# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_5a
_audit_block_doi                 10.5517/ccdc.csd.cc2byj83
_database_code_depnum_ccdc_archive 'CCDC 2173325'
loop_
_audit_author_name
_audit_author_address
'Angel Suarez'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24'
_chemical_formula_sum            'C21 H24'
_chemical_formula_weight         276.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.9636(14)
_cell_length_b                   12.0181(13)
_cell_length_c                   14.0409(16)
_cell_angle_alpha                85.976(9)
_cell_angle_beta                 84.279(10)
_cell_angle_gamma                83.006(10)
_cell_volume                     1657.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4159
_cell_measurement_theta_min      3.1567
_cell_measurement_theta_max      73.6592

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.459
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12141
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         74.019
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6437
_reflns_number_gt                4391
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR-2004 (Altomare 2004)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON-2014 (Spek, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.1248P)²+0.0182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   noref
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6437
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
C36 C 0.33785(17) 0.80308(14) 0.61985(13) 0.0580(4) Uani 1 1 d . . . . .
C41 C 0.4621(2) 1.26623(16) 0.84145(14) 0.0664(4) Uani 1 1 d . . . . .
H41B H 0.4529 1.2874 0.7743 0.080 Uiso 1 1 calc R U . . .
H41A H 0.3723 1.2566 0.8722 0.080 Uiso 1 1 calc R U . . .
C40 C 0.5512(2) 1.15471(18) 0.84885(18) 0.0784(6) Uani 1 1 d . . . . .
H40B H 0.6409 1.1637 0.8176 0.094 Uiso 1 1 calc R U . . .
H40A H 0.5608 1.1331 0.9159 0.094 Uiso 1 1 calc R U . . .
C35 C 0.42290(18) 0.88806(15) 0.61041(13) 0.0600(4) Uani 1 1 d . . . . .
H35 H 0.4684 0.9054 0.5512 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6577(2) 0.67980(16) 0.73166(15) 0.0676(5) Uani 1 1 d . . . . .
H20B H 0.6548 0.6516 0.6697 0.101 Uiso 1 1 calc R U . . .
H20C H 0.6905 0.6197 0.7751 0.101 Uiso 1 1 calc R U . . .
H20A H 0.5680 0.7105 0.7553 0.101 Uiso 1 1 calc R U . . .
C42 C 0.5156(2) 1.36111(18) 0.88657(16) 0.0768(5) Uani 1 1 d . . . . .
H42A H 0.5243 1.3405 0.9539 0.092 Uiso 1 1 calc R U . . .
H42B H 0.6054 1.3711 0.8560 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2979(3) 0.62757(18) 0.37077(15) 0.0777(6) Uani 1 1 d . . . . .
H47 H 0.2899 0.5901 0.3162 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7049(2) 0.78782(19) 0.90314(15) 0.0772(5) Uani 1 1 d . . . . .
H21A H 0.6536 0.7266 0.8965 0.116 Uiso 1 1 calc R U . . .
H21C H 0.7737 0.7642 0.9459 0.116 Uiso 1 1 calc R U . . .
H21B H 0.6454 0.8498 0.9286 0.116 Uiso 1 1 calc R U . . .
C45 C 0.1999(2) 0.74817(19) 0.49393(16) 0.0771(5) Uani 1 1 d . . . . .
H45 H 0.1246 0.7911 0.5225 0.093 Uiso 1 1 calc R U . . .
C46 C 0.1869(3) 0.69184(19) 0.41323(17) 0.0817(6) Uani 1 1 d . . . . .
H46 H 0.1035 0.6973 0.3877 0.098 Uiso 1 1 calc R U . . .
C48 C 0.4201(2) 0.61911(19) 0.40929(16) 0.0795(6) Uani 1 1 d . . . . .
H48 H 0.4947 0.5748 0.3813 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4256(3) 1.4704(2) 0.8778(2) 0.1052(9) Uani 1 1 d . . . . .
H43A H 0.4640 1.5273 0.9074 0.158 Uiso 1 1 calc R U . . .
H43B H 0.4182 1.4922 0.8113 0.158 Uiso 1 1 calc R U . . .
H43C H 0.3371 1.4616 0.9092 0.158 Uiso 1 1 calc R U . . .
C39 C 0.37181(18) 0.91893(15) 0.77842(13) 0.0599(4) Uani 1 1 d . . . . .
C9 C 0.85094(18) 0.91157(14) 0.79823(12) 0.0581(4) Uani 1 1 d . . . . .
C5 C 0.89284(17) 0.89590(14) 0.62764(12) 0.0575(4) Uani 1 1 d . . . . .
H5 H 0.9320 0.9209 0.5683 0.069 Uiso 1 1 calc R U . . .
C6 C 0.81490(16) 0.80577(14) 0.63377(12) 0.0552(4) Uani 1 1 d . . . . .
C37 C 0.26991(18) 0.77551(15) 0.70952(13) 0.0599(4) Uani 1 1 d . . . . .
C34 C 0.43952(18) 0.94638(14) 0.68890(13) 0.0594(4) Uani 1 1 d . . . . .
C33 C 0.52449(19) 1.03935(16) 0.69966(14) 0.0650(4) Uani 1 1 d . . . . .
H33A H 0.6202 1.0152 0.6843 0.078 Uiso 1 1 calc R U . . .
H33B H 0.4977 1.1051 0.6588 0.078 Uiso 1 1 calc R U . . .
C7 C 0.75146(17) 0.77037(14) 0.72358(13) 0.0576(4) Uani 1 1 d . . . . .
C14 C 0.80512(17) 0.75002(14) 0.54345(12) 0.0573(4) Uani 1 1 d . . . . .
C8 C 0.77085(18) 0.82364(15) 0.80648(13) 0.0601(4) Uani 1 1 d . . . . .
C4 C 0.91186(17) 0.94760(14) 0.70859(13) 0.0576(4) Uani 1 1 d . . . . .
C44 C 0.32337(18) 0.74159(14) 0.53290(13) 0.0590(4) Uani 1 1 d . . . . .
C15 C 0.76975(18) 0.81292(16) 0.46125(13) 0.0620(4) Uani 1 1 d . . . . .
H15 H 0.7483 0.8903 0.4635 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8372(2) 0.63416(16) 0.53702(15) 0.0666(4) Uani 1 1 d . . . . .
H19 H 0.8625 0.5900 0.5908 0.080 Uiso 1 1 calc R U . . .
C38 C 0.28766(18) 0.83349(15) 0.78995(13) 0.0620(4) Uani 1 1 d . . . . .
C3 C 0.9928(2) 1.04208(15) 0.72187(13) 0.0642(4) Uani 1 1 d . . . . .
H3A H 0.9612 1.1095 0.6846 0.077 Uiso 1 1 calc R U . . .
H3B H 1.0886 1.0217 0.7034 0.077 Uiso 1 1 calc R U . . .
C1 C 0.8876(2) 0.98407(16) 0.86928(13) 0.0644(4) Uani 1 1 d . . . . .
H1 H 0.8590 0.9787 0.9344 0.077 Uiso 1 1 calc R U . . .
C49 C 0.4335(2) 0.67600(18) 0.48957(15) 0.0702(5) Uani 1 1 d . . . . .
H49 H 0.5172 0.6701 0.5146 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7657(2) 0.76295(18) 0.37608(14) 0.0699(5) Uani 1 1 d . . . . .
H16 H 0.7424 0.8069 0.3217 0.084 Uiso 1 1 calc R U . . .
C2 C 0.96733(19) 1.05850(15) 0.82789(13) 0.0635(4) Uani 1 1 d . . . . .
C31 C 0.4095(2) 0.99403(16) 0.84688(14) 0.0676(5) Uani 1 1 d . . . . .
H31 H 0.3781 0.9935 0.9115 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4947(2) 1.06295(16) 0.80402(15) 0.0675(5) Uani 1 1 d . . . . .
C18 C 0.8318(2) 0.58419(18) 0.45183(16) 0.0750(5) Uani 1 1 d . . . . .
H18 H 0.8525 0.5068 0.4491 0.090 Uiso 1 1 calc R U . . .
C50 C 0.1796(2) 0.68134(18) 0.72080(16) 0.0746(5) Uani 1 1 d . . . . .
H50C H 0.1778 0.6503 0.6598 0.112 Uiso 1 1 calc R U . . .
H50A H 0.2148 0.6238 0.7656 0.112 Uiso 1 1 calc R U . . .
H50B H 0.0892 0.7105 0.7440 0.112 Uiso 1 1 calc R U . . .
C10 C 1.0231(2) 1.14854(17) 0.87470(15) 0.0708(5) Uani 1 1 d . . . . .
H10A H 1.1197 1.1454 0.8557 0.085 Uiso 1 1 calc R U . . .
H10B H 1.0114 1.1342 0.9437 0.085 Uiso 1 1 calc R U . . .
C51 C 0.2193(2) 0.8036(2) 0.88754(15) 0.0803(6) Uani 1 1 d . . . . .
H51C H 0.1654 0.7436 0.8829 0.121 Uiso 1 1 calc R U . . .
H51A H 0.2870 0.7803 0.9312 0.121 Uiso 1 1 calc R U . . .
H51B H 0.1619 0.8681 0.9106 0.121 Uiso 1 1 calc R U . . .
C11 C 0.9558(2) 1.26549(17) 0.84929(15) 0.0708(5) Uani 1 1 d . . . . .
H11A H 0.9670 1.2792 0.7802 0.085 Uiso 1 1 calc R U . . .
H11B H 0.8593 1.2682 0.8684 0.085 Uiso 1 1 calc R U . . .
C17 C 0.7960(2) 0.64798(19) 0.37123(15) 0.0745(5) Uani 1 1 d . . . . .
H17 H 0.7922 0.6142 0.3141 0.089 Uiso 1 1 calc R U . . .
C12 C 1.0104(3) 1.3587(2) 0.89514(18) 0.0836(6) Uani 1 1 d . . . . .
H12B H 1.0003 1.3450 0.9642 0.100 Uiso 1 1 calc R U . . .
H12A H 1.1067 1.3572 0.8753 0.100 Uiso 1 1 calc R U . . .
C13 C 0.9404(4) 1.4732(2) 0.8696(3) 0.1165(10) Uani 1 1 d . . . . .
H13B H 0.9792 1.5286 0.9007 0.175 Uiso 1 1 calc R U . . .
H13C H 0.9518 1.4881 0.8014 0.175 Uiso 1 1 calc R U . . .
H13A H 0.8454 1.4759 0.8905 0.175 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
C36 C35 1.396(3) . ?
C36 C37 1.407(3) . ?
C36 C44 1.498(2) . ?
C41 C42 1.517(3) . ?
C41 C40 1.518(3) . ?
C41 H41B 0.9700 . ?
C41 H41A 0.9700 . ?
C40 C32 1.500(3) . ?
C40 H40B 0.9700 . ?
C40 H40A 0.9700 . ?
C35 C34 1.381(2) . ?
C35 H35 0.9300 . ?
C20 C7 1.510(3) . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20A 0.9600 . ?
C42 C43 1.503(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C47 C48 1.371(3) . ?
C47 C46 1.379(3) . ?
C47 H47 0.9300 . ?
C21 C8 1.506(3) . ?
C21 H21A 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21B 0.9600 . ?
C45 C46 1.385(3) . ?
C45 C44 1.387(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 C49 1.384(3) . ?
C48 H48 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 C38 1.394(3) . ?
C39 C34 1.404(3) . ?
C39 C31 1.468(3) . ?
C9 C8 1.392(3) . ?
C9 C4 1.405(2) . ?
C9 C1 1.470(3) . ?
C5 C4 1.373(2) . ?
C5 C6 1.401(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.415(2) . ?
C6 C14 1.492(2) . ?
C37 C38 1.404(3) . ?
C37 C50 1.520(3) . ?
C34 C33 1.506(3) . ?
C33 C32 1.506(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C7 C8 1.408(3) . ?
C14 C15 1.386(3) . ?
C14 C19 1.397(3) . ?
C4 C3 1.503(3) . ?
C44 C49 1.385(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.384(3) . ?
C19 H19 0.9300 . ?
C38 C51 1.508(3) . ?
C3 C2 1.508(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 C2 1.333(3) . ?
C1 H1 0.9300 . ?
C49 H49 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C2 C10 1.494(3) . ?
C31 C32 1.329(3) . ?
C31 H31 0.9300 . ?
C18 C17 1.374(3) . ?
C18 H18 0.9300 . ?
C50 H50C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C10 C11 1.516(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C51 H51C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C11 C12 1.511(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17 0.9300 . ?
C12 C13 1.502(4) . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13A 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
C35 C36 C37 120.24(16) . . ?
C35 C36 C44 118.29(15) . . ?
C37 C36 C44 121.46(16) . . ?
C42 C41 C40 114.15(17) . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
H41B C41 H41A 107.6 . . ?
C32 C40 C41 112.60(16) . . ?
C32 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C32 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
H40B C40 H40A 107.8 . . ?
C34 C35 C36 120.10(16) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C7 C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C43 C42 C41 112.9(2) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C48 C47 C46 119.73(19) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C47 C48 C49 120.5(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C39 C34 121.26(16) . . ?
C38 C39 C31 131.60(17) . . ?
C34 C39 C31 107.14(16) . . ?
C8 C9 C4 120.88(17) . . ?
C8 C9 C1 132.07(16) . . ?
C4 C9 C1 107.04(16) . . ?
C4 C5 C6 120.47(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.71(16) . . ?
C5 C6 C14 117.28(14) . . ?
C7 C6 C14 123.00(15) . . ?
C38 C37 C36 120.00(17) . . ?
C38 C37 C50 119.47(17) . . ?
C36 C37 C50 120.52(17) . . ?
C35 C34 C39 119.73(16) . . ?
C35 C34 C33 131.36(17) . . ?
C39 C34 C33 108.90(15) . . ?
C32 C33 C34 103.07(16) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C8 C7 C6 119.70(16) . . ?
C8 C7 C20 119.10(16) . . ?
C6 C7 C20 121.13(17) . . ?
C15 C14 C19 117.59(17) . . ?
C15 C14 C6 120.64(15) . . ?
C19 C14 C6 121.69(17) . . ?
C9 C8 C7 119.16(16) . . ?
C9 C8 C21 119.85(17) . . ?
C7 C8 C21 120.99(17) . . ?
C5 C4 C9 120.05(16) . . ?
C5 C4 C3 130.92(16) . . ?
C9 C4 C3 109.02(15) . . ?
C49 C44 C45 118.25(18) . . ?
C49 C44 C36 120.58(17) . . ?
C45 C44 C36 121.17(16) . . ?
C16 C15 C14 121.29(18) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C39 C38 C37 118.68(17) . . ?
C39 C38 C51 120.11(18) . . ?
C37 C38 C51 121.21(18) . . ?
C4 C3 C2 103.20(15) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C2 C1 C9 110.89(16) . . ?
C2 C1 H1 124.6 . . ?
C9 C1 H1 124.6 . . ?
C48 C49 C44 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C15 C16 C17 120.40(19) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C1 C2 C10 127.41(19) . . ?
C1 C2 C3 109.80(17) . . ?
C10 C2 C3 122.76(18) . . ?
C32 C31 C39 110.88(18) . . ?
C32 C31 H31 124.6 . . ?
C39 C31 H31 124.6 . . ?
C31 C32 C40 126.7(2) . . ?
C31 C32 C33 110.00(17) . . ?
C40 C32 C33 123.2(2) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C37 C50 H50C 109.5 . . ?
C37 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
C37 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C2 C10 C11 113.27(16) . . ?
C2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C38 C51 H51C 109.5 . . ?
C38 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
C38 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C12 C11 C10 114.62(18) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C18 C17 C16 119.21(19) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C13 C12 C11 113.3(2) . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
H12B C12 H12A 107.7 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 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
C42 C41 C40 C32 179.67(19) . . . . ?
C37 C36 C35 C34 -0.7(3) . . . . ?
C44 C36 C35 C34 -179.69(16) . . . . ?
C40 C41 C42 C43 179.8(2) . . . . ?
C48 C47 C46 C45 0.6(4) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C4 C5 C6 C7 2.2(3) . . . . ?
C4 C5 C6 C14 -176.77(15) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C44 C36 C37 C38 178.85(16) . . . . ?
C35 C36 C37 C50 -178.64(17) . . . . ?
C44 C36 C37 C50 0.3(3) . . . . ?
C36 C35 C34 C39 0.8(3) . . . . ?
C36 C35 C34 C33 179.17(18) . . . . ?
C38 C39 C34 C35 0.0(3) . . . . ?
C31 C39 C34 C35 179.74(16) . . . . ?
C38 C39 C34 C33 -178.70(16) . . . . ?
C31 C39 C34 C33 1.0(2) . . . . ?
C35 C34 C33 C32 -179.84(18) . . . . ?
C39 C34 C33 C32 -1.29(19) . . . . ?
C5 C6 C7 C8 -2.1(2) . . . . ?
C14 C6 C7 C8 176.86(15) . . . . ?
C5 C6 C7 C20 175.03(16) . . . . ?
C14 C6 C7 C20 -6.0(3) . . . . ?
C5 C6 C14 C15 -50.5(2) . . . . ?
C7 C6 C14 C15 130.54(18) . . . . ?
C5 C6 C14 C19 126.43(18) . . . . ?
C7 C6 C14 C19 -52.5(2) . . . . ?
C4 C9 C8 C7 0.2(3) . . . . ?
C1 C9 C8 C7 178.58(17) . . . . ?
C4 C9 C8 C21 -179.04(17) . . . . ?
C1 C9 C8 C21 -0.6(3) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C20 C7 C8 C9 -176.28(16) . . . . ?
C6 C7 C8 C21 -179.91(17) . . . . ?
C20 C7 C8 C21 2.9(3) . . . . ?
C6 C5 C4 C9 -1.2(3) . . . . ?
C6 C5 C4 C3 177.97(17) . . . . ?
C8 C9 C4 C5 0.0(3) . . . . ?
C1 C9 C4 C5 -178.81(16) . . . . ?
C8 C9 C4 C3 -179.35(16) . . . . ?
C1 C9 C4 C3 1.88(19) . . . . ?
C46 C45 C44 C49 -0.7(3) . . . . ?
C46 C45 C44 C36 179.6(2) . . . . ?
C35 C36 C44 C49 64.8(2) . . . . ?
C37 C36 C44 C49 -114.2(2) . . . . ?
C35 C36 C44 C45 -115.6(2) . . . . ?
C37 C36 C44 C45 65.5(3) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
C6 C14 C15 C16 177.33(16) . . . . ?
C15 C14 C19 C18 -0.9(3) . . . . ?
C6 C14 C19 C18 -177.91(17) . . . . ?
C34 C39 C38 C37 -0.8(3) . . . . ?
C31 C39 C38 C37 179.55(18) . . . . ?
C34 C39 C38 C51 178.28(17) . . . . ?
C31 C39 C38 C51 -1.3(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C50 C37 C38 C39 179.43(17) . . . . ?
C36 C37 C38 C51 -178.27(17) . . . . ?
C50 C37 C38 C51 0.3(3) . . . . ?
C5 C4 C3 C2 178.85(18) . . . . ?
C9 C4 C3 C2 -1.94(19) . . . . ?
C8 C9 C1 C2 -179.65(18) . . . . ?
C4 C9 C1 C2 -1.1(2) . . . . ?
C47 C48 C49 C44 0.6(3) . . . . ?
C45 C44 C49 C48 0.3(3) . . . . ?
C36 C44 C49 C48 179.95(19) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C9 C1 C2 C10 178.19(17) . . . . ?
C9 C1 C2 C3 -0.2(2) . . . . ?
C4 C3 C2 C1 1.3(2) . . . . ?
C4 C3 C2 C10 -177.19(17) . . . . ?
C38 C39 C31 C32 179.39(19) . . . . ?
C34 C39 C31 C32 -0.3(2) . . . . ?
C39 C31 C32 C40 177.20(18) . . . . ?
C39 C31 C32 C33 -0.6(2) . . . . ?
C41 C40 C32 C31 -89.5(3) . . . . ?
C41 C40 C32 C33 88.1(2) . . . . ?
C34 C33 C32 C31 1.1(2) . . . . ?
C34 C33 C32 C40 -176.74(17) . . . . ?
C14 C19 C18 C17 0.7(3) . . . . ?
C1 C2 C10 C11 -107.4(2) . . . . ?
C3 C2 C10 C11 70.8(3) . . . . ?
C2 C10 C11 C12 -179.72(19) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C10 C11 C12 C13 -179.2(2) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.036

_shelxl_version_number           2014-3

