -179(2) . . . . ?
C39 C40 C41' C42' 84.0(11) . . . . ?
C40 C41' C42' C43' 169.4(9) . . . . ?
C41' C42' C43' C44' 176.7(13) . . . . ?
C39 C40 C41" C42" 133(3) . . . . ?
C40 C41" C42" C43" 180(2) . . . . ?
C41" C42" C43" C44" -153(3) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.038

