# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_170124
_database_code_depnum_ccdc_archive 'CCDC 2207133'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2025-03-06 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         ?
_chemical_formula_sum            'C84 H69 Cs4 O3'
_chemical_formula_weight         1658.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3931(3)
_cell_length_b                   13.0388(3)
_cell_length_c                   22.2180(7)
_cell_angle_alpha                75.614(2)
_cell_angle_beta                 85.704(2)
_cell_angle_gamma                77.205(2)
_cell_volume                     3390.55(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    11586
_cell_measurement_theta_max      28.0820
_cell_measurement_theta_min      2.1720

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.184
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18042
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             13060
_reflns_number_gt                11672
_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_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+5.9929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13060
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Cs4 Cs 0.69866(3) 0.37150(2) 0.85027(2) 0.04026(10) Uani 1 1 d . . . . .
Cs1 Cs 0.21650(3) 0.17964(2) 0.77277(2) 0.04136(10) Uani 1 1 d . . . . .
Cs3 Cs 0.37572(3) 0.64242(3) 0.84565(2) 0.04498(10) Uani 1 1 d . . . . .
Cs2 Cs 0.46432(3) 0.29019(3) 0.61675(2) 0.05268(12) Uani 1 1 d . . . . .
O2 O 0.6225(3) 0.6211(3) 0.81146(19) 0.0508(9) Uani 1 1 d . . . . .
O1 O 0.2134(4) 0.3253(3) 0.6393(2) 0.0576(10) Uani 1 1 d . . . . .
C59 C 0.4143(4) 0.6409(4) 1.0052(2) 0.0308(9) Uani 1 1 d . . . . .
C63 C 0.4902(4) 0.4501(4) 0.9951(2) 0.0306(9) Uani 1 1 d . . . . .
C58 C 0.4245(4) 0.7412(4) 1.0143(2) 0.0341(10) Uani 1 1 d . . . . .
H58 H 0.496227 0.752693 1.018828 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3046(4) 0.6275(4) 0.9970(2) 0.0322(9) Uani 1 1 d . . . . .
C24 C 0.4869(4) 0.0998(4) 0.8863(2) 0.0384(11) Uani 1 1 d . . . . .
C61 C 0.2903(4) 0.5256(4) 0.9879(3) 0.0404(11) Uani 1 1 d . . . . .
H61 H 0.214581 0.509303 0.993269 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5504(4) 0.1536(4) 0.8373(2) 0.0391(11) Uani 1 1 d . . . . .
C27 C 0.3956(4) 0.3177(4) 0.8200(2) 0.0392(11) Uani 1 1 d . . . . .
C32 C 0.3456(4) 0.4264(4) 0.7831(2) 0.0404(11) Uani 1 1 d . . . . .
C62 C 0.3812(4) 0.4415(4) 0.9863(2) 0.0361(10) Uani 1 1 d . . . . .
H62 H 0.367660 0.369311 0.984916 0.043 Uiso 1 1 calc R U . . .
C57 C 0.3328(4) 0.8245(4) 1.0168(2) 0.0366(10) Uani 1 1 d . . . . .
H57 H 0.342470 0.890861 1.023792 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5021(4) 0.2630(4) 0.8010(2) 0.0386(11) Uani 1 1 d . . . . .
C31 C 0.4096(5) 0.4802(4) 0.7332(2) 0.0462(13) Uani 1 1 d . . . . .
C25 C 0.3802(4) 0.1574(4) 0.9030(2) 0.0415(11) Uani 1 1 d . . . . .
H25 H 0.337043 0.122189 0.935359 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3403(4) 0.2638(4) 0.8720(2) 0.0399(11) Uani 1 1 d . . . . .
H26 H 0.272912 0.302126 0.886414 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2768(5) 0.9590(4) 0.6955(2) 0.0439(12) Uani 1 1 d . . . . .
C55 C 0.2130(4) 0.7137(4) 0.9984(2) 0.0355(10) Uani 1 1 d . . . . .
H55 H 0.140898 0.705312 0.991890 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2268(4) 0.8101(4) 1.0089(2) 0.0377(10) Uani 1 1 d . . . . .
H56 H 0.164150 0.866525 1.010898 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1968(5) 0.8940(4) 0.8019(3) 0.0487(13) Uani 1 1 d . . . . .
C41 C 0.1867(5) 0.9199(4) 0.7354(3) 0.0476(13) Uani 1 1 d . . . . .
C29 C 0.5577(5) 0.3180(4) 0.7494(2) 0.0441(12) Uani 1 1 d . . . . .
H29 H 0.625762 0.280428 0.735362 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5174(5) 0.4242(4) 0.7184(2) 0.0483(13) Uani 1 1 d . . . . .
H30 H 0.561670 0.460240 0.687065 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6599(5) 0.0991(4) 0.8268(3) 0.0477(13) Uani 1 1 d . . . . .
H22 H 0.704823 0.134660 0.795609 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1099(6) 0.8531(5) 0.8391(3) 0.0594(16) Uani 1 1 d . . . . .
H37 H 0.116198 0.834948 0.883053 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0086(5) 0.1244(4) 0.8588(3) 0.0514(14) Uani 1 1 d . . . . .
H11 H -0.022984 0.065051 0.845433 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3764(5) 0.9634(4) 0.7247(3) 0.0445(12) Uani 1 1 d . . . . .
C44 C 0.3817(5) 0.9376(4) 0.7896(3) 0.0455(13) Uani 1 1 d . . . . .
H44 H 0.446773 0.941370 0.808263 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5332(5) -0.0075(4) 0.9192(2) 0.0443(12) Uani 1 1 d . . . . .
H19 H 0.490094 -0.044526 0.950861 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2944(6) 0.9068(4) 0.8273(3) 0.0522(14) Uani 1 1 d . . . . .
H43 H 0.299576 0.893866 0.871090 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0586(5) 0.1923(6) 0.9408(3) 0.0583(16) Uani 1 1 d . . . . .
C36 C 0.3620(6) 0.5862(5) 0.6994(3) 0.0569(15) Uani 1 1 d . . . . .
H36 H 0.404067 0.622959 0.666945 0.068 Uiso 1 1 calc R U . . .
C73 C 0.6312(6) 0.6717(6) 0.7456(3) 0.0618(16) Uani 1 1 d . . . . .
H73A H 0.563000 0.726234 0.731654 0.074 Uiso 1 1 calc R U . . .
H73B H 0.642911 0.616699 0.720711 0.074 Uiso 1 1 calc R U . . .
C54 C 0.4683(5) 0.9965(4) 0.6840(3) 0.0529(14) Uani 1 1 d . . . . .
C20 C 0.6380(5) -0.0589(4) 0.9064(3) 0.0489(13) Uani 1 1 d . . . . .
H20 H 0.665914 -0.131228 0.928609 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7040(5) -0.0064(4) 0.8615(3) 0.0515(14) Uani 1 1 d . . . . .
H21 H 0.778011 -0.040991 0.854150 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2365(5) 0.4798(5) 0.7940(3) 0.0546(14) Uani 1 1 d . . . . .
H33 H 0.191980 0.444414 0.825614 0.066 Uiso 1 1 calc R U . . .
C47 C 0.2684(5) 0.9895(5) 0.6311(3) 0.0566(15) Uani 1 1 d . . . . .
H47 H 0.201444 0.989517 0.612877 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0257(5) 0.2981(5) 0.9044(3) 0.0547(15) Uani 1 1 d . . . . .
C12 C 0.0432(5) 0.1052(5) 0.9162(3) 0.0627(17) Uani 1 1 d . . . . .
H12 H 0.068365 0.032749 0.939066 0.075 Uiso 1 1 calc R U . . .
C10 C -0.0387(5) 0.2282(5) 0.8217(3) 0.0562(15) Uani 1 1 d . . . . .
C49 C 0.4574(6) 1.0215(5) 0.6183(3) 0.0622(17) Uani 1 1 d . . . . .
C38 C 0.0172(6) 0.8386(6) 0.8144(4) 0.0685(18) Uani 1 1 d . . . . .
H38 H -0.039300 0.811101 0.840480 0.082 Uiso 1 1 calc R U . . .
C9 C -0.0203(5) 0.3201(5) 0.8419(4) 0.0629(19) Uani 1 1 d . . . . .
C6 C -0.1180(7) 0.3545(10) 0.7243(4) 0.096(3) Uani 1 1 d . . . . .
C40 C 0.0901(5) 0.9061(6) 0.7124(3) 0.0623(16) Uani 1 1 d . . . . .
H40 H 0.080594 0.925919 0.668737 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0360(6) 0.3839(7) 0.9305(4) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.012252 0.456765 0.907862 0.097 Uiso 1 1 calc R U . . .
C5 C -0.0824(5) 0.2470(7) 0.7590(3) 0.0700(19) Uani 1 1 d . . . . .
C18 C 0.1027(5) 0.1766(8) 1.0001(4) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.127601 0.104836 1.024050 0.100 Uiso 1 1 calc R U . . .
C8 C -0.0494(6) 0.4254(5) 0.8048(4) 0.070(2) Uani 1 1 d . . . . .
H8 H -0.035257 0.484594 0.818472 0.085 Uiso 1 1 calc R U . . .
C35 C 0.2560(7) 0.6371(5) 0.7125(3) 0.0655(18) Uani 1 1 d . . . . .
H35 H 0.226556 0.708615 0.689651 0.079 Uiso 1 1 calc R U . . .
C75 C 0.7554(6) 0.7276(6) 0.8024(4) 0.071(2) Uani 1 1 d . . . . .
H75A H 0.758635 0.801836 0.804454 0.085 Uiso 1 1 calc R U . . .
H75B H 0.827007 0.678471 0.815902 0.085 Uiso 1 1 calc R U . . .
C74 C 0.7298(7) 0.7250(6) 0.7387(4) 0.080(2) Uani 1 1 d . . . . .
H74A H 0.793865 0.682731 0.719819 0.096 Uiso 1 1 calc R U . . .
H74B H 0.711620 0.799322 0.711922 0.096 Uiso 1 1 calc R U . . .
C48 C 0.3563(7) 1.0203(6) 0.5926(3) 0.0696(19) Uani 1 1 d . . . . .
H48 H 0.348193 1.040560 0.548766 0.084 Uiso 1 1 calc R U . . .
C53 C 0.5676(6) 1.0030(5) 0.7084(4) 0.0699(19) Uani 1 1 d . . . . .
H53 H 0.573761 0.988261 0.752188 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1926(6) 0.5850(5) 0.7587(3) 0.0625(17) Uani 1 1 d . . . . .
H34 H 0.119108 0.620014 0.766788 0.075 Uiso 1 1 calc R U . . .
C76 C 0.6610(7) 0.6898(6) 0.8425(4) 0.072(2) Uani 1 1 d . . . . .
H76A H 0.686879 0.649185 0.884525 0.086 Uiso 1 1 calc R U . . .
H76B H 0.601092 0.752235 0.846401 0.086 Uiso 1 1 calc R U . . .
C16 C 0.0809(8) 0.3621(11) 0.9895(5) 0.102(4) Uani 1 1 d . . . . .
H16 H 0.090470 0.420645 1.005484 0.122 Uiso 1 1 calc R U . . .
C50 C 0.5507(7) 1.0483(6) 0.5801(4) 0.079(2) Uani 1 1 d . . . . .
H50 H 0.547000 1.063963 0.536131 0.095 Uiso 1 1 calc R U . . .
C67 C 0.5045(10) 0.3322(8) 0.4556(3) 0.090(3) Uani 1 1 d . . . . .
C39 C 0.0091(6) 0.8657(6) 0.7494(4) 0.0719(19) Uani 1 1 d . . . . .
H39 H -0.053550 0.855901 0.731008 0.086 Uiso 1 1 calc R U . . .
C52 C 0.6547(7) 1.0295(6) 0.6719(5) 0.086(3) Uani 1 1 d . . . . .
H52 H 0.720345 1.033006 0.690095 0.103 Uiso 1 1 calc R U . . .
C80 C 0.1356(7) 0.2877(6) 0.6096(4) 0.076(2) Uani 1 1 d . . . . .
H80A H 0.084682 0.254207 0.641028 0.091 Uiso 1 1 calc R U . . .
H80B H 0.175167 0.232855 0.587387 0.091 Uiso 1 1 calc R U . . .
C64 C 0.5550(8) 0.4959(6) 0.5070(4) 0.086(3) Uani 1 1 d . . . . .
C51 C 0.6474(7) 1.0513(6) 0.6081(5) 0.087(3) Uani 1 1 d . . . . .
H51 H 0.709065 1.068652 0.582701 0.105 Uiso 1 1 calc R U . . .
C4 C -0.0883(7) 0.1619(10) 0.7335(4) 0.094(3) Uani 1 1 d . . . . .
H4 H -0.060945 0.089712 0.756106 0.113 Uiso 1 1 calc R U . . .
C65 C 0.6389(9) 0.4152(8) 0.4962(4) 0.092(3) Uani 1 1 d . . . . .
H65 H 0.716950 0.414714 0.505133 0.110 Uiso 1 1 calc R U . . .
C68 C 0.4222(11) 0.4150(6) 0.4661(4) 0.091(3) Uani 1 1 d . . . . .
C78 C 0.0773(8) 0.4781(7) 0.5917(4) 0.089(2) Uani 1 1 d . . . . .
H78A H 0.099923 0.537249 0.559381 0.107 Uiso 1 1 calc R U . . .
H78B H 0.004110 0.506724 0.609135 0.107 Uiso 1 1 calc R U . . .
C7 C -0.0982(7) 0.4430(8) 0.7487(5) 0.095(3) Uani 1 1 d . . . . .
H7 H -0.119990 0.515309 0.724877 0.114 Uiso 1 1 calc R U . . .
C66 C 0.6145(11) 0.3303(7) 0.4700(4) 0.098(3) Uani 1 1 d . . . . .
H66 H 0.676158 0.271357 0.461539 0.117 Uiso 1 1 calc R U . . .
C72 C 0.4837(10) 0.2463(6) 0.4286(4) 0.087(3) Uani 1 1 d . . . . .
H72 H 0.543247 0.191702 0.419963 0.105 Uiso 1 1 calc R U . . .
C79 C 0.0713(8) 0.3846(7) 0.5643(4) 0.083(2) Uani 1 1 d . . . . .
H79A H 0.106024 0.392960 0.522251 0.099 Uiso 1 1 calc R U . . .
H79B H -0.006281 0.378216 0.561911 0.099 Uiso 1 1 calc R U . . .
C17 C 0.1106(7) 0.2608(12) 1.0238(5) 0.101(4) Uani 1 1 d . . . . .
H17 H 0.137094 0.247992 1.064647 0.121 Uiso 1 1 calc R U . . .
C77 C 0.1596(8) 0.4363(6) 0.6411(4) 0.087(2) Uani 1 1 d . . . . .
H77A H 0.215364 0.482158 0.634552 0.104 Uiso 1 1 calc R U . . .
H77B H 0.122925 0.437487 0.682154 0.104 Uiso 1 1 calc R U . . .
C1 C -0.1671(9) 0.3690(15) 0.6661(6) 0.151(7) Uani 1 1 d . . . . .
H1 H -0.192560 0.440874 0.642430 0.182 Uiso 1 1 calc R U . . .
C71 C 0.3797(12) 0.2462(8) 0.4165(4) 0.109(4) Uani 1 1 d . . . . .
H71 H 0.364206 0.190218 0.400330 0.131 Uiso 1 1 calc R U . . .
C2 C -0.1794(11) 0.286(2) 0.6424(6) 0.178(11) Uani 1 1 d . . . . .
H2 H -0.217679 0.299284 0.604908 0.214 Uiso 1 1 calc R U . . .
C3 C -0.1331(10) 0.1795(16) 0.6757(6) 0.143(6) Uani 1 1 d . . . . .
H3 H -0.132952 0.119874 0.658312 0.171 Uiso 1 1 calc R U . . .
C69 C 0.3160(13) 0.4122(7) 0.4527(5) 0.111(4) Uani 1 1 d . . . . .
H69 H 0.256346 0.467481 0.460499 0.133 Uiso 1 1 calc R U . . .
C70 C 0.2936(11) 0.3299(9) 0.4279(5) 0.115(4) Uani 1 1 d . . . . .
H70 H 0.219576 0.330907 0.418827 0.137 Uiso 1 1 calc R U . . .
C82 C -0.035(3) 1.2226(16) 0.4197(11) 0.33(2) Uani 1 1 d . . . . .
H82 H -0.071710 1.273447 0.384912 0.390 Uiso 1 1 calc R U . . .
C83 C -0.0714(15) 1.206(2) 0.4799(14) 0.238(13) Uani 1 1 d . . . . .
H83 H -0.142144 1.239905 0.492832 0.286 Uiso 1 1 calc R U . . .
C84 C 0.0063(18) 1.1328(18) 0.5208(7) 0.195(10) Uani 1 1 d . . . . .
H84 H -0.003184 1.102067 0.563839 0.234 Uiso 1 1 calc R U . . .
C81 C 0.0631(15) 1.1517(17) 0.4194(6) 0.169(7) Uani 1 1 d . . . . .
H81A H 0.116840 1.187421 0.391328 0.203 Uiso 1 1 calc R U . . .
H81B H 0.053372 1.088975 0.404381 0.203 Uiso 1 1 calc R U . . .
O3 O 0.1039(16) 1.1155(18) 0.4825(7) 0.299(10) 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
Cs4 O2 3.097(4) . ?
Cs4 C29 3.235(5) . ?
Cs4 C8 3.378(7) 1_655 ?
Cs4 C7 3.382(8) 1_655 ?
Cs4 C59 3.386(4) 2_667 ?
Cs4 C60 3.394(4) 2_667 ?
Cs4 C9 3.397(6) 1_655 ?
Cs4 C58 3.414(5) 2_667 ?
Cs4 C28 3.439(5) . ?
Cs4 C55 3.450(5) 2_667 ?
Cs4 C57 3.454(5) 2_667 ?
Cs4 C56 3.468(5) 2_667 ?
Cs1 O1 3.096(4) . ?
Cs1 C10 3.245(6) . ?
Cs1 C26 3.298(5) . ?
Cs1 C44 3.310(5) 1_545 ?
Cs1 C11 3.371(6) . ?
Cs1 C43 3.401(5) 1_545 ?
Cs1 C45 3.424(5) 1_545 ?
Cs1 C27 3.511(5) . ?
Cs1 C9 3.560(5) . ?
Cs1 C25 3.573(5) . ?
Cs1 C46 3.618(5) 1_545 ?
Cs1 C5 3.630(7) . ?
Cs3 O2 3.064(4) . ?
Cs3 C43 3.300(5) . ?
Cs3 C61 3.355(6) . ?
Cs3 C60 3.381(4) . ?
Cs3 C34 3.401(6) . ?
Cs3 C35 3.428(6) . ?
Cs3 C33 3.452(6) . ?
Cs3 C42 3.485(5) . ?
Cs3 C36 3.529(6) . ?
Cs3 C32 3.535(5) . ?
Cs3 C62 3.538(5) . ?
Cs3 C31 3.601(5) . ?
Cs2 O1 3.063(5) . ?
Cs2 C30 3.359(5) . ?
Cs2 C68 3.362(8) . ?
Cs2 C29 3.374(5) . ?
Cs2 C64 3.375(7) 2_666 ?
Cs2 C50 3.377(7) 1_545 ?
Cs2 C51 3.462(8) 1_545 ?
Cs2 C64 3.475(7) . ?
Cs2 C67 3.500(8) . ?
Cs2 C49 3.515(6) 1_545 ?
Cs2 C66 3.611(9) . ?
Cs2 C65 3.611(9) . ?
O2 C76 1.431(7) . ?
O2 C73 1.454(8) . ?
O1 C80 1.439(8) . ?
O1 C77 1.462(8) . ?
C59 C58 1.405(6) . ?
C59 C60 1.439(6) . ?
C59 C63 1.480(6) 2_667 ?
C63 C62 1.412(6) . ?
C63 C63 1.444(8) 2_667 ?
C58 C57 1.396(7) . ?
C58 H58 0.9500 . ?
C60 C55 1.414(6) . ?
C60 C61 1.442(6) . ?
C24 C19 1.421(7) . ?
C24 C23 1.424(7) . ?
C24 C25 1.441(7) . ?
C61 C62 1.392(7) . ?
C61 H61 1.0000 . ?
C23 C22 1.418(8) . ?
C23 C28 1.473(7) . ?
C27 C26 1.411(7) . ?
C27 C28 1.442(7) . ?
C27 C32 1.475(7) . ?
C32 C33 1.411(8) . ?
C32 C31 1.441(8) . ?
C62 H62 1.0000 . ?
C57 C56 1.397(7) . ?
C57 H57 0.9500 . ?
C28 C29 1.412(7) . ?
C31 C36 1.418(8) . ?
C31 C30 1.431(8) . ?
C25 C26 1.384(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C46 C47 1.392(8) . ?
C46 C45 1.455(8) . ?
C46 C41 1.474(8) . ?
C55 C56 1.382(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C42 C37 1.425(9) . ?
C42 C43 1.432(9) . ?
C42 C41 1.439(8) . ?
C41 C40 1.399(9) . ?
C29 C30 1.382(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C22 C21 1.410(8) . ?
C22 H22 0.9500 . ?
C37 C38 1.378(10) . ?
C37 H37 0.9500 . ?
C11 C10 1.385(9) . ?
C11 C12 1.412(10) . ?
C11 H11 0.9500 . ?
C45 C44 1.400(8) . ?
C45 C54 1.472(9) . ?
C44 C43 1.387(9) . ?
C44 H44 0.9500 . ?
C19 C20 1.368(8) . ?
C19 H19 0.9500 . ?
C43 H43 0.9500 . ?
C13 C14 1.404(10) . ?
C13 C18 1.415(11) . ?
C13 C12 1.429(9) . ?
C36 C35 1.380(10) . ?
C36 H36 0.9500 . ?
C73 C74 1.515(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C54 C53 1.408(10) . ?
C54 C49 1.426(10) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C33 C34 1.411(9) . ?
C33 H33 0.9500 . ?
C47 C48 1.402(10) . ?
C47 H47 0.9500 . ?
C14 C15 1.415(10) . ?
C14 C9 1.477(10) . ?
C12 H12 0.9500 . ?
C10 C9 1.447(9) . ?
C10 C5 1.476(10) . ?
C49 C48 1.420(10) . ?
C49 C50 1.437(10) . ?
C38 C39 1.405(11) . ?
C38 H38 0.9500 . ?
C9 C8 1.398(9) . ?
C6 C5 1.412(13) . ?
C6 C1 1.423(16) . ?
C6 C7 1.464(15) . ?
C40 C39 1.362(10) . ?
C40 H40 0.9500 . ?
C15 C16 1.402(14) . ?
C15 H15 0.9500 . ?
C5 C4 1.384(12) . ?
C18 C17 1.355(13) . ?
C18 H18 0.9500 . ?
C8 C7 1.372(13) . ?
C8 H8 0.9500 . ?
C35 C34 1.379(10) . ?
C35 H35 0.9500 . ?
C75 C74 1.485(11) . ?
C75 C76 1.512(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C48 H48 0.9500 . ?
C53 C52 1.355(11) . ?
C53 H53 0.9500 . ?
C34 H34 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C16 C17 1.337(15) . ?
C16 H16 0.9500 . ?
C50 C51 1.403(13) . ?
C50 H50 0.9500 . ?
C67 C68 1.364(13) . ?
C67 C66 1.418(14) . ?
C67 C72 1.472(12) . ?
C39 H39 0.9500 . ?
C52 C51 1.379(13) . ?
C52 H52 0.9500 . ?
C80 C79 1.512(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C64 C65 1.361(12) . ?
C64 C64 1.396(19) 2_666 ?
C64 C68 1.517(13) 2_666 ?
C51 H51 0.9500 . ?
C4 C3 1.382(15) . ?
C4 H4 0.9500 . ?
C65 C66 1.466(13) . ?
C65 H65 1.0000 . ?
C68 C69 1.381(15) . ?
C78 C77 1.472(11) . ?
C78 C79 1.510(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C7 H7 0.9500 . ?
C66 H66 1.0000 . ?
C72 C71 1.336(14) . ?
C72 H72 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C17 H17 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C1 C2 1.35(3) . ?
C1 H1 0.9500 . ?
C71 C70 1.406(16) . ?
C71 H71 0.9500 . ?
C2 C3 1.42(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C69 C70 1.408(14) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C82 C83 1.36(4) . ?
C82 C81 1.36(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.40(3) . ?
C83 H83 0.9500 . ?
C84 O3 1.44(2) . ?
C84 H84 0.9500 . ?
C81 O3 1.454(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 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
O2 Cs4 C29 96.85(13) . . ?
O2 Cs4 C8 83.32(13) . 1_655 ?
C29 Cs4 C8 117.50(18) . 1_655 ?
O2 Cs4 C7 77.89(17) . 1_655 ?
C29 Cs4 C7 95.2(2) . 1_655 ?
C8 Cs4 C7 23.4(2) 1_655 1_655 ?
O2 Cs4 C59 92.49(11) . 2_667 ?
C29 Cs4 C59 117.22(12) . 2_667 ?
C8 Cs4 C59 125.24(17) 1_655 2_667 ?
C7 Cs4 C59 147.2(2) 1_655 2_667 ?
O2 Cs4 C60 92.03(11) . 2_667 ?
C29 Cs4 C60 141.36(12) . 2_667 ?
C8 Cs4 C60 100.83(17) 1_655 2_667 ?
C7 Cs4 C60 123.4(2) 1_655 2_667 ?
C59 Cs4 C60 24.51(11) 2_667 2_667 ?
O2 Cs4 C9 105.85(13) . 1_655 ?
C29 Cs4 C9 120.84(16) . 1_655 ?
C8 Cs4 C9 23.82(15) 1_655 1_655 ?
C7 Cs4 C9 41.4(2) 1_655 1_655 ?
C59 Cs4 C9 115.49(16) 2_667 1_655 ?
C60 Cs4 C9 92.20(16) 2_667 1_655 ?
O2 Cs4 C58 112.79(11) . 2_667 ?
C29 Cs4 C58 100.91(12) . 2_667 ?
C8 Cs4 C58 136.59(17) 1_655 2_667 ?
C7 Cs4 C58 159.1(2) 1_655 2_667 ?
C59 Cs4 C58 23.84(10) 2_667 2_667 ?
C60 Cs4 C58 41.79(11) 2_667 2_667 ?
C9 Cs4 C58 117.88(15) 1_655 2_667 ?
O2 Cs4 C28 107.31(12) . . ?
C29 Cs4 C28 24.18(13) . . ?
C8 Cs4 C28 138.93(17) 1_655 . ?
C7 Cs4 C28 118.4(2) 1_655 . ?
C59 Cs4 C28 94.47(11) 2_667 . ?
C60 Cs4 C28 117.80(11) 2_667 . ?
C9 Cs4 C28 133.65(14) 1_655 . ?
C58 Cs4 C28 76.76(11) 2_667 . ?
O2 Cs4 C55 111.29(11) . 2_667 ?
C29 Cs4 C55 143.77(12) . 2_667 ?
C8 Cs4 C55 88.95(17) 1_655 2_667 ?
C7 Cs4 C55 112.2(2) 1_655 2_667 ?
C59 Cs4 C55 42.29(11) 2_667 2_667 ?
C60 Cs4 C55 23.84(11) 2_667 2_667 ?
C9 Cs4 C55 73.82(16) 1_655 2_667 ?
C58 Cs4 C55 47.82(11) 2_667 2_667 ?
C28 Cs4 C55 120.96(12) . 2_667 ?
O2 Cs4 C57 134.46(11) . 2_667 ?
C29 Cs4 C57 103.02(12) . 2_667 ?
C8 Cs4 C57 120.64(16) 1_655 2_667 ?
C7 Cs4 C57 138.84(18) 1_655 2_667 ?
C59 Cs4 C57 42.00(11) 2_667 2_667 ?
C60 Cs4 C57 48.45(11) 2_667 2_667 ?
C9 Cs4 C57 98.35(15) 1_655 2_667 ?
C58 Cs4 C57 23.45(11) 2_667 2_667 ?
C28 Cs4 C57 80.40(12) . 2_667 ?
C55 Cs4 C57 40.80(11) 2_667 2_667 ?
O2 Cs4 C56 133.24(11) . 2_667 ?
C29 Cs4 C56 122.25(13) . 2_667 ?
C8 Cs4 C56 97.98(16) 1_655 2_667 ?
C7 Cs4 C56 118.41(19) 1_655 2_667 ?
C59 Cs4 C56 48.95(11) 2_667 2_667 ?
C60 Cs4 C56 41.56(11) 2_667 2_667 ?
C9 Cs4 C56 76.99(15) 1_655 2_667 ?
C58 Cs4 C56 41.12(12) 2_667 2_667 ?
C28 Cs4 C56 101.81(12) . 2_667 ?
C55 Cs4 C56 23.05(11) 2_667 2_667 ?
C57 Cs4 C56 23.29(12) 2_667 2_667 ?
O1 Cs1 C10 104.36(15) . . ?
O1 Cs1 C26 113.02(12) . . ?
C10 Cs1 C26 101.13(15) . . ?
O1 Cs1 C44 114.47(13) . 1_545 ?
C10 Cs1 C44 125.82(15) . 1_545 ?
C26 Cs1 C44 96.94(13) . 1_545 ?
O1 Cs1 C11 125.44(14) . . ?
C10 Cs1 C11 24.07(15) . . ?
C26 Cs1 C11 99.78(14) . . ?
C44 Cs1 C11 102.70(14) 1_545 . ?
O1 Cs1 C43 131.47(12) . 1_545 ?
C10 Cs1 C43 102.24(16) . 1_545 ?
C26 Cs1 C43 100.50(13) . 1_545 ?
C44 Cs1 C43 23.80(15) 1_545 1_545 ?
C11 Cs1 C43 78.90(14) . 1_545 ?
O1 Cs1 C45 91.46(12) . 1_545 ?
C10 Cs1 C45 132.30(14) . 1_545 ?
C26 Cs1 C45 113.59(13) . 1_545 ?
C44 Cs1 C45 23.92(13) 1_545 1_545 ?
C11 Cs1 C45 114.33(13) . 1_545 ?
C43 Cs1 C45 41.78(14) 1_545 1_545 ?
O1 Cs1 C27 90.98(12) . . ?
C10 Cs1 C27 116.64(14) . . ?
C26 Cs1 C27 23.66(12) . . ?
C44 Cs1 C27 99.46(13) 1_545 . ?
C11 Cs1 C27 121.49(13) . . ?
C43 Cs1 C27 111.93(14) 1_545 . ?
C45 Cs1 C27 107.56(13) 1_545 . ?
O1 Cs1 C9 101.47(15) . . ?
C10 Cs1 C9 23.99(15) . . ?
C26 Cs1 C9 80.58(15) . . ?
C44 Cs1 C9 141.45(15) 1_545 . ?
C11 Cs1 C9 41.44(13) . . ?
C43 Cs1 C9 118.34(15) 1_545 . ?
C45 Cs1 C9 155.44(14) 1_545 . ?
C27 Cs1 C9 93.15(14) . . ?
O1 Cs1 C25 130.80(12) . . ?
C10 Cs1 C25 105.56(16) . . ?
C26 Cs1 C25 22.78(12) . . ?
C44 Cs1 C25 76.28(12) 1_545 . ?
C11 Cs1 C25 94.92(14) . . ?
C43 Cs1 C25 77.73(13) 1_545 . ?
C45 Cs1 C25 96.23(12) 1_545 . ?
C27 Cs1 C25 40.48(12) . . ?
C9 Cs1 C25 91.02(16) . . ?
O1 Cs1 C46 84.44(11) . 1_545 ?
C10 Cs1 C46 112.60(15) . 1_545 ?
C26 Cs1 C46 136.88(13) . 1_545 ?
C44 Cs1 C46 41.44(12) 1_545 1_545 ?
C11 Cs1 C46 100.54(13) . 1_545 ?
C43 Cs1 C46 47.79(12) 1_545 1_545 ?
C45 Cs1 C46 23.64(12) 1_545 1_545 ?
C27 Cs1 C46 130.09(13) . 1_545 ?
C9 Cs1 C46 136.51(14) . 1_545 ?
C25 Cs1 C46 117.64(12) . 1_545 ?
O1 Cs1 C5 83.96(15) . . ?
C10 Cs1 C5 23.96(17) . . ?
C26 Cs1 C5 121.43(16) . . ?
C44 Cs1 C5 127.48(17) 1_545 . ?
C11 Cs1 C5 41.48(17) . . ?
C43 Cs1 C5 107.88(18) 1_545 . ?
C45 Cs1 C5 121.85(16) 1_545 . ?
C27 Cs1 C5 130.38(16) . . ?
C9 Cs1 C5 40.86(18) . . ?
C25 Cs1 C5 129.31(14) . . ?
C46 Cs1 C5 98.59(16) 1_545 . ?
O2 Cs3 C43 101.35(14) . . ?
O2 Cs3 C61 121.22(12) . . ?
C43 Cs3 C61 107.27(13) . . ?
O2 Cs3 C60 116.65(11) . . ?
C43 Cs3 C60 85.43(13) . . ?
C61 Cs3 C60 24.71(11) . . ?
O2 Cs3 C34 122.97(15) . . ?
C43 Cs3 C34 102.54(15) . . ?
C61 Cs3 C34 99.41(15) . . ?
C60 Cs3 C34 116.23(15) . . ?
O2 Cs3 C35 104.34(16) . . ?
C43 Cs3 C35 94.62(14) . . ?
C61 Cs3 C35 122.68(16) . . ?
C60 Cs3 C35 138.20(16) . . ?
C34 Cs3 C35 23.30(17) . . ?
O2 Cs3 C33 117.19(13) . . ?
C43 Cs3 C33 125.27(15) . . ?
C61 Cs3 C33 85.24(14) . . ?
C60 Cs3 C33 107.50(14) . . ?
C34 Cs3 C33 23.76(15) . . ?
C35 Cs3 C33 41.18(16) . . ?
O2 Cs3 C42 119.42(13) . . ?
C43 Cs3 C42 24.17(15) . . ?
C61 Cs3 C42 106.14(13) . . ?
C60 Cs3 C42 91.01(12) . . ?
C34 Cs3 C42 78.98(14) . . ?
C35 Cs3 C42 74.95(14) . . ?
C33 Cs3 C42 101.19(14) . . ?
O2 Cs3 C36 83.12(14) . . ?
C43 Cs3 C36 107.26(14) . . ?
C61 Cs3 C36 131.73(13) . . ?
C60 Cs3 C36 154.54(13) . . ?
C34 Cs3 C36 40.39(17) . . ?
C35 Cs3 C36 22.83(16) . . ?
C33 Cs3 C36 47.12(16) . . ?
C42 Cs3 C36 92.56(14) . . ?
O2 Cs3 C32 94.53(11) . . ?
C43 Cs3 C32 142.16(13) . . ?
C61 Cs3 C32 92.86(12) . . ?
C60 Cs3 C32 117.53(12) . . ?
C34 Cs3 C32 41.39(14) . . ?
C35 Cs3 C32 47.92(14) . . ?
C33 Cs3 C32 23.27(13) . . ?
C42 Cs3 C32 119.92(13) . . ?
C36 Cs3 C32 40.74(13) . . ?
O2 Cs3 C62 101.86(11) . . ?
C43 Cs3 C62 127.05(12) . . ?
C61 Cs3 C62 23.11(11) . . ?
C60 Cs3 C62 41.65(11) . . ?
C34 Cs3 C62 103.39(14) . . ?
C35 Cs3 C62 124.05(14) . . ?
C33 Cs3 C62 82.87(13) . . ?
C42 Cs3 C62 129.21(12) . . ?
C36 Cs3 C62 122.29(12) . . ?
C32 Cs3 C62 81.70(11) . . ?
O2 Cs3 C31 78.05(12) . . ?
C43 Cs3 C31 130.08(13) . . ?
C61 Cs3 C31 115.43(12) . . ?
C60 Cs3 C31 140.12(12) . . ?
C34 Cs3 C31 47.37(15) . . ?
C35 Cs3 C31 40.53(15) . . ?
C33 Cs3 C31 40.56(14) . . ?
C42 Cs3 C31 114.65(13) . . ?
C36 Cs3 C31 22.91(13) . . ?
C32 Cs3 C31 23.27(12) . . ?
C62 Cs3 C31 101.06(11) . . ?
O1 Cs2 C30 97.13(13) . . ?
O1 Cs2 C68 89.4(2) . . ?
C30 Cs2 C68 121.02(18) . . ?
O1 Cs2 C29 103.15(12) . . ?
C30 Cs2 C29 23.69(13) . . ?
C68 Cs2 C29 142.65(19) . . ?
O1 Cs2 C64 93.53(17) . 2_666 ?
C30 Cs2 C64 95.01(19) . 2_666 ?
C68 Cs2 C64 26.0(2) . 2_666 ?
C29 Cs2 C64 117.01(19) . 2_666 ?
O1 Cs2 C50 107.77(17) . 1_545 ?
C30 Cs2 C50 139.9(2) . 1_545 ?
C68 Cs2 C50 90.8(2) . 1_545 ?
C29 Cs2 C50 117.4(2) . 1_545 ?
C64 Cs2 C50 113.8(2) 2_666 1_545 ?
O1 Cs2 C51 127.69(16) . 1_545 ?
C30 Cs2 C51 117.7(2) . 1_545 ?
C68 Cs2 C51 102.3(3) . 1_545 ?
C29 Cs2 C51 97.4(2) . 1_545 ?
C64 Cs2 C51 118.7(2) 2_666 1_545 ?
C50 Cs2 C51 23.6(2) 1_545 1_545 ?
O1 Cs2 C64 115.33(17) . . ?
C30 Cs2 C64 83.80(18) . . ?
C68 Cs2 C64 42.4(3) . . ?
C29 Cs2 C64 101.57(18) . . ?
C64 Cs2 C64 23.5(3) 2_666 . ?
C50 Cs2 C64 111.6(2) 1_545 . ?
C51 Cs2 C64 106.6(2) 1_545 . ?
O1 Cs2 C67 105.7(2) . . ?
C30 Cs2 C67 132.04(18) . . ?
C68 Cs2 C67 22.8(2) . . ?
C29 Cs2 C67 145.4(2) . . ?
C64 Cs2 C67 43.0(2) 2_666 . ?
C50 Cs2 C67 70.8(2) 1_545 . ?
C51 Cs2 C67 79.7(3) 1_545 . ?
C64 Cs2 C67 48.4(2) . . ?
O1 Cs2 C49 86.58(14) . 1_545 ?
C30 Cs2 C49 136.81(16) . 1_545 ?
C68 Cs2 C49 101.96(19) . 1_545 ?
C29 Cs2 C49 113.63(16) . 1_545 ?
C64 Cs2 C49 127.8(2) 2_666 1_545 ?
C50 Cs2 C49 23.96(17) 1_545 1_545 ?
C51 Cs2 C49 41.21(18) 1_545 1_545 ?
C64 Cs2 C49 133.05(19) . 1_545 ?
C67 Cs2 C49 86.9(2) . 1_545 ?
O1 Cs2 C66 128.1(2) . . ?
C30 Cs2 C66 116.43(19) . . ?
C68 Cs2 C66 39.9(3) . . ?
C29 Cs2 C66 123.7(2) . . ?
C64 Cs2 C66 48.0(2) 2_666 . ?
C50 Cs2 C66 71.38(19) 1_545 . ?
C51 Cs2 C66 70.8(2) 1_545 . ?
C64 Cs2 C66 40.3(2) . . ?
C67 Cs2 C66 22.9(2) . . ?
C49 Cs2 C66 93.12(18) 1_545 . ?
O1 Cs2 C65 133.58(18) . . ?
C30 Cs2 C65 93.40(18) . . ?
C68 Cs2 C65 47.5(3) . . ?
C29 Cs2 C65 104.30(18) . . ?
C64 Cs2 C65 40.4(2) 2_666 . ?
C50 Cs2 C65 91.6(2) 1_545 . ?
C51 Cs2 C65 84.6(2) 1_545 . ?
C64 Cs2 C65 22.0(2) . . ?
C67 Cs2 C65 41.2(2) . . ?
C49 Cs2 C65 114.83(19) 1_545 . ?
C66 Cs2 C65 23.4(2) . . ?
C76 O2 C73 104.9(5) . . ?
C76 O2 Cs3 105.6(4) . . ?
C73 O2 Cs3 107.4(4) . . ?
C76 O2 Cs4 121.4(4) . . ?
C73 O2 Cs4 116.6(3) . . ?
Cs3 O2 Cs4 99.53(11) . . ?
C80 O1 C77 104.9(5) . . ?
C80 O1 Cs2 127.2(4) . . ?
C77 O1 Cs2 114.3(5) . . ?
C80 O1 Cs1 102.0(4) . . ?
C77 O1 Cs1 108.8(4) . . ?
Cs2 O1 Cs1 97.40(12) . . ?
C58 C59 C60 117.3(4) . . ?
C58 C59 C63 123.2(4) . 2_667 ?
C60 C59 C63 119.5(4) . 2_667 ?
C58 C59 Cs4 79.2(3) . 2_667 ?
C60 C59 Cs4 78.0(3) . 2_667 ?
C63 C59 Cs4 111.4(3) 2_667 2_667 ?
C58 C59 Cs3 114.2(3) . . ?
C60 C59 Cs3 69.4(2) . . ?
C63 C59 Cs3 86.8(2) 2_667 . ?
Cs4 C59 Cs3 147.40(14) 2_667 . ?
C62 C63 C63 119.6(5) . 2_667 ?
C62 C63 C59 121.6(4) . 2_667 ?
C63 C63 C59 118.7(5) 2_667 2_667 ?
C62 C63 Cs3 69.2(3) . . ?
C63 C63 Cs3 80.5(4) 2_667 . ?
C59 C63 Cs3 121.4(3) 2_667 . ?
C62 C63 Cs3 122.6(3) . 2_667 ?
C63 C63 Cs3 77.6(4) 2_667 2_667 ?
C59 C63 Cs3 70.5(2) 2_667 2_667 ?
Cs3 C63 Cs3 158.12(12) . 2_667 ?
C57 C58 C59 122.2(4) . . ?
C57 C58 Cs4 79.9(3) . 2_667 ?
C59 C58 Cs4 77.0(3) . 2_667 ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
Cs4 C58 H58 114.5 2_667 . ?
C55 C60 C59 119.6(4) . . ?
C55 C60 C61 121.3(4) . . ?
C59 C60 C61 119.1(4) . . ?
C55 C60 Cs3 106.5(3) . . ?
C59 C60 Cs3 87.1(3) . . ?
C61 C60 Cs3 76.6(3) . . ?
C55 C60 Cs4 80.3(3) . 2_667 ?
C59 C60 Cs4 77.5(2) . 2_667 ?
C61 C60 Cs4 112.2(3) . 2_667 ?
Cs3 C60 Cs4 164.50(15) . 2_667 ?
C19 C24 C23 118.9(5) . . ?
C19 C24 C25 121.9(5) . . ?
C23 C24 C25 119.2(5) . . ?
C62 C61 C60 120.8(4) . . ?
C62 C61 Cs3 85.8(3) . . ?
C60 C61 Cs3 78.7(3) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
Cs3 C61 H61 118.8 . . ?
C22 C23 C24 117.7(5) . . ?
C22 C23 C28 122.6(5) . . ?
C24 C23 C28 119.7(5) . . ?
C22 C23 Cs4 81.9(3) . . ?
C24 C23 Cs4 124.5(3) . . ?
C28 C23 Cs4 65.2(3) . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 C32 121.9(5) . . ?
C28 C27 C32 119.1(5) . . ?
C26 C27 Cs1 69.7(3) . . ?
C28 C27 Cs1 101.8(3) . . ?
C32 C27 Cs1 96.5(3) . . ?
C33 C32 C31 118.3(5) . . ?
C33 C32 C27 122.5(5) . . ?
C31 C32 C27 119.1(5) . . ?
C33 C32 Cs3 75.1(3) . . ?
C31 C32 Cs3 81.0(3) . . ?
C27 C32 Cs3 114.7(3) . . ?
C61 C62 C63 122.2(4) . . ?
C61 C62 Cs3 71.0(3) . . ?
C63 C62 Cs3 88.9(3) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
Cs3 C62 H62 118.6 . . ?
C58 C57 C56 119.9(4) . . ?
C58 C57 Cs4 76.7(3) . 2_667 ?
C56 C57 Cs4 78.9(3) . 2_667 ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
Cs4 C57 H57 114.9 2_667 . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 C23 122.6(5) . . ?
C27 C28 C23 118.7(4) . . ?
C29 C28 Cs4 69.8(3) . . ?
C27 C28 Cs4 107.2(3) . . ?
C23 C28 Cs4 91.9(3) . . ?
C36 C31 C30 122.3(5) . . ?
C36 C31 C32 118.6(6) . . ?
C30 C31 C32 119.1(5) . . ?
C36 C31 Cs3 75.7(3) . . ?
C30 C31 Cs3 120.3(3) . . ?
C32 C31 Cs3 75.8(3) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 Cs1 67.4(3) . . ?
C24 C25 Cs1 102.6(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
Cs1 C25 H25 99.7 . . ?
C25 C26 C27 122.6(5) . . ?
C25 C26 Cs1 89.9(3) . . ?
C27 C26 Cs1 86.7(3) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
Cs1 C26 H26 93.6 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 C41 121.1(5) . . ?
C45 C46 C41 118.6(5) . . ?
C47 C46 Cs1 115.3(4) . 1_565 ?
C45 C46 Cs1 70.7(3) . 1_565 ?
C41 C46 Cs1 84.8(3) . 1_565 ?
C56 C55 C60 121.1(4) . . ?
C56 C55 Cs4 79.2(3) . 2_667 ?
C60 C55 Cs4 75.9(3) . 2_667 ?
C56 C55 H55 119.5 . . ?
C60 C55 H55 119.5 . . ?
Cs4 C55 H55 116.0 2_667 . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 Cs4 77.7(3) . 2_667 ?
C57 C56 Cs4 77.8(3) . 2_667 ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
Cs4 C56 H56 115.1 2_667 . ?
C37 C42 C43 123.2(6) . . ?
C37 C42 C41 117.8(6) . . ?
C43 C42 C41 118.9(5) . . ?
C37 C42 Cs3 90.6(3) . . ?
C43 C42 Cs3 70.7(3) . . ?
C41 C42 Cs3 107.8(3) . . ?
C37 C42 Cs1 122.1(3) . 1_565 ?
C43 C42 Cs1 67.6(3) . 1_565 ?
C41 C42 Cs1 82.9(3) . 1_565 ?
Cs3 C42 Cs1 136.63(19) . 1_565 ?
C40 C41 C42 117.2(6) . . ?
C40 C41 C46 123.7(5) . . ?
C42 C41 C46 119.2(5) . . ?
C40 C41 Cs1 123.8(4) . 1_565 ?
C42 C41 Cs1 74.9(3) . 1_565 ?
C46 C41 Cs1 72.4(3) . 1_565 ?
C30 C29 C28 122.9(5) . . ?
C30 C29 Cs4 96.6(3) . . ?
C28 C29 Cs4 86.0(3) . . ?
C30 C29 Cs2 77.5(3) . . ?
C28 C29 Cs2 109.7(3) . . ?
Cs4 C29 Cs2 163.99(18) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
Cs4 C29 H29 87.3 . . ?
Cs2 C29 H29 82.7 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 Cs2 78.8(3) . . ?
C31 C30 Cs2 102.9(3) . . ?
C29 C30 Cs4 61.4(3) . . ?
C31 C30 Cs4 109.4(3) . . ?
Cs2 C30 Cs4 137.57(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
Cs2 C30 H30 88.4 . . ?
Cs4 C30 H30 98.5 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 Cs4 128.6(4) . . ?
C23 C22 Cs4 76.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
Cs4 C22 H22 66.1 . . ?
C38 C37 C42 123.0(6) . . ?
C38 C37 Cs3 119.5(4) . . ?
C42 C37 Cs3 67.2(3) . . ?
C38 C37 H37 118.5 . . ?
C42 C37 H37 118.5 . . ?
Cs3 C37 H37 83.7 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 Cs1 72.8(3) . . ?
C12 C11 Cs1 94.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
Cs1 C11 H11 102.9 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 C54 122.4(5) . . ?
C46 C45 C54 118.0(5) . . ?
C44 C45 Cs1 73.5(3) . 1_565 ?
C46 C45 Cs1 85.7(3) . 1_565 ?
C54 C45 Cs1 110.6(3) . 1_565 ?
C43 C44 C45 121.7(5) . . ?
C43 C44 Cs1 81.8(3) . 1_565 ?
C45 C44 Cs1 82.6(3) . 1_565 ?
C43 C44 Cs3 60.4(3) . . ?
C45 C44 Cs3 107.1(3) . . ?
Cs1 C44 Cs3 140.71(19) 1_565 . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
Cs1 C44 H44 106.2 1_565 . ?
Cs3 C44 H44 101.8 . . ?
C20 C19 C24 121.7(5) . . ?
C20 C19 H19 119.1 . . ?
C24 C19 H19 119.1 . . ?
C44 C43 C42 121.6(5) . . ?
C44 C43 Cs3 98.1(3) . . ?
C42 C43 Cs3 85.2(3) . . ?
C44 C43 Cs1 74.4(3) . 1_565 ?
C42 C43 Cs1 89.5(3) . 1_565 ?
Cs3 C43 Cs1 166.70(19) . 1_565 ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
Cs3 C43 H43 86.7 . . ?
Cs1 C43 H43 106.6 1_565 . ?
C14 C13 C18 119.1(7) . . ?
C14 C13 C12 117.7(6) . . ?
C18 C13 C12 123.1(8) . . ?
C35 C36 C31 121.4(6) . . ?
C35 C36 Cs3 74.5(3) . . ?
C31 C36 Cs3 81.4(3) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
Cs3 C36 H36 115.2 . . ?
O2 C73 C74 105.7(6) . . ?
O2 C73 Cs3 51.0(3) . . ?
C74 C73 Cs3 141.0(4) . . ?
O2 C73 H73A 110.6 . . ?
C74 C73 H73A 110.6 . . ?
Cs3 C73 H73A 63.8 . . ?
O2 C73 H73B 110.6 . . ?
C74 C73 H73B 110.6 . . ?
Cs3 C73 H73B 107.4 . . ?
H73A C73 H73B 108.7 . . ?
C53 C54 C49 118.9(6) . . ?
C53 C54 C45 121.7(6) . . ?
C49 C54 C45 119.4(6) . . ?
C53 C54 Cs2 80.8(3) . 1_565 ?
C49 C54 Cs2 69.9(3) . 1_565 ?
C45 C54 Cs2 120.1(3) . 1_565 ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 Cs3 81.7(3) . . ?
C34 C33 Cs3 76.1(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
Cs3 C33 H33 113.0 . . ?
C46 C47 C48 121.5(6) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C13 C14 C15 117.3(7) . . ?
C13 C14 C9 121.9(6) . . ?
C15 C14 C9 120.9(7) . . ?
C11 C12 C13 121.6(6) . . ?
C11 C12 Cs1 63.6(3) . . ?
C13 C12 Cs1 94.0(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
Cs1 C12 H12 112.6 . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 C5 121.1(6) . . ?
C9 C10 C5 118.4(6) . . ?
C11 C10 Cs1 83.1(3) . . ?
C9 C10 Cs1 90.3(3) . . ?
C5 C10 Cs1 92.8(4) . . ?
C11 C10 Cs4 115.9(4) . 1_455 ?
C9 C10 Cs4 74.9(3) . 1_455 ?
C5 C10 Cs4 82.8(4) . 1_455 ?
Cs1 C10 Cs4 159.9(2) . 1_455 ?
C48 C49 C54 120.0(6) . . ?
C48 C49 C50 122.2(7) . . ?
C54 C49 C50 117.8(7) . . ?
C48 C49 Cs2 108.9(4) . 1_565 ?
C54 C49 Cs2 87.7(3) . 1_565 ?
C50 C49 Cs2 72.6(4) . 1_565 ?
C37 C38 C39 117.9(7) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 C14 121.8(7) . . ?
C10 C9 C14 117.0(6) . . ?
C8 C9 Cs4 77.3(4) . 1_455 ?
C10 C9 Cs4 80.9(3) . 1_455 ?
C14 C9 Cs4 110.4(4) . 1_455 ?
C8 C9 Cs1 108.2(4) . . ?
C10 C9 Cs1 65.7(3) . . ?
C14 C9 Cs1 96.9(3) . . ?
Cs4 C9 Cs1 144.0(2) 1_455 . ?
C5 C6 C1 117.1(12) . . ?
C5 C6 C7 118.6(8) . . ?
C1 C6 C7 124.2(12) . . ?
C5 C6 Cs4 83.0(4) . 1_455 ?
C1 C6 Cs4 115.9(6) . 1_455 ?
C7 C6 Cs4 73.6(5) . 1_455 ?
C39 C40 C41 123.5(6) . . ?
C39 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C16 C15 C14 120.4(9) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C4 C5 C6 119.5(9) . . ?
C4 C5 C10 121.5(8) . . ?
C6 C5 C10 119.0(8) . . ?
C4 C5 Cs4 124.1(5) . 1_455 ?
C6 C5 Cs4 74.1(4) . 1_455 ?
C10 C5 Cs4 73.2(3) . 1_455 ?
C4 C5 Cs1 95.6(5) . . ?
C6 C5 Cs1 110.8(5) . . ?
C10 C5 Cs1 63.2(3) . . ?
Cs4 C5 Cs1 132.4(2) 1_455 . ?
C17 C18 C13 122.0(10) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C7 C8 C9 119.9(8) . . ?
C7 C8 Cs4 78.5(5) . 1_455 ?
C9 C8 Cs4 78.9(4) . 1_455 ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
Cs4 C8 H8 113.1 1_455 . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 Cs3 77.2(4) . . ?
C36 C35 Cs3 82.7(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
Cs3 C35 H35 110.5 . . ?
C74 C75 C76 104.4(6) . . ?
C74 C75 H75A 110.9 . . ?
C76 C75 H75A 110.9 . . ?
C74 C75 H75B 110.9 . . ?
C76 C75 H75B 110.9 . . ?
H75A C75 H75B 108.9 . . ?
C75 C74 C73 106.0(6) . . ?
C75 C74 H74A 110.5 . . ?
C73 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C47 C48 C49 120.7(6) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C52 C53 C54 122.8(8) . . ?
C52 C53 Cs2 74.8(4) . 1_565 ?
C54 C53 Cs2 77.6(3) . 1_565 ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
Cs2 C53 H53 119.8 1_565 . ?
C35 C34 C33 120.3(6) . . ?
C35 C34 Cs3 79.5(4) . . ?
C33 C34 Cs3 80.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
Cs3 C34 H34 110.8 . . ?
O2 C76 C75 105.7(6) . . ?
O2 C76 Cs3 52.6(3) . . ?
C75 C76 Cs3 146.2(5) . . ?
O2 C76 H76A 110.6 . . ?
C75 C76 H76A 110.6 . . ?
Cs3 C76 H76A 102.1 . . ?
O2 C76 H76B 110.6 . . ?
C75 C76 H76B 110.6 . . ?
Cs3 C76 H76B 64.8 . . ?
H76A C76 H76B 108.7 . . ?
C17 C16 C15 121.4(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C51 C50 C49 119.7(8) . . ?
C51 C50 Cs2 81.6(4) . 1_565 ?
C49 C50 Cs2 83.4(4) . 1_565 ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
Cs2 C50 H50 105.0 1_565 . ?
C68 C67 C66 118.6(10) . . ?
C68 C67 C72 122.5(10) . . ?
C66 C67 C72 118.8(10) . . ?
C68 C67 Cs2 72.9(5) . . ?
C66 C67 Cs2 82.9(5) . . ?
C72 C67 Cs2 115.4(5) . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 Cs2 84.3(5) . 1_565 ?
C51 C52 Cs2 70.7(5) . 1_565 ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
Cs2 C52 H52 115.3 1_565 . ?
O1 C80 C79 107.6(6) . . ?
O1 C80 Cs1 55.5(3) . . ?
C79 C80 Cs1 144.1(5) . . ?
O1 C80 H80A 110.2 . . ?
C79 C80 H80A 110.2 . . ?
Cs1 C80 H80A 59.4 . . ?
O1 C80 H80B 110.2 . . ?
C79 C80 H80B 110.2 . . ?
Cs1 C80 H80B 105.6 . . ?
H80A C80 H80B 108.5 . . ?
C65 C64 C64 123.0(11) . 2_666 ?
C65 C64 C68 120.7(10) . 2_666 ?
C64 C64 C68 116.2(10) 2_666 2_666 ?
C65 C64 Cs2 108.8(5) . 2_666 ?
C64 C64 Cs2 82.3(6) 2_666 2_666 ?
C68 C64 Cs2 76.5(4) 2_666 2_666 ?
C65 C64 Cs2 84.6(5) . . ?
C64 C64 Cs2 74.2(6) 2_666 . ?
C68 C64 Cs2 113.8(5) 2_666 . ?
Cs2 C64 Cs2 156.5(3) 2_666 . ?
C52 C51 C50 121.3(8) . . ?
C52 C51 Cs2 87.2(5) . 1_565 ?
C50 C51 Cs2 74.8(4) . 1_565 ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
Cs2 C51 H51 108.5 1_565 . ?
C3 C4 C5 121.5(12) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C64 C65 C66 119.6(10) . . ?
C64 C65 Cs2 73.3(5) . . ?
C66 C65 Cs2 78.3(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
Cs2 C65 H65 120.2 . . ?
C67 C68 C69 116.7(9) . . ?
C67 C68 C64 122.0(11) . 2_666 ?
C69 C68 C64 121.3(10) . 2_666 ?
C67 C68 Cs2 84.3(5) . . ?
C69 C68 Cs2 107.6(6) . . ?
C64 C68 Cs2 77.5(4) 2_666 . ?
C77 C78 C79 107.0(7) . . ?
C77 C78 H78A 110.3 . . ?
C79 C78 H78A 110.3 . . ?
C77 C78 H78B 110.3 . . ?
C79 C78 H78B 110.3 . . ?
H78A C78 H78B 108.6 . . ?
C8 C7 C6 122.4(8) . . ?
C8 C7 Cs4 78.1(5) . 1_455 ?
C6 C7 Cs4 81.8(5) . 1_455 ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
Cs4 C7 H7 111.2 1_455 . ?
C67 C66 C65 120.5(10) . . ?
C67 C66 Cs2 74.1(5) . . ?
C65 C66 Cs2 78.3(5) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
Cs2 C66 H66 119.7 . . ?
C71 C72 C67 119.0(10) . . ?
C71 C72 H72 120.5 . . ?
C67 C72 H72 120.5 . . ?
C78 C79 C80 103.1(6) . . ?
C78 C79 H79A 111.1 . . ?
C80 C79 H79A 111.1 . . ?
C78 C79 H79B 111.1 . . ?
C80 C79 H79B 111.1 . . ?
H79A C79 H79B 109.1 . . ?
C16 C17 C18 119.7(9) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
O1 C77 C78 108.4(7) . . ?
O1 C77 Cs1 50.0(3) . . ?
C78 C77 Cs1 133.6(6) . . ?
O1 C77 Cs2 45.7(3) . . ?
C78 C77 Cs2 124.3(6) . . ?
Cs1 C77 Cs2 73.57(14) . . ?
O1 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 . . ?
Cs1 C77 H77A 116.0 . . ?
Cs2 C77 H77A 64.3 . . ?
O1 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 . . ?
Cs1 C77 H77B 61.0 . . ?
Cs2 C77 H77B 124.6 . . ?
H77A C77 H77B 108.4 . . ?
C2 C1 C6 123.7(16) . . ?
C2 C1 H1 118.1 . . ?
C6 C1 H1 118.1 . . ?
C72 C71 C70 119.3(10) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C1 C2 C3 117.6(12) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 120.2(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C68 C69 C70 121.9(11) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C71 C70 C69 120.5(12) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C83 C82 C81 105.7(17) . . ?
C83 C82 H82 127.1 . . ?
C81 C82 H82 127.1 . . ?
C82 C83 C84 113(2) . . ?
C82 C83 H83 123.5 . . ?
C84 C83 H83 123.5 . . ?
C83 C84 O3 103.6(17) . . ?
C83 C84 H84 128.2 . . ?
O3 C84 H84 128.2 . . ?
C82 C81 O3 108.3(16) . . ?
C82 C81 H81A 110.0 . . ?
O3 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
O3 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C84 O3 C81 104.2(17) . . ?

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
C60 C59 C58 C57 1.4(7) . . . . ?
C63 C59 C58 C57 -177.5(4) 2_667 . . . ?
Cs4 C59 C58 C57 -68.9(4) 2_667 . . . ?
Cs3 C59 C58 C57 79.8(5) . . . . ?
C60 C59 C58 Cs4 70.4(4) . . . 2_667 ?
C63 C59 C58 Cs4 -108.6(4) 2_667 . . 2_667 ?
Cs3 C59 C58 Cs4 148.7(2) . . . 2_667 ?
C58 C59 C60 C55 0.0(7) . . . . ?
C63 C59 C60 C55 179.0(4) 2_667 . . . ?
Cs4 C59 C60 C55 71.0(4) 2_667 . . . ?
Cs3 C59 C60 C55 -107.4(4) . . . . ?
C58 C59 C60 C61 -179.7(4) . . . . ?
C63 C59 C60 C61 -0.7(7) 2_667 . . . ?
Cs4 C59 C60 C61 -108.6(4) 2_667 . . . ?
Cs3 C59 C60 C61 72.9(4) . . . . ?
C58 C59 C60 Cs3 107.4(4) . . . . ?
C63 C59 C60 Cs3 -73.6(4) 2_667 . . . ?
Cs4 C59 C60 Cs3 178.45(12) 2_667 . . . ?
C58 C59 C60 Cs4 -71.0(4) . . . 2_667 ?
C63 C59 C60 Cs4 107.9(4) 2_667 . . 2_667 ?
Cs3 C59 C60 Cs4 -178.45(12) . . . 2_667 ?
C55 C60 C61 C62 179.6(5) . . . . ?
C59 C60 C61 C62 -0.8(7) . . . . ?
Cs3 C60 C61 C62 78.2(5) . . . . ?
Cs4 C60 C61 C62 -88.4(5) 2_667 . . . ?
C55 C60 C61 Cs3 101.4(4) . . . . ?
C59 C60 C61 Cs3 -78.9(4) . . . . ?
Cs4 C60 C61 Cs3 -166.6(2) 2_667 . . . ?
C19 C24 C23 C22 -4.1(7) . . . . ?
C25 C24 C23 C22 172.9(5) . . . . ?
C19 C24 C23 C28 177.4(4) . . . . ?
C25 C24 C23 C28 -5.5(7) . . . . ?
C19 C24 C23 Cs4 -103.7(4) . . . . ?
C25 C24 C23 Cs4 73.3(5) . . . . ?
C26 C27 C32 C33 -5.3(7) . . . . ?
C28 C27 C32 C33 172.2(5) . . . . ?
Cs1 C27 C32 C33 64.8(5) . . . . ?
C26 C27 C32 C31 175.6(4) . . . . ?
C28 C27 C32 C31 -6.9(7) . . . . ?
Cs1 C27 C32 C31 -114.3(4) . . . . ?
C26 C27 C32 Cs3 82.3(5) . . . . ?
C28 C27 C32 Cs3 -100.2(4) . . . . ?
Cs1 C27 C32 Cs3 152.34(18) . . . . ?
C60 C61 C62 C63 1.9(8) . . . . ?
Cs3 C61 C62 C63 76.1(5) . . . . ?
C60 C61 C62 Cs3 -74.2(5) . . . . ?
C63 C63 C62 C61 -1.5(9) 2_667 . . . ?
C59 C63 C62 C61 178.5(5) 2_667 . . . ?
Cs3 C63 C62 C61 -66.7(5) . . . . ?
Cs3 C63 C62 C61 92.6(5) 2_667 . . . ?
C63 C63 C62 Cs3 65.2(6) 2_667 . . . ?
C59 C63 C62 Cs3 -114.8(4) 2_667 . . . ?
Cs3 C63 C62 Cs3 159.3(2) 2_667 . . . ?
C59 C58 C57 C56 -1.3(7) . . . . ?
Cs4 C58 C57 C56 -68.7(4) 2_667 . . . ?
C59 C58 C57 Cs4 67.5(4) . . . 2_667 ?
C26 C27 C28 C29 -179.1(4) . . . . ?
C32 C27 C28 C29 3.3(7) . . . . ?
Cs1 C27 C28 C29 107.7(4) . . . . ?
C26 C27 C28 C23 -1.2(7) . . . . ?
C32 C27 C28 C23 -178.7(4) . . . . ?
Cs1 C27 C28 C23 -74.3(4) . . . . ?
C26 C27 C28 Cs4 -103.2(4) . . . . ?
C32 C27 C28 Cs4 79.2(4) . . . . ?
Cs1 C27 C28 Cs4 -176.40(13) . . . . ?
C22 C23 C28 C29 5.8(7) . . . . ?
C24 C23 C28 C29 -175.8(4) . . . . ?
Cs4 C23 C28 C29 67.1(4) . . . . ?
C22 C23 C28 C27 -172.1(5) . . . . ?
C24 C23 C28 C27 6.3(7) . . . . ?
Cs4 C23 C28 C27 -110.8(4) . . . . ?
C22 C23 C28 Cs4 -61.3(5) . . . . ?
C24 C23 C28 Cs4 117.1(4) . . . . ?
C33 C32 C31 C36 3.0(7) . . . . ?
C27 C32 C31 C36 -177.9(4) . . . . ?
Cs3 C32 C31 C36 -64.6(4) . . . . ?
C33 C32 C31 C30 -175.5(5) . . . . ?
C27 C32 C31 C30 3.7(7) . . . . ?
Cs3 C32 C31 C30 117.0(4) . . . . ?
C33 C32 C31 Cs3 67.5(4) . . . . ?
C27 C32 C31 Cs3 -113.3(4) . . . . ?
C19 C24 C25 C26 176.6(5) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C19 C24 C25 Cs1 -112.5(4) . . . . ?
C23 C24 C25 Cs1 70.6(4) . . . . ?
C24 C25 C26 C27 5.8(7) . . . . ?
Cs1 C25 C26 C27 -85.9(4) . . . . ?
C24 C25 C26 Cs1 91.7(4) . . . . ?
C28 C27 C26 C25 -4.9(7) . . . . ?
C32 C27 C26 C25 172.6(4) . . . . ?
Cs1 C27 C26 C25 87.7(4) . . . . ?
C28 C27 C26 Cs1 -92.6(4) . . . . ?
C32 C27 C26 Cs1 84.9(4) . . . . ?
C59 C60 C55 C56 -1.6(7) . . . . ?
C61 C60 C55 C56 178.0(5) . . . . ?
Cs3 C60 C55 C56 -97.8(5) . . . . ?
Cs4 C60 C55 C56 67.9(4) 2_667 . . . ?
C59 C60 C55 Cs4 -69.5(4) . . . 2_667 ?
C61 C60 C55 Cs4 110.2(4) . . . 2_667 ?
Cs3 C60 C55 Cs4 -165.71(18) . . . 2_667 ?
C60 C55 C56 C57 1.8(7) . . . . ?
Cs4 C55 C56 C57 67.9(4) 2_667 . . . ?
C60 C55 C56 Cs4 -66.1(4) . . . 2_667 ?
C58 C57 C56 C55 -0.4(7) . . . . ?
Cs4 C57 C56 C55 -67.9(4) 2_667 . . . ?
C58 C57 C56 Cs4 67.5(4) . . . 2_667 ?
C37 C42 C41 C40 2.1(7) . . . . ?
C43 C42 C41 C40 179.9(5) . . . . ?
Cs3 C42 C41 C40 102.6(5) . . . . ?
Cs1 C42 C41 C40 -120.6(5) 1_565 . . . ?
C37 C42 C41 C46 -178.0(5) . . . . ?
C43 C42 C41 C46 -0.2(7) . . . . ?
Cs3 C42 C41 C46 -77.5(5) . . . . ?
Cs1 C42 C41 C46 59.3(4) 1_565 . . . ?
C37 C42 C41 Cs1 122.7(5) . . . 1_565 ?
C43 C42 C41 Cs1 -59.5(4) . . . 1_565 ?
Cs3 C42 C41 Cs1 -136.8(3) . . . 1_565 ?
C47 C46 C41 C40 2.8(8) . . . . ?
C45 C46 C41 C40 -176.1(5) . . . . ?
Cs1 C46 C41 C40 119.3(5) 1_565 . . . ?
C47 C46 C41 C42 -177.1(5) . . . . ?
C45 C46 C41 C42 4.0(7) . . . . ?
Cs1 C46 C41 C42 -60.6(4) 1_565 . . . ?
C47 C46 C41 Cs1 -116.5(5) . . . 1_565 ?
C45 C46 C41 Cs1 64.6(4) . . . 1_565 ?
C27 C28 C29 C30 3.7(8) . . . . ?
C23 C28 C29 C30 -174.2(5) . . . . ?
Cs4 C28 C29 C30 -95.3(5) . . . . ?
C27 C28 C29 Cs4 99.0(4) . . . . ?
C23 C28 C29 Cs4 -78.9(4) . . . . ?
C27 C28 C29 Cs2 -83.9(5) . . . . ?
C23 C28 C29 Cs2 98.2(5) . . . . ?
Cs4 C28 C29 Cs2 177.1(3) . . . . ?
C28 C29 C30 C31 -7.1(8) . . . . ?
Cs4 C29 C30 C31 -96.7(5) . . . . ?
Cs2 C29 C30 C31 98.4(5) . . . . ?
C28 C29 C30 Cs2 -105.6(5) . . . . ?
Cs4 C29 C30 Cs2 164.89(17) . . . . ?
C28 C29 C30 Cs4 89.5(5) . . . . ?
Cs2 C29 C30 Cs4 -164.89(17) . . . . ?
C36 C31 C30 C29 -175.2(5) . . . . ?
C32 C31 C30 C29 3.2(7) . . . . ?
Cs3 C31 C30 C29 93.1(5) . . . . ?
C36 C31 C30 Cs2 -90.7(5) . . . . ?
C32 C31 C30 Cs2 87.7(4) . . . . ?
Cs3 C31 C30 Cs2 177.59(17) . . . . ?
C36 C31 C30 Cs4 117.3(4) . . . . ?
C32 C31 C30 Cs4 -64.3(5) . . . . ?
Cs3 C31 C30 Cs4 25.6(4) . . . . ?
C24 C23 C22 C21 2.6(8) . . . . ?
C28 C23 C22 C21 -179.0(5) . . . . ?
Cs4 C23 C22 C21 127.5(5) . . . . ?
C24 C23 C22 Cs4 -124.8(4) . . . . ?
C28 C23 C22 Cs4 53.6(4) . . . . ?
C43 C42 C37 C38 -178.5(6) . . . . ?
C41 C42 C37 C38 -0.8(8) . . . . ?
Cs3 C42 C37 C38 -111.3(6) . . . . ?
Cs1 C42 C37 C38 98.8(6) 1_565 . . . ?
C43 C42 C37 Cs3 -67.2(5) . . . . ?
C41 C42 C37 Cs3 110.6(4) . . . . ?
Cs1 C42 C37 Cs3 -149.9(4) 1_565 . . . ?
C47 C46 C45 C44 176.8(5) . . . . ?
C41 C46 C45 C44 -4.2(7) . . . . ?
Cs1 C46 C45 C44 68.2(4) 1_565 . . . ?
C47 C46 C45 C54 -2.5(7) . . . . ?
C41 C46 C45 C54 176.4(4) . . . . ?
Cs1 C46 C45 C54 -111.1(4) 1_565 . . . ?
C47 C46 C45 Cs1 108.6(5) . . . 1_565 ?
C41 C46 C45 Cs1 -72.4(4) . . . 1_565 ?
C46 C45 C44 C43 0.6(7) . . . . ?
C54 C45 C44 C43 179.9(5) . . . . ?
Cs1 C45 C44 C43 75.5(5) 1_565 . . . ?
C46 C45 C44 Cs1 -75.0(4) . . . 1_565 ?
C54 C45 C44 Cs1 104.3(5) . . . 1_565 ?
C46 C45 C44 Cs3 66.0(5) . . . . ?
C54 C45 C44 Cs3 -114.7(4) . . . . ?
Cs1 C45 C44 Cs3 141.0(2) 1_565 . . . ?
C23 C24 C19 C20 2.2(7) . . . . ?
C25 C24 C19 C20 -174.7(5) . . . . ?
C45 C44 C43 C42 3.5(8) . . . . ?
Cs1 C44 C43 C42 79.5(5) 1_565 . . . ?
Cs3 C44 C43 C42 -89.3(5) . . . . ?
C45 C44 C43 Cs3 92.8(5) . . . . ?
Cs1 C44 C43 Cs3 168.74(17) 1_565 . . . ?
C45 C44 C43 Cs1 -76.0(4) . . . 1_565 ?
Cs3 C44 C43 Cs1 -168.74(17) . . . 1_565 ?
C37 C42 C43 C44 174.1(5) . . . . ?
C41 C42 C43 C44 -3.6(8) . . . . ?
Cs3 C42 C43 C44 96.6(5) . . . . ?
Cs1 C42 C43 C44 -71.3(5) 1_565 . . . ?
C37 C42 C43 Cs3 77.5(5) . . . . ?
C41 C42 C43 Cs3 -100.1(4) . . . . ?
Cs1 C42 C43 Cs3 -167.82(18) 1_565 . . . ?
C37 C42 C43 Cs1 -114.6(5) . . . 1_565 ?
C41 C42 C43 Cs1 67.7(4) . . . 1_565 ?
Cs3 C42 C43 Cs1 167.82(18) . . . 1_565 ?
C30 C31 C36 C35 177.1(5) . . . . ?
C32 C31 C36 C35 -1.3(8) . . . . ?
Cs3 C31 C36 C35 -65.9(5) . . . . ?
C30 C31 C36 Cs3 -117.0(5) . . . . ?
C32 C31 C36 Cs3 64.6(4) . . . . ?
C76 O2 C73 C74 32.2(7) . . . . ?
Cs3 O2 C73 C74 144.1(4) . . . . ?
Cs4 O2 C73 C74 -105.3(5) . . . . ?
C76 O2 C73 Cs3 -112.0(5) . . . . ?
Cs4 O2 C73 Cs3 110.5(3) . . . . ?
C44 C45 C54 C53 0.7(8) . . . . ?
C46 C45 C54 C53 180.0(5) . . . . ?
Cs1 C45 C54 C53 83.7(6) 1_565 . . . ?
C44 C45 C54 C49 179.9(5) . . . . ?
C46 C45 C54 C49 -0.8(7) . . . . ?
Cs1 C45 C54 C49 -97.0(5) 1_565 . . . ?
C44 C45 C54 Cs2 -97.5(5) . . . 1_565 ?
C46 C45 C54 Cs2 81.9(5) . . . 1_565 ?
Cs1 C45 C54 Cs2 -14.4(5) 1_565 . . 1_565 ?
C24 C19 C20 C21 1.5(8) . . . . ?
C19 C20 C21 C22 -3.0(8) . . . . ?
C23 C22 C21 C20 0.9(8) . . . . ?
Cs4 C22 C21 C20 99.5(6) . . . . ?
C31 C32 C33 C34 -2.5(8) . . . . ?
C27 C32 C33 C34 178.3(5) . . . . ?
Cs3 C32 C33 C34 68.3(5) . . . . ?
C31 C32 C33 Cs3 -70.8(4) . . . . ?
C27 C32 C33 Cs3 110.1(4) . . . . ?
C45 C46 C47 C48 3.0(9) . . . . ?
C41 C46 C47 C48 -175.9(6) . . . . ?
Cs1 C46 C47 C48 84.5(7) 1_565 . . . ?
C18 C13 C14 C15 -1.8(8) . . . . ?
C12 C13 C14 C15 176.8(5) . . . . ?
C18 C13 C14 C9 179.6(5) . . . . ?
C12 C13 C14 C9 -1.8(8) . . . . ?
C10 C11 C12 C13 5.1(9) . . . . ?
Cs1 C11 C12 C13 77.7(6) . . . . ?
C10 C11 C12 Cs1 -72.6(5) . . . . ?
C14 C13 C12 C11 -3.3(9) . . . . ?
C18 C13 C12 C11 175.3(6) . . . . ?
C14 C13 C12 Cs1 58.0(5) . . . . ?
C18 C13 C12 Cs1 -123.4(6) . . . . ?
C12 C11 C10 C9 -1.7(9) . . . . ?
Cs1 C11 C10 C9 -86.3(5) . . . . ?
C12 C11 C10 C5 173.7(6) . . . . ?
Cs1 C11 C10 C5 89.1(5) . . . . ?
C12 C11 C10 Cs1 84.6(5) . . . . ?
C12 C11 C10 Cs4 -88.7(6) . . . 1_455 ?
Cs1 C11 C10 Cs4 -173.3(4) . . . 1_455 ?
C53 C54 C49 C48 -177.2(6) . . . . ?
C45 C54 C49 C48 3.5(9) . . . . ?
Cs2 C54 C49 C48 -110.5(6) 1_565 . . . ?
C53 C54 C49 C50 2.3(8) . . . . ?
C45 C54 C49 C50 -177.0(5) . . . . ?
Cs2 C54 C49 C50 68.9(5) 1_565 . . . ?
C53 C54 C49 Cs2 -66.7(5) . . . 1_565 ?
C45 C54 C49 Cs2 114.0(4) . . . 1_565 ?
C42 C37 C38 C39 0.0(10) . . . . ?
Cs3 C37 C38 C39 -80.6(7) . . . . ?
C11 C10 C9 C8 179.4(5) . . . . ?
C5 C10 C9 C8 3.9(8) . . . . ?
Cs1 C10 C9 C8 97.3(5) . . . . ?
Cs4 C10 C9 C8 -69.0(5) 1_455 . . . ?
C11 C10 C9 C14 -3.2(8) . . . . ?
C5 C10 C9 C14 -178.7(5) . . . . ?
Cs1 C10 C9 C14 -85.3(5) . . . . ?
Cs4 C10 C9 C14 108.3(5) 1_455 . . . ?
C11 C10 C9 Cs4 -111.5(5) . . . 1_455 ?
C5 C10 C9 Cs4 73.0(5) . . . 1_455 ?
Cs1 C10 C9 Cs4 166.34(19) . . . 1_455 ?
C11 C10 C9 Cs1 82.1(5) . . . . ?
C5 C10 C9 Cs1 -93.4(5) . . . . ?
Cs4 C10 C9 Cs1 -166.34(19) 1_455 . . . ?
C13 C14 C9 C8 -177.7(6) . . . . ?
C15 C14 C9 C8 3.8(9) . . . . ?
C13 C14 C9 C10 5.0(8) . . . . ?
C15 C14 C9 C10 -173.6(5) . . . . ?
C13 C14 C9 Cs4 94.9(5) . . . 1_455 ?
C15 C14 C9 Cs4 -83.6(6) . . . 1_455 ?
C13 C14 C9 Cs1 -61.3(5) . . . . ?
C15 C14 C9 Cs1 120.2(5) . . . . ?
C42 C41 C40 C39 -2.9(9) . . . . ?
C46 C41 C40 C39 177.2(6) . . . . ?
Cs1 C41 C40 C39 -92.3(8) 1_565 . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C9 C14 C15 C16 -179.3(6) . . . . ?
C1 C6 C5 C4 5.0(11) . . . . ?
C7 C6 C5 C4 -172.4(7) . . . . ?
Cs4 C6 C5 C4 120.6(6) 1_455 . . . ?
C1 C6 C5 C10 -175.5(7) . . . . ?
C7 C6 C5 C10 7.2(10) . . . . ?
Cs4 C6 C5 C10 -59.8(6) 1_455 . . . ?
C1 C6 C5 Cs4 -115.6(8) . . . 1_455 ?
C7 C6 C5 Cs4 67.0(6) . . . 1_455 ?
C1 C6 C5 Cs1 114.5(8) . . . . ?
C7 C6 C5 Cs1 -62.9(8) . . . . ?
Cs4 C6 C5 Cs1 -129.9(3) 1_455 . . . ?
C11 C10 C5 C4 -4.1(9) . . . . ?
C9 C10 C5 C4 171.4(6) . . . . ?
Cs1 C10 C5 C4 79.5(6) . . . . ?
Cs4 C10 C5 C4 -120.1(6) 1_455 . . . ?
C11 C10 C5 C6 176.3(6) . . . . ?
C9 C10 C5 C6 -8.2(9) . . . . ?
Cs1 C10 C5 C6 -100.0(6) . . . . ?
Cs4 C10 C5 C6 60.3(6) 1_455 . . . ?
C11 C10 C5 Cs4 116.0(5) . . . 1_455 ?
C9 C10 C5 Cs4 -68.5(5) . . . 1_455 ?
Cs1 C10 C5 Cs4 -160.34(19) . . . 1_455 ?
C11 C10 C5 Cs1 -83.6(5) . . . . ?
C9 C10 C5 Cs1 91.9(5) . . . . ?
Cs4 C10 C5 Cs1 160.34(19) 1_455 . . . ?
C14 C13 C18 C17 2.4(10) . . . . ?
C12 C13 C18 C17 -176.1(7) . . . . ?
C10 C9 C8 C7 1.3(10) . . . . ?
C14 C9 C8 C7 -175.9(6) . . . . ?
Cs4 C9 C8 C7 -69.6(6) 1_455 . . . ?
Cs1 C9 C8 C7 73.4(7) . . . . ?
C10 C9 C8 Cs4 70.9(5) . . . 1_455 ?
C14 C9 C8 Cs4 -106.3(5) . . . 1_455 ?
Cs1 C9 C8 Cs4 143.0(3) . . . 1_455 ?
C31 C36 C35 C34 -1.0(9) . . . . ?
Cs3 C36 C35 C34 -70.5(5) . . . . ?
C31 C36 C35 Cs3 69.5(5) . . . . ?
C76 C75 C74 C73 -7.5(8) . . . . ?
O2 C73 C74 C75 -14.5(7) . . . . ?
Cs3 C73 C74 C75 31.7(10) . . . . ?
C46 C47 C48 C49 -0.2(10) . . . . ?
C54 C49 C48 C47 -3.2(10) . . . . ?
C50 C49 C48 C47 177.4(6) . . . . ?
Cs2 C49 C48 C47 -101.7(7) 1_565 . . . ?
C49 C54 C53 C52 -1.7(10) . . . . ?
C45 C54 C53 C52 177.6(6) . . . . ?
Cs2 C54 C53 C52 -62.6(6) 1_565 . . . ?
C49 C54 C53 Cs2 60.9(5) . . . 1_565 ?
C45 C54 C53 Cs2 -119.8(5) . . . 1_565 ?
C36 C35 C34 C33 1.5(9) . . . . ?
Cs3 C35 C34 C33 -71.9(5) . . . . ?
C36 C35 C34 Cs3 73.4(5) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
Cs3 C33 C34 C35 71.5(6) . . . . ?
C32 C33 C34 Cs3 -71.2(5) . . . . ?
C73 O2 C76 C75 -37.3(7) . . . . ?
Cs3 O2 C76 C75 -150.6(5) . . . . ?
Cs4 O2 C76 C75 97.6(6) . . . . ?
C73 O2 C76 Cs3 113.3(4) . . . . ?
Cs4 O2 C76 Cs3 -111.8(4) . . . . ?
C74 C75 C76 O2 27.6(8) . . . . ?
C74 C75 C76 Cs3 -17.0(10) . . . . ?
C14 C15 C16 C17 -3.0(12) . . . . ?
C48 C49 C50 C51 178.1(7) . . . . ?
C54 C49 C50 C51 -1.3(10) . . . . ?
Cs2 C49 C50 C51 76.4(6) 1_565 . . . ?
C48 C49 C50 Cs2 101.7(6) . . . 1_565 ?
C54 C49 C50 Cs2 -77.7(5) . . . 1_565 ?
C41 C40 C39 C38 2.2(11) . . . . ?
C37 C38 C39 C40 -0.6(11) . . . . ?
C54 C53 C52 C51 0.0(11) . . . . ?
Cs2 C53 C52 C51 -64.0(7) 1_565 . . . ?
C54 C53 C52 Cs2 64.0(6) . . . 1_565 ?
C77 O1 C80 C79 30.9(8) . . . . ?
Cs2 O1 C80 C79 -106.5(6) . . . . ?
Cs1 O1 C80 C79 144.4(6) . . . . ?
C77 O1 C80 Cs1 -113.5(5) . . . . ?
Cs2 O1 C80 Cs1 109.1(4) . . . . ?
C53 C52 C51 C50 1.0(12) . . . . ?
Cs2 C52 C51 C50 -70.3(7) 1_565 . . . ?
C53 C52 C51 Cs2 71.3(7) . . . 1_565 ?
C49 C50 C51 C52 -0.4(11) . . . . ?
Cs2 C50 C51 C52 77.1(7) 1_565 . . . ?
C49 C50 C51 Cs2 -77.4(6) . . . 1_565 ?
C6 C5 C4 C3 -3.0(12) . . . . ?
C10 C5 C4 C3 177.5(7) . . . . ?
Cs4 C5 C4 C3 87.1(9) 1_455 . . . ?
Cs1 C5 C4 C3 -120.7(8) . . . . ?
C64 C64 C65 C66 -1.7(13) 2_666 . . . ?
C68 C64 C65 C66 -179.9(7) 2_666 . . . ?
Cs2 C64 C65 C66 -94.7(8) 2_666 . . . ?
Cs2 C64 C65 C66 65.6(7) . . . . ?
C64 C64 C65 Cs2 -67.2(9) 2_666 . . . ?
C68 C64 C65 Cs2 114.6(7) 2_666 . . . ?
Cs2 C64 C65 Cs2 -160.3(5) 2_666 . . . ?
C66 C67 C68 C69 -178.5(8) . . . . ?
C72 C67 C68 C69 2.8(12) . . . . ?
Cs2 C67 C68 C69 -106.9(8) . . . . ?
C66 C67 C68 C64 -0.3(11) . . . 2_666 ?
C72 C67 C68 C64 -179.0(7) . . . 2_666 ?
Cs2 C67 C68 C64 71.4(6) . . . 2_666 ?
C66 C67 C68 Cs2 -71.6(7) . . . . ?
C72 C67 C68 Cs2 109.6(7) . . . . ?
C9 C8 C7 C6 -2.4(11) . . . . ?
Cs4 C8 C7 C6 -72.2(7) 1_455 . . . ?
C9 C8 C7 Cs4 69.8(6) . . . 1_455 ?
C5 C6 C7 C8 -2.0(12) . . . . ?
C1 C6 C7 C8 -179.1(8) . . . . ?
Cs4 C6 C7 C8 70.3(7) 1_455 . . . ?
C5 C6 C7 Cs4 -72.3(6) . . . 1_455 ?
C1 C6 C7 Cs4 110.6(8) . . . 1_455 ?
C68 C67 C66 C65 0.4(11) . . . . ?
C72 C67 C66 C65 179.2(7) . . . . ?
Cs2 C67 C66 C65 -65.7(7) . . . . ?
C68 C67 C66 Cs2 66.1(6) . . . . ?
C72 C67 C66 Cs2 -115.1(7) . . . . ?
C64 C65 C66 C67 0.5(11) . . . . ?
Cs2 C65 C66 C67 63.5(7) . . . . ?
C64 C65 C66 Cs2 -63.0(7) . . . . ?
C68 C67 C72 C71 -3.1(12) . . . . ?
C66 C67 C72 C71 178.2(8) . . . . ?
Cs2 C67 C72 C71 82.1(9) . . . . ?
C77 C78 C79 C80 11.3(10) . . . . ?
O1 C80 C79 C78 -26.2(9) . . . . ?
Cs1 C80 C79 C78 28.6(12) . . . . ?
C15 C16 C17 C18 3.5(13) . . . . ?
C13 C18 C17 C16 -3.2(12) . . . . ?
C80 O1 C77 C78 -23.5(9) . . . . ?
Cs2 O1 C77 C78 120.3(7) . . . . ?
Cs1 O1 C77 C78 -132.0(7) . . . . ?
C80 O1 C77 Cs1 108.6(5) . . . . ?
Cs2 O1 C77 Cs1 -107.6(3) . . . . ?
C80 O1 C77 Cs2 -143.8(6) . . . . ?
Cs1 O1 C77 Cs2 107.6(3) . . . . ?
C79 C78 C77 O1 7.0(11) . . . . ?
C79 C78 C77 Cs1 -44.7(11) . . . . ?
C79 C78 C77 Cs2 55.5(9) . . . . ?
C5 C6 C1 C2 -1.0(17) . . . . ?
C7 C6 C1 C2 176.2(12) . . . . ?
Cs4 C6 C1 C2 -96.5(14) 1_455 . . . ?
C67 C72 C71 C70 2.0(13) . . . . ?
C6 C1 C2 C3 -5(2) . . . . ?
C5 C4 C3 C2 -3.1(15) . . . . ?
C1 C2 C3 C4 6.9(19) . . . . ?
C67 C68 C69 C70 -1.6(13) . . . . ?
C64 C68 C69 C70 -179.8(8) 2_666 . . . ?
Cs2 C68 C69 C70 -94.1(10) . . . . ?
C72 C71 C70 C69 -0.9(15) . . . . ?
C68 C69 C70 C71 0.7(15) . . . . ?
C81 C82 C83 C84 6(4) . . . . ?
C82 C83 C84 O3 8(3) . . . . ?
C83 C82 C81 O3 -18(3) . . . . ?
C83 C84 O3 C81 -18(2) . . . . ?
C82 C81 O3 C84 23(3) . . . . ?

_refine_diff_density_max         2.278
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.125


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
