# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s22uh31
_database_code_depnum_ccdc_archive 'CCDC 2281041'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-07-02 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         'C60 H78 Na2 O6'
_chemical_formula_sum            'C60 H78 Na2 O6'
_chemical_formula_weight         941.20

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'
Na Na 0.1353 0.1239 '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                   11.56222(7)
_cell_length_b                   12.72345(7)
_cell_length_c                   18.05699(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.4414(5)
_cell_angle_gamma                90
_cell_volume                     2651.60(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37614
_cell_measurement_theta_min      5.1710
_cell_measurement_theta_max      72.8670

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.613
_exptl_crystal_size_mid          0.582
_exptl_crystal_size_min          0.344
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_T_min  0.70894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.662
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            57489
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.253
_diffrn_reflns_theta_max         72.894
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5290
_reflns_number_gt                5091
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 one THF ligand is disordered over two sites in the ratio 43:57
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+1.0282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5290
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Na Na 0.52949(5) 0.69737(4) 0.47766(3) 0.03729(15) Uani 1 1 d . . . . .
C1 C 0.53073(10) 0.50573(9) 0.53570(6) 0.0227(2) Uani 1 1 d . . . . .
C2 C 0.44754(10) 0.49930(9) 0.59229(6) 0.0236(2) Uani 1 1 d . . . . .
C3 C 0.45945(10) 0.53107(9) 0.67017(6) 0.0237(2) Uani 1 1 d . . . . .
C4 C 0.54981(10) 0.59623(10) 0.69839(7) 0.0273(3) Uani 1 1 d . . . . .
H4 H 0.610448 0.614073 0.667437 0.033 Uiso 1 1 calc R U . . .
C5 C 0.55285(11) 0.63522(11) 0.77024(7) 0.0326(3) Uani 1 1 d . . . . .
H5 H 0.615507 0.679075 0.787116 0.039 Uiso 1 1 calc R U . . .
C6 C 0.46671(11) 0.61189(11) 0.81829(7) 0.0332(3) Uani 1 1 d . . . . .
C7 C 0.46815(15) 0.65777(15) 0.89551(8) 0.0490(4) Uani 1 1 d . . . . .
H7A H 0.517904 0.720177 0.898234 0.074 Uiso 1 1 calc R U . . .
H7B H 0.498259 0.605416 0.931511 0.074 Uiso 1 1 calc R U . . .
H7C H 0.389216 0.677488 0.906869 0.074 Uiso 1 1 calc R U . . .
C8 C 0.37853(11) 0.54504(11) 0.79177(7) 0.0324(3) Uani 1 1 d . . . . .
H8 H 0.319265 0.526112 0.823479 0.039 Uiso 1 1 calc R U . . .
C9 C 0.37499(11) 0.50533(10) 0.72016(7) 0.0289(3) Uani 1 1 d . . . . .
H9 H 0.313668 0.459336 0.704336 0.035 Uiso 1 1 calc R U . . .
C10 C 0.33907(10) 0.47999(9) 0.55418(6) 0.0250(2) Uani 1 1 d . . . . .
H10 H 0.269008 0.468677 0.577930 0.030 Uiso 1 1 calc R U . . .
C11 C 0.34784(10) 0.47962(9) 0.47624(6) 0.0236(2) Uani 1 1 d . . . . .
C12 C 0.24755(10) 0.49457(9) 0.42434(6) 0.0231(2) Uani 1 1 d . . . . .
C13 C 0.25533(10) 0.55221(9) 0.35848(6) 0.0256(2) Uani 1 1 d . . . . .
H13 H 0.329313 0.573744 0.343966 0.031 Uiso 1 1 calc R U . . .
C14 C 0.15749(10) 0.57838(10) 0.31418(7) 0.0296(3) Uani 1 1 d . . . . .
H14 H 0.166065 0.617425 0.270005 0.036 Uiso 1 1 calc R U . . .
C15 C 0.04696(10) 0.54888(11) 0.33282(7) 0.0310(3) Uani 1 1 d . . . . .
C16 C -0.05906(12) 0.58186(14) 0.28589(9) 0.0463(4) Uani 1 1 d . . . . .
H16A H -0.035759 0.625872 0.244812 0.069 Uiso 1 1 calc R U . . .
H16B H -0.110916 0.621847 0.316348 0.069 Uiso 1 1 calc R U . . .
H16C H -0.099437 0.519297 0.266002 0.069 Uiso 1 1 calc R U . . .
C17 C 0.03862(10) 0.48934(11) 0.39691(7) 0.0302(3) Uani 1 1 d . . . . .
H17 H -0.035532 0.466998 0.410608 0.036 Uiso 1 1 calc R U . . .
C18 C 0.13578(10) 0.46189(10) 0.44115(7) 0.0272(3) Uani 1 1 d . . . . .
H18 H 0.126839 0.419934 0.483946 0.033 Uiso 1 1 calc R U . . .
O1 O 0.36712(10) 0.78241(9) 0.52448(6) 0.0475(3) Uani 1 1 d . . . . .
C21 C 0.37850(14) 0.81386(14) 0.60102(8) 0.0470(4) Uani 1 1 d . . . . .
H21A H 0.383723 0.891338 0.605037 0.056 Uiso 1 1 calc R U . . .
H21B H 0.449118 0.782766 0.625835 0.056 Uiso 1 1 calc R U . . .
C22 C 0.27166(15) 0.77424(14) 0.63621(8) 0.0478(4) Uani 1 1 d . . . . .
H22A H 0.250226 0.820643 0.677216 0.057 Uiso 1 1 calc R U . . .
H22B H 0.282903 0.701775 0.655270 0.057 Uiso 1 1 calc R U . . .
C23 C 0.18090(15) 0.77774(14) 0.57162(9) 0.0500(4) Uani 1 1 d . . . . .
H23A H 0.117285 0.727347 0.578762 0.060 Uiso 1 1 calc R U . . .
H23B H 0.148157 0.849198 0.564674 0.060 Uiso 1 1 calc R U . . .
C24 C 0.25078(15) 0.74625(13) 0.50731(9) 0.0489(4) Uani 1 1 d . . . . .
H24A H 0.249640 0.668963 0.500995 0.059 Uiso 1 1 calc R U . . .
H24B H 0.218474 0.779038 0.460837 0.059 Uiso 1 1 calc R U . . .
O2 O 0.65926(11) 0.81620(9) 0.53517(7) 0.0545(3) Uani 1 1 d . . . . .
C25 C 0.6407(11) 0.9239(10) 0.5258(7) 0.058(2) Uani 0.430(13) 1 d . . P A 1
H25A H 0.588399 0.951746 0.562594 0.070 Uiso 0.430(13) 1 calc R U P A 1
H25B H 0.608320 0.940367 0.475183 0.070 Uiso 0.430(13) 1 calc R U P A 1
C26 C 0.7678(12) 0.9682(7) 0.5396(6) 0.047(3) Uani 0.430(13) 1 d . . P A 1
H26A H 0.815040 0.956364 0.496438 0.057 Uiso 0.430(13) 1 calc R U P A 1
H26B H 0.768031 1.043951 0.552238 0.057 Uiso 0.430(13) 1 calc R U P A 1
C27 C 0.8069(13) 0.9029(10) 0.6035(9) 0.079(3) Uani 0.430(13) 1 d . . P A 1
H27A H 0.892514 0.899505 0.609080 0.095 Uiso 0.430(13) 1 calc R U P A 1
H27B H 0.776819 0.929835 0.650033 0.095 Uiso 0.430(13) 1 calc R U P A 1
C28 C 0.7572(13) 0.8003(10) 0.5838(8) 0.082(3) Uani 0.430(13) 1 d . . P A 1
H28A H 0.814841 0.756726 0.559529 0.098 Uiso 0.430(13) 1 calc R U P A 1
H28B H 0.734737 0.763372 0.629009 0.098 Uiso 0.430(13) 1 calc R U P A 1
C25A C 0.6748(8) 0.9254(8) 0.5114(6) 0.063(2) Uani 0.570(13) 1 d . . P A 2
H25C H 0.685490 0.928193 0.457410 0.075 Uiso 0.570(13) 1 calc R U P A 2
H25D H 0.605944 0.967888 0.521840 0.075 Uiso 0.570(13) 1 calc R U P A 2
C26A C 0.7779(13) 0.9665(9) 0.5530(7) 0.087(3) Uani 0.570(13) 1 d . . P A 2
H26C H 0.755731 1.019372 0.589738 0.105 Uiso 0.570(13) 1 calc R U P A 2
H26D H 0.831102 0.999725 0.518964 0.105 Uiso 0.570(13) 1 calc R U P A 2
C27A C 0.8342(7) 0.8743(7) 0.5908(5) 0.0553(16) Uani 0.570(13) 1 d . . P A 2
H27C H 0.871628 0.894253 0.639568 0.066 Uiso 0.570(13) 1 calc R U P A 2
H27D H 0.892591 0.842043 0.560031 0.066 Uiso 0.570(13) 1 calc R U P A 2
C28A C 0.7319(7) 0.8004(6) 0.5999(3) 0.0395(11) Uani 0.570(13) 1 d . . P A 2
H28C H 0.758214 0.726470 0.603561 0.047 Uiso 0.570(13) 1 calc R U P A 2
H28D H 0.691045 0.818391 0.644807 0.047 Uiso 0.570(13) 1 calc R U P A 2
O3 O 0.51533(12) 0.79736(10) 0.37025(6) 0.0573(3) Uani 1 1 d . . . . .
C29 C 0.58977(16) 0.78070(17) 0.31154(10) 0.0580(4) Uani 1 1 d . . . . .
H29A H 0.637946 0.717312 0.321329 0.070 Uiso 1 1 calc R U . . .
H29B H 0.641691 0.841849 0.306589 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5142(2) 0.76669(18) 0.24267(10) 0.0703(6) Uani 1 1 d . . . . .
H30A H 0.514301 0.692366 0.226444 0.084 Uiso 1 1 calc R U . . .
H30B H 0.541552 0.811083 0.202221 0.084 Uiso 1 1 calc R U . . .
C31 C 0.39487(16) 0.79945(15) 0.26192(11) 0.0582(5) Uani 1 1 d . . . . .
H31A H 0.361006 0.850532 0.225380 0.070 Uiso 1 1 calc R U . . .
H31B H 0.342689 0.737972 0.264014 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4149(2) 0.84852(18) 0.33621(11) 0.0705(6) Uani 1 1 d . . . . .
H32A H 0.428766 0.924933 0.331416 0.085 Uiso 1 1 calc R U . . .
H32B H 0.346955 0.837846 0.366227 0.085 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
Na O3 2.3172(12) . ?
Na O2 2.3299(13) . ?
Na O1 2.3665(12) . ?
Na C1 2.6537(12) . ?
Na C1 2.6834(13) 3_666 ?
Na C11 2.7630(13) 3_666 ?
Na C10 2.7997(13) 3_666 ?
Na C2 2.8228(13) 3_666 ?
C1 C1 1.442(2) 3_666 ?
C1 C11 1.4453(16) 3_666 ?
C1 C2 1.4471(16) . ?
C2 C10 1.4153(16) . ?
C2 C3 1.4618(16) . ?
C3 C4 1.4052(17) . ?
C3 C9 1.4075(16) . ?
C4 C5 1.3875(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3916(18) . ?
C5 H5 0.9500 . ?
C6 C8 1.3907(19) . ?
C6 C7 1.5107(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.3866(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.4171(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.4589(16) . ?
C12 C13 1.4046(16) . ?
C12 C18 1.4079(16) . ?
C13 C14 1.3863(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3925(18) . ?
C14 H14 0.9500 . ?
C15 C17 1.3913(19) . ?
C15 C16 1.5074(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.3836(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1 C21 1.4372(18) . ?
O1 C24 1.438(2) . ?
C21 C22 1.509(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O2 C25 1.395(13) . ?
O2 C28 1.405(13) . ?
O2 C28A 1.412(8) . ?
O2 C25A 1.469(11) . ?
C25 C26 1.580(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.471(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.461(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C25A C26A 1.466(17) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.487(15) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.527(11) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
O3 C29 1.421(2) . ?
O3 C32 1.437(2) . ?
C29 C30 1.487(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.502(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.485(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
O3 Na O2 91.61(5) . . ?
O3 Na O1 91.74(5) . . ?
O2 Na O1 92.73(5) . . ?
O3 Na C1 146.46(5) . . ?
O2 Na C1 115.60(4) . . ?
O1 Na C1 105.34(4) . . ?
O3 Na C1 116.65(5) . 3_666 ?
O2 Na C1 145.25(4) . 3_666 ?
O1 Na C1 105.39(4) . 3_666 ?
C1 Na C1 31.34(4) . 3_666 ?
O3 Na C11 135.14(4) . 3_666 ?
O2 Na C11 95.13(4) . 3_666 ?
O1 Na C11 131.98(4) . 3_666 ?
C1 Na C11 30.87(3) . 3_666 ?
C1 Na C11 50.80(3) 3_666 3_666 ?
O3 Na C10 106.41(4) . 3_666 ?
O2 Na C10 105.76(4) . 3_666 ?
O1 Na C10 153.38(4) . 3_666 ?
C1 Na C10 49.48(3) . 3_666 ?
C1 Na C10 49.19(3) 3_666 3_666 ?
C11 Na C10 29.51(3) 3_666 3_666 ?
O3 Na C2 96.66(4) . 3_666 ?
O2 Na C2 134.37(5) . 3_666 ?
O1 Na C2 131.54(4) . 3_666 ?
C1 Na C2 50.49(3) . 3_666 ?
C1 Na C2 30.34(3) 3_666 3_666 ?
C11 Na C2 49.60(3) 3_666 3_666 ?
C10 Na C2 29.16(3) 3_666 3_666 ?
C1 C1 C11 108.10(12) 3_666 3_666 ?
C1 C1 C2 108.24(12) 3_666 . ?
C11 C1 C2 143.66(10) 3_666 . ?
C1 C1 Na 75.47(9) 3_666 . ?
C11 C1 Na 78.75(7) 3_666 . ?
C2 C1 Na 110.04(8) . . ?
C1 C1 Na 73.20(9) 3_666 3_666 ?
C11 C1 Na 111.10(8) 3_666 3_666 ?
C2 C1 Na 80.17(7) . 3_666 ?
Na C1 Na 148.66(4) . 3_666 ?
C10 C2 C1 105.88(10) . . ?
C10 C2 C3 123.04(10) . . ?
C1 C2 C3 129.46(10) . . ?
C10 C2 Na 74.51(7) . 3_666 ?
C1 C2 Na 69.50(6) . 3_666 ?
C3 C2 Na 132.04(8) . 3_666 ?
C4 C3 C9 115.73(11) . . ?
C4 C3 C2 122.48(10) . . ?
C9 C3 C2 121.58(11) . . ?
C5 C4 C3 121.77(11) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 121.86(12) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C8 C6 C5 116.94(11) . . ?
C8 C6 C7 121.43(12) . . ?
C5 C6 C7 121.62(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 121.60(11) . . ?
C9 C8 H8 119.2 . . ?
C6 C8 H8 119.2 . . ?
C8 C9 C3 122.04(12) . . ?
C8 C9 H9 119.0 . . ?
C3 C9 H9 119.0 . . ?
C2 C10 C11 111.67(10) . . ?
C2 C10 Na 76.33(7) . 3_666 ?
C11 C10 Na 73.81(7) . 3_666 ?
C2 C10 H10 124.2 . . ?
C11 C10 H10 124.2 . . ?
Na C10 H10 117.3 3_666 . ?
C10 C11 C1 106.02(10) . 3_666 ?
C10 C11 C12 122.41(10) . . ?
C1 C11 C12 128.98(10) 3_666 . ?
C10 C11 Na 76.68(7) . 3_666 ?
C1 C11 Na 70.39(6) 3_666 3_666 ?
C12 C11 Na 132.35(8) . 3_666 ?
C13 C12 C18 116.29(10) . . ?
C13 C12 C11 121.54(10) . . ?
C18 C12 C11 121.84(10) . . ?
C14 C13 C12 121.50(11) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.65(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C17 C15 C14 117.27(11) . . ?
C17 C15 C16 121.64(12) . . ?
C14 C15 C16 121.08(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 121.55(11) . . ?
C18 C17 H17 119.2 . . ?
C15 C17 H17 119.2 . . ?
C17 C18 C12 121.67(11) . . ?
C17 C18 H18 119.2 . . ?
C12 C18 H18 119.2 . . ?
C21 O1 C24 109.09(12) . . ?
C21 O1 Na 116.23(9) . . ?
C24 O1 Na 121.92(9) . . ?
O1 C21 C22 106.37(13) . . ?
O1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 102.22(12) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 101.87(14) . . ?
C24 C23 H23A 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
O1 C24 C23 106.65(13) . . ?
O1 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O1 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C25 O2 C28 109.2(8) . . ?
C28A O2 C25A 107.4(5) . . ?
C25 O2 Na 119.5(5) . . ?
C28 O2 Na 131.2(5) . . ?
C28A O2 Na 127.7(3) . . ?
C25A O2 Na 124.8(4) . . ?
O2 C25 C26 101.4(9) . . ?
O2 C25 H25A 111.5 . . ?
C26 C25 H25A 111.5 . . ?
O2 C25 H25B 111.5 . . ?
C26 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
C27 C26 C25 99.2(10) . . ?
C27 C26 H26A 111.9 . . ?
C25 C26 H26A 111.9 . . ?
C27 C26 H26B 111.9 . . ?
C25 C26 H26B 111.9 . . ?
H26A C26 H26B 109.6 . . ?
C28 C27 C26 102.5(11) . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
O2 C28 C27 108.3(10) . . ?
O2 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O2 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C26A C25A O2 107.3(8) . . ?
C26A C25A H25C 110.3 . . ?
O2 C25A H25C 110.3 . . ?
C26A C25A H25D 110.3 . . ?
O2 C25A H25D 110.3 . . ?
H25C C25A H25D 108.5 . . ?
C25A C26A C27A 105.9(9) . . ?
C25A C26A H26C 110.5 . . ?
C27A C26A H26C 110.5 . . ?
C25A C26A H26D 110.5 . . ?
C27A C26A H26D 110.5 . . ?
H26C C26A H26D 108.7 . . ?
C26A C27A C28A 102.4(8) . . ?
C26A C27A H27C 111.3 . . ?
C28A C27A H27C 111.3 . . ?
C26A C27A H27D 111.3 . . ?
C28A C27A H27D 111.3 . . ?
H27C C27A H27D 109.2 . . ?
O2 C28A C27A 104.5(5) . . ?
O2 C28A H28C 110.9 . . ?
C27A C28A H28C 110.9 . . ?
O2 C28A H28D 110.9 . . ?
C27A C28A H28D 110.9 . . ?
H28C C28A H28D 108.9 . . ?
C29 O3 C32 105.00(13) . . ?
C29 O3 Na 121.81(10) . . ?
C32 O3 Na 128.42(11) . . ?
O3 C29 C30 106.86(15) . . ?
O3 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O3 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 105.96(15) . . ?
C29 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 103.32(16) . . ?
C32 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
O3 C32 C31 105.90(15) . . ?
O3 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O3 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?

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
C1 C1 C2 C10 2.28(15) 3_666 . . . ?
C11 C1 C2 C10 -178.63(15) 3_666 . . . ?
Na C1 C2 C10 83.01(10) . . . . ?
Na C1 C2 C10 -66.25(8) 3_666 . . . ?
C1 C1 C2 C3 -163.29(12) 3_666 . . . ?
C11 C1 C2 C3 15.8(3) 3_666 . . . ?
Na C1 C2 C3 -82.56(13) . . . . ?
Na C1 C2 C3 128.18(12) 3_666 . . . ?
C1 C1 C2 Na 68.53(11) 3_666 . . 3_666 ?
C11 C1 C2 Na -112.38(18) 3_666 . . 3_666 ?
Na C1 C2 Na 149.26(6) . . . 3_666 ?
C10 C2 C3 C4 -148.62(12) . . . . ?
C1 C2 C3 C4 14.76(19) . . . . ?
Na C2 C3 C4 112.30(12) 3_666 . . . ?
C10 C2 C3 C9 25.83(18) . . . . ?
C1 C2 C3 C9 -170.79(12) . . . . ?
Na C2 C3 C9 -73.24(14) 3_666 . . . ?
C9 C3 C4 C5 -2.06(18) . . . . ?
C2 C3 C4 C5 172.69(11) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C8 1.7(2) . . . . ?
C4 C5 C6 C7 -177.71(13) . . . . ?
C5 C6 C8 C9 -1.5(2) . . . . ?
C7 C6 C8 C9 177.99(14) . . . . ?
C6 C8 C9 C3 -0.6(2) . . . . ?
C4 C3 C9 C8 2.34(18) . . . . ?
C2 C3 C9 C8 -172.46(12) . . . . ?
C1 C2 C10 C11 -3.26(14) . . . . ?
C3 C2 C10 C11 163.47(11) . . . . ?
Na C2 C10 C11 -66.09(9) 3_666 . . . ?
C1 C2 C10 Na 62.82(8) . . . 3_666 ?
C3 C2 C10 Na -130.45(11) . . . 3_666 ?
C2 C10 C11 C1 2.92(14) . . . 3_666 ?
Na C10 C11 C1 -64.73(8) 3_666 . . 3_666 ?
C2 C10 C11 C12 -160.30(11) . . . . ?
Na C10 C11 C12 132.04(11) 3_666 . . . ?
C2 C10 C11 Na 67.66(9) . . . 3_666 ?
C10 C11 C12 C13 142.49(12) . . . . ?
C1 C11 C12 C13 -16.60(19) 3_666 . . . ?
Na C11 C12 C13 -115.42(11) 3_666 . . . ?
C10 C11 C12 C18 -30.63(18) . . . . ?
C1 C11 C12 C18 170.27(12) 3_666 . . . ?
Na C11 C12 C18 71.45(15) 3_666 . . . ?
C18 C12 C13 C14 2.25(17) . . . . ?
C11 C12 C13 C14 -171.24(11) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C17 -1.71(19) . . . . ?
C13 C14 C15 C16 177.33(13) . . . . ?
C14 C15 C17 C18 1.07(19) . . . . ?
C16 C15 C17 C18 -177.97(13) . . . . ?
C15 C17 C18 C12 1.29(19) . . . . ?
C13 C12 C18 C17 -2.89(18) . . . . ?
C11 C12 C18 C17 170.58(11) . . . . ?
C24 O1 C21 C22 11.98(17) . . . . ?
Na O1 C21 C22 -130.59(11) . . . . ?
O1 C21 C22 C23 -30.55(17) . . . . ?
C21 C22 C23 C24 36.50(16) . . . . ?
C21 O1 C24 C23 11.98(17) . . . . ?
Na O1 C24 C23 152.02(10) . . . . ?
C22 C23 C24 O1 -30.49(16) . . . . ?
C28 O2 C25 C26 27.8(9) . . . . ?
Na O2 C25 C26 -155.0(5) . . . . ?
O2 C25 C26 C27 -42.0(11) . . . . ?
C25 C26 C27 C28 39.8(16) . . . . ?
C25 O2 C28 C27 -3.0(15) . . . . ?
Na O2 C28 C27 -179.7(9) . . . . ?
C26 C27 C28 O2 -25.4(19) . . . . ?
C28A O2 C25A C26A 13.1(9) . . . . ?
Na O2 C25A C26A -169.8(6) . . . . ?
O2 C25A C26A C27A 10.1(12) . . . . ?
C25A C26A C27A C28A -27.3(11) . . . . ?
C25A O2 C28A C27A -30.2(6) . . . . ?
Na O2 C28A C27A 152.8(4) . . . . ?
C26A C27A C28A O2 35.6(8) . . . . ?
C32 O3 C29 C30 -30.4(2) . . . . ?
Na O3 C29 C30 127.03(14) . . . . ?
O3 C29 C30 C31 12.1(2) . . . . ?
C29 C30 C31 C32 10.2(2) . . . . ?
C29 O3 C32 C31 37.3(2) . . . . ?
Na O3 C32 C31 -118.05(13) . . . . ?
C30 C31 C32 O3 -28.8(2) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_s22uh17
_database_code_depnum_ccdc_archive 'CCDC 2281044'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-07-02 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         'C30 H26'
_chemical_formula_sum            'C30 H26'
_chemical_formula_weight         386.51

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   24.0658(4)
_cell_length_b                   5.97950(10)
_cell_length_c                   30.3634(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.168(2)
_cell_angle_gamma                90
_cell_volume                     4127.10(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13181
_cell_measurement_theta_min      5.7050
_cell_measurement_theta_max      72.7950

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_T_min  0.74502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.697
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            40218
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.889
_diffrn_reflns_theta_max         73.028
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4115
_reflns_number_gt                3639
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0343P)²+3.4585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4115
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
C1 C 0.74218(5) 0.5486(2) 0.38147(4) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.77295(5) 0.6175(2) 0.35378(4) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.83161(6) 0.5524(2) 0.35082(5) 0.0236(3) Uani 1 1 d . . . . .
H3A H 0.826576 0.482553 0.320191 0.028 Uiso 1 1 calc R U . . .
H3B H 0.850665 0.442282 0.375501 0.028 Uiso 1 1 calc R U . . .
C4 C 0.87022(6) 0.7615(2) 0.35689(5) 0.0255(3) Uani 1 1 d . . . . .
H4A H 0.877893 0.823490 0.388569 0.031 Uiso 1 1 calc R U . . .
H4B H 0.908475 0.720730 0.353479 0.031 Uiso 1 1 calc R U . . .
C5 C 0.83992(6) 0.9378(2) 0.32061(5) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.834223 0.878089 0.289023 0.030 Uiso 1 1 calc R U . . .
H5B H 0.865374 1.071734 0.325139 0.030 Uiso 1 1 calc R U . . .
C6 C 0.78038(6) 1.0045(2) 0.32434(5) 0.0242(3) Uani 1 1 d . . . . .
H6A H 0.760636 1.109935 0.298865 0.029 Uiso 1 1 calc R U . . .
H6B H 0.786582 1.082523 0.354342 0.029 Uiso 1 1 calc R U . . .
C7 C 0.74062(5) 0.8013(2) 0.32143(4) 0.0197(3) Uani 1 1 d . . . . .
H7 H 0.727966 0.742868 0.288764 0.024 Uiso 1 1 calc R U . . .
C8 C 0.68417(5) 0.8501(2) 0.33488(4) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.690065 0.996504 0.351707 0.022 Uiso 1 1 calc R U . . .
C9 C 0.62993(5) 0.8704(2) 0.29202(4) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.62055(6) 1.0702(2) 0.26687(5) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.646492 1.192761 0.278028 0.031 Uiso 1 1 calc R U . . .
C11 C 0.57367(6) 1.0914(3) 0.22572(5) 0.0302(3) Uani 1 1 d . . . . .
H11 H 0.567936 1.227588 0.208710 0.036 Uiso 1 1 calc R U . . .
C12 C 0.53531(6) 0.9152(3) 0.20936(5) 0.0297(3) Uani 1 1 d . . . . .
H12 H 0.503291 0.930069 0.181134 0.036 Uiso 1 1 calc R U . . .
C13 C 0.54365(6) 0.7174(3) 0.23420(5) 0.0268(3) Uani 1 1 d . . . . .
H13 H 0.517170 0.596307 0.223140 0.032 Uiso 1 1 calc R U . . .
C14 C 0.59088(6) 0.6952(2) 0.27547(4) 0.0224(3) Uani 1 1 d . . . . .
H14 H 0.596359 0.558802 0.292401 0.027 Uiso 1 1 calc R U . . .
C15 C 0.68625(5) 0.6683(2) 0.36977(4) 0.0177(3) Uani 1 1 d . . . . .
C16 C 0.65463(5) 0.5827(2) 0.39594(4) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.59644(5) 0.6484(2) 0.39766(4) 0.0180(3) Uani 1 1 d . . . . .
C18 C 0.57142(6) 0.8556(2) 0.38095(4) 0.0221(3) Uani 1 1 d . . . . .
H18 H 0.592172 0.956927 0.367918 0.027 Uiso 1 1 calc R U . . .
C19 C 0.51669(6) 0.9153(2) 0.38315(5) 0.0248(3) Uani 1 1 d . . . . .
H19 H 0.500241 1.056403 0.371439 0.030 Uiso 1 1 calc R U . . .
C20 C 0.48580(6) 0.7708(3) 0.40230(5) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.448367 0.812238 0.403815 0.031 Uiso 1 1 calc R U . . .
C21 C 0.51009(6) 0.5654(3) 0.41918(5) 0.0251(3) Uani 1 1 d . . . . .
H21 H 0.489254 0.465624 0.432456 0.030 Uiso 1 1 calc R U . . .
C22 C 0.56469(6) 0.5041(2) 0.41684(4) 0.0211(3) Uani 1 1 d . . . . .
H22 H 0.580740 0.362336 0.428429 0.025 Uiso 1 1 calc R U . . .
C23 C 0.69123(6) 0.4063(2) 0.42526(4) 0.0200(3) Uani 1 1 d . . . . .
H23 H 0.679602 0.317711 0.446701 0.024 Uiso 1 1 calc R U . . .
C24 C 0.74391(6) 0.3858(2) 0.41783(4) 0.0190(3) Uani 1 1 d . . . . .
C25 C 0.79212(6) 0.2352(2) 0.44326(4) 0.0195(3) Uani 1 1 d . . . . .
C26 C 0.77952(6) 0.0218(2) 0.45637(4) 0.0220(3) Uani 1 1 d . . . . .
H26 H 0.739811 -0.026984 0.447731 0.026 Uiso 1 1 calc R U . . .
C27 C 0.82426(7) -0.1193(2) 0.48181(5) 0.0276(3) Uani 1 1 d . . . . .
H27 H 0.814882 -0.262466 0.490963 0.033 Uiso 1 1 calc R U . . .
C28 C 0.88246(7) -0.0532(3) 0.49397(5) 0.0294(3) Uani 1 1 d . . . . .
H28 H 0.913036 -0.151379 0.510957 0.035 Uiso 1 1 calc R U . . .
C29 C 0.89577(6) 0.1572(3) 0.48116(5) 0.0273(3) Uani 1 1 d . . . . .
H29 H 0.935654 0.203269 0.489335 0.033 Uiso 1 1 calc R U . . .
C30 C 0.85117(6) 0.3011(2) 0.45646(4) 0.0226(3) Uani 1 1 d . . . . .
H30 H 0.860825 0.446130 0.448417 0.027 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
C1 C2 1.3543(18) . ?
C1 C15 1.4614(17) . ?
C1 C24 1.4623(18) . ?
C2 C3 1.4952(17) . ?
C2 C7 1.5083(18) . ?
C3 C4 1.5322(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.526(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5269(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5314(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5691(17) . ?
C7 H7 1.0000 . ?
C8 C15 1.5072(17) . ?
C8 C9 1.5156(17) . ?
C8 H8 1.0000 . ?
C9 C14 1.3868(19) . ?
C9 C10 1.3958(19) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3945(18) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3671(18) . ?
C16 C23 1.4717(17) . ?
C16 C17 1.4718(17) . ?
C17 C18 1.3982(19) . ?
C17 C22 1.3999(18) . ?
C18 C19 1.3873(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3881(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.3642(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.4714(17) . ?
C25 C26 1.3995(19) . ?
C25 C30 1.4005(18) . ?
C26 C27 1.3861(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3880(19) . ?
C29 H29 0.9500 . ?
C30 H30 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
C2 C1 C15 110.35(11) . . ?
C2 C1 C24 141.78(12) . . ?
C15 C1 C24 107.75(11) . . ?
C1 C2 C3 132.65(12) . . ?
C1 C2 C7 110.83(11) . . ?
C3 C2 C7 116.48(11) . . ?
C2 C3 C4 109.13(11) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 110.46(11) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.38(11) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 111.85(11) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C2 C7 C6 111.19(10) . . ?
C2 C7 C8 105.76(10) . . ?
C6 C7 C8 114.54(11) . . ?
C2 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C15 C8 C9 118.81(11) . . ?
C15 C8 C7 102.53(10) . . ?
C9 C8 C7 111.50(10) . . ?
C15 C8 H8 107.8 . . ?
C9 C8 H8 107.8 . . ?
C7 C8 H8 107.8 . . ?
C14 C9 C10 118.67(12) . . ?
C14 C9 C8 122.73(12) . . ?
C10 C9 C8 118.52(12) . . ?
C11 C10 C9 120.55(14) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.29(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.77(13) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.09(14) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.61(13) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C1 108.64(11) . . ?
C16 C15 C8 141.43(12) . . ?
C1 C15 C8 109.84(10) . . ?
C15 C16 C23 106.44(11) . . ?
C15 C16 C17 129.68(12) . . ?
C23 C16 C17 123.86(11) . . ?
C18 C17 C22 117.92(12) . . ?
C18 C17 C16 121.67(12) . . ?
C22 C17 C16 120.40(12) . . ?
C19 C18 C17 120.87(13) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.55(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.28(12) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.45(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.92(13) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 C16 111.62(11) . . ?
C24 C23 H23 124.2 . . ?
C16 C23 H23 124.2 . . ?
C23 C24 C1 105.51(11) . . ?
C23 C24 C25 125.72(12) . . ?
C1 C24 C25 128.72(11) . . ?
C26 C25 C30 118.00(12) . . ?
C26 C25 C24 120.00(12) . . ?
C30 C25 C24 121.96(12) . . ?
C27 C26 C25 120.81(13) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.54(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.43(13) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.40(13) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.80(13) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?

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
C15 C1 C2 C3 179.95(13) . . . . ?
C24 C1 C2 C3 -4.6(3) . . . . ?
C15 C1 C2 C7 2.34(15) . . . . ?
C24 C1 C2 C7 177.77(16) . . . . ?
C1 C2 C3 C4 -123.67(16) . . . . ?
C7 C2 C3 C4 53.84(15) . . . . ?
C2 C3 C4 C5 -56.55(14) . . . . ?
C3 C4 C5 C6 58.78(15) . . . . ?
C4 C5 C6 C7 -54.59(15) . . . . ?
C1 C2 C7 C6 127.94(12) . . . . ?
C3 C2 C7 C6 -50.10(15) . . . . ?
C1 C2 C7 C8 3.04(14) . . . . ?
C3 C2 C7 C8 -175.00(11) . . . . ?
C5 C6 C7 C2 48.59(15) . . . . ?
C5 C6 C7 C8 168.39(11) . . . . ?
C2 C7 C8 C15 -6.79(12) . . . . ?
C6 C7 C8 C15 -129.58(11) . . . . ?
C2 C7 C8 C9 -134.96(11) . . . . ?
C6 C7 C8 C9 102.24(13) . . . . ?
C15 C8 C9 C14 -20.89(18) . . . . ?
C7 C8 C9 C14 97.97(14) . . . . ?
C15 C8 C9 C10 162.41(12) . . . . ?
C7 C8 C9 C10 -78.72(15) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C8 C9 C10 C11 175.71(12) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C10 C9 C14 C13 0.83(19) . . . . ?
C8 C9 C14 C13 -175.86(12) . . . . ?
C12 C13 C14 C9 -0.1(2) . . . . ?
C2 C1 C15 C16 175.54(11) . . . . ?
C24 C1 C15 C16 -1.50(14) . . . . ?
C2 C1 C15 C8 -7.11(15) . . . . ?
C24 C1 C15 C8 175.85(10) . . . . ?
C9 C8 C15 C16 -52.2(2) . . . . ?
C7 C8 C15 C16 -175.65(16) . . . . ?
C9 C8 C15 C1 131.79(12) . . . . ?
C7 C8 C15 C1 8.38(13) . . . . ?
C1 C15 C16 C23 0.51(14) . . . . ?
C8 C15 C16 C23 -175.49(16) . . . . ?
C1 C15 C16 C17 178.76(12) . . . . ?
C8 C15 C16 C17 2.8(3) . . . . ?
C15 C16 C17 C18 -18.2(2) . . . . ?
C23 C16 C17 C18 159.75(12) . . . . ?
C15 C16 C17 C22 162.57(13) . . . . ?
C23 C16 C17 C22 -19.45(18) . . . . ?
C22 C17 C18 C19 -0.34(19) . . . . ?
C16 C17 C18 C19 -179.56(12) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C21 C22 C17 0.3(2) . . . . ?
C18 C17 C22 C21 -0.02(19) . . . . ?
C16 C17 C22 C21 179.20(12) . . . . ?
C15 C16 C23 C24 0.75(15) . . . . ?
C17 C16 C23 C24 -177.64(12) . . . . ?
C16 C23 C24 C1 -1.64(14) . . . . ?
C16 C23 C24 C25 176.19(12) . . . . ?
C2 C1 C24 C23 -173.61(17) . . . . ?
C15 C1 C24 C23 1.90(14) . . . . ?
C2 C1 C24 C25 8.6(3) . . . . ?
C15 C1 C24 C25 -175.84(12) . . . . ?
C23 C24 C25 C26 37.60(19) . . . . ?
C1 C24 C25 C26 -145.08(13) . . . . ?
C23 C24 C25 C30 -140.19(14) . . . . ?
C1 C24 C25 C30 37.13(19) . . . . ?
C30 C25 C26 C27 0.23(18) . . . . ?
C24 C25 C26 C27 -177.65(12) . . . . ?
C25 C26 C27 C28 -1.3(2) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 C25 -1.2(2) . . . . ?
C26 C25 C30 C29 1.01(19) . . . . ?
C24 C25 C30 C29 178.84(12) . . . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_s22uh8
_database_code_depnum_ccdc_archive 'CCDC 2281042'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-07-02 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         'C27 H22'
_chemical_formula_sum            'C27 H22'
_chemical_formula_weight         346.44

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.0055(2)
_cell_length_b                   8.75137(16)
_cell_length_c                   12.0243(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.095(2)
_cell_angle_gamma                90
_cell_volume                     940.38(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8814
_cell_measurement_theta_min      4.9460
_cell_measurement_theta_max      72.2210

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_T_min  0.81786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.688
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            18689
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.704
_diffrn_reflns_theta_max         72.817
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3691
_reflns_number_gt                3470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.992

_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0240P)²+0.2701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 1467 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3691
_refine_ls_number_parameters     245
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_restrained_S_all      1.416
_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
C1 C 0.4998(4) 0.4316(5) 0.6422(3) 0.0458(10) Uani 1 1 d . . . . .
H1A H 0.595342 0.438968 0.690736 0.069 Uiso 1 1 calc R U . . .
H1B H 0.424555 0.385412 0.684031 0.069 Uiso 1 1 calc R U . . .
H1C H 0.466921 0.533998 0.617047 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5196(4) 0.3327(4) 0.5408(3) 0.0345(8) Uani 1 1 d . . . . .
H2 H 0.549374 0.227076 0.566323 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3740(4) 0.3251(4) 0.4574(3) 0.0375(8) Uani 1 1 d . . . . .
H3A H 0.338824 0.218169 0.448197 0.045 Uiso 1 1 calc R U . . .
H3B H 0.294315 0.386628 0.485684 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4090(4) 0.3876(4) 0.3473(3) 0.0310(7) Uani 1 1 d . . . . .
C5 C 0.2906(4) 0.4198(4) 0.2552(3) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.1601(4) 0.3326(4) 0.2414(3) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.148982 0.249810 0.290777 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0466(4) 0.3654(5) 0.1563(3) 0.0433(9) Uani 1 1 d . . . . .
H7 H -0.041561 0.304676 0.147594 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0604(4) 0.4854(5) 0.0839(3) 0.0447(9) Uani 1 1 d . . . . .
H8 H -0.017157 0.506386 0.024920 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1879(4) 0.5753(5) 0.0979(3) 0.0404(8) Uani 1 1 d . . . . .
H9 H 0.197192 0.659342 0.049185 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3017(4) 0.5429(4) 0.1825(3) 0.0345(8) Uani 1 1 d . . . . .
H10 H 0.388774 0.605119 0.191495 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5594(4) 0.4176(4) 0.3545(3) 0.0283(7) Uani 1 1 d . . . . .
C12 C 0.6710(4) 0.4795(4) 0.2886(3) 0.0293(7) Uani 1 1 d . . . . .
C13 C 0.6591(4) 0.5079(4) 0.1669(3) 0.0283(7) Uani 1 1 d . . . . .
C14 C 0.6030(4) 0.3983(4) 0.0895(3) 0.0374(8) Uani 1 1 d . . . . .
H14 H 0.567359 0.303725 0.114678 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5986(4) 0.4263(5) -0.0248(3) 0.0413(9) Uani 1 1 d . . . . .
H15 H 0.560194 0.350551 -0.077248 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6492(4) 0.5625(5) -0.0625(3) 0.0398(8) Uani 1 1 d . . . . .
H16 H 0.646335 0.580690 -0.140676 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7045(4) 0.6730(4) 0.0137(3) 0.0387(8) Uani 1 1 d . . . . .
H17 H 0.739393 0.767537 -0.011939 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7088(4) 0.6455(4) 0.1276(3) 0.0334(8) Uani 1 1 d . . . . .
H18 H 0.746319 0.722119 0.179559 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7977(4) 0.4990(4) 0.3622(3) 0.0306(7) Uani 1 1 d . . . . .
H19 H 0.888382 0.541160 0.342986 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7751(4) 0.4461(4) 0.4754(3) 0.0292(7) Uani 1 1 d . . . . .
C21 C 0.8913(4) 0.4588(4) 0.5721(3) 0.0301(7) Uani 1 1 d . . . . .
C22 C 1.0090(4) 0.5636(4) 0.5717(3) 0.0335(8) Uani 1 1 d . . . . .
H22 H 1.015985 0.623218 0.506584 0.040 Uiso 1 1 calc R U . . .
C23 C 1.1147(4) 0.5819(4) 0.6640(3) 0.0360(8) Uani 1 1 d . . . . .
H23 H 1.193622 0.653467 0.661917 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1060(4) 0.4962(5) 0.7595(3) 0.0399(8) Uani 1 1 d . . . . .
H24 H 1.177822 0.509654 0.823533 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9920(4) 0.3907(5) 0.7611(3) 0.0415(8) Uani 1 1 d . . . . .
H25 H 0.985918 0.331487 0.826636 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8871(4) 0.3706(4) 0.6687(3) 0.0352(8) Uani 1 1 d . . . . .
H26 H 0.810905 0.295884 0.670566 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6321(4) 0.3941(4) 0.4681(3) 0.0285(7) 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 C2 1.524(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C27 1.516(4) . ?
C2 C3 1.551(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.500(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.372(5) . ?
C4 C5 1.466(5) . ?
C5 C6 1.394(5) . ?
C5 C10 1.398(5) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C27 1.455(4) . ?
C11 C12 1.458(4) . ?
C12 C19 1.365(5) . ?
C12 C13 1.475(4) . ?
C13 C14 1.387(5) . ?
C13 C18 1.388(5) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.476(4) . ?
C19 H19 0.9500 . ?
C20 C27 1.358(5) . ?
C20 C21 1.470(5) . ?
C21 C26 1.399(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 H26 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C2 C1 114.4(3) . . ?
C27 C2 C3 102.4(3) . . ?
C1 C2 C3 111.6(3) . . ?
C27 C2 H2 109.4 . . ?
C1 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C11 C4 C5 129.1(3) . . ?
C11 C4 C3 109.1(3) . . ?
C5 C4 C3 121.6(3) . . ?
C6 C5 C10 118.1(3) . . ?
C6 C5 C4 120.5(3) . . ?
C10 C5 C4 121.3(3) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C4 C11 C27 111.0(3) . . ?
C4 C11 C12 141.1(3) . . ?
C27 C11 C12 107.6(3) . . ?
C19 C12 C11 105.8(3) . . ?
C19 C12 C13 125.0(3) . . ?
C11 C12 C13 129.1(3) . . ?
C14 C13 C18 118.5(3) . . ?
C14 C13 C12 121.6(3) . . ?
C18 C13 C12 119.8(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C12 C19 C20 111.0(3) . . ?
C12 C19 H19 124.5 . . ?
C20 C19 H19 124.5 . . ?
C27 C20 C21 130.8(3) . . ?
C27 C20 C19 106.4(3) . . ?
C21 C20 C19 122.7(3) . . ?
C26 C21 C22 117.5(3) . . ?
C26 C21 C20 121.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C20 C27 C11 109.1(3) . . ?
C20 C27 C2 141.0(3) . . ?
C11 C27 C2 109.6(3) . . ?

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
C27 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C4 120.2(3) . . . . ?
C2 C3 C4 C11 5.2(4) . . . . ?
C2 C3 C4 C5 -170.0(3) . . . . ?
C11 C4 C5 C6 154.4(3) . . . . ?
C3 C4 C5 C6 -31.4(5) . . . . ?
C11 C4 C5 C10 -28.8(5) . . . . ?
C3 C4 C5 C10 145.3(3) . . . . ?
C10 C5 C6 C7 1.4(5) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C5 0.0(5) . . . . ?
C6 C5 C10 C9 -1.3(5) . . . . ?
C4 C5 C10 C9 -178.1(3) . . . . ?
C5 C4 C11 C27 169.0(3) . . . . ?
C3 C4 C11 C27 -5.8(4) . . . . ?
C5 C4 C11 C12 -3.0(7) . . . . ?
C3 C4 C11 C12 -177.8(4) . . . . ?
C4 C11 C12 C19 168.7(4) . . . . ?
C27 C11 C12 C19 -3.4(4) . . . . ?
C4 C11 C12 C13 -15.0(7) . . . . ?
C27 C11 C12 C13 172.9(3) . . . . ?
C19 C12 C13 C14 127.7(4) . . . . ?
C11 C12 C13 C14 -47.9(5) . . . . ?
C19 C12 C13 C18 -50.5(5) . . . . ?
C11 C12 C13 C18 133.9(4) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C14 C15 -177.5(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C12 C13 C18 C17 177.4(3) . . . . ?
C11 C12 C19 C20 2.1(4) . . . . ?
C13 C12 C19 C20 -174.4(3) . . . . ?
C12 C19 C20 C27 0.1(4) . . . . ?
C12 C19 C20 C21 -177.7(3) . . . . ?
C27 C20 C21 C26 22.0(5) . . . . ?
C19 C20 C21 C26 -160.8(3) . . . . ?
C27 C20 C21 C22 -156.3(3) . . . . ?
C19 C20 C21 C22 20.9(5) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
C20 C21 C22 C23 176.8(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 -1.5(6) . . . . ?
C22 C21 C26 C25 2.3(5) . . . . ?
C20 C21 C26 C25 -176.0(3) . . . . ?
C21 C20 C27 C11 175.2(3) . . . . ?
C19 C20 C27 C11 -2.3(4) . . . . ?
C21 C20 C27 C2 2.4(7) . . . . ?
C19 C20 C27 C2 -175.1(4) . . . . ?
C4 C11 C27 C20 -171.1(3) . . . . ?
C12 C11 C27 C20 3.6(4) . . . . ?
C4 C11 C27 C2 4.1(4) . . . . ?
C12 C11 C27 C2 178.8(3) . . . . ?
C1 C2 C27 C20 51.3(6) . . . . ?
C3 C2 C27 C20 172.1(4) . . . . ?
C1 C2 C27 C11 -121.6(3) . . . . ?
C3 C2 C27 C11 -0.7(4) . . . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_s24uh10
_database_code_depnum_ccdc_archive 'CCDC 2348342'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 O2 Rh2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H58 O4 Rh2'
_chemical_formula_weight         1000.84

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'
Rh Rh 0.0927 3.6045 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.36315(7)
_cell_length_b                   23.53932(17)
_cell_length_c                   18.81353(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.8567(7)
_cell_angle_gamma                90
_cell_volume                     4507.26(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22717
_cell_measurement_theta_min      4.7300
_cell_measurement_theta_max      72.7480

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.291
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_T_min  0.74321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            44939
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.756
_diffrn_reflns_theta_max         72.853
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8939
_reflns_number_gt                8364
_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 system (CCD 43.104a (release 22-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
one OMe group is disordered over two sites in the ratio 1:1.
the voids contain two molecules of THF per asymmetric unit.
One o the THF is disordered over two sites in the ratio 1:1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+5.2308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8939
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
Rh1 Rh 0.30997(2) 0.29873(2) 0.74350(2) 0.01703(6) Uani 1 1 d . . . . .
Rh2 Rh 0.56409(2) 0.36519(2) 0.59138(2) 0.01647(6) Uani 1 1 d . . . . .
O1 O -0.1207(2) 0.52956(10) 0.60179(14) 0.0393(5) Uani 1 1 d . . . . .
O2 O 0.3333(3) 0.04259(11) 0.53253(18) 0.0577(7) Uani 1 1 d . . . . .
C1 C 0.6375(2) 0.36347(11) 0.70932(13) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.726855 0.376466 0.733597 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5231(2) 0.39866(11) 0.69625(13) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.5246(3) 0.45874(11) 0.72028(14) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.6243(3) 0.49526(12) 0.70910(16) 0.0261(6) Uani 1 1 d . . . . .
H4 H 0.689711 0.482173 0.683832 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6289(3) 0.55092(12) 0.73467(17) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.697505 0.575480 0.726647 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5349(3) 0.57065(12) 0.77150(17) 0.0356(7) Uani 1 1 d . . . . .
H6 H 0.537637 0.608748 0.788389 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4366(3) 0.53433(13) 0.78352(17) 0.0343(7) Uani 1 1 d . . . . .
H7 H 0.372410 0.547504 0.809569 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4303(3) 0.47875(12) 0.75807(15) 0.0272(6) Uani 1 1 d . . . . .
H8 H 0.361612 0.454387 0.766430 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4120(2) 0.36101(10) 0.67160(13) 0.0172(5) Uani 1 1 d . . . . .
C10 C 0.2691(2) 0.35877(11) 0.64949(14) 0.0186(5) Uani 1 1 d . . . . .
C11 C 0.1732(2) 0.40552(11) 0.63851(14) 0.0198(5) Uani 1 1 d . . . . .
C12 C 0.2036(3) 0.46020(12) 0.61926(15) 0.0235(5) Uani 1 1 d . . . . .
H12 H 0.291119 0.468717 0.614371 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1081(3) 0.50311(12) 0.60687(16) 0.0270(6) Uani 1 1 d . . . . .
H13 H 0.131430 0.540393 0.594628 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0204(3) 0.49086(12) 0.61258(16) 0.0278(6) Uani 1 1 d . . . . .
C15 C -0.0926(3) 0.58526(14) 0.5794(2) 0.0480(9) Uani 1 1 d . . . . .
H15A H -0.063577 0.583186 0.532787 0.072 Uiso 1 1 calc R U . . .
H15B H -0.022974 0.602213 0.615654 0.072 Uiso 1 1 calc R U . . .
H15C H -0.171958 0.608719 0.574244 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0530(3) 0.43612(12) 0.63086(16) 0.0274(6) Uani 1 1 d . . . . .
H16 H -0.141094 0.427262 0.634211 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0430(3) 0.39462(11) 0.64414(15) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.019743 0.357616 0.657484 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2382(2) 0.30218(11) 0.62506(13) 0.0183(5) Uani 1 1 d . . . . .
H18 H 0.149160 0.289329 0.600198 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3522(2) 0.26688(11) 0.63801(13) 0.0170(5) Uani 1 1 d . . . . .
C20 C 0.3523(2) 0.20748(10) 0.61297(13) 0.0181(5) Uani 1 1 d . . . . .
C21 C 0.2417(3) 0.17297(11) 0.61341(15) 0.0228(5) Uani 1 1 d . . . . .
H21 H 0.170600 0.187437 0.633275 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2341(3) 0.11840(12) 0.58557(17) 0.0293(6) Uani 1 1 d . . . . .
H22 H 0.158120 0.095874 0.585711 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3387(3) 0.09690(12) 0.55744(17) 0.0303(6) Uani 1 1 d . . . . .
C24 C 0.2638(10) 0.0012(3) 0.5565(6) 0.064(2) Uani 0.5 1 d . . P A 1
H24A H 0.170631 0.005709 0.535018 0.095 Uiso 0.5 1 calc R U P A 1
H24B H 0.275236 0.003386 0.609313 0.095 Uiso 0.5 1 calc R U P A 1
H24C H 0.294791 -0.035794 0.542635 0.095 Uiso 0.5 1 calc R U P A 1
C24A C 0.4277(8) 0.0147(3) 0.5117(6) 0.062(3) Uani 0.5 1 d . . P A 2
H24D H 0.400015 -0.024652 0.500799 0.093 Uiso 0.5 1 calc R U P A 2
H24E H 0.505694 0.015138 0.550347 0.093 Uiso 0.5 1 calc R U P A 2
H24F H 0.448724 0.032560 0.468209 0.093 Uiso 0.5 1 calc R U P A 2
C25 C 0.4480(3) 0.13037(12) 0.55527(16) 0.0276(6) Uani 1 1 d . . . . .
H25 H 0.518741 0.115846 0.535115 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4534(3) 0.18520(11) 0.58273(14) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.528274 0.208028 0.580755 0.026 Uiso 1 1 calc R U . . .
C27 C 0.4631(2) 0.30430(10) 0.66499(13) 0.0171(5) Uani 1 1 d . . . . .
C28 C 0.6054(2) 0.30664(10) 0.68651(13) 0.0168(5) Uani 1 1 d . . . . .
C29 C 0.7026(2) 0.25998(11) 0.69905(13) 0.0181(5) Uani 1 1 d . . . . .
C30 C 0.6739(3) 0.20713(11) 0.72503(15) 0.0228(5) Uani 1 1 d . . . . .
H30 H 0.587612 0.199324 0.732684 0.027 Uiso 1 1 calc R U . . .
C31 C 0.7711(3) 0.16535(12) 0.73999(17) 0.0299(6) Uani 1 1 d . . . . .
H31 H 0.750520 0.129392 0.757910 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8968(3) 0.17603(13) 0.72886(18) 0.0327(6) Uani 1 1 d . . . . .
H32 H 0.962385 0.147405 0.738624 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9269(3) 0.22882(13) 0.70334(16) 0.0289(6) Uani 1 1 d . . . . .
H33 H 1.013517 0.236547 0.696103 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8307(3) 0.27011(12) 0.68848(15) 0.0233(5) Uani 1 1 d . . . . .
H34 H 0.851965 0.306037 0.670757 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3946(3) 0.24838(12) 0.83433(14) 0.0258(6) Uani 1 1 d . . . . .
H35 H 0.476877 0.225801 0.836104 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3763(3) 0.29058(13) 0.89358(15) 0.0283(6) Uani 1 1 d . . . . .
H36 H 0.456060 0.301237 0.929849 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3063(3) 0.33804(13) 0.84537(15) 0.0285(6) Uani 1 1 d . . . . .
H37 H 0.324903 0.379300 0.854969 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1803(3) 0.31682(13) 0.81602(15) 0.0286(6) Uani 1 1 d . . . . .
H38 H 0.101162 0.341690 0.802880 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2701(3) 0.22729(12) 0.80477(15) 0.0266(6) Uani 1 1 d . . . . .
H39 H 0.255217 0.188255 0.783866 0.032 Uiso 1 1 calc R U . . .
C40 C 0.1746(3) 0.25651(14) 0.84686(16) 0.0302(6) Uani 1 1 d . . . . .
H40 H 0.085924 0.238960 0.843976 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2608(3) 0.26342(14) 0.92256(15) 0.0317(6) Uani 1 1 d . . . . .
H41A H 0.284190 0.226681 0.947240 0.038 Uiso 1 1 calc R U . . .
H41B H 0.221694 0.289306 0.954193 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4829(3) 0.41567(12) 0.49937(15) 0.0274(6) Uani 1 1 d . . . . .
H42 H 0.403034 0.439920 0.497098 0.033 Uiso 1 1 calc R U . . .
C43 C 0.6104(3) 0.43433(12) 0.52888(16) 0.0324(7) Uani 1 1 d . . . . .
H43 H 0.629562 0.473321 0.549239 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7025(3) 0.40270(17) 0.48821(17) 0.0404(8) Uani 1 1 d . . . . .
H44 H 0.793080 0.418432 0.491340 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6905(3) 0.34290(15) 0.51968(16) 0.0330(7) Uani 1 1 d . . . . .
H45 H 0.766827 0.316537 0.533193 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5637(3) 0.32434(12) 0.49024(15) 0.0278(6) Uani 1 1 d . . . . .
H46 H 0.540670 0.283374 0.481319 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4986(3) 0.37244(12) 0.44090(15) 0.0275(6) Uani 1 1 d . . . . .
H47 H 0.418338 0.362690 0.404439 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6169(3) 0.39670(16) 0.41219(16) 0.0384(7) Uani 1 1 d . . . . .
H48A H 0.597646 0.433593 0.387163 0.046 Uiso 1 1 calc R U . . .
H48B H 0.653655 0.369631 0.381000 0.046 Uiso 1 1 calc R U . . .
O3 O 0.7030(4) 0.1474(2) 0.46700(19) 0.0936(14) Uani 1 1 d . . . . .
C51 C 0.7192(5) 0.1552(3) 0.3956(3) 0.0796(17) Uani 1 1 d . . . . .
H51A H 0.634987 0.166387 0.364490 0.095 Uiso 1 1 calc R U . . .
H51B H 0.750506 0.119724 0.376186 0.095 Uiso 1 1 calc R U . . .
C52 C 0.8178(8) 0.2009(4) 0.3978(4) 0.127(3) Uani 1 1 d . . . . .
H52A H 0.875999 0.193006 0.362858 0.153 Uiso 1 1 calc R U . . .
H52B H 0.773959 0.237902 0.385514 0.153 Uiso 1 1 calc R U . . .
C53 C 0.8933(5) 0.2019(3) 0.4714(4) 0.0916(19) Uani 1 1 d . . . . .
H53A H 0.909740 0.241346 0.488812 0.110 Uiso 1 1 calc R U . . .
H53B H 0.978487 0.182155 0.474221 0.110 Uiso 1 1 calc R U . . .
C54 C 0.8083(6) 0.1713(3) 0.5140(3) 0.0789(15) Uani 1 1 d . . . . .
H54A H 0.859429 0.141195 0.543480 0.095 Uiso 1 1 calc R U . . .
H54B H 0.775756 0.198122 0.547215 0.095 Uiso 1 1 calc R U . . .
O4 O -0.0243(8) 0.0510(3) 0.6398(5) 0.075(2) Uani 0.529(9) 1 d . . P B 1
C55 C -0.0022(14) 0.0192(5) 0.7017(5) 0.077(3) Uani 0.529(9) 1 d . . P B 1
H55A H -0.075419 0.023930 0.728174 0.093 Uiso 0.529(9) 1 calc R U P B 1
H55B H 0.080255 0.031379 0.733634 0.093 Uiso 0.529(9) 1 calc R U P B 1
C56 C 0.008(2) -0.0410(7) 0.6803(9) 0.102(8) Uani 0.529(9) 1 d . . P B 1
H56A H -0.033225 -0.066474 0.711477 0.122 Uiso 0.529(9) 1 calc R U P B 1
H56B H 0.100898 -0.052268 0.683425 0.122 Uiso 0.529(9) 1 calc R U P B 1
C57 C -0.0673(13) -0.0427(5) 0.6012(5) 0.082(4) Uani 0.529(9) 1 d . . P B 1
H57A H -0.138628 -0.071271 0.594195 0.098 Uiso 0.529(9) 1 calc R U P B 1
H57B H -0.008046 -0.049860 0.566603 0.098 Uiso 0.529(9) 1 calc R U P B 1
C58 C -0.1220(12) 0.0193(7) 0.5952(9) 0.095(5) Uani 0.529(9) 1 d . . P B 1
H58A H -0.135523 0.032946 0.544553 0.114 Uiso 0.529(9) 1 calc R U P B 1
H58B H -0.206385 0.021513 0.612453 0.114 Uiso 0.529(9) 1 calc R U P B 1
O4A O -0.0317(11) 0.0291(4) 0.5884(6) 0.089(3) Uani 0.471(9) 1 d . . P B 2
C55A C -0.116(3) 0.0305(9) 0.6490(18) 0.169(14) Uani 0.471(9) 1 d . . P B 2
H55C H -0.077878 0.057079 0.688200 0.202 Uiso 0.471(9) 1 calc R U P B 2
H55D H -0.207443 0.042084 0.629212 0.202 Uiso 0.471(9) 1 calc R U P B 2
C56A C -0.1115(17) -0.0213(9) 0.6725(12) 0.149(11) Uani 0.471(9) 1 d . . P B 2
H56C H -0.182187 -0.044413 0.643533 0.178 Uiso 0.471(9) 1 calc R U P B 2
H56D H -0.120901 -0.022439 0.723882 0.178 Uiso 0.471(9) 1 calc R U P B 2
C57A C 0.022(2) -0.0427(14) 0.6640(14) 0.144(14) Uani 0.471(9) 1 d . . P B 2
H57C H 0.087054 -0.035202 0.708668 0.173 Uiso 0.471(9) 1 calc R U P B 2
H57D H 0.018376 -0.084233 0.655294 0.173 Uiso 0.471(9) 1 calc R U P B 2
C58A C 0.0553(15) -0.0173(6) 0.6108(9) 0.103(6) Uani 0.471(9) 1 d . . P B 2
H58C H 0.052483 -0.044247 0.570103 0.123 Uiso 0.471(9) 1 calc R U P B 2
H58D H 0.146368 -0.003081 0.624918 0.123 Uiso 0.471(9) 1 calc R U P B 2


_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
Rh1 C39 2.123(3) . ?
Rh1 C35 2.128(3) . ?
Rh1 C38 2.131(3) . ?
Rh1 C37 2.135(3) . ?
Rh1 C18 2.214(2) . ?
Rh1 C19 2.240(2) . ?
Rh1 C10 2.241(2) . ?
Rh1 C27 2.366(2) . ?
Rh1 C9 2.374(2) . ?
Rh2 C43 2.115(3) . ?
Rh2 C45 2.116(3) . ?
Rh2 C46 2.131(3) . ?
Rh2 C42 2.137(3) . ?
Rh2 C1 2.206(2) . ?
Rh2 C28 2.235(2) . ?
Rh2 C2 2.238(2) . ?
Rh2 C27 2.369(2) . ?
Rh2 C9 2.380(2) . ?
O1 C14 1.368(3) . ?
O1 C15 1.424(4) . ?
O2 C24A 1.298(8) . ?
O2 C24 1.339(8) . ?
O2 C23 1.359(4) . ?
C1 C28 1.425(3) . ?
C1 C2 1.429(4) . ?
C1 H1 1.0000 . ?
C2 C9 1.458(3) . ?
C2 C3 1.484(3) . ?
C3 C4 1.390(4) . ?
C3 C8 1.394(4) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C27 1.450(3) . ?
C9 C10 1.462(3) . ?
C10 C18 1.426(3) . ?
C10 C11 1.471(3) . ?
C11 C12 1.389(4) . ?
C11 C17 1.397(4) . ?
C12 C13 1.402(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.391(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.427(3) . ?
C18 H18 1.0000 . ?
C19 C27 1.461(3) . ?
C19 C20 1.476(3) . ?
C20 C26 1.386(4) . ?
C20 C21 1.406(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.386(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.455(3) . ?
C28 C29 1.479(3) . ?
C29 C30 1.389(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.398(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.396(4) . ?
C35 C36 1.531(4) . ?
C35 H35 1.0000 . ?
C36 C37 1.532(4) . ?
C36 C41 1.544(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.410(4) . ?
C37 H37 1.0000 . ?
C38 C40 1.539(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.541(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.540(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.404(4) . ?
C42 C47 1.529(4) . ?
C42 H42 1.0000 . ?
C43 C44 1.525(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.541(5) . ?
C44 C48 1.541(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.396(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.537(4) . ?
C46 H46 1.0000 . ?
C47 C48 1.539(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O3 C54 1.388(6) . ?
O3 C51 1.397(6) . ?
C51 C52 1.479(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.456(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.484(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O4 C55 1.367(13) . ?
O4 C58 1.403(16) . ?
C55 C56 1.48(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.546(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.560(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O4A C58A 1.429(15) . ?
O4A C55A 1.56(2) . ?
C55A C56A 1.29(2) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.51(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.27(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?

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
C39 Rh1 C35 38.35(11) . . ?
C39 Rh1 C38 66.42(11) . . ?
C35 Rh1 C38 79.12(11) . . ?
C39 Rh1 C37 79.49(11) . . ?
C35 Rh1 C37 66.10(11) . . ?
C38 Rh1 C37 38.60(12) . . ?
C39 Rh1 C18 120.86(10) . . ?
C35 Rh1 C18 146.95(10) . . ?
C38 Rh1 C18 120.30(10) . . ?
C37 Rh1 C18 145.92(10) . . ?
C39 Rh1 C19 107.84(10) . . ?
C35 Rh1 C19 113.92(10) . . ?
C38 Rh1 C19 152.39(10) . . ?
C37 Rh1 C19 168.44(10) . . ?
C18 Rh1 C19 37.36(9) . . ?
C39 Rh1 C10 154.28(10) . . ?
C35 Rh1 C10 166.62(10) . . ?
C38 Rh1 C10 109.34(10) . . ?
C37 Rh1 C10 113.73(10) . . ?
C18 Rh1 C10 37.32(9) . . ?
C19 Rh1 C10 63.34(9) . . ?
C39 Rh1 C27 127.22(10) . . ?
C35 Rh1 C27 107.99(10) . . ?
C38 Rh1 C27 165.14(11) . . ?
C37 Rh1 C27 131.58(10) . . ?
C18 Rh1 C27 60.47(9) . . ?
C19 Rh1 C27 36.86(8) . . ?
C10 Rh1 C27 61.42(9) . . ?
C39 Rh1 C9 162.11(10) . . ?
C35 Rh1 C9 129.86(10) . . ?
C38 Rh1 C9 130.07(10) . . ?
C37 Rh1 C9 109.21(10) . . ?
C18 Rh1 C9 60.32(9) . . ?
C19 Rh1 C9 61.29(9) . . ?
C10 Rh1 C9 36.78(8) . . ?
C27 Rh1 C9 35.61(8) . . ?
C43 Rh2 C45 66.65(13) . . ?
C43 Rh2 C46 79.24(12) . . ?
C45 Rh2 C46 38.39(12) . . ?
C43 Rh2 C42 38.55(11) . . ?
C45 Rh2 C42 79.51(12) . . ?
C46 Rh2 C42 66.01(11) . . ?
C43 Rh2 C1 120.12(10) . . ?
C45 Rh2 C1 119.94(11) . . ?
C46 Rh2 C1 146.30(10) . . ?
C42 Rh2 C1 146.44(10) . . ?
C43 Rh2 C28 152.88(10) . . ?
C45 Rh2 C28 108.01(11) . . ?
C46 Rh2 C28 113.86(10) . . ?
C42 Rh2 C28 167.99(10) . . ?
C1 Rh2 C28 37.42(9) . . ?
C43 Rh2 C2 108.65(11) . . ?
C45 Rh2 C2 153.18(11) . . ?
C46 Rh2 C2 167.70(11) . . ?
C42 Rh2 C2 114.03(10) . . ?
C1 Rh2 C2 37.51(9) . . ?
C28 Rh2 C2 63.32(9) . . ?
C43 Rh2 C27 164.12(11) . . ?
C45 Rh2 C27 128.12(11) . . ?
C46 Rh2 C27 108.79(10) . . ?
C42 Rh2 C27 131.30(10) . . ?
C1 Rh2 C27 60.51(9) . . ?
C28 Rh2 C27 36.71(8) . . ?
C2 Rh2 C27 61.29(9) . . ?
C43 Rh2 C9 129.12(11) . . ?
C45 Rh2 C9 163.18(11) . . ?
C46 Rh2 C9 131.08(10) . . ?
C42 Rh2 C9 109.27(10) . . ?
C1 Rh2 C9 60.38(9) . . ?
C28 Rh2 C9 61.11(9) . . ?
C2 Rh2 C9 36.63(9) . . ?
C27 Rh2 C9 35.54(8) . . ?
C14 O1 C15 117.7(2) . . ?
C24A O2 C23 126.5(5) . . ?
C24 O2 C23 123.9(5) . . ?
C28 C1 C2 110.7(2) . . ?
C28 C1 Rh2 72.40(14) . . ?
C2 C1 Rh2 72.46(14) . . ?
C28 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
Rh2 C1 H1 124.6 . . ?
C1 C2 C9 106.4(2) . . ?
C1 C2 C3 122.6(2) . . ?
C9 C2 C3 129.7(2) . . ?
C1 C2 Rh2 70.03(14) . . ?
C9 C2 Rh2 77.00(14) . . ?
C3 C2 Rh2 127.68(18) . . ?
C4 C3 C8 118.7(2) . . ?
C4 C3 C2 120.6(2) . . ?
C8 C3 C2 120.6(2) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C27 C9 C2 107.9(2) . . ?
C27 C9 C10 108.0(2) . . ?
C2 C9 C10 144.0(2) . . ?
C27 C9 Rh1 71.90(14) . . ?
C2 C9 Rh1 127.16(17) . . ?
C10 C9 Rh1 66.65(13) . . ?
C27 C9 Rh2 71.81(14) . . ?
C2 C9 Rh2 66.37(13) . . ?
C10 C9 Rh2 125.26(17) . . ?
Rh1 C9 Rh2 143.70(11) . . ?
C18 C10 C9 106.2(2) . . ?
C18 C10 C11 123.3(2) . . ?
C9 C10 C11 129.4(2) . . ?
C18 C10 Rh1 70.30(14) . . ?
C9 C10 Rh1 76.56(14) . . ?
C11 C10 Rh1 127.21(18) . . ?
C12 C11 C17 117.4(2) . . ?
C12 C11 C10 123.3(2) . . ?
C17 C11 C10 119.2(2) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O1 C14 C13 124.3(3) . . ?
O1 C14 C16 116.1(3) . . ?
C13 C14 C16 119.5(3) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C14 C16 H16 120.0 . . ?
C16 C17 C11 121.9(2) . . ?
C16 C17 H17 119.0 . . ?
C11 C17 H17 119.0 . . ?
C10 C18 C19 111.1(2) . . ?
C10 C18 Rh1 72.38(14) . . ?
C19 C18 Rh1 72.33(14) . . ?
C10 C18 H18 124.4 . . ?
C19 C18 H18 124.4 . . ?
Rh1 C18 H18 124.4 . . ?
C18 C19 C27 106.2(2) . . ?
C18 C19 C20 123.2(2) . . ?
C27 C19 C20 129.3(2) . . ?
C18 C19 Rh1 70.32(14) . . ?
C27 C19 Rh1 76.27(14) . . ?
C20 C19 Rh1 127.74(17) . . ?
C26 C20 C21 117.6(2) . . ?
C26 C20 C19 122.4(2) . . ?
C21 C20 C19 119.7(2) . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
O2 C23 C25 120.3(3) . . ?
O2 C23 C22 119.3(3) . . ?
C25 C23 C22 120.3(3) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C24A H24D 109.5 . . ?
O2 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
O2 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25 C26 119.6(3) . . ?
C23 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C20 C26 C25 121.6(3) . . ?
C20 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C9 C27 C28 108.0(2) . . ?
C9 C27 C19 108.0(2) . . ?
C28 C27 C19 144.0(2) . . ?
C9 C27 Rh1 72.49(14) . . ?
C28 C27 Rh1 126.31(17) . . ?
C19 C27 Rh1 66.87(13) . . ?
C9 C27 Rh2 72.65(14) . . ?
C28 C27 Rh2 66.64(13) . . ?
C19 C27 Rh2 124.54(17) . . ?
Rh1 C27 Rh2 145.12(11) . . ?
C1 C28 C27 106.6(2) . . ?
C1 C28 C29 122.4(2) . . ?
C27 C28 C29 129.8(2) . . ?
C1 C28 Rh2 70.18(14) . . ?
C27 C28 Rh2 76.66(14) . . ?
C29 C28 Rh2 127.44(17) . . ?
C30 C29 C34 118.3(2) . . ?
C30 C29 C28 122.5(2) . . ?
C34 C29 C28 119.1(2) . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C39 C35 C36 106.8(2) . . ?
C39 C35 Rh1 70.61(15) . . ?
C36 C35 Rh1 97.72(17) . . ?
C39 C35 H35 122.9 . . ?
C36 C35 H35 122.9 . . ?
Rh1 C35 H35 122.9 . . ?
C35 C36 C37 98.7(2) . . ?
C35 C36 C41 101.5(2) . . ?
C37 C36 C41 101.5(2) . . ?
C35 C36 H36 117.3 . . ?
C37 C36 H36 117.3 . . ?
C41 C36 H36 117.3 . . ?
C38 C37 C36 105.9(3) . . ?
C38 C37 Rh1 70.53(16) . . ?
C36 C37 Rh1 97.40(18) . . ?
C38 C37 H37 123.2 . . ?
C36 C37 H37 123.2 . . ?
Rh1 C37 H37 123.2 . . ?
C37 C38 C40 106.1(2) . . ?
C37 C38 Rh1 70.87(16) . . ?
C40 C38 Rh1 97.49(18) . . ?
C37 C38 H38 123.1 . . ?
C40 C38 H38 123.1 . . ?
Rh1 C38 H38 123.1 . . ?
C35 C39 C40 105.7(2) . . ?
C35 C39 Rh1 71.04(15) . . ?
C40 C39 Rh1 97.76(18) . . ?
C35 C39 H39 123.1 . . ?
C40 C39 H39 123.1 . . ?
Rh1 C39 H39 123.1 . . ?
C38 C40 C41 101.2(2) . . ?
C38 C40 C39 98.3(2) . . ?
C41 C40 C39 101.9(2) . . ?
C38 C40 H40 117.4 . . ?
C41 C40 H40 117.4 . . ?
C39 C40 H40 117.4 . . ?
C40 C41 C36 94.0(2) . . ?
C40 C41 H41A 112.9 . . ?
C36 C41 H41A 112.9 . . ?
C40 C41 H41B 112.9 . . ?
C36 C41 H41B 112.9 . . ?
H41A C41 H41B 110.3 . . ?
C43 C42 C47 105.9(3) . . ?
C43 C42 Rh2 69.88(16) . . ?
C47 C42 Rh2 97.69(17) . . ?
C43 C42 H42 123.3 . . ?
C47 C42 H42 123.3 . . ?
Rh2 C42 H42 123.3 . . ?
C42 C43 C44 106.3(3) . . ?
C42 C43 Rh2 71.57(16) . . ?
C44 C43 Rh2 97.61(19) . . ?
C42 C43 H43 122.9 . . ?
C44 C43 H43 122.9 . . ?
Rh2 C43 H43 122.9 . . ?
C43 C44 C45 98.6(2) . . ?
C43 C44 C48 101.8(3) . . ?
C45 C44 C48 101.5(3) . . ?
C43 C44 H44 117.3 . . ?
C45 C44 H44 117.3 . . ?
C48 C44 H44 117.3 . . ?
C46 C45 C44 105.8(3) . . ?
C46 C45 Rh2 71.41(16) . . ?
C44 C45 Rh2 97.1(2) . . ?
C46 C45 H45 123.2 . . ?
C44 C45 H45 123.2 . . ?
Rh2 C45 H45 123.2 . . ?
C45 C46 C47 106.4(3) . . ?
C45 C46 Rh2 70.20(17) . . ?
C47 C46 Rh2 97.68(17) . . ?
C45 C46 H46 123.0 . . ?
C47 C46 H46 123.0 . . ?
Rh2 C46 H46 123.0 . . ?
C42 C47 C46 98.6(2) . . ?
C42 C47 C48 101.8(2) . . ?
C46 C47 C48 101.4(2) . . ?
C42 C47 H47 117.3 . . ?
C46 C47 H47 117.3 . . ?
C48 C47 H47 117.3 . . ?
C47 C48 C44 93.8(2) . . ?
C47 C48 H48A 113.0 . . ?
C44 C48 H48A 113.0 . . ?
C47 C48 H48B 113.0 . . ?
C44 C48 H48B 113.0 . . ?
H48A C48 H48B 110.4 . . ?
C54 O3 C51 109.8(4) . . ?
O3 C51 C52 105.9(5) . . ?
O3 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O3 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C53 C52 C51 106.5(5) . . ?
C53 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 103.9(5) . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O3 C54 C53 109.0(4) . . ?
O3 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
O3 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C55 O4 C58 101.7(9) . . ?
O4 C55 C56 107.6(10) . . ?
O4 C55 H55A 110.2 . . ?
C56 C55 H55A 110.2 . . ?
O4 C55 H55B 110.2 . . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C55 C56 C57 103.7(13) . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
C57 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C56 C57 C58 99.0(11) . . ?
C56 C57 H57A 112.0 . . ?
C58 C57 H57A 112.0 . . ?
C56 C57 H57B 112.0 . . ?
C58 C57 H57B 112.0 . . ?
H57A C57 H57B 109.7 . . ?
O4 C58 C57 104.1(9) . . ?
O4 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O4 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 109.0 . . ?
C58A O4A C55A 102.1(12) . . ?
C56A C55A O4A 103.9(13) . . ?
C56A C55A H55C 111.0 . . ?
O4A C55A H55C 111.0 . . ?
C56A C55A H55D 111.0 . . ?
O4A C55A H55D 111.0 . . ?
H55C C55A H55D 109.0 . . ?
C55A C56A C57A 104.7(17) . . ?
C55A C56A H56C 110.8 . . ?
C57A C56A H56C 110.8 . . ?
C55A C56A H56D 110.8 . . ?
C57A C56A H56D 110.8 . . ?
H56C C56A H56D 108.9 . . ?
C58A C57A C56A 108.5(18) . . ?
C58A C57A H57C 110.0 . . ?
C56A C57A H57C 110.0 . . ?
C58A C57A H57D 110.0 . . ?
C56A C57A H57D 110.0 . . ?
H57C C57A H57D 108.4 . . ?
C57A C58A O4A 110.0(14) . . ?
C57A C58A H58C 109.7 . . ?
O4A C58A H58C 109.7 . . ?
C57A C58A H58D 109.7 . . ?
O4A C58A H58D 109.7 . . ?
H58C C58A H58D 108.2 . . ?

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
C28 C1 C2 C9 6.4(3) . . . . ?
Rh2 C1 C2 C9 69.13(17) . . . . ?
C28 C1 C2 C3 174.6(2) . . . . ?
Rh2 C1 C2 C3 -122.7(2) . . . . ?
C28 C1 C2 Rh2 -62.72(18) . . . . ?
C1 C2 C3 C4 45.8(4) . . . . ?
C9 C2 C3 C4 -149.0(3) . . . . ?
Rh2 C2 C3 C4 -43.2(3) . . . . ?
C1 C2 C3 C8 -130.6(3) . . . . ?
C9 C2 C3 C8 34.6(4) . . . . ?
Rh2 C2 C3 C8 140.4(2) . . . . ?
C8 C3 C4 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
C4 C3 C8 C7 0.3(4) . . . . ?
C2 C3 C8 C7 176.7(3) . . . . ?
C1 C2 C9 C27 -4.3(3) . . . . ?
C3 C2 C9 C27 -171.4(2) . . . . ?
Rh2 C2 C9 C27 60.01(17) . . . . ?
C1 C2 C9 C10 177.6(3) . . . . ?
C3 C2 C9 C10 10.6(5) . . . . ?
Rh2 C2 C9 C10 -118.0(4) . . . . ?
C1 C2 C9 Rh1 76.2(2) . . . . ?
C3 C2 C9 Rh1 -90.9(3) . . . . ?
Rh2 C2 C9 Rh1 140.55(17) . . . . ?
C1 C2 C9 Rh2 -64.33(16) . . . . ?
C3 C2 C9 Rh2 128.6(3) . . . . ?
C27 C9 C10 C18 -4.2(3) . . . . ?
C2 C9 C10 C18 173.8(3) . . . . ?
Rh1 C9 C10 C18 -64.50(16) . . . . ?
Rh2 C9 C10 C18 75.8(2) . . . . ?
C27 C9 C10 C11 -172.3(2) . . . . ?
C2 C9 C10 C11 5.8(5) . . . . ?
Rh1 C9 C10 C11 127.5(3) . . . . ?
Rh2 C9 C10 C11 -92.2(3) . . . . ?
C27 C9 C10 Rh1 60.26(17) . . . . ?
C2 C9 C10 Rh1 -121.7(4) . . . . ?
Rh2 C9 C10 Rh1 140.34(16) . . . . ?
C18 C10 C11 C12 -139.1(3) . . . . ?
C9 C10 C11 C12 27.1(4) . . . . ?
Rh1 C10 C11 C12 131.3(2) . . . . ?
C18 C10 C11 C17 37.7(4) . . . . ?
C9 C10 C11 C17 -156.0(3) . . . . ?
Rh1 C10 C11 C17 -51.8(3) . . . . ?
C17 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C13 177.8(3) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C15 O1 C14 C13 3.6(5) . . . . ?
C15 O1 C14 C16 -176.8(3) . . . . ?
C12 C13 C14 O1 179.8(3) . . . . ?
C12 C13 C14 C16 0.3(5) . . . . ?
O1 C14 C16 C17 -178.7(3) . . . . ?
C13 C14 C16 C17 0.9(5) . . . . ?
C14 C16 C17 C11 -1.2(5) . . . . ?
C12 C11 C17 C16 0.3(4) . . . . ?
C10 C11 C17 C16 -176.7(3) . . . . ?
C9 C10 C18 C19 6.5(3) . . . . ?
C11 C10 C18 C19 175.4(2) . . . . ?
Rh1 C10 C18 C19 -62.33(18) . . . . ?
C9 C10 C18 Rh1 68.82(17) . . . . ?
C11 C10 C18 Rh1 -122.2(2) . . . . ?
C10 C18 C19 C27 -6.1(3) . . . . ?
Rh1 C18 C19 C27 -68.48(16) . . . . ?
C10 C18 C19 C20 -174.8(2) . . . . ?
Rh1 C18 C19 C20 122.9(2) . . . . ?
C10 C18 C19 Rh1 62.36(18) . . . . ?
C18 C19 C20 C26 137.6(3) . . . . ?
C27 C19 C20 C26 -28.2(4) . . . . ?
Rh1 C19 C20 C26 -132.5(2) . . . . ?
C18 C19 C20 C21 -36.6(4) . . . . ?
C27 C19 C20 C21 157.6(2) . . . . ?
Rh1 C19 C20 C21 53.3(3) . . . . ?
C26 C20 C21 C22 0.8(4) . . . . ?
C19 C20 C21 C22 175.3(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C24A O2 C23 C25 7.0(8) . . . . ?
C24 O2 C23 C25 152.5(6) . . . . ?
C24A O2 C23 C22 -172.5(7) . . . . ?
C24 O2 C23 C22 -27.0(8) . . . . ?
C21 C22 C23 O2 177.6(3) . . . . ?
C21 C22 C23 C25 -1.9(5) . . . . ?
O2 C23 C25 C26 -178.3(3) . . . . ?
C22 C23 C25 C26 1.3(4) . . . . ?
C21 C20 C26 C25 -1.5(4) . . . . ?
C19 C20 C26 C25 -175.8(2) . . . . ?
C23 C25 C26 C20 0.5(4) . . . . ?
C2 C9 C27 C28 0.8(3) . . . . ?
C10 C9 C27 C28 179.6(2) . . . . ?
Rh1 C9 C27 C28 -123.40(18) . . . . ?
Rh2 C9 C27 C28 57.44(17) . . . . ?
C2 C9 C27 C19 -178.18(19) . . . . ?
C10 C9 C27 C19 0.6(3) . . . . ?
Rh1 C9 C27 C19 57.62(16) . . . . ?
Rh2 C9 C27 C19 -121.54(18) . . . . ?
C2 C9 C27 Rh1 124.21(18) . . . . ?
C10 C9 C27 Rh1 -57.01(17) . . . . ?
Rh2 C9 C27 Rh1 -179.16(9) . . . . ?
C2 C9 C27 Rh2 -56.64(17) . . . . ?
C10 C9 C27 Rh2 122.15(18) . . . . ?
Rh1 C9 C27 Rh2 179.16(9) . . . . ?
C18 C19 C27 C9 3.2(3) . . . . ?
C20 C19 C27 C9 170.9(2) . . . . ?
Rh1 C19 C27 C9 -61.14(17) . . . . ?
C18 C19 C27 C28 -175.1(3) . . . . ?
C20 C19 C27 C28 -7.4(5) . . . . ?
Rh1 C19 C27 C28 120.5(4) . . . . ?
C18 C19 C27 Rh1 64.39(16) . . . . ?
C20 C19 C27 Rh1 -127.9(3) . . . . ?
C18 C19 C27 Rh2 -77.7(2) . . . . ?
C20 C19 C27 Rh2 90.0(3) . . . . ?
Rh1 C19 C27 Rh2 -142.09(16) . . . . ?
C2 C1 C28 C27 -5.9(3) . . . . ?
Rh2 C1 C28 C27 -68.68(17) . . . . ?
C2 C1 C28 C29 -174.8(2) . . . . ?
Rh2 C1 C28 C29 122.5(2) . . . . ?
C2 C1 C28 Rh2 62.75(18) . . . . ?
C9 C27 C28 C1 3.0(3) . . . . ?
C19 C27 C28 C1 -178.6(3) . . . . ?
Rh1 C27 C28 C1 -78.1(2) . . . . ?
Rh2 C27 C28 C1 64.25(16) . . . . ?
C9 C27 C28 C29 170.8(2) . . . . ?
C19 C27 C28 C29 -10.9(5) . . . . ?
Rh1 C27 C28 C29 89.7(3) . . . . ?
Rh2 C27 C28 C29 -128.0(3) . . . . ?
C9 C27 C28 Rh2 -61.21(17) . . . . ?
C19 C27 C28 Rh2 117.1(4) . . . . ?
Rh1 C27 C28 Rh2 -142.33(17) . . . . ?
C1 C28 C29 C30 134.6(3) . . . . ?
C27 C28 C29 C30 -31.4(4) . . . . ?
Rh2 C28 C29 C30 -136.5(2) . . . . ?
C1 C28 C29 C34 -41.6(4) . . . . ?
C27 C28 C29 C34 152.3(3) . . . . ?
Rh2 C28 C29 C34 47.3(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
C28 C29 C30 C31 -176.3(3) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C28 C29 C34 C33 176.4(2) . . . . ?
C39 C35 C36 C37 -70.3(3) . . . . ?
Rh1 C35 C36 C37 1.7(2) . . . . ?
C39 C35 C36 C41 33.4(3) . . . . ?
Rh1 C35 C36 C41 105.4(2) . . . . ?
C35 C36 C37 C38 70.1(3) . . . . ?
C41 C36 C37 C38 -33.6(3) . . . . ?
C35 C36 C37 Rh1 -1.7(2) . . . . ?
C41 C36 C37 Rh1 -105.4(2) . . . . ?
C36 C37 C38 C40 0.1(3) . . . . ?
Rh1 C37 C38 C40 92.49(19) . . . . ?
C36 C37 C38 Rh1 -92.38(19) . . . . ?
C36 C35 C39 C40 -0.5(3) . . . . ?
Rh1 C35 C39 C40 -92.96(19) . . . . ?
C36 C35 C39 Rh1 92.44(19) . . . . ?
C37 C38 C40 C41 33.5(3) . . . . ?
Rh1 C38 C40 C41 105.7(2) . . . . ?
C37 C38 C40 C39 -70.5(3) . . . . ?
Rh1 C38 C40 C39 1.7(2) . . . . ?
C35 C39 C40 C38 70.7(3) . . . . ?
Rh1 C39 C40 C38 -1.7(2) . . . . ?
C35 C39 C40 C41 -32.7(3) . . . . ?
Rh1 C39 C40 C41 -105.1(2) . . . . ?
C38 C40 C41 C36 -51.0(3) . . . . ?
C39 C40 C41 C36 50.1(3) . . . . ?
C35 C36 C41 C40 -50.2(3) . . . . ?
C37 C36 C41 C40 51.3(3) . . . . ?
C47 C42 C43 C44 0.2(3) . . . . ?
Rh2 C42 C43 C44 92.8(2) . . . . ?
C47 C42 C43 Rh2 -92.53(19) . . . . ?
C42 C43 C44 C45 -70.7(3) . . . . ?
Rh2 C43 C44 C45 2.3(2) . . . . ?
C42 C43 C44 C48 33.0(3) . . . . ?
Rh2 C43 C44 C48 106.0(2) . . . . ?
C43 C44 C45 C46 70.3(3) . . . . ?
C48 C44 C45 C46 -33.6(3) . . . . ?
C43 C44 C45 Rh2 -2.3(2) . . . . ?
C48 C44 C45 Rh2 -106.3(2) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
Rh2 C45 C46 C47 92.4(2) . . . . ?
C44 C45 C46 Rh2 -92.3(2) . . . . ?
C43 C42 C47 C46 70.2(3) . . . . ?
Rh2 C42 C47 C46 -1.0(2) . . . . ?
C43 C42 C47 C48 -33.4(3) . . . . ?
Rh2 C42 C47 C48 -104.6(2) . . . . ?
C45 C46 C47 C42 -70.5(3) . . . . ?
Rh2 C46 C47 C42 1.0(2) . . . . ?
C45 C46 C47 C48 33.5(3) . . . . ?
Rh2 C46 C47 C48 105.0(2) . . . . ?
C42 C47 C48 C44 50.5(3) . . . . ?
C46 C47 C48 C44 -50.9(3) . . . . ?
C43 C44 C48 C47 -50.3(3) . . . . ?
C45 C44 C48 C47 51.1(3) . . . . ?
C54 O3 C51 C52 -17.7(8) . . . . ?
O3 C51 C52 C53 22.8(8) . . . . ?
C51 C52 C53 C54 -18.7(9) . . . . ?
C51 O3 C54 C53 5.9(8) . . . . ?
C52 C53 C54 O3 8.5(8) . . . . ?
C58 O4 C55 C56 45.6(17) . . . . ?
O4 C55 C56 C57 -23.2(19) . . . . ?
C55 C56 C57 C58 -6.2(17) . . . . ?
C55 O4 C58 C57 -48.9(14) . . . . ?
C56 C57 C58 O4 32.9(16) . . . . ?
C58A O4A C55A C56A -26(3) . . . . ?
O4A C55A C56A C57A 32(3) . . . . ?
C55A C56A C57A C58A -30(4) . . . . ?
C56A C57A C58A O4A 11(3) . . . . ?
C55A O4A C58A C57A 8(3) . . . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_s22uh14
_database_code_depnum_ccdc_archive 'CCDC 2281043'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-07-02 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         'C27 H22'
_chemical_formula_sum            'C27 H22'
_chemical_formula_weight         346.44

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      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                   11.01120(10)
_cell_length_b                   8.76260(10)
_cell_length_c                   19.1326(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5730(10)
_cell_angle_gamma                90
_cell_volume                     1845.35(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14894
_cell_measurement_theta_min      4.6060
_cell_measurement_theta_max      72.6740

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_T_min  0.81980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.698
_oxdiff_exptl_absorpt_empirical_full_max 1.322
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            31060
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.580
_diffrn_reflns_theta_max         72.923
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3662
_reflns_number_gt                3400
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0405P)²+0.5318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3662
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.12925(11) 0.32906(14) 0.47615(6) 0.0321(3) Uani 1 1 d . . . . .
H1A H 0.079845 0.415567 0.459684 0.048 Uiso 1 1 calc R U . . .
H1B H 0.081735 0.265939 0.507662 0.048 Uiso 1 1 calc R U . . .
H1C H 0.153466 0.267684 0.436044 0.048 Uiso 1 1 calc R U . . .
C2 C 0.23958(10) 0.38670(12) 0.51419(5) 0.0248(2) Uani 1 1 d . . . . .
C3 C 0.31908(10) 0.27689(13) 0.55500(6) 0.0278(2) Uani 1 1 d . . . . .
H3A H 0.362109 0.208215 0.522884 0.033 Uiso 1 1 calc R U . . .
H3B H 0.269514 0.213966 0.586369 0.033 Uiso 1 1 calc R U . . .
C4 C 0.41208(10) 0.37517(12) 0.59853(5) 0.0239(2) Uani 1 1 d . . . . .
H4 H 0.496780 0.341988 0.588621 0.029 Uiso 1 1 calc R U . . .
C5 C 0.38831(9) 0.35669(12) 0.67604(5) 0.0227(2) Uani 1 1 d . . . . .
C6 C 0.46494(10) 0.26913(13) 0.71864(6) 0.0284(2) Uani 1 1 d . . . . .
H6 H 0.537363 0.228451 0.700233 0.034 Uiso 1 1 calc R U . . .
C7 C 0.43730(11) 0.24011(14) 0.78778(6) 0.0338(3) Uani 1 1 d . . . . .
H7 H 0.490753 0.179970 0.816210 0.041 Uiso 1 1 calc R U . . .
C8 C 0.33252(11) 0.29832(15) 0.81527(6) 0.0350(3) Uani 1 1 d . . . . .
H8 H 0.313083 0.277534 0.862395 0.042 Uiso 1 1 calc R U . . .
C9 C 0.25575(11) 0.38740(15) 0.77362(6) 0.0365(3) Uani 1 1 d . . . . .
H9 H 0.183894 0.428784 0.792420 0.044 Uiso 1 1 calc R U . . .
C10 C 0.28348(10) 0.41628(14) 0.70468(6) 0.0308(3) Uani 1 1 d . . . . .
H10 H 0.230305 0.477513 0.676577 0.037 Uiso 1 1 calc R U . . .
C11 C 0.38947(9) 0.53289(12) 0.56899(5) 0.0224(2) Uani 1 1 d . . . . .
C12 C 0.43122(9) 0.67908(12) 0.57507(5) 0.0225(2) Uani 1 1 d . . . . .
C13 C 0.53473(9) 0.74000(12) 0.61641(5) 0.0225(2) Uani 1 1 d . . . . .
C14 C 0.61157(10) 0.64386(13) 0.65600(6) 0.0263(2) Uani 1 1 d . . . . .
H14 H 0.594314 0.537746 0.657969 0.032 Uiso 1 1 calc R U . . .
C15 C 0.71232(10) 0.70094(13) 0.69234(6) 0.0287(2) Uani 1 1 d . . . . .
H15 H 0.762832 0.633764 0.719106 0.034 Uiso 1 1 calc R U . . .
C16 C 0.74005(10) 0.85520(13) 0.68997(6) 0.0287(2) Uani 1 1 d . . . . .
H16 H 0.809833 0.893736 0.714357 0.034 Uiso 1 1 calc R U . . .
C17 C 0.66474(10) 0.95239(13) 0.65160(6) 0.0282(2) Uani 1 1 d . . . . .
H17 H 0.682784 1.058304 0.649763 0.034 Uiso 1 1 calc R U . . .
C18 C 0.56299(10) 0.89578(12) 0.61582(6) 0.0263(2) Uani 1 1 d . . . . .
H18 H 0.511465 0.964180 0.590399 0.032 Uiso 1 1 calc R U . . .
C19 C 0.35285(9) 0.77201(12) 0.52818(5) 0.0234(2) Uani 1 1 d . . . . .
H19 H 0.361898 0.878870 0.521764 0.028 Uiso 1 1 calc R U . . .
C20 C 0.26553(9) 0.68550(12) 0.49506(5) 0.0230(2) Uani 1 1 d . . . . .
C21 C 0.17404(9) 0.74058(13) 0.44347(5) 0.0236(2) Uani 1 1 d . . . . .
C22 C 0.12159(10) 0.88449(12) 0.45059(6) 0.0259(2) Uani 1 1 d . . . . .
H22 H 0.144481 0.946641 0.489447 0.031 Uiso 1 1 calc R U . . .
C23 C 0.03645(10) 0.93810(13) 0.40173(6) 0.0292(2) Uani 1 1 d . . . . .
H23 H 0.002226 1.036744 0.407247 0.035 Uiso 1 1 calc R U . . .
C24 C 0.00095(10) 0.84898(14) 0.34496(6) 0.0324(3) Uani 1 1 d . . . . .
H24 H -0.058453 0.885226 0.312049 0.039 Uiso 1 1 calc R U . . .
C25 C 0.05308(11) 0.70624(14) 0.33670(6) 0.0323(3) Uani 1 1 d . . . . .
H25 H 0.029660 0.644537 0.297791 0.039 Uiso 1 1 calc R U . . .
C26 C 0.13939(10) 0.65319(13) 0.38511(6) 0.0283(2) Uani 1 1 d . . . . .
H26 H 0.175480 0.555973 0.378463 0.034 Uiso 1 1 calc R U . . .
C27 C 0.28591(9) 0.52955(12) 0.51994(5) 0.0228(2) 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 C2 1.4874(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C27 1.3550(15) . ?
C2 C3 1.5047(15) . ?
C3 C4 1.5612(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.5111(14) . ?
C4 C5 1.5217(14) . ?
C4 H4 1.0000 . ?
C5 C6 1.3883(15) . ?
C5 C10 1.3929(15) . ?
C6 C7 1.3888(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3789(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.3863(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3853(16) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3649(15) . ?
C11 C27 1.4571(14) . ?
C12 C13 1.4698(14) . ?
C12 C19 1.4731(14) . ?
C13 C18 1.4002(15) . ?
C13 C14 1.4014(15) . ?
C14 C15 1.3864(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3868(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3850(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3885(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3665(15) . ?
C19 H19 0.9500 . ?
C20 C27 1.4624(15) . ?
C20 C21 1.4724(14) . ?
C21 C22 1.3952(15) . ?
C21 C26 1.3983(15) . ?
C22 C23 1.3877(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.3853(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3871(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3888(15) . ?
C25 H25 0.9500 . ?
C26 H26 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C2 C1 130.85(10) . . ?
C27 C2 C3 109.65(9) . . ?
C1 C2 C3 119.50(10) . . ?
C2 C3 C4 106.72(9) . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C11 C4 C5 115.52(9) . . ?
C11 C4 C3 101.89(8) . . ?
C5 C4 C3 109.47(8) . . ?
C11 C4 H4 109.9 . . ?
C5 C4 H4 109.9 . . ?
C3 C4 H4 109.9 . . ?
C6 C5 C10 118.24(10) . . ?
C6 C5 C4 120.86(9) . . ?
C10 C5 C4 120.67(9) . . ?
C5 C6 C7 120.98(11) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.21(11) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.50(11) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.22(11) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.85(11) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C12 C11 C27 109.24(9) . . ?
C12 C11 C4 140.79(9) . . ?
C27 C11 C4 109.90(9) . . ?
C11 C12 C13 129.88(10) . . ?
C11 C12 C19 106.06(9) . . ?
C13 C12 C19 124.03(9) . . ?
C18 C13 C14 117.35(10) . . ?
C18 C13 C12 121.26(10) . . ?
C14 C13 C12 121.35(10) . . ?
C15 C14 C13 121.14(10) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.61(10) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.17(10) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.33(10) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.38(10) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C20 C19 C12 111.64(9) . . ?
C20 C19 H19 124.2 . . ?
C12 C19 H19 124.2 . . ?
C19 C20 C27 105.53(9) . . ?
C19 C20 C21 126.08(10) . . ?
C27 C20 C21 128.36(9) . . ?
C22 C21 C26 117.93(10) . . ?
C22 C21 C20 120.55(10) . . ?
C26 C21 C20 121.50(10) . . ?
C23 C22 C21 120.93(10) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.55(11) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.27(10) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.24(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.06(11) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C2 C27 C11 110.92(9) . . ?
C2 C27 C20 141.51(10) . . ?
C11 C27 C20 107.53(9) . . ?

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
C27 C2 C3 C4 9.46(12) . . . . ?
C1 C2 C3 C4 -170.34(9) . . . . ?
C2 C3 C4 C11 -8.96(10) . . . . ?
C2 C3 C4 C5 113.82(9) . . . . ?
C11 C4 C5 C6 -140.21(10) . . . . ?
C3 C4 C5 C6 105.52(11) . . . . ?
C11 C4 C5 C10 45.37(14) . . . . ?
C3 C4 C5 C10 -68.90(13) . . . . ?
C10 C5 C6 C7 0.72(16) . . . . ?
C4 C5 C6 C7 -173.83(10) . . . . ?
C5 C6 C7 C8 0.01(18) . . . . ?
C6 C7 C8 C9 -0.73(18) . . . . ?
C7 C8 C9 C10 0.71(18) . . . . ?
C8 C9 C10 C5 0.03(18) . . . . ?
C6 C5 C10 C9 -0.74(17) . . . . ?
C4 C5 C10 C9 173.82(11) . . . . ?
C5 C4 C11 C12 63.97(17) . . . . ?
C3 C4 C11 C12 -177.48(13) . . . . ?
C5 C4 C11 C27 -112.62(10) . . . . ?
C3 C4 C11 C27 5.93(10) . . . . ?
C27 C11 C12 C13 -178.32(10) . . . . ?
C4 C11 C12 C13 5.1(2) . . . . ?
C27 C11 C12 C19 -0.45(11) . . . . ?
C4 C11 C12 C19 -177.05(12) . . . . ?
C11 C12 C13 C18 -179.83(10) . . . . ?
C19 C12 C13 C18 2.65(15) . . . . ?
C11 C12 C13 C14 2.46(17) . . . . ?
C19 C12 C13 C14 -175.07(9) . . . . ?
C18 C13 C14 C15 -0.79(15) . . . . ?
C12 C13 C14 C15 177.01(10) . . . . ?
C13 C14 C15 C16 -0.44(17) . . . . ?
C14 C15 C16 C17 0.95(17) . . . . ?
C15 C16 C17 C18 -0.20(16) . . . . ?
C16 C17 C18 C13 -1.08(16) . . . . ?
C14 C13 C18 C17 1.55(15) . . . . ?
C12 C13 C18 C17 -176.25(9) . . . . ?
C11 C12 C19 C20 0.51(12) . . . . ?
C13 C12 C19 C20 178.53(9) . . . . ?
C12 C19 C20 C27 -0.34(11) . . . . ?
C12 C19 C20 C21 -178.43(9) . . . . ?
C19 C20 C21 C22 -36.69(15) . . . . ?
C27 C20 C21 C22 145.65(11) . . . . ?
C19 C20 C21 C26 141.53(11) . . . . ?
C27 C20 C21 C26 -36.13(16) . . . . ?
C26 C21 C22 C23 0.88(15) . . . . ?
C20 C21 C22 C23 179.16(10) . . . . ?
C21 C22 C23 C24 0.53(16) . . . . ?
C22 C23 C24 C25 -1.16(17) . . . . ?
C23 C24 C25 C26 0.36(17) . . . . ?
C24 C25 C26 C21 1.07(17) . . . . ?
C22 C21 C26 C25 -1.67(16) . . . . ?
C20 C21 C26 C25 -179.94(10) . . . . ?
C1 C2 C27 C11 174.00(11) . . . . ?
C3 C2 C27 C11 -5.76(12) . . . . ?
C1 C2 C27 C20 -3.5(2) . . . . ?
C3 C2 C27 C20 176.73(13) . . . . ?
C12 C11 C27 C2 -178.11(9) . . . . ?
C4 C11 C27 C2 -0.40(12) . . . . ?
C12 C11 C27 C20 0.26(11) . . . . ?
C4 C11 C27 C20 177.98(8) . . . . ?
C19 C20 C27 C2 177.62(13) . . . . ?
C21 C20 C27 C2 -4.3(2) . . . . ?
C19 C20 C27 C11 0.06(11) . . . . ?
C21 C20 C27 C11 178.09(9) . . . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.036

