# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tr19
_database_code_depnum_ccdc_archive 'CCDC 2250001'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H16 Cl F5 O2'
_chemical_formula_weight         1175.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.3251(6)
_cell_length_b                   23.2390(10)
_cell_length_c                   25.9460(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9240.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58300
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32.5

_exptl_crystal_description       needle
_exptl_crystal_colour            deep-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             4736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.905
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78613
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         33.959
_diffrn_reflns_theta_full        32.555
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8867
_reflns_number_gt                7677
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8867
_refine_ls_number_parameters     830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
F1 F 1.13589(8) 0.04273(5) 0.55056(5) 0.0260(3) Uani 1 1 d . . . . .
F2 F 1.29691(9) -0.00354(6) 0.55568(5) 0.0325(3) Uani 1 1 d . . . . .
F3 F 1.37350(9) -0.04622(5) 0.46934(6) 0.0335(3) Uani 1 1 d . . . . .
F4 F 1.28776(9) -0.04497(5) 0.37831(5) 0.0299(3) Uani 1 1 d . . . . .
F9 F 1.12498(9) -0.00093(5) 0.37305(5) 0.0282(3) Uani 1 1 d . . . . .
O1 O 1.04397(9) 0.09967(5) 0.42657(5) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.89790(9) 0.09877(6) 0.41834(5) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.97592(12) 0.22993(8) 0.26634(7) 0.0122(4) Uani 1 1 d . . . . .
C2 C 1.03499(12) 0.27126(8) 0.24015(7) 0.0126(4) Uani 1 1 d . . . . .
C3 C 1.10530(12) 0.23932(8) 0.21685(7) 0.0141(4) Uani 1 1 d . . . . .
C4 C 1.08618(12) 0.17856(8) 0.22154(7) 0.0143(4) Uani 1 1 d . . . . .
C5 C 1.00382(13) 0.17206(7) 0.24774(7) 0.0128(4) Uani 1 1 d . . . . .
C6 C 0.94607(13) 0.12995(7) 0.23185(7) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.85263(13) 0.14220(8) 0.22642(7) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.81949(12) 0.19645(8) 0.23720(7) 0.0130(4) Uani 1 1 d . . . . .
C9 C 0.87200(12) 0.24346(8) 0.26069(7) 0.0119(4) Uani 1 1 d . . . . .
C10 C 0.85102(12) 0.29549(7) 0.22968(7) 0.0125(4) Uani 1 1 d . . . . .
C11 C 0.91324(13) 0.33397(7) 0.21215(7) 0.0143(4) Uani 1 1 d . . . . .
C12 C 1.00661(13) 0.32181(7) 0.21759(7) 0.0136(4) Uani 1 1 d . . . . .
C13 C 1.05025(12) 0.34334(7) 0.17197(7) 0.0143(4) Uani 1 1 d . . . . .
C14 C 1.12064(12) 0.31357(8) 0.15051(7) 0.0155(4) Uani 1 1 d . . . . .
C15 C 1.14861(12) 0.26018(8) 0.17365(7) 0.0152(4) Uani 1 1 d . . . . .
C16 C 1.17393(12) 0.22101(8) 0.13283(7) 0.0161(4) Uani 1 1 d . . . . .
C17 C 1.15599(13) 0.16246(8) 0.13713(7) 0.0171(4) Uani 1 1 d . . . . .
C18 C 1.11123(13) 0.14081(8) 0.18252(7) 0.0165(4) Uani 1 1 d . . . . .
C19 C 1.05207(13) 0.09606(7) 0.16658(8) 0.0165(4) Uani 1 1 d . . . . .
C20 C 0.97089(13) 0.09123(7) 0.19043(7) 0.0160(4) Uani 1 1 d . . . . .
C21 C 0.89430(13) 0.07926(7) 0.15980(8) 0.0170(4) Uani 1 1 d . . . . .
C22 C 0.82124(13) 0.11080(8) 0.18179(7) 0.0164(4) Uani 1 1 d . . . . .
C23 C 0.75828(12) 0.13457(8) 0.14923(7) 0.0162(4) Uani 1 1 d . . . . .
C24 C 0.72559(12) 0.19145(8) 0.15975(7) 0.0156(4) Uani 1 1 d . . . . .
C25 C 0.75722(12) 0.22187(8) 0.20215(7) 0.0137(4) Uani 1 1 d . . . . .
C26 C 0.77657(12) 0.28264(8) 0.19769(7) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.76334(12) 0.31077(8) 0.15095(7) 0.0151(4) Uani 1 1 d . . . . .
C28 C 0.82730(13) 0.35184(7) 0.13323(7) 0.0152(4) Uani 1 1 d . . . . .
C29 C 0.90096(13) 0.36261(7) 0.16306(7) 0.0148(4) Uani 1 1 d . . . . .
C30 C 0.98520(13) 0.36877(7) 0.13854(7) 0.0152(4) Uani 1 1 d . . . . .
C31 C 0.99270(13) 0.36365(7) 0.08522(7) 0.0162(4) Uani 1 1 d . . . . .
C32 C 1.06567(13) 0.33217(8) 0.06305(7) 0.0166(4) Uani 1 1 d . . . . .
C33 C 1.12807(13) 0.30767(8) 0.09503(7) 0.0167(4) Uani 1 1 d . . . . .
C34 C 1.16131(12) 0.25043(8) 0.08422(7) 0.0160(4) Uani 1 1 d . . . . .
C35 C 1.13021(13) 0.21992(8) 0.04177(7) 0.0171(4) Uani 1 1 d . . . . .
C36 C 1.11099(13) 0.15892(8) 0.04602(7) 0.0176(4) Uani 1 1 d . . . . .
C37 C 1.12390(13) 0.13074(8) 0.09296(8) 0.0177(4) Uani 1 1 d . . . . .
C38 C 1.05946(13) 0.08962(8) 0.11110(8) 0.0177(4) Uani 1 1 d . . . . .
C39 C 0.98556(14) 0.07825(7) 0.08164(7) 0.0178(4) Uani 1 1 d . . . . .
C40 C 0.90145(14) 0.07298(7) 0.10672(8) 0.0178(4) Uani 1 1 d . . . . .
C41 C 0.83650(13) 0.09856(8) 0.07296(7) 0.0178(4) Uani 1 1 d . . . . .
C42 C 0.76595(13) 0.12832(8) 0.09382(7) 0.0171(4) Uani 1 1 d . . . . .
C43 C 0.73760(13) 0.18167(8) 0.07009(7) 0.0175(4) Uani 1 1 d . . . . .
C44 C 0.71268(12) 0.22073(8) 0.11086(7) 0.0162(4) Uani 1 1 d . . . . .
C45 C 0.73120(12) 0.27931(8) 0.10662(7) 0.0157(4) Uani 1 1 d . . . . .
C46 C 0.77520(13) 0.30118(8) 0.06124(7) 0.0170(4) Uani 1 1 d . . . . .
C47 C 0.83479(13) 0.34612(8) 0.07777(7) 0.0161(4) Uani 1 1 d . . . . .
C48 C 0.91588(13) 0.35172(7) 0.05424(7) 0.0161(4) Uani 1 1 d . . . . .
C49 C 0.94124(14) 0.31255(8) 0.01336(7) 0.0169(4) Uani 1 1 d . . . . .
C50 C 1.03330(13) 0.30047(8) 0.01878(7) 0.0167(4) Uani 1 1 d . . . . .
C51 C 1.06514(13) 0.24539(8) 0.00820(7) 0.0168(4) Uani 1 1 d . . . . .
C52 C 1.00552(13) 0.20060(8) -0.00802(7) 0.0166(4) Uani 1 1 d . . . . .
C53 C 1.03403(13) 0.14706(8) 0.01560(7) 0.0171(4) Uani 1 1 d . . . . .
C54 C 0.97262(14) 0.10749(8) 0.03280(7) 0.0185(4) Uani 1 1 d . . . . .
C55 C 0.88023(13) 0.11964(8) 0.02737(7) 0.0173(4) Uani 1 1 d . . . . .
C56 C 0.85274(13) 0.17079(8) 0.00460(7) 0.0171(4) Uani 1 1 d . . . . .
C57 C 0.78033(13) 0.20250(8) 0.02642(7) 0.0167(4) Uani 1 1 d . . . . .
C58 C 0.79976(13) 0.26341(8) 0.02211(7) 0.0163(4) Uani 1 1 d . . . . .
C59 C 0.88396(13) 0.26941(8) -0.00246(7) 0.0163(4) Uani 1 1 d . . . . .
C60 C 0.91716(13) 0.21195(8) -0.01343(7) 0.0159(4) Uani 1 1 d . . . . .
C78 C 0.91879(12) 0.24271(8) 0.31229(7) 0.0132(4) Uani 1 1 d . . . . .
C79 C 0.90005(12) 0.19244(8) 0.34839(7) 0.0151(4) Uani 1 1 d . . . . .
H79A H 0.8777 0.1595 0.3281 0.018 Uiso 1 1 calc R U . . .
H79B H 0.8544 0.2038 0.3734 0.018 Uiso 1 1 calc R U . . .
C80 C 0.98212(13) 0.17411(8) 0.37753(7) 0.0149(4) Uani 1 1 d . . . . .
H80A H 1.0296 0.1668 0.3525 0.018 Uiso 1 1 calc R U . . .
H80B H 1.0009 0.2058 0.4005 0.018 Uiso 1 1 calc R U . . .
C81 C 0.96690(12) 0.12075(8) 0.40922(7) 0.0142(4) Uani 1 1 d . . . . .
C82 C 1.03615(13) 0.04762(8) 0.45687(8) 0.0197(4) Uani 1 1 d . . . . .
H82A H 0.9962 0.0202 0.4397 0.024 Uiso 1 1 calc R U . . .
H82B H 1.0124 0.0566 0.4914 0.024 Uiso 1 1 calc R U . . .
C83 C 1.12536(13) 0.02204(8) 0.46160(8) 0.0190(4) Uani 1 1 d . . . . .
C84 C 1.16612(14) -0.00158(8) 0.41831(8) 0.0205(4) Uani 1 1 d . . . . .
C85 C 1.24848(14) -0.02483(8) 0.42071(9) 0.0222(4) Uani 1 1 d . . . . .
C86 C 1.29220(14) -0.02569(8) 0.46720(9) 0.0239(5) Uani 1 1 d . . . . .
C87 C 1.25371(15) -0.00340(8) 0.51116(8) 0.0231(4) Uani 1 1 d . . . . .
C88 C 1.17142(14) 0.02053(8) 0.50764(8) 0.0196(4) Uani 1 1 d . . . . .
C89 C 0.93199(12) 0.29992(8) 0.33854(7) 0.0141(4) Uani 1 1 d . . . . .
C90 C 0.86024(14) 0.33416(9) 0.35078(7) 0.0186(4) Uani 1 1 d . . . . .
H90 H 0.8032 0.3220 0.3415 0.022 Uiso 1 1 calc R U . . .
C91 C 0.87167(15) 0.38614(9) 0.37662(8) 0.0231(4) Uani 1 1 d . . . . .
H91 H 0.8225 0.4093 0.3848 0.028 Uiso 1 1 calc R U . . .
C92 C 0.95465(15) 0.40407(8) 0.39039(8) 0.0233(4) Uani 1 1 d . . . . .
H92 H 0.9625 0.4396 0.4078 0.028 Uiso 1 1 calc R U . . .
C93 C 1.02623(14) 0.37000(9) 0.37866(8) 0.0207(4) Uani 1 1 d . . . . .
H93 H 1.0831 0.3821 0.3885 0.025 Uiso 1 1 calc R U . . .
C94 C 1.01498(13) 0.31821(8) 0.35259(7) 0.0173(4) Uani 1 1 d . . . . .
H94 H 1.0643 0.2952 0.3443 0.021 Uiso 1 1 calc R U . . .
Cl1 Cl 0.97971(4) 0.46619(3) 0.24966(3) 0.0354(2) Uani 0.902(2) 1 d . . P . .
Cl1A Cl 1.0001(7) 0.5168(4) 0.1883(4) 0.070(3) Uani 0.098(2) 1 d . . P . .
C95 C 1.08836(16) 0.47667(10) 0.23139(9) 0.0299(5) Uani 1 1 d . . . . .
C96 C 1.10705(18) 0.51151(10) 0.19090(10) 0.0356(6) Uani 1 1 d . . . . .
H96 H 1.0613 0.5297 0.1723 0.043 Uiso 1 1 calc R U . . .
C97 C 1.19190(18) 0.52021(10) 0.17703(10) 0.0359(6) Uani 1 1 d . . . . .
H97 H 1.2051 0.5444 0.1486 0.043 Uiso 1 1 calc R U . . .
C98 C 1.25864(18) 0.49414(11) 0.20406(11) 0.0388(6) Uani 1 1 d . . . . .
H98 H 1.3176 0.5007 0.1944 0.047 Uiso 1 1 calc R U . . .
C99 C 1.2398(2) 0.45831(13) 0.24534(12) 0.0467(7) Uani 1 1 d . . . . .
H99 H 1.2856 0.4401 0.2638 0.056 Uiso 1 1 calc R U . . .
C100 C 1.15288(19) 0.44928(12) 0.25953(10) 0.0397(6) Uani 1 1 d . . . . .
H100 H 1.1385 0.4250 0.2877 0.048 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
F1 C88 1.343(2) . ?
F2 C87 1.331(3) . ?
F3 C86 1.335(2) . ?
F4 C85 1.339(2) . ?
F9 C84 1.333(2) . ?
O1 C81 1.356(2) . ?
O1 C82 1.447(2) . ?
O2 C81 1.198(2) . ?
C1 C2 1.484(2) . ?
C1 C5 1.491(2) . ?
C1 C78 1.509(2) . ?
C1 C9 1.630(2) . ?
C2 C12 1.383(3) . ?
C2 C3 1.441(3) . ?
C3 C15 1.390(3) . ?
C3 C4 1.447(3) . ?
C4 C18 1.394(3) . ?
C4 C5 1.442(3) . ?
C5 C6 1.383(3) . ?
C6 C20 1.452(3) . ?
C6 C7 1.467(3) . ?
C7 C8 1.388(3) . ?
C7 C22 1.451(3) . ?
C8 C25 1.444(3) . ?
C8 C9 1.487(2) . ?
C9 C10 1.488(2) . ?
C9 C78 1.519(2) . ?
C10 C11 1.384(3) . ?
C10 C26 1.442(3) . ?
C11 C29 1.449(3) . ?
C11 C12 1.465(3) . ?
C12 C13 1.449(3) . ?
C13 C14 1.397(3) . ?
C13 C30 1.448(3) . ?
C14 C15 1.443(3) . ?
C14 C33 1.451(3) . ?
C15 C16 1.449(3) . ?
C16 C17 1.393(3) . ?
C16 C34 1.448(3) . ?
C17 C37 1.449(3) . ?
C17 C18 1.453(3) . ?
C18 C19 1.440(3) . ?
C19 C20 1.394(3) . ?
C19 C38 1.452(3) . ?
C20 C21 1.445(3) . ?
C21 C40 1.389(3) . ?
C21 C22 1.455(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.440(3) . ?
C23 C42 1.450(3) . ?
C24 C25 1.394(3) . ?
C24 C44 1.453(3) . ?
C25 C26 1.448(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.443(3) . ?
C27 C45 1.449(3) . ?
C28 C29 1.391(3) . ?
C28 C47 1.450(3) . ?
C29 C30 1.446(3) . ?
C30 C31 1.393(3) . ?
C31 C48 1.452(3) . ?
C31 C32 1.455(3) . ?
C32 C33 1.388(3) . ?
C32 C50 1.452(3) . ?
C33 C34 1.452(3) . ?
C34 C35 1.394(3) . ?
C35 C51 1.450(3) . ?
C35 C36 1.452(3) . ?
C36 C37 1.397(3) . ?
C36 C53 1.446(3) . ?
C37 C38 1.453(3) . ?
C38 C39 1.392(3) . ?
C39 C40 1.449(3) . ?
C39 C54 1.452(3) . ?
C40 C41 1.453(3) . ?
C41 C42 1.393(3) . ?
C41 C55 1.445(3) . ?
C42 C43 1.451(3) . ?
C43 C57 1.395(3) . ?
C43 C44 1.445(3) . ?
C44 C45 1.395(3) . ?
C45 C46 1.449(3) . ?
C46 C58 1.394(3) . ?
C46 C47 1.452(3) . ?
C47 C48 1.391(3) . ?
C48 C49 1.451(3) . ?
C49 C59 1.394(3) . ?
C49 C50 1.445(3) . ?
C50 C51 1.397(3) . ?
C51 C52 1.448(3) . ?
C52 C60 1.387(3) . ?
C52 C53 1.454(3) . ?
C53 C54 1.389(3) . ?
C54 C55 1.451(3) . ?
C55 C56 1.393(3) . ?
C56 C57 1.447(3) . ?
C56 C60 1.452(3) . ?
C57 C58 1.451(3) . ?
C58 C59 1.446(3) . ?
C59 C60 1.457(3) . ?
C78 C89 1.507(2) . ?
C78 C79 1.525(2) . ?
C79 C80 1.528(3) . ?
C80 C81 1.506(2) . ?
C82 C83 1.496(3) . ?
C83 C88 1.388(3) . ?
C83 C84 1.397(3) . ?
C84 C85 1.374(3) . ?
C85 C86 1.380(3) . ?
C86 C87 1.385(3) . ?
C87 C88 1.381(3) . ?
C89 C94 1.390(3) . ?
C89 C90 1.394(3) . ?
C90 C91 1.393(3) . ?
C91 C92 1.385(3) . ?
C92 C93 1.387(3) . ?
C93 C94 1.391(3) . ?
Cl1 C95 1.748(3) . ?
Cl1 Cl1A 2.004(11) . ?
C95 C96 1.357(4) . ?
C95 C100 1.384(4) . ?
C96 C97 1.364(4) . ?
C97 C98 1.380(4) . ?
C98 C99 1.387(4) . ?
C99 C100 1.398(4) . ?

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
C81 O1 C82 114.22(15) . . ?
C2 C1 C5 105.10(15) . . ?
C2 C1 C78 126.04(16) . . ?
C5 C1 C78 126.83(16) . . ?
C2 C1 C9 115.47(14) . . ?
C5 C1 C9 115.15(15) . . ?
C78 C1 C9 57.73(11) . . ?
C12 C2 C3 119.67(17) . . ?
C12 C2 C1 123.47(17) . . ?
C3 C2 C1 108.35(15) . . ?
C15 C3 C2 121.04(17) . . ?
C15 C3 C4 120.32(17) . . ?
C2 C3 C4 108.41(16) . . ?
C18 C4 C5 121.19(17) . . ?
C18 C4 C3 119.82(17) . . ?
C5 C4 C3 108.61(16) . . ?
C6 C5 C4 119.61(17) . . ?
C6 C5 C1 123.46(17) . . ?
C4 C5 C1 108.01(15) . . ?
C5 C6 C20 119.44(18) . . ?
C5 C6 C7 121.08(17) . . ?
C20 C6 C7 107.75(16) . . ?
C8 C7 C22 119.76(17) . . ?
C8 C7 C6 120.96(17) . . ?
C22 C7 C6 107.63(16) . . ?
C7 C8 C25 119.10(16) . . ?
C7 C8 C9 123.49(17) . . ?
C25 C8 C9 108.37(15) . . ?
C10 C9 C8 104.97(15) . . ?
C10 C9 C78 126.03(15) . . ?
C8 C9 C78 127.46(16) . . ?
C10 C9 C1 114.62(15) . . ?
C8 C9 C1 115.08(15) . . ?
C78 C9 C1 57.13(11) . . ?
C11 C10 C26 119.31(16) . . ?
C11 C10 C9 123.64(17) . . ?
C26 C10 C9 108.31(15) . . ?
C10 C11 C29 119.73(17) . . ?
C10 C11 C12 121.10(16) . . ?
C29 C11 C12 107.46(16) . . ?
C2 C12 C13 119.61(17) . . ?
C2 C12 C11 120.79(16) . . ?
C13 C12 C11 107.79(16) . . ?
C14 C13 C30 119.67(17) . . ?
C14 C13 C12 120.72(17) . . ?
C30 C13 C12 108.22(16) . . ?
C13 C14 C15 119.29(17) . . ?
C13 C14 C33 120.19(17) . . ?
C15 C14 C33 107.95(16) . . ?
C3 C15 C14 119.56(17) . . ?
C3 C15 C16 119.87(17) . . ?
C14 C15 C16 108.39(16) . . ?
C17 C16 C34 120.32(18) . . ?
C17 C16 C15 120.15(17) . . ?
C34 C16 C15 107.71(17) . . ?
C16 C17 C37 120.06(18) . . ?
C16 C17 C18 119.77(17) . . ?
C37 C17 C18 107.74(17) . . ?
C4 C18 C19 119.33(18) . . ?
C4 C18 C17 120.07(17) . . ?
C19 C18 C17 108.33(17) . . ?
C20 C19 C18 119.49(17) . . ?
C20 C19 C38 120.10(18) . . ?
C18 C19 C38 108.07(17) . . ?
C19 C20 C21 119.77(18) . . ?
C19 C20 C6 120.83(17) . . ?
C21 C20 C6 108.27(17) . . ?
C40 C21 C20 120.09(18) . . ?
C40 C21 C22 120.16(18) . . ?
C20 C21 C22 108.22(16) . . ?
C23 C22 C7 120.87(17) . . ?
C23 C22 C21 119.59(17) . . ?
C7 C22 C21 108.13(17) . . ?
C22 C23 C24 119.26(17) . . ?
C22 C23 C42 120.29(18) . . ?
C24 C23 C42 107.95(16) . . ?
C25 C24 C23 119.61(17) . . ?
C25 C24 C44 119.91(17) . . ?
C23 C24 C44 108.17(16) . . ?
C24 C25 C8 121.27(17) . . ?
C24 C25 C26 120.17(17) . . ?
C8 C25 C26 108.29(16) . . ?
C27 C26 C10 121.29(17) . . ?
C27 C26 C25 119.84(17) . . ?
C10 C26 C25 108.54(16) . . ?
C26 C27 C28 119.26(17) . . ?
C26 C27 C45 120.26(17) . . ?
C28 C27 C45 108.16(16) . . ?
C29 C28 C27 119.52(17) . . ?
C29 C28 C47 120.29(17) . . ?
C27 C28 C47 108.02(16) . . ?
C28 C29 C30 119.82(17) . . ?
C28 C29 C11 120.77(17) . . ?
C30 C29 C11 108.43(16) . . ?
C31 C30 C29 120.14(18) . . ?
C31 C30 C13 120.22(17) . . ?
C29 C30 C13 108.10(16) . . ?
C30 C31 C48 119.93(18) . . ?
C30 C31 C32 119.94(17) . . ?
C48 C31 C32 107.96(16) . . ?
C33 C32 C50 120.00(17) . . ?
C33 C32 C31 119.96(17) . . ?
C50 C32 C31 107.78(17) . . ?
C32 C33 C14 120.02(18) . . ?
C32 C33 C34 120.14(17) . . ?
C14 C33 C34 107.81(16) . . ?
C35 C34 C16 119.59(17) . . ?
C35 C34 C33 119.92(18) . . ?
C16 C34 C33 108.14(16) . . ?
C34 C35 C51 120.13(17) . . ?
C34 C35 C36 120.39(18) . . ?
C51 C35 C36 107.74(17) . . ?
C37 C36 C53 120.15(18) . . ?
C37 C36 C35 119.68(18) . . ?
C53 C36 C35 108.06(17) . . ?
C36 C37 C17 119.95(18) . . ?
C36 C37 C38 119.65(18) . . ?
C17 C37 C38 108.01(17) . . ?
C39 C38 C19 120.05(18) . . ?
C39 C38 C37 120.01(18) . . ?
C19 C38 C37 107.85(17) . . ?
C38 C39 C40 119.56(17) . . ?
C38 C39 C54 120.12(18) . . ?
C40 C39 C54 108.07(17) . . ?
C21 C40 C39 120.43(18) . . ?
C21 C40 C41 120.04(18) . . ?
C39 C40 C41 107.70(17) . . ?
C42 C41 C55 120.64(18) . . ?
C42 C41 C40 120.05(18) . . ?
C55 C41 C40 108.33(18) . . ?
C41 C42 C23 119.86(18) . . ?
C41 C42 C43 119.47(18) . . ?
C23 C42 C43 108.11(17) . . ?
C57 C43 C44 120.04(17) . . ?
C57 C43 C42 120.02(18) . . ?
C44 C43 C42 107.77(17) . . ?
C45 C44 C43 120.10(18) . . ?
C45 C44 C24 119.87(17) . . ?
C43 C44 C24 107.99(17) . . ?
C44 C45 C27 119.94(17) . . ?
C44 C45 C46 120.07(17) . . ?
C27 C45 C46 108.04(17) . . ?
C58 C46 C45 119.77(17) . . ?
C58 C46 C47 119.89(18) . . ?
C45 C46 C47 107.76(16) . . ?
C48 C47 C28 119.86(17) . . ?
C48 C47 C46 119.98(17) . . ?
C28 C47 C46 108.01(16) . . ?
C47 C48 C49 120.11(17) . . ?
C47 C48 C31 119.96(17) . . ?
C49 C48 C31 107.90(17) . . ?
C59 C49 C50 120.23(17) . . ?
C59 C49 C48 119.85(18) . . ?
C50 C49 C48 108.20(17) . . ?
C51 C50 C49 119.98(18) . . ?
C51 C50 C32 120.07(18) . . ?
C49 C50 C32 108.17(17) . . ?
C50 C51 C52 119.71(18) . . ?
C50 C51 C35 119.74(18) . . ?
C52 C51 C35 108.36(16) . . ?
C60 C52 C51 120.60(17) . . ?
C60 C52 C53 119.91(18) . . ?
C51 C52 C53 107.64(17) . . ?
C54 C53 C36 120.23(18) . . ?
C54 C53 C52 119.88(18) . . ?
C36 C53 C52 108.19(17) . . ?
C53 C54 C55 120.07(18) . . ?
C53 C54 C39 119.84(18) . . ?
C55 C54 C39 108.02(17) . . ?
C56 C55 C41 119.76(18) . . ?
C56 C55 C54 120.18(18) . . ?
C41 C55 C54 107.88(17) . . ?
C55 C56 C57 120.03(18) . . ?
C55 C56 C60 119.55(18) . . ?
C57 C56 C60 108.18(16) . . ?
C43 C57 C56 120.07(18) . . ?
C43 C57 C58 119.81(17) . . ?
C56 C57 C58 108.02(17) . . ?
C46 C58 C59 120.08(18) . . ?
C46 C58 C57 120.20(18) . . ?
C59 C58 C57 108.13(17) . . ?
C49 C59 C58 120.09(17) . . ?
C49 C59 C60 119.78(18) . . ?
C58 C59 C60 108.02(17) . . ?
C52 C60 C56 120.41(17) . . ?
C52 C60 C59 119.70(17) . . ?
C56 C60 C59 107.66(17) . . ?
C89 C78 C1 116.92(15) . . ?
C89 C78 C9 116.83(15) . . ?
C1 C78 C9 65.14(12) . . ?
C89 C78 C79 115.07(15) . . ?
C1 C78 C79 116.36(15) . . ?
C9 C78 C79 117.47(15) . . ?
C78 C79 C80 111.25(15) . . ?
C81 C80 C79 111.85(15) . . ?
O2 C81 O1 123.32(17) . . ?
O2 C81 C80 126.56(17) . . ?
O1 C81 C80 110.12(15) . . ?
O1 C82 C83 107.52(15) . . ?
C88 C83 C84 117.03(19) . . ?
C88 C83 C82 123.06(19) . . ?
C84 C83 C82 119.91(19) . . ?
F9 C84 C85 118.60(19) . . ?
F9 C84 C83 119.49(19) . . ?
C85 C84 C83 121.9(2) . . ?
F4 C85 C84 120.9(2) . . ?
F4 C85 C86 119.7(2) . . ?
C84 C85 C86 119.4(2) . . ?
F3 C86 C85 119.6(2) . . ?
F3 C86 C87 119.8(2) . . ?
C85 C86 C87 120.5(2) . . ?
F2 C87 C88 120.8(2) . . ?
F2 C87 C86 120.1(2) . . ?
C88 C87 C86 119.0(2) . . ?
F1 C88 C87 118.04(19) . . ?
F1 C88 C83 119.87(18) . . ?
C87 C88 C83 122.10(19) . . ?
C94 C89 C90 119.18(17) . . ?
C94 C89 C78 120.73(17) . . ?
C90 C89 C78 120.04(17) . . ?
C91 C90 C89 120.37(19) . . ?
C92 C91 C90 120.04(19) . . ?
C91 C92 C93 119.87(18) . . ?
C92 C93 C94 120.16(19) . . ?
C89 C94 C93 120.37(19) . . ?
C95 Cl1 Cl1A 63.5(3) . . ?
C96 C95 C100 122.1(2) . . ?
C96 C95 Cl1 119.6(2) . . ?
C100 C95 Cl1 118.2(2) . . ?
C95 C96 C97 119.6(2) . . ?
C96 C97 C98 120.5(2) . . ?
C97 C98 C99 120.1(3) . . ?
C98 C99 C100 119.5(3) . . ?
C95 C100 C99 118.2(2) . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_F6
_database_code_depnum_ccdc_archive 'CCDC 2252121'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H24 Si2'
_chemical_formula_sum            'C74 H24 Si2'
_chemical_formula_weight         969.11

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'
Si Si 0.2541 0.3302 '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                   16.7411(6)
_cell_length_b                   16.5194(6)
_cell_length_c                   15.5566(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.254(2)
_cell_angle_gamma                90
_cell_volume                     4302.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7764
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      72.21

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.172
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26390
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         72.480
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7807
_reflns_number_gt                6896
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+3.5376P] 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         7807
_refine_ls_number_parameters     693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Si1 Si 0.30065(5) 0.04621(5) 0.72918(6) 0.02187(18) Uani 1 1 d . . . . .
Si2 Si 0.47212(6) 0.22605(6) 0.47343(6) 0.0280(2) Uani 1 1 d . . . . .
C1 C 0.20088(18) 0.39473(17) 0.58051(18) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.28037(18) 0.42611(18) 0.6075(2) 0.0196(6) Uani 1 1 d . . . . .
C3 C 0.28997(19) 0.50574(19) 0.5708(2) 0.0240(7) Uani 1 1 d . . . . .
C4 C 0.2152(2) 0.52978(19) 0.53207(19) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.1584(2) 0.46544(19) 0.54351(18) 0.0208(6) Uani 1 1 d . . . . .
C6 C 0.0802(2) 0.4845(2) 0.56232(19) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.03633(18) 0.44051(19) 0.6288(2) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.07228(19) 0.37911(19) 0.6752(2) 0.0218(7) Uani 1 1 d . . . . .
C9 C 0.15270(18) 0.34588(18) 0.6551(2) 0.0191(6) Uani 1 1 d . . . . .
C10 C 0.19453(19) 0.34010(17) 0.73937(19) 0.0200(6) Uani 1 1 d . . . . .
C11 C 0.27270(19) 0.36449(17) 0.75250(19) 0.0213(6) Uani 1 1 d . . . . .
C12 C 0.31625(18) 0.40819(18) 0.6855(2) 0.0216(6) Uani 1 1 d . . . . .
C13 C 0.36574(18) 0.46833(19) 0.7279(2) 0.0265(7) Uani 1 1 d . . . . .
C14 C 0.37769(19) 0.5442(2) 0.6903(3) 0.0295(8) Uani 1 1 d . . . . .
C15 C 0.3391(2) 0.5632(2) 0.6105(2) 0.0265(7) Uani 1 1 d . . . . .
C16 C 0.3142(2) 0.64736(19) 0.6124(2) 0.0289(8) Uani 1 1 d . . . . .
C17 C 0.2425(2) 0.6705(2) 0.5749(2) 0.0296(8) Uani 1 1 d . . . . .
C18 C 0.1923(2) 0.61065(19) 0.53352(19) 0.0266(7) Uani 1 1 d . . . . .
C19 C 0.1095(2) 0.6306(2) 0.5505(2) 0.0271(7) Uani 1 1 d . . . . .
C20 C 0.0558(2) 0.5686(2) 0.5657(2) 0.0250(7) Uani 1 1 d . . . . .
C21 C -0.00267(19) 0.5772(2) 0.6335(2) 0.0259(7) Uani 1 1 d . . . . .
C22 C -0.01478(18) 0.4984(2) 0.6727(2) 0.0255(7) Uani 1 1 d . . . . .
C23 C -0.02735(19) 0.4930(2) 0.7602(2) 0.0267(7) Uani 1 1 d . . . . .
C24 C 0.0121(2) 0.4302(2) 0.8092(2) 0.0265(7) Uani 1 1 d . . . . .
C25 C 0.06204(19) 0.37636(18) 0.7671(2) 0.0237(7) Uani 1 1 d . . . . .
C26 C 0.1365(2) 0.35188(18) 0.8065(2) 0.0239(7) Uani 1 1 d . . . . .
C27 C 0.1590(2) 0.38292(19) 0.8859(2) 0.0263(7) Uani 1 1 d . . . . .
C28 C 0.2407(2) 0.4068(2) 0.9006(2) 0.0278(7) Uani 1 1 d . . . . .
C29 C 0.2960(2) 0.39844(19) 0.8350(2) 0.0271(7) Uani 1 1 d . . . . .
C30 C 0.3538(2) 0.4621(2) 0.8196(2) 0.0284(8) Uani 1 1 d . . . . .
C31 C 0.3533(2) 0.5313(2) 0.8711(2) 0.0300(8) Uani 1 1 d . . . . .
C32 C 0.3653(2) 0.6101(2) 0.8316(3) 0.0314(8) Uani 1 1 d . . . . .
C33 C 0.37705(19) 0.6163(2) 0.7441(3) 0.0310(8) Uani 1 1 d . . . . .
C34 C 0.3381(2) 0.6804(2) 0.6955(2) 0.0305(8) Uani 1 1 d . . . . .
C35 C 0.2884(2) 0.73493(18) 0.7370(2) 0.0297(8) Uani 1 1 d . . . . .
C36 C 0.2129(2) 0.75869(18) 0.6976(2) 0.0280(7) Uani 1 1 d . . . . .
C37 C 0.1910(2) 0.72768(19) 0.6181(2) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.1085(2) 0.70282(19) 0.6035(2) 0.0288(8) Uani 1 1 d . . . . .
C39 C 0.0528(2) 0.7113(2) 0.6685(2) 0.0263(7) Uani 1 1 d . . . . .
C40 C -0.00468(19) 0.6471(2) 0.6835(2) 0.0267(7) Uani 1 1 d . . . . .
C41 C -0.01732(18) 0.6411(2) 0.7755(2) 0.0267(7) Uani 1 1 d . . . . .
C42 C -0.0282(2) 0.5660(2) 0.8135(2) 0.0278(7) Uani 1 1 d . . . . .
C43 C 0.0105(2) 0.5472(2) 0.8946(2) 0.0286(7) Uani 1 1 d . . . . .
C44 C 0.0355(2) 0.4632(2) 0.8919(2) 0.0277(7) Uani 1 1 d . . . . .
C45 C 0.1071(2) 0.4401(2) 0.9291(2) 0.0297(8) Uani 1 1 d . . . . .
C46 C 0.1580(2) 0.4995(2) 0.9712(2) 0.0295(8) Uani 1 1 d . . . . .
C47 C 0.2405(2) 0.4790(2) 0.9538(2) 0.0295(8) Uani 1 1 d . . . . .
C48 C 0.2952(2) 0.5400(2) 0.9389(2) 0.0319(8) Uani 1 1 d . . . . .
C49 C 0.2706(2) 0.6242(2) 0.9414(2) 0.0293(8) Uani 1 1 d . . . . .
C50 C 0.3138(2) 0.6674(2) 0.8753(2) 0.0296(7) Uani 1 1 d . . . . .
C51 C 0.2766(2) 0.72854(19) 0.8289(2) 0.0275(7) Uani 1 1 d . . . . .
C52 C 0.1938(2) 0.74899(18) 0.8466(2) 0.0243(7) Uani 1 1 d . . . . .
C53 C 0.1544(2) 0.76770(17) 0.7650(2) 0.0241(7) Uani 1 1 d . . . . .
C54 C 0.07624(19) 0.74395(18) 0.7511(2) 0.0237(7) Uani 1 1 d . . . . .
C55 C 0.0329(2) 0.70115(18) 0.8170(2) 0.0238(7) Uani 1 1 d . . . . .
C56 C 0.0705(2) 0.68333(19) 0.8949(2) 0.0238(7) Uani 1 1 d . . . . .
C57 C 0.0590(2) 0.6045(2) 0.9342(2) 0.0269(7) Uani 1 1 d . . . . .
C58 C 0.1338(2) 0.5803(2) 0.9734(2) 0.0286(7) Uani 1 1 d . . . . .
C59 C 0.1918(2) 0.6438(2) 0.9586(2) 0.0273(7) Uani 1 1 d . . . . .
C60 C 0.1526(2) 0.70736(19) 0.9099(2) 0.0245(7) Uani 1 1 d . . . . .
C61 C 0.17792(18) 0.30640(18) 0.57192(19) 0.0196(6) Uani 1 1 d . . . . .
C62 C 0.11314(19) 0.2849(2) 0.5076(2) 0.0239(7) Uani 1 1 d . . . . .
H62A H 0.093034 0.230401 0.519793 0.036 Uiso 1 1 calc R U . . .
H62B H 0.135174 0.286428 0.449379 0.036 Uiso 1 1 calc R U . . .
H62C H 0.069301 0.323969 0.512059 0.036 Uiso 1 1 calc R U . . .
C63 C 0.24522(18) 0.24643(19) 0.5782(2) 0.0200(6) Uani 1 1 d . . . . .
C64 C 0.24204(19) 0.18218(18) 0.6359(2) 0.0212(6) Uani 1 1 d . . . . .
H64A H 0.195585 0.175145 0.669913 0.025 Uiso 1 1 calc R U . . .
C65 C 0.3055(2) 0.12754(18) 0.6451(2) 0.0213(6) Uani 1 1 d . . . . .
C66 C 0.37267(19) 0.13946(19) 0.5930(2) 0.0230(7) Uani 1 1 d . . . . .
H66A H 0.416581 0.103389 0.598541 0.028 Uiso 1 1 calc R U . . .
C67 C 0.37741(19) 0.20266(19) 0.5330(2) 0.0234(7) Uani 1 1 d . . . . .
C68 C 0.31273(18) 0.25531(18) 0.52697(19) 0.0204(6) Uani 1 1 d . . . . .
H68A H 0.314642 0.298548 0.486775 0.025 Uiso 1 1 calc R U . . .
C69 C 0.2486(2) 0.0893(2) 0.8252(2) 0.0322(8) Uani 1 1 d . . . . .
H69A H 0.254207 0.051932 0.873796 0.048 Uiso 1 1 calc R U . . .
H69B H 0.191857 0.096856 0.811814 0.048 Uiso 1 1 calc R U . . .
H69C H 0.272586 0.141548 0.840185 0.048 Uiso 1 1 calc R U . . .
C70 C 0.2414(2) -0.0414(2) 0.6885(2) 0.0330(8) Uani 1 1 d . . . . .
H70A H 0.232587 -0.079916 0.735438 0.049 Uiso 1 1 calc R U . . .
H70B H 0.270588 -0.068101 0.642063 0.049 Uiso 1 1 calc R U . . .
H70C H 0.189731 -0.022132 0.666747 0.049 Uiso 1 1 calc R U . . .
C71 C 0.4035(2) 0.0114(2) 0.7578(3) 0.0353(8) Uani 1 1 d . . . . .
H71A H 0.400560 -0.028047 0.804686 0.053 Uiso 1 1 calc R U . . .
H71B H 0.435637 0.057936 0.776195 0.053 Uiso 1 1 calc R U . . .
H71C H 0.428220 -0.013823 0.707512 0.053 Uiso 1 1 calc R U . . .
C72 C 0.4466(2) 0.2772(3) 0.3692(3) 0.0509(12) Uani 1 1 d . . . . .
H72A H 0.495362 0.285046 0.335609 0.076 Uiso 1 1 calc R U . . .
H72B H 0.422021 0.329883 0.380937 0.076 Uiso 1 1 calc R U . . .
H72D H 0.409056 0.243414 0.336638 0.076 Uiso 1 1 calc R U . . .
C73 C 0.5306(2) 0.2958(2) 0.5445(3) 0.0405(9) Uani 1 1 d . . . . .
H73A H 0.583908 0.304006 0.520180 0.061 Uiso 1 1 calc R U . . .
H73B H 0.535589 0.271885 0.601898 0.061 Uiso 1 1 calc R U . . .
H73C H 0.502975 0.347904 0.548503 0.061 Uiso 1 1 calc R U . . .
C74 C 0.5289(2) 0.1311(2) 0.4511(2) 0.0339(8) Uani 1 1 d . . . . .
H74A H 0.581145 0.144813 0.426874 0.051 Uiso 1 1 calc R U . . .
H74B H 0.498984 0.097764 0.410077 0.051 Uiso 1 1 calc R U . . .
H74C H 0.536532 0.100926 0.504800 0.051 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
Si1 C70 1.863(3) . ?
Si1 C71 1.867(4) . ?
Si1 C69 1.873(4) . ?
Si1 C65 1.877(3) . ?
Si2 C74 1.868(4) . ?
Si2 C73 1.870(4) . ?
Si2 C72 1.876(4) . ?
Si2 C67 1.880(3) . ?
C1 C5 1.482(4) . ?
C1 C2 1.487(4) . ?
C1 C61 1.515(4) . ?
C1 C9 1.630(4) . ?
C2 C12 1.383(4) . ?
C2 C3 1.443(4) . ?
C3 C15 1.398(5) . ?
C3 C4 1.442(5) . ?
C4 C18 1.390(5) . ?
C4 C5 1.438(5) . ?
C5 C6 1.379(5) . ?
C6 C20 1.451(5) . ?
C6 C7 1.464(5) . ?
C7 C8 1.381(5) . ?
C7 C22 1.455(4) . ?
C8 C25 1.441(5) . ?
C8 C9 1.488(4) . ?
C9 C10 1.486(4) . ?
C9 C61 1.511(4) . ?
C10 C11 1.384(4) . ?
C10 C26 1.443(4) . ?
C11 C29 1.452(4) . ?
C11 C12 1.465(4) . ?
C12 C13 1.451(5) . ?
C13 C14 1.398(5) . ?
C13 C30 1.444(5) . ?
C14 C15 1.431(5) . ?
C14 C33 1.456(5) . ?
C15 C16 1.453(5) . ?
C16 C17 1.387(5) . ?
C16 C34 1.457(5) . ?
C17 C18 1.446(5) . ?
C17 C37 1.447(5) . ?
C18 C19 1.450(5) . ?
C19 C20 1.384(5) . ?
C19 C38 1.450(5) . ?
C20 C21 1.448(5) . ?
C21 C40 1.393(5) . ?
C21 C22 1.451(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.445(5) . ?
C23 C42 1.464(5) . ?
C24 C25 1.387(5) . ?
C24 C44 1.451(5) . ?
C25 C26 1.444(5) . ?
C26 C27 1.388(5) . ?
C27 C28 1.441(5) . ?
C27 C45 1.450(5) . ?
C28 C29 1.388(5) . ?
C28 C47 1.451(5) . ?
C29 C30 1.449(5) . ?
C30 C31 1.395(5) . ?
C31 C48 1.445(5) . ?
C31 C32 1.453(5) . ?
C32 C33 1.380(6) . ?
C32 C50 1.452(5) . ?
C33 C34 1.453(5) . ?
C34 C35 1.388(5) . ?
C35 C51 1.448(5) . ?
C35 C36 1.456(5) . ?
C36 C37 1.386(5) . ?
C36 C53 1.445(5) . ?
C37 C38 1.457(5) . ?
C38 C39 1.387(5) . ?
C39 C54 1.446(5) . ?
C39 C40 1.451(5) . ?
C40 C41 1.452(5) . ?
C41 C42 1.388(5) . ?
C41 C55 1.450(5) . ?
C42 C43 1.450(5) . ?
C43 C57 1.390(5) . ?
C43 C44 1.449(5) . ?
C44 C45 1.382(5) . ?
C45 C46 1.454(5) . ?
C46 C58 1.395(5) . ?
C46 C47 1.449(5) . ?
C47 C48 1.382(6) . ?
C48 C49 1.451(5) . ?
C49 C59 1.387(5) . ?
C49 C50 1.447(5) . ?
C50 C51 1.388(5) . ?
C51 C52 1.455(5) . ?
C52 C60 1.387(5) . ?
C52 C53 1.461(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.445(5) . ?
C55 C56 1.394(5) . ?
C56 C60 1.448(5) . ?
C56 C57 1.452(5) . ?
C57 C58 1.446(5) . ?
C58 C59 1.448(5) . ?
C59 C60 1.451(5) . ?
C61 C63 1.503(4) . ?
C61 C62 1.514(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.391(5) . ?
C63 C68 1.394(4) . ?
C64 C65 1.401(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.403(5) . ?
C66 C67 1.403(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.392(4) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72D 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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
C70 Si1 C71 109.34(18) . . ?
C70 Si1 C69 108.46(17) . . ?
C71 Si1 C69 111.00(17) . . ?
C70 Si1 C65 110.11(15) . . ?
C71 Si1 C65 110.09(16) . . ?
C69 Si1 C65 107.81(15) . . ?
C74 Si2 C73 111.16(18) . . ?
C74 Si2 C72 109.4(2) . . ?
C73 Si2 C72 110.5(2) . . ?
C74 Si2 C67 110.51(16) . . ?
C73 Si2 C67 106.02(17) . . ?
C72 Si2 C67 109.21(16) . . ?
C5 C1 C2 105.2(2) . . ?
C5 C1 C61 127.1(3) . . ?
C2 C1 C61 126.0(3) . . ?
C5 C1 C9 115.4(2) . . ?
C2 C1 C9 114.6(2) . . ?
C61 C1 C9 57.29(18) . . ?
C12 C2 C3 119.6(3) . . ?
C12 C2 C1 123.9(3) . . ?
C3 C2 C1 107.9(3) . . ?
C15 C3 C4 120.4(3) . . ?
C15 C3 C2 120.7(3) . . ?
C4 C3 C2 108.6(3) . . ?
C18 C4 C5 121.7(3) . . ?
C18 C4 C3 119.8(3) . . ?
C5 C4 C3 108.5(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C1 123.5(3) . . ?
C4 C5 C1 108.3(3) . . ?
C5 C6 C20 119.7(3) . . ?
C5 C6 C7 121.1(3) . . ?
C20 C6 C7 107.9(3) . . ?
C8 C7 C22 119.6(3) . . ?
C8 C7 C6 121.0(3) . . ?
C22 C7 C6 107.6(3) . . ?
C7 C8 C25 119.2(3) . . ?
C7 C8 C9 123.6(3) . . ?
C25 C8 C9 108.0(3) . . ?
C10 C9 C8 105.2(3) . . ?
C10 C9 C61 126.5(3) . . ?
C8 C9 C61 126.5(3) . . ?
C10 C9 C1 115.3(2) . . ?
C8 C9 C1 114.7(2) . . ?
C61 C9 C1 57.51(18) . . ?
C11 C10 C26 119.6(3) . . ?
C11 C10 C9 123.6(3) . . ?
C26 C10 C9 108.3(3) . . ?
C10 C11 C29 119.6(3) . . ?
C10 C11 C12 120.8(3) . . ?
C29 C11 C12 107.8(3) . . ?
C2 C12 C13 119.8(3) . . ?
C2 C12 C11 120.9(3) . . ?
C13 C12 C11 107.4(3) . . ?
C14 C13 C30 119.8(3) . . ?
C14 C13 C12 120.4(3) . . ?
C30 C13 C12 108.6(3) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C33 119.4(3) . . ?
C15 C14 C33 108.4(3) . . ?
C3 C15 C14 119.8(3) . . ?
C3 C15 C16 119.4(3) . . ?
C14 C15 C16 108.7(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 C34 120.3(3) . . ?
C15 C16 C34 107.4(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 C37 120.0(3) . . ?
C18 C17 C37 107.9(3) . . ?
C4 C18 C17 120.3(3) . . ?
C4 C18 C19 119.0(3) . . ?
C17 C18 C19 108.5(3) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 C38 120.1(3) . . ?
C18 C19 C38 107.7(3) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C6 121.2(3) . . ?
C21 C20 C6 108.1(3) . . ?
C40 C21 C20 120.3(3) . . ?
C40 C21 C22 120.3(3) . . ?
C20 C21 C22 108.3(3) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 C7 120.8(3) . . ?
C21 C22 C7 108.0(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 C42 120.5(3) . . ?
C24 C23 C42 107.3(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C44 119.9(3) . . ?
C23 C24 C44 108.6(3) . . ?
C24 C25 C8 121.5(3) . . ?
C24 C25 C26 120.0(3) . . ?
C8 C25 C26 108.9(3) . . ?
C27 C26 C10 120.8(3) . . ?
C27 C26 C25 120.3(3) . . ?
C10 C26 C25 108.2(3) . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 C45 119.5(3) . . ?
C28 C27 C45 108.6(3) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 C47 120.3(3) . . ?
C27 C28 C47 108.1(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 C11 120.7(3) . . ?
C30 C29 C11 108.1(3) . . ?
C31 C30 C13 120.6(3) . . ?
C31 C30 C29 119.6(3) . . ?
C13 C30 C29 108.1(3) . . ?
C30 C31 C48 120.4(3) . . ?
C30 C31 C32 119.3(3) . . ?
C48 C31 C32 108.3(3) . . ?
C33 C32 C50 120.0(3) . . ?
C33 C32 C31 120.3(3) . . ?
C50 C32 C31 107.6(3) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 C14 120.5(3) . . ?
C34 C33 C14 107.5(3) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 C16 119.6(3) . . ?
C33 C34 C16 108.1(3) . . ?
C34 C35 C51 119.7(3) . . ?
C34 C35 C36 120.0(3) . . ?
C51 C35 C36 108.3(3) . . ?
C37 C36 C53 120.5(3) . . ?
C37 C36 C35 120.1(3) . . ?
C53 C36 C35 108.2(3) . . ?
C36 C37 C17 120.0(3) . . ?
C36 C37 C38 119.4(3) . . ?
C17 C37 C38 108.0(3) . . ?
C39 C38 C19 120.5(3) . . ?
C39 C38 C37 119.8(3) . . ?
C19 C38 C37 107.9(3) . . ?
C38 C39 C54 120.4(3) . . ?
C38 C39 C40 119.5(3) . . ?
C54 C39 C40 107.9(3) . . ?
C21 C40 C41 119.9(3) . . ?
C21 C40 C39 119.9(3) . . ?
C41 C40 C39 107.9(3) . . ?
C42 C41 C55 119.9(3) . . ?
C42 C41 C40 120.1(3) . . ?
C55 C41 C40 107.8(3) . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 C23 119.6(3) . . ?
C43 C42 C23 108.1(3) . . ?
C57 C43 C44 119.8(3) . . ?
C57 C43 C42 119.9(3) . . ?
C44 C43 C42 107.9(3) . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 C24 119.9(3) . . ?
C43 C44 C24 108.0(3) . . ?
C44 C45 C27 120.4(3) . . ?
C44 C45 C46 120.4(3) . . ?
C27 C45 C46 107.3(3) . . ?
C58 C46 C47 120.4(3) . . ?
C58 C46 C45 119.2(3) . . ?
C47 C46 C45 108.3(3) . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 C28 120.0(3) . . ?
C46 C47 C28 107.7(3) . . ?
C47 C48 C31 119.9(3) . . ?
C47 C48 C49 120.4(4) . . ?
C31 C48 C49 107.9(3) . . ?
C59 C49 C50 120.1(3) . . ?
C59 C49 C48 119.9(3) . . ?
C50 C49 C48 108.1(3) . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 C32 119.8(3) . . ?
C49 C50 C32 108.1(3) . . ?
C50 C51 C35 120.3(3) . . ?
C50 C51 C52 119.8(3) . . ?
C35 C51 C52 107.7(3) . . ?
C60 C52 C51 119.8(3) . . ?
C60 C52 C53 119.9(3) . . ?
C51 C52 C53 108.1(3) . . ?
C54 C53 C36 120.1(3) . . ?
C54 C53 C52 119.9(3) . . ?
C36 C53 C52 107.7(3) . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 C39 119.9(3) . . ?
C55 C54 C39 108.3(3) . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 C41 120.1(3) . . ?
C54 C55 C41 108.1(3) . . ?
C55 C56 C60 120.4(3) . . ?
C55 C56 C57 119.7(3) . . ?
C60 C56 C57 107.8(3) . . ?
C43 C57 C58 120.1(3) . . ?
C43 C57 C56 120.2(3) . . ?
C58 C57 C56 108.0(3) . . ?
C46 C58 C57 120.3(3) . . ?
C46 C58 C59 119.5(3) . . ?
C57 C58 C59 108.2(3) . . ?
C49 C59 C58 120.1(3) . . ?
C49 C59 C60 119.8(3) . . ?
C58 C59 C60 107.8(3) . . ?
C52 C60 C56 119.7(3) . . ?
C52 C60 C59 120.3(3) . . ?
C56 C60 C59 108.2(3) . . ?
C63 C61 C9 116.1(3) . . ?
C63 C61 C62 115.0(3) . . ?
C9 C61 C62 117.7(3) . . ?
C63 C61 C1 116.1(3) . . ?
C9 C61 C1 65.20(19) . . ?
C62 C61 C1 117.7(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 118.9(3) . . ?
C64 C63 C61 121.0(3) . . ?
C68 C63 C61 120.2(3) . . ?
C63 C64 C65 121.8(3) . . ?
C63 C64 H64A 119.1 . . ?
C65 C64 H64A 119.1 . . ?
C64 C65 C66 117.4(3) . . ?
C64 C65 Si1 119.8(2) . . ?
C66 C65 Si1 122.7(2) . . ?
C65 C66 C67 122.5(3) . . ?
C65 C66 H66A 118.8 . . ?
C67 C66 H66A 118.8 . . ?
C68 C67 C66 117.6(3) . . ?
C68 C67 Si2 119.8(2) . . ?
C66 C67 Si2 122.1(2) . . ?
C67 C68 C63 121.9(3) . . ?
C67 C68 H68A 119.0 . . ?
C63 C68 H68A 119.0 . . ?
Si1 C69 H69A 109.5 . . ?
Si1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si1 C70 H70A 109.5 . . ?
Si1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si1 C71 H71A 109.5 . . ?
Si1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si2 C72 H72A 109.5 . . ?
Si2 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si2 C72 H72D 109.5 . . ?
H72A C72 H72D 109.5 . . ?
H72B C72 H72D 109.5 . . ?
Si2 C73 H73A 109.5 . . ?
Si2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C12 135.2(3) . . . . ?
C61 C1 C2 C12 -58.8(4) . . . . ?
C9 C1 C2 C12 7.4(4) . . . . ?
C5 C1 C2 C3 -12.1(3) . . . . ?
C61 C1 C2 C3 153.9(3) . . . . ?
C9 C1 C2 C3 -139.8(3) . . . . ?
C12 C2 C3 C15 4.0(4) . . . . ?
C1 C2 C3 C15 153.0(3) . . . . ?
C12 C2 C3 C4 -141.0(3) . . . . ?
C1 C2 C3 C4 7.9(3) . . . . ?
C15 C3 C4 C18 0.5(4) . . . . ?
C2 C3 C4 C18 145.8(3) . . . . ?
C15 C3 C4 C5 -145.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C18 C4 C5 C6 -4.6(4) . . . . ?
C3 C4 C5 C6 140.8(3) . . . . ?
C18 C4 C5 C1 -152.7(3) . . . . ?
C3 C4 C5 C1 -7.3(3) . . . . ?
C2 C1 C5 C6 -134.6(3) . . . . ?
C61 C1 C5 C6 59.7(4) . . . . ?
C9 C1 C5 C6 -7.3(4) . . . . ?
C2 C1 C5 C4 11.9(3) . . . . ?
C61 C1 C5 C4 -153.8(3) . . . . ?
C9 C1 C5 C4 139.2(3) . . . . ?
C4 C5 C6 C20 3.3(4) . . . . ?
C1 C5 C6 C20 146.3(3) . . . . ?
C4 C5 C6 C7 -135.9(3) . . . . ?
C1 C5 C6 C7 7.2(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C20 C6 C7 C8 -142.7(3) . . . . ?
C5 C6 C7 C22 143.2(3) . . . . ?
C20 C6 C7 C22 -0.1(3) . . . . ?
C22 C7 C8 C25 -3.5(4) . . . . ?
C6 C7 C8 C25 134.8(3) . . . . ?
C22 C7 C8 C9 -146.2(3) . . . . ?
C6 C7 C8 C9 -7.9(5) . . . . ?
C7 C8 C9 C10 134.7(3) . . . . ?
C25 C8 C9 C10 -11.5(3) . . . . ?
C7 C8 C9 C61 -59.7(4) . . . . ?
C25 C8 C9 C61 154.1(3) . . . . ?
C7 C8 C9 C1 7.0(4) . . . . ?
C25 C8 C9 C1 -139.2(3) . . . . ?
C5 C1 C9 C10 -122.0(3) . . . . ?
C2 C1 C9 C10 0.4(4) . . . . ?
C61 C1 C9 C10 118.7(3) . . . . ?
C5 C1 C9 C8 0.4(4) . . . . ?
C2 C1 C9 C8 122.8(3) . . . . ?
C61 C1 C9 C8 -119.0(3) . . . . ?
C5 C1 C9 C61 119.3(3) . . . . ?
C2 C1 C9 C61 -118.3(3) . . . . ?
C8 C9 C10 C11 -135.4(3) . . . . ?
C61 C9 C10 C11 59.0(4) . . . . ?
C1 C9 C10 C11 -8.1(4) . . . . ?
C8 C9 C10 C26 12.0(3) . . . . ?
C61 C9 C10 C26 -153.6(3) . . . . ?
C1 C9 C10 C26 139.4(3) . . . . ?
C26 C10 C11 C29 2.6(4) . . . . ?
C9 C10 C11 C29 146.6(3) . . . . ?
C26 C10 C11 C12 -135.7(3) . . . . ?
C9 C10 C11 C12 8.3(4) . . . . ?
C3 C2 C12 C13 -2.5(4) . . . . ?
C1 C2 C12 C13 -146.2(3) . . . . ?
C3 C2 C12 C11 135.7(3) . . . . ?
C1 C2 C12 C11 -8.1(4) . . . . ?
C10 C11 C12 C2 0.0(4) . . . . ?
C29 C11 C12 C2 -142.6(3) . . . . ?
C10 C11 C12 C13 142.6(3) . . . . ?
C29 C11 C12 C13 0.0(3) . . . . ?
C2 C12 C13 C14 -0.3(5) . . . . ?
C11 C12 C13 C14 -143.4(3) . . . . ?
C2 C12 C13 C30 143.4(3) . . . . ?
C11 C12 C13 C30 0.3(3) . . . . ?
C30 C13 C14 C15 -138.1(3) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C30 C13 C14 C33 -0.6(5) . . . . ?
C12 C13 C14 C33 139.1(3) . . . . ?
C4 C3 C15 C14 138.3(3) . . . . ?
C2 C3 C15 C14 -2.8(5) . . . . ?
C4 C3 C15 C16 0.1(4) . . . . ?
C2 C3 C15 C16 -140.9(3) . . . . ?
C13 C14 C15 C3 0.0(5) . . . . ?
C33 C14 C15 C3 -141.7(3) . . . . ?
C13 C14 C15 C16 142.1(3) . . . . ?
C33 C14 C15 C16 0.4(4) . . . . ?
C3 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C16 C17 -142.7(3) . . . . ?
C3 C15 C16 C34 142.2(3) . . . . ?
C14 C15 C16 C34 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C34 C16 C17 C18 -137.9(3) . . . . ?
C15 C16 C17 C37 137.9(3) . . . . ?
C34 C16 C17 C37 0.1(5) . . . . ?
C5 C4 C18 C17 140.6(3) . . . . ?
C3 C4 C18 C17 -1.0(5) . . . . ?
C5 C4 C18 C19 2.5(5) . . . . ?
C3 C4 C18 C19 -139.1(3) . . . . ?
C16 C17 C18 C4 0.8(5) . . . . ?
C37 C17 C18 C4 -141.7(3) . . . . ?
C16 C17 C18 C19 142.8(3) . . . . ?
C37 C17 C18 C19 0.3(3) . . . . ?
C4 C18 C19 C20 0.7(5) . . . . ?
C17 C18 C19 C20 -141.8(3) . . . . ?
C4 C18 C19 C38 142.0(3) . . . . ?
C17 C18 C19 C38 -0.6(3) . . . . ?
C18 C19 C20 C21 137.9(3) . . . . ?
C38 C19 C20 C21 1.5(5) . . . . ?
C18 C19 C20 C6 -1.9(5) . . . . ?
C38 C19 C20 C6 -138.4(3) . . . . ?
C5 C6 C20 C19 -0.1(5) . . . . ?
C7 C6 C20 C19 143.9(3) . . . . ?
C5 C6 C20 C21 -143.9(3) . . . . ?
C7 C6 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C40 -0.3(5) . . . . ?
C6 C20 C21 C40 144.2(3) . . . . ?
C19 C20 C21 C22 -144.5(3) . . . . ?
C6 C20 C21 C22 0.1(3) . . . . ?
C40 C21 C22 C23 -0.8(5) . . . . ?
C20 C21 C22 C23 143.3(3) . . . . ?
C40 C21 C22 C7 -144.3(3) . . . . ?
C20 C21 C22 C7 -0.1(3) . . . . ?
C8 C7 C22 C23 0.4(5) . . . . ?
C6 C7 C22 C23 -142.8(3) . . . . ?
C8 C7 C22 C21 143.4(3) . . . . ?
C6 C7 C22 C21 0.1(3) . . . . ?
C21 C22 C23 C24 -137.4(3) . . . . ?
C7 C22 C23 C24 1.4(5) . . . . ?
C21 C22 C23 C42 -0.2(5) . . . . ?
C7 C22 C23 C42 138.6(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C42 C23 C24 C25 -142.1(3) . . . . ?
C22 C23 C24 C44 142.2(3) . . . . ?
C42 C23 C24 C44 0.0(4) . . . . ?
C23 C24 C25 C8 -3.2(4) . . . . ?
C44 C24 C25 C8 -141.1(3) . . . . ?
C23 C24 C25 C26 139.2(3) . . . . ?
C44 C24 C25 C26 1.3(4) . . . . ?
C7 C8 C25 C24 5.0(5) . . . . ?
C9 C8 C25 C24 152.9(3) . . . . ?
C7 C8 C25 C26 -141.1(3) . . . . ?
C9 C8 C25 C26 6.9(3) . . . . ?
C11 C10 C26 C27 -3.8(4) . . . . ?
C9 C10 C26 C27 -152.8(3) . . . . ?
C11 C10 C26 C25 140.8(3) . . . . ?
C9 C10 C26 C25 -8.1(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C8 C25 C26 C27 145.7(3) . . . . ?
C24 C25 C26 C10 -145.9(3) . . . . ?
C8 C25 C26 C10 0.8(3) . . . . ?
C10 C26 C27 C28 2.5(5) . . . . ?
C25 C26 C27 C28 -138.0(3) . . . . ?
C10 C26 C27 C45 140.6(3) . . . . ?
C25 C26 C27 C45 0.1(5) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C45 C27 C28 C29 -142.2(3) . . . . ?
C26 C27 C28 C47 142.6(3) . . . . ?
C45 C27 C28 C47 0.4(3) . . . . ?
C27 C28 C29 C30 138.0(3) . . . . ?
C47 C28 C29 C30 0.0(5) . . . . ?
C27 C28 C29 C11 -1.2(5) . . . . ?
C47 C28 C29 C11 -139.2(3) . . . . ?
C10 C11 C29 C28 -0.2(4) . . . . ?
C12 C11 C29 C28 143.0(3) . . . . ?
C10 C11 C29 C30 -143.5(3) . . . . ?
C12 C11 C29 C30 -0.4(3) . . . . ?
C14 C13 C30 C31 0.5(5) . . . . ?
C12 C13 C30 C31 -143.4(3) . . . . ?
C14 C13 C30 C29 143.4(3) . . . . ?
C12 C13 C30 C29 -0.5(4) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C11 C29 C30 C31 143.9(3) . . . . ?
C28 C29 C30 C13 -143.2(3) . . . . ?
C11 C29 C30 C13 0.5(4) . . . . ?
C13 C30 C31 C48 138.1(3) . . . . ?
C29 C30 C31 C48 -0.6(5) . . . . ?
C13 C30 C31 C32 -0.2(5) . . . . ?
C29 C30 C31 C32 -139.0(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C48 C31 C32 C33 -142.9(3) . . . . ?
C30 C31 C32 C50 142.5(3) . . . . ?
C48 C31 C32 C50 -0.4(4) . . . . ?
C50 C32 C33 C34 0.1(5) . . . . ?
C31 C32 C33 C34 138.0(3) . . . . ?
C50 C32 C33 C14 -138.1(3) . . . . ?
C31 C32 C33 C14 -0.1(5) . . . . ?
C13 C14 C33 C32 0.4(5) . . . . ?
C15 C14 C33 C32 142.2(3) . . . . ?
C13 C14 C33 C34 -142.3(3) . . . . ?
C15 C14 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C14 C33 C34 C35 142.4(3) . . . . ?
C32 C33 C34 C16 -142.4(3) . . . . ?
C14 C33 C34 C16 0.5(4) . . . . ?
C17 C16 C34 C35 0.2(5) . . . . ?
C15 C16 C34 C35 -142.4(3) . . . . ?
C17 C16 C34 C33 142.3(3) . . . . ?
C15 C16 C34 C33 -0.3(4) . . . . ?
C33 C34 C35 C51 1.0(5) . . . . ?
C16 C34 C35 C51 138.6(3) . . . . ?
C33 C34 C35 C36 -137.4(3) . . . . ?
C16 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C37 -0.8(5) . . . . ?
C51 C35 C36 C37 -143.4(3) . . . . ?
C34 C35 C36 C53 143.0(3) . . . . ?
C51 C35 C36 C53 0.4(3) . . . . ?
C53 C36 C37 C17 -138.3(3) . . . . ?
C35 C36 C37 C17 1.1(5) . . . . ?
C53 C36 C37 C38 -1.1(5) . . . . ?
C35 C36 C37 C38 138.4(3) . . . . ?
C16 C17 C37 C36 -0.8(5) . . . . ?
C18 C17 C37 C36 141.7(3) . . . . ?
C16 C17 C37 C38 -142.4(3) . . . . ?
C18 C17 C37 C38 0.1(3) . . . . ?
C20 C19 C38 C39 -1.4(5) . . . . ?
C18 C19 C38 C39 -142.2(3) . . . . ?
C20 C19 C38 C37 141.4(3) . . . . ?
C18 C19 C38 C37 0.6(4) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C17 C37 C38 C39 142.6(3) . . . . ?
C36 C37 C38 C19 -142.3(3) . . . . ?
C17 C37 C38 C19 -0.5(4) . . . . ?
C19 C38 C39 C54 137.9(3) . . . . ?
C37 C38 C39 C54 -0.6(5) . . . . ?
C19 C38 C39 C40 0.1(5) . . . . ?
C37 C38 C39 C40 -138.4(3) . . . . ?
C20 C21 C40 C41 -138.7(3) . . . . ?
C22 C21 C40 C41 1.3(5) . . . . ?
C20 C21 C40 C39 -1.0(5) . . . . ?
C22 C21 C40 C39 139.0(3) . . . . ?
C38 C39 C40 C21 1.0(5) . . . . ?
C54 C39 C40 C21 -141.4(3) . . . . ?
C38 C39 C40 C41 143.2(3) . . . . ?
C54 C39 C40 C41 0.7(4) . . . . ?
C21 C40 C41 C42 -0.7(5) . . . . ?
C39 C40 C41 C42 -142.8(3) . . . . ?
C21 C40 C41 C55 141.7(3) . . . . ?
C39 C40 C41 C55 -0.4(4) . . . . ?
C55 C41 C42 C43 -0.1(5) . . . . ?
C40 C41 C42 C43 137.8(3) . . . . ?
C55 C41 C42 C23 -138.3(3) . . . . ?
C40 C41 C42 C23 -0.4(5) . . . . ?
C22 C23 C42 C41 0.8(5) . . . . ?
C24 C23 C42 C41 142.6(3) . . . . ?
C22 C23 C42 C43 -141.9(3) . . . . ?
C24 C23 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C57 -0.3(5) . . . . ?
C23 C42 C43 C57 142.1(3) . . . . ?
C41 C42 C43 C44 -142.2(3) . . . . ?
C23 C42 C43 C44 0.2(4) . . . . ?
C57 C43 C44 C45 0.5(5) . . . . ?
C42 C43 C44 C45 142.5(3) . . . . ?
C57 C43 C44 C24 -142.1(3) . . . . ?
C42 C43 C44 C24 -0.1(4) . . . . ?
C25 C24 C44 C45 -0.8(5) . . . . ?
C23 C24 C44 C45 -142.7(3) . . . . ?
C25 C24 C44 C43 141.9(3) . . . . ?
C23 C24 C44 C43 0.0(4) . . . . ?
C43 C44 C45 C27 -138.2(3) . . . . ?
C24 C44 C45 C27 0.0(5) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C24 C44 C45 C46 138.1(3) . . . . ?
C26 C27 C45 C44 0.3(5) . . . . ?
C28 C27 C45 C44 142.6(3) . . . . ?
C26 C27 C45 C46 -142.6(3) . . . . ?
C28 C27 C45 C46 -0.3(3) . . . . ?
C44 C45 C46 C58 -0.1(5) . . . . ?
C27 C45 C46 C58 142.8(3) . . . . ?
C44 C45 C46 C47 -142.9(3) . . . . ?
C27 C45 C46 C47 0.1(4) . . . . ?
C58 C46 C47 C48 -0.3(5) . . . . ?
C45 C46 C47 C48 141.9(3) . . . . ?
C58 C46 C47 C28 -142.0(3) . . . . ?
C45 C46 C47 C28 0.2(4) . . . . ?
C29 C28 C47 C48 0.4(5) . . . . ?
C27 C28 C47 C48 -141.8(3) . . . . ?
C29 C28 C47 C46 141.9(3) . . . . ?
C27 C28 C47 C46 -0.4(4) . . . . ?
C46 C47 C48 C31 -137.8(3) . . . . ?
C28 C47 C48 C31 -0.8(5) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C28 C47 C48 C49 137.5(3) . . . . ?
C30 C31 C48 C47 0.9(5) . . . . ?
C32 C31 C48 C47 143.4(3) . . . . ?
C30 C31 C48 C49 -142.0(3) . . . . ?
C32 C31 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C59 -0.1(5) . . . . ?
C31 C48 C49 C59 142.6(3) . . . . ?
C47 C48 C49 C50 -143.0(3) . . . . ?
C31 C48 C49 C50 -0.3(4) . . . . ?
C59 C49 C50 C51 0.0(5) . . . . ?
C48 C49 C50 C51 142.8(3) . . . . ?
C59 C49 C50 C32 -142.8(3) . . . . ?
C48 C49 C50 C32 0.0(4) . . . . ?
C33 C32 C50 C51 -0.2(5) . . . . ?
C31 C32 C50 C51 -142.8(3) . . . . ?
C33 C32 C50 C49 142.8(3) . . . . ?
C31 C32 C50 C49 0.2(4) . . . . ?
C49 C50 C51 C35 -137.9(3) . . . . ?
C32 C50 C51 C35 0.6(5) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C32 C50 C51 C52 138.2(3) . . . . ?
C34 C35 C51 C50 -1.0(5) . . . . ?
C36 C35 C51 C50 141.7(3) . . . . ?
C34 C35 C51 C52 -143.1(3) . . . . ?
C36 C35 C51 C52 -0.4(3) . . . . ?
C50 C51 C52 C60 0.2(5) . . . . ?
C35 C51 C52 C60 142.5(3) . . . . ?
C50 C51 C52 C53 -142.1(3) . . . . ?
C35 C51 C52 C53 0.2(3) . . . . ?
C37 C36 C53 C54 1.2(5) . . . . ?
C35 C36 C53 C54 -142.5(3) . . . . ?
C37 C36 C53 C52 143.4(3) . . . . ?
C35 C36 C53 C52 -0.3(3) . . . . ?
C60 C52 C53 C54 0.1(4) . . . . ?
C51 C52 C53 C54 142.3(3) . . . . ?
C60 C52 C53 C36 -142.2(3) . . . . ?
C51 C52 C53 C36 0.0(3) . . . . ?
C36 C53 C54 C55 138.1(3) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C36 C53 C54 C39 -1.0(4) . . . . ?
C52 C53 C54 C39 -138.7(3) . . . . ?
C38 C39 C54 C53 0.7(5) . . . . ?
C40 C39 C54 C53 142.8(3) . . . . ?
C38 C39 C54 C55 -142.8(3) . . . . ?
C40 C39 C54 C55 -0.7(3) . . . . ?
C53 C54 C55 C56 -0.4(4) . . . . ?
C39 C54 C55 C56 142.8(3) . . . . ?
C53 C54 C55 C41 -142.8(3) . . . . ?
C39 C54 C55 C41 0.5(3) . . . . ?
C42 C41 C55 C56 0.3(5) . . . . ?
C40 C41 C55 C56 -142.2(3) . . . . ?
C42 C41 C55 C54 142.5(3) . . . . ?
C40 C41 C55 C54 0.0(3) . . . . ?
C54 C55 C56 C60 -0.1(4) . . . . ?
C41 C55 C56 C60 137.8(3) . . . . ?
C54 C55 C56 C57 -138.0(3) . . . . ?
C41 C55 C56 C57 -0.2(5) . . . . ?
C44 C43 C57 C58 -0.7(5) . . . . ?
C42 C43 C57 C58 -138.2(3) . . . . ?
C44 C43 C57 C56 138.0(3) . . . . ?
C42 C43 C57 C56 0.5(5) . . . . ?
C55 C56 C57 C43 -0.2(5) . . . . ?
C60 C56 C57 C43 -142.9(3) . . . . ?
C55 C56 C57 C58 142.8(3) . . . . ?
C60 C56 C57 C58 0.2(3) . . . . ?
C47 C46 C58 C57 138.1(3) . . . . ?
C45 C46 C58 C57 -0.1(5) . . . . ?
C47 C46 C58 C59 -0.3(5) . . . . ?
C45 C46 C58 C59 -138.5(3) . . . . ?
C43 C57 C58 C46 0.5(5) . . . . ?
C56 C57 C58 C46 -142.6(3) . . . . ?
C43 C57 C58 C59 143.1(3) . . . . ?
C56 C57 C58 C59 -0.1(4) . . . . ?
C50 C49 C59 C58 138.0(3) . . . . ?
C48 C49 C59 C58 -0.5(5) . . . . ?
C50 C49 C59 C60 0.4(5) . . . . ?
C48 C49 C59 C60 -138.1(3) . . . . ?
C46 C58 C59 C49 0.7(5) . . . . ?
C57 C58 C59 C49 -142.2(3) . . . . ?
C46 C58 C59 C60 142.8(3) . . . . ?
C57 C58 C59 C60 -0.1(3) . . . . ?
C51 C52 C60 C56 -138.5(3) . . . . ?
C53 C52 C60 C56 -0.6(4) . . . . ?
C51 C52 C60 C59 0.2(4) . . . . ?
C53 C52 C60 C59 138.1(3) . . . . ?
C55 C56 C60 C52 0.6(4) . . . . ?
C57 C56 C60 C52 142.9(3) . . . . ?
C55 C56 C60 C59 -142.5(3) . . . . ?
C57 C56 C60 C59 -0.2(3) . . . . ?
C49 C59 C60 C52 -0.4(5) . . . . ?
C58 C59 C60 C52 -142.7(3) . . . . ?
C49 C59 C60 C56 142.4(3) . . . . ?
C58 C59 C60 C56 0.2(3) . . . . ?
C10 C9 C61 C63 9.1(4) . . . . ?
C8 C9 C61 C63 -153.5(3) . . . . ?
C1 C9 C61 C63 108.2(3) . . . . ?
C10 C9 C61 C62 151.3(3) . . . . ?
C8 C9 C61 C62 -11.3(4) . . . . ?
C1 C9 C61 C62 -109.6(3) . . . . ?
C10 C9 C61 C1 -99.1(3) . . . . ?
C8 C9 C61 C1 98.3(3) . . . . ?
C5 C1 C61 C63 152.9(3) . . . . ?
C2 C1 C61 C63 -10.0(4) . . . . ?
C9 C1 C61 C63 -108.3(3) . . . . ?
C5 C1 C61 C9 -98.8(3) . . . . ?
C2 C1 C61 C9 98.4(3) . . . . ?
C5 C1 C61 C62 10.9(4) . . . . ?
C2 C1 C61 C62 -152.0(3) . . . . ?
C9 C1 C61 C62 109.6(3) . . . . ?
C9 C61 C63 C64 53.2(4) . . . . ?
C62 C61 C63 C64 -90.0(4) . . . . ?
C1 C61 C63 C64 126.9(3) . . . . ?
C9 C61 C63 C68 -125.8(3) . . . . ?
C62 C61 C63 C68 91.0(3) . . . . ?
C1 C61 C63 C68 -52.0(4) . . . . ?
C68 C63 C64 C65 1.5(5) . . . . ?
C61 C63 C64 C65 -177.4(3) . . . . ?
C63 C64 C65 C66 -0.7(5) . . . . ?
C63 C64 C65 Si1 175.9(2) . . . . ?
C70 Si1 C65 C64 82.4(3) . . . . ?
C71 Si1 C65 C64 -157.0(3) . . . . ?
C69 Si1 C65 C64 -35.8(3) . . . . ?
C70 Si1 C65 C66 -101.2(3) . . . . ?
C71 Si1 C65 C66 19.4(3) . . . . ?
C69 Si1 C65 C66 140.6(3) . . . . ?
C64 C65 C66 C67 -0.5(5) . . . . ?
Si1 C65 C66 C67 -177.0(2) . . . . ?
C65 C66 C67 C68 0.9(5) . . . . ?
C65 C66 C67 Si2 172.2(3) . . . . ?
C74 Si2 C67 C68 -154.7(3) . . . . ?
C73 Si2 C67 C68 84.7(3) . . . . ?
C72 Si2 C67 C68 -34.3(3) . . . . ?
C74 Si2 C67 C66 34.1(3) . . . . ?
C73 Si2 C67 C66 -86.4(3) . . . . ?
C72 Si2 C67 C66 154.5(3) . . . . ?
C66 C67 C68 C63 0.0(5) . . . . ?
Si2 C67 C68 C63 -171.5(2) . . . . ?
C64 C63 C68 C67 -1.2(5) . . . . ?
C61 C63 C68 C67 177.8(3) . . . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_LS455
_database_code_depnum_ccdc_archive 'CCDC 2250002'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77.50 H24 O3'
_chemical_formula_weight         1002.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   32.7340(10)
_cell_length_b                   13.7360(6)
_cell_length_c                   18.6791(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8398.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40000
_cell_measurement_theta_min      4
_cell_measurement_theta_max      33

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             4104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.84344
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137701
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.588
_diffrn_reflns_theta_max         34.741
_diffrn_reflns_theta_full        30.100
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10599
_reflns_number_gt                8788
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0080(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10599
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
O1 O 0.17907(4) 0.31794(10) 0.50273(7) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.13894(4) 0.55508(11) 0.33074(8) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.12104(4) 0.44879(11) 0.44557(7) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.26971(5) 0.30166(14) 0.51750(9) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.30045(6) 0.31547(14) 0.44952(9) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.33561(6) 0.24577(15) 0.44843(9) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.33966(6) 0.16920(15) 0.49542(11) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.31142(6) 0.15745(14) 0.55631(11) 0.0223(4) Uani 1 1 d . . . . .
C6 C 0.28057(6) 0.22273(15) 0.56811(10) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.27306(6) 0.25722(16) 0.64021(10) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.26311(5) 0.35947(17) 0.63631(10) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.26444(5) 0.39018(15) 0.56240(10) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.27963(6) 0.47991(14) 0.54556(11) 0.0209(4) Uani 1 1 d . . . . .
C11 C 0.30799(6) 0.49198(15) 0.48417(11) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.31928(6) 0.41344(15) 0.44287(9) 0.0201(4) Uani 1 1 d . . . . .
C13 C 0.36151(6) 0.40093(17) 0.42293(10) 0.0243(4) Uani 1 1 d . . . . .
C14 C 0.37148(6) 0.29908(17) 0.42623(9) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.41043(6) 0.27000(19) 0.44764(10) 0.0291(5) Uani 1 1 d . . . . .
C16 C 0.41455(6) 0.18760(18) 0.49535(11) 0.0288(5) Uani 1 1 d . . . . .
C17 C 0.38009(7) 0.13981(16) 0.51937(12) 0.0278(5) Uani 1 1 d . . . . .
C18 C 0.37711(7) 0.10932(15) 0.59338(13) 0.0287(5) Uani 1 1 d . . . . .
C19 C 0.33519(7) 0.12054(15) 0.61617(12) 0.0268(4) Uani 1 1 d . . . . .
C20 C 0.32693(7) 0.15054(16) 0.68537(11) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.29492(6) 0.22065(18) 0.69778(11) 0.0281(5) Uani 1 1 d . . . . .
C22 C 0.30800(7) 0.28609(19) 0.75433(10) 0.0305(5) Uani 1 1 d . . . . .
C23 C 0.29835(6) 0.3841(2) 0.75099(11) 0.0314(5) Uani 1 1 d . . . . .
C24 C 0.27526(6) 0.42276(19) 0.69087(11) 0.0291(5) Uani 1 1 d . . . . .
C25 C 0.29058(7) 0.51758(18) 0.67324(12) 0.0323(5) Uani 1 1 d . . . . .
C26 C 0.29343(6) 0.54561(16) 0.60135(13) 0.0284(5) Uani 1 1 d . . . . .
C27 C 0.32917(7) 0.59684(16) 0.57626(14) 0.0337(5) Uani 1 1 d . . . . .
C28 C 0.33837(7) 0.56399(16) 0.50434(13) 0.0297(5) Uani 1 1 d . . . . .
C29 C 0.37896(7) 0.55402(17) 0.48232(12) 0.0310(5) Uani 1 1 d . . . . .
C30 C 0.39076(7) 0.47082(18) 0.44099(11) 0.0296(5) Uani 1 1 d . . . . .
C31 C 0.43151(6) 0.4401(2) 0.46371(11) 0.0320(5) Uani 1 1 d . . . . .
C32 C 0.44095(6) 0.34203(19) 0.46706(10) 0.0294(5) Uani 1 1 d . . . . .
C33 C 0.46391(6) 0.3034(2) 0.52733(11) 0.0306(5) Uani 1 1 d . . . . .
C34 C 0.44760(6) 0.20874(18) 0.54481(11) 0.0295(5) Uani 1 1 d . . . . .
C35 C 0.44501(6) 0.18027(17) 0.61615(12) 0.0288(5) Uani 1 1 d . . . . .
C36 C 0.40913(7) 0.12896(16) 0.64076(12) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.40020(7) 0.16162(17) 0.71297(12) 0.0300(5) Uani 1 1 d . . . . .
C38 C 0.35988(7) 0.17231(17) 0.73490(11) 0.0295(5) Uani 1 1 d . . . . .
C39 C 0.34813(7) 0.25497(19) 0.77739(10) 0.0308(5) Uani 1 1 d . . . . .
C40 C 0.37730(7) 0.32510(19) 0.79613(10) 0.0306(5) Uani 1 1 d . . . . .
C41 C 0.36729(7) 0.4268(2) 0.79272(11) 0.0333(5) Uani 1 1 d . . . . .
C42 C 0.32852(7) 0.45598(19) 0.77098(11) 0.0327(5) Uani 1 1 d . . . . .
C43 C 0.32385(7) 0.53926(19) 0.72277(13) 0.0357(6) Uani 1 1 d . . . . .
C44 C 0.35799(8) 0.58891(18) 0.69853(14) 0.0374(6) Uani 1 1 d . . . . .
C45 C 0.36091(8) 0.61875(16) 0.62425(15) 0.0370(6) Uani 1 1 d . . . . .
C46 C 0.40293(8) 0.60743(17) 0.60109(15) 0.0372(6) Uani 1 1 d . . . . .
C47 C 0.41174(7) 0.57659(18) 0.53243(14) 0.0362(6) Uani 1 1 d . . . . .
C48 C 0.44441(7) 0.5060(2) 0.52028(13) 0.0348(5) Uani 1 1 d . . . . .
C49 C 0.46670(6) 0.4694(2) 0.57793(12) 0.0336(5) Uani 1 1 d . . . . .
C50 C 0.47660(6) 0.3669(2) 0.58149(11) 0.0318(5) Uani 1 1 d . . . . .
C51 C 0.47366(6) 0.33638(19) 0.65574(11) 0.0294(5) Uani 1 1 d . . . . .
C52 C 0.45847(6) 0.24568(18) 0.67212(11) 0.0288(5) Uani 1 1 d . . . . .
C53 C 0.43053(7) 0.23351(18) 0.73256(11) 0.0289(5) Uani 1 1 d . . . . .
C54 C 0.41946(6) 0.31303(18) 0.77299(10) 0.0288(5) Uani 1 1 d . . . . .
C55 C 0.43515(6) 0.40944(18) 0.75537(11) 0.0296(5) Uani 1 1 d . . . . .
C56 C 0.40295(7) 0.47950(19) 0.76757(11) 0.0328(5) Uani 1 1 d . . . . .
C57 C 0.39846(7) 0.55847(18) 0.72192(14) 0.0364(6) Uani 1 1 d . . . . .
C58 C 0.42637(8) 0.56994(18) 0.66149(14) 0.0357(5) Uani 1 1 d . . . . .
C59 C 0.45733(6) 0.50256(19) 0.65023(12) 0.0319(5) Uani 1 1 d . . . . .
C60 C 0.46159(6) 0.42076(18) 0.69816(11) 0.0298(5) Uani 1 1 d . . . . .
C61 C 0.25569(5) 0.28925(14) 0.44125(9) 0.0166(3) Uani 1 1 d . . . . .
C62 C 0.24623(6) 0.18678(15) 0.41606(10) 0.0214(4) Uani 1 1 d . . . . .
H62A H 0.2174 0.1721 0.4252 0.032 Uiso 1 1 calc R U . . .
H62B H 0.2634 0.1403 0.4420 0.032 Uiso 1 1 calc R U . . .
H62C H 0.2517 0.1817 0.3646 0.032 Uiso 1 1 calc R U . . .
C63 C 0.22671(5) 0.36494(14) 0.41266(9) 0.0171(3) Uani 1 1 d . . . . .
C64 C 0.18805(5) 0.37579(14) 0.44436(9) 0.0174(3) Uani 1 1 d . . . . .
C65 C 0.15920(5) 0.43906(14) 0.41551(10) 0.0183(4) Uani 1 1 d . . . . .
C66 C 0.16926(6) 0.49508(14) 0.35489(10) 0.0192(4) Uani 1 1 d . . . . .
C67 C 0.20754(6) 0.48490(15) 0.32329(10) 0.0196(4) Uani 1 1 d . . . . .
H67 H 0.2145 0.5224 0.2823 0.024 Uiso 1 1 calc R U . . .
C68 C 0.23551(6) 0.41971(15) 0.35189(10) 0.0192(4) Uani 1 1 d . . . . .
H68 H 0.2613 0.4123 0.3294 0.023 Uiso 1 1 calc R U . . .
C69 C 0.16515(6) 0.36762(16) 0.56593(10) 0.0231(4) Uani 1 1 d . . . . .
H69A H 0.1814 0.4267 0.5731 0.035 Uiso 1 1 calc R U . . .
H69B H 0.1682 0.3248 0.6075 0.035 Uiso 1 1 calc R U . . .
H69C H 0.1363 0.3853 0.5602 0.035 Uiso 1 1 calc R U . . .
C70 C 0.14809(7) 0.61257(19) 0.26868(13) 0.0342(5) Uani 1 1 d . . . . .
H70A H 0.1721 0.6530 0.2782 0.051 Uiso 1 1 calc R U . . .
H70B H 0.1247 0.6544 0.2574 0.051 Uiso 1 1 calc R U . . .
H70C H 0.1537 0.5695 0.2280 0.051 Uiso 1 1 calc R U . . .
C71 C 0.09233(7) 0.3775(2) 0.42151(14) 0.0451(7) Uani 1 1 d . . . . .
H71A H 0.0996 0.3127 0.4410 0.054 Uiso 1 1 calc R U . . .
H71B H 0.0928 0.3736 0.3686 0.054 Uiso 1 1 calc R U . . .
C72 C 0.05022(7) 0.4066(3) 0.44699(14) 0.0470(7) Uani 1 1 d . . . . .
H72A H 0.0433 0.4703 0.4253 0.056 Uiso 1 1 calc R U . . .
H72B H 0.0303 0.3584 0.4288 0.056 Uiso 1 1 calc R U . . .
C73 C 0.04505(7) 0.41466(18) 0.52668(13) 0.0333(5) Uani 1 1 d . . . . .
H73A H 0.0652 0.4623 0.5449 0.040 Uiso 1 1 calc R U . . .
H73B H 0.0175 0.4412 0.5366 0.040 Uiso 1 1 calc R U . . .
C74 C 0.04994(9) 0.3217(2) 0.56807(19) 0.0507(7) Uani 1 1 d . . . . .
H74A H 0.0295 0.2744 0.5520 0.076 Uiso 1 1 calc R U . . .
H74B H 0.0462 0.3347 0.6192 0.076 Uiso 1 1 calc R U . . .
H74C H 0.0774 0.2953 0.5600 0.076 Uiso 1 1 calc R U . . .
C01 C 0.0000 0.4139(5) 0.7500 0.043(2) Uani 0.564(10) 2 d S T P A 1
C02 C -0.0308(2) 0.3599(7) 0.7165(4) 0.046(2) Uani 0.564(10) 1 d . . P A 1
H02 H -0.0522 0.3936 0.6925 0.055 Uiso 0.564(10) 1 calc R U P A 1
C03 C -0.03125(19) 0.2607(6) 0.7171(3) 0.0443(17) Uani 0.564(10) 1 d . . P A 1
H03 H -0.0529 0.2257 0.6950 0.053 Uiso 0.564(10) 1 calc R U P A 1
C04 C 0.0000 0.2124(5) 0.7500 0.050(2) Uani 0.564(10) 2 d S T P A 1
H04 H 0.0000 0.1432 0.7500 0.060 Uiso 0.564(10) 2 calc R U P A 1
C05 C 0.0000 0.5227(8) 0.7500 0.076(5) Uani 0.564(10) 2 d S T P A 1
H05A H -0.0134 0.5465 0.7064 0.114 Uiso 0.282(5) 1 calc R U P A 1
H05B H 0.0282 0.5465 0.7515 0.114 Uiso 0.282(5) 1 calc R U P A 1
H05C H -0.0149 0.5465 0.7921 0.114 Uiso 0.282(5) 1 calc R U P A 1
C01A C -0.0168(3) 0.4895(7) 0.7267(4) 0.049(2) Uani 0.436(10) 1 d . . P A 2
H01A H -0.0284 0.5492 0.7112 0.058 Uiso 0.436(10) 1 calc R U P A 2
C02A C -0.0328(4) 0.4036(11) 0.7041(6) 0.068(4) Uani 0.436(10) 1 d . . P A 2
H02A H -0.0558 0.4027 0.6731 0.081 Uiso 0.436(10) 1 calc R U P A 2
C03A C -0.0149(5) 0.3161(9) 0.7270(5) 0.085(5) Uani 0.436(10) 1 d . . P A 2
C04A C -0.0220(5) 0.2121(12) 0.7040(6) 0.041(3) Uani 0.218(5) 1 d . . P A 2
H04A H -0.0092 0.2012 0.6573 0.061 Uiso 0.218(5) 1 calc R U P A 2
H04B H -0.0514 0.1997 0.7005 0.061 Uiso 0.218(5) 1 calc R U P A 2
H04C H -0.0099 0.1679 0.7394 0.061 Uiso 0.218(5) 1 calc R U P A 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
O1 C64 1.381(2) . ?
O1 C69 1.438(2) . ?
O2 C66 1.367(2) . ?
O2 C70 1.434(3) . ?
O3 C65 1.376(2) . ?
O3 C71 1.430(3) . ?
C1 C6 1.482(3) . ?
C1 C9 1.487(3) . ?
C1 C61 1.506(2) . ?
C1 C2 1.631(2) . ?
C2 C12 1.485(3) . ?
C2 C3 1.497(3) . ?
C2 C61 1.517(2) . ?
C3 C4 1.376(3) . ?
C3 C14 1.444(3) . ?
C4 C17 1.454(3) . ?
C4 C5 1.474(3) . ?
C5 C6 1.368(3) . ?
C5 C19 1.454(3) . ?
C6 C7 1.449(3) . ?
C7 C21 1.386(3) . ?
C7 C8 1.444(3) . ?
C8 C24 1.397(3) . ?
C8 C9 1.444(3) . ?
C9 C10 1.366(3) . ?
C10 C26 1.451(3) . ?
C10 C11 1.485(3) . ?
C11 C12 1.377(3) . ?
C11 C28 1.452(3) . ?
C12 C13 1.442(3) . ?
C13 C30 1.397(3) . ?
C13 C14 1.438(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.447(3) . ?
C15 C32 1.452(3) . ?
C16 C17 1.380(3) . ?
C16 C34 1.452(3) . ?
C17 C18 1.448(3) . ?
C18 C36 1.398(3) . ?
C18 C19 1.445(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.442(3) . ?
C20 C38 1.452(3) . ?
C21 C22 1.452(3) . ?
C22 C23 1.385(4) . ?
C22 C39 1.447(3) . ?
C23 C42 1.445(3) . ?
C23 C24 1.454(3) . ?
C24 C25 1.434(4) . ?
C25 C26 1.400(3) . ?
C25 C43 1.460(3) . ?
C26 C27 1.443(3) . ?
C27 C45 1.405(3) . ?
C27 C28 1.449(4) . ?
C28 C29 1.398(3) . ?
C29 C30 1.432(4) . ?
C29 C47 1.457(3) . ?
C30 C31 1.462(3) . ?
C31 C32 1.384(4) . ?
C31 C48 1.454(4) . ?
C32 C33 1.454(3) . ?
C33 C50 1.398(3) . ?
C33 C34 1.443(4) . ?
C34 C35 1.391(3) . ?
C35 C36 1.445(3) . ?
C35 C52 1.447(3) . ?
C36 C37 1.451(3) . ?
C37 C38 1.390(3) . ?
C37 C53 1.447(3) . ?
C38 C39 1.438(4) . ?
C39 C40 1.401(3) . ?
C40 C41 1.437(4) . ?
C40 C54 1.456(3) . ?
C41 C42 1.391(3) . ?
C41 C56 1.451(3) . ?
C42 C43 1.464(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.450(4) . ?
C44 C57 1.456(3) . ?
C45 C46 1.450(4) . ?
C46 C47 1.381(4) . ?
C46 C58 1.458(3) . ?
C47 C48 1.461(4) . ?
C48 C49 1.395(3) . ?
C49 C50 1.446(4) . ?
C49 C59 1.458(3) . ?
C50 C51 1.452(3) . ?
C51 C52 1.376(4) . ?
C51 C60 1.459(3) . ?
C52 C53 1.462(3) . ?
C53 C54 1.376(3) . ?
C54 C55 1.458(3) . ?
C55 C60 1.384(3) . ?
C55 C56 1.445(3) . ?
C56 C57 1.388(4) . ?
C57 C58 1.461(4) . ?
C58 C59 1.389(4) . ?
C59 C60 1.443(3) . ?
C61 C63 1.505(3) . ?
C61 C62 1.516(3) . ?
C63 C68 1.392(3) . ?
C63 C64 1.405(2) . ?
C64 C65 1.392(3) . ?
C65 C66 1.408(3) . ?
C66 C67 1.392(3) . ?
C67 C68 1.388(3) . ?
C71 C72 1.512(3) . ?
C72 C73 1.502(3) . ?
C73 C74 1.501(4) . ?
C01 C02 1.400(10) . ?
C01 C02 1.400(10) 4_556 ?
C01 C05 1.495(13) . ?
C02 C03 1.363(12) . ?
C03 C04 1.366(7) . ?
C04 C03 1.366(7) 4_556 ?
C01A C02A 1.358(17) . ?
C01A C01A 1.403(18) 4_556 ?
C02A C03A 1.40(2) . ?
C03A C03A 1.30(3) 4_556 ?
C03A C04A 1.510(18) . ?

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
C64 O1 C69 116.27(15) . . ?
C66 O2 C70 116.56(16) . . ?
C65 O3 C71 113.69(15) . . ?
C6 C1 C9 105.44(15) . . ?
C6 C1 C61 126.42(16) . . ?
C9 C1 C61 126.19(16) . . ?
C6 C1 C2 115.71(15) . . ?
C9 C1 C2 114.55(15) . . ?
C61 C1 C2 57.66(11) . . ?
C12 C2 C3 105.01(15) . . ?
C12 C2 C61 127.41(16) . . ?
C3 C2 C61 126.12(17) . . ?
C12 C2 C1 115.25(15) . . ?
C3 C2 C1 114.23(15) . . ?
C61 C2 C1 57.03(11) . . ?
C4 C3 C14 119.49(18) . . ?
C4 C3 C2 123.63(17) . . ?
C14 C3 C2 107.74(17) . . ?
C3 C4 C17 119.7(2) . . ?
C3 C4 C5 121.01(17) . . ?
C17 C4 C5 107.64(18) . . ?
C6 C5 C19 119.98(19) . . ?
C6 C5 C4 121.02(17) . . ?
C19 C5 C4 107.21(18) . . ?
C5 C6 C7 119.30(17) . . ?
C5 C6 C1 123.62(17) . . ?
C7 C6 C1 108.24(17) . . ?
C21 C7 C8 120.55(19) . . ?
C21 C7 C6 121.0(2) . . ?
C8 C7 C6 108.04(17) . . ?
C24 C8 C7 120.28(19) . . ?
C24 C8 C9 120.5(2) . . ?
C7 C8 C9 108.99(17) . . ?
C10 C9 C8 119.65(18) . . ?
C10 C9 C1 124.45(17) . . ?
C8 C9 C1 107.69(17) . . ?
C9 C10 C26 120.62(19) . . ?
C9 C10 C11 120.41(17) . . ?
C26 C10 C11 106.90(18) . . ?
C12 C11 C28 119.68(19) . . ?
C12 C11 C10 120.88(18) . . ?
C28 C11 C10 107.69(18) . . ?
C11 C12 C13 119.70(18) . . ?
C11 C12 C2 123.47(17) . . ?
C13 C12 C2 108.15(18) . . ?
C30 C13 C14 120.18(19) . . ?
C30 C13 C12 120.8(2) . . ?
C14 C13 C12 108.82(17) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 C3 121.0(2) . . ?
C13 C14 C3 108.72(17) . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 C32 120.4(2) . . ?
C16 C15 C32 108.36(18) . . ?
C17 C16 C15 119.75(18) . . ?
C17 C16 C34 119.8(2) . . ?
C15 C16 C34 107.8(2) . . ?
C16 C17 C18 120.20(19) . . ?
C16 C17 C4 120.8(2) . . ?
C18 C17 C4 108.23(19) . . ?
C36 C18 C19 120.3(2) . . ?
C36 C18 C17 119.9(2) . . ?
C19 C18 C17 108.32(18) . . ?
C20 C19 C18 119.51(19) . . ?
C20 C19 C5 120.7(2) . . ?
C18 C19 C5 108.60(19) . . ?
C19 C20 C21 119.41(18) . . ?
C19 C20 C38 120.8(2) . . ?
C21 C20 C38 107.4(2) . . ?
C7 C21 C20 119.51(19) . . ?
C7 C21 C22 119.5(2) . . ?
C20 C21 C22 108.43(19) . . ?
C23 C22 C39 120.5(2) . . ?
C23 C22 C21 120.1(2) . . ?
C39 C22 C21 107.6(2) . . ?
C22 C23 C42 119.8(2) . . ?
C22 C23 C24 120.6(2) . . ?
C42 C23 C24 107.8(2) . . ?
C8 C24 C25 119.8(2) . . ?
C8 C24 C23 119.0(2) . . ?
C25 C24 C23 109.10(19) . . ?
C26 C25 C24 119.56(19) . . ?
C26 C25 C43 120.1(2) . . ?
C24 C25 C43 107.5(2) . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 C10 119.8(2) . . ?
C27 C26 C10 108.8(2) . . ?
C45 C27 C26 119.8(2) . . ?
C45 C27 C28 120.3(2) . . ?
C26 C27 C28 108.52(19) . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 C11 120.5(2) . . ?
C27 C28 C11 108.1(2) . . ?
C28 C29 C30 119.55(19) . . ?
C28 C29 C47 119.4(2) . . ?
C30 C29 C47 108.5(2) . . ?
C13 C30 C29 119.6(2) . . ?
C13 C30 C31 119.8(2) . . ?
C29 C30 C31 108.7(2) . . ?
C32 C31 C48 120.6(2) . . ?
C32 C31 C30 119.9(2) . . ?
C48 C31 C30 107.2(2) . . ?
C31 C32 C15 119.89(19) . . ?
C31 C32 C33 120.4(2) . . ?
C15 C32 C33 107.5(2) . . ?
C50 C33 C34 120.5(2) . . ?
C50 C33 C32 119.1(2) . . ?
C34 C33 C32 108.23(19) . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 C16 120.5(2) . . ?
C33 C34 C16 108.2(2) . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 C52 119.9(2) . . ?
C36 C35 C52 108.7(2) . . ?
C18 C36 C35 120.2(2) . . ?
C18 C36 C37 119.8(2) . . ?
C35 C36 C37 108.0(2) . . ?
C38 C37 C53 120.3(2) . . ?
C38 C37 C36 119.87(19) . . ?
C53 C37 C36 107.9(2) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 C20 119.7(2) . . ?
C39 C38 C20 108.4(2) . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 C22 119.3(2) . . ?
C38 C39 C22 108.16(19) . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 C54 119.6(2) . . ?
C41 C40 C54 108.3(2) . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 C56 119.7(2) . . ?
C40 C41 C56 108.4(2) . . ?
C41 C42 C23 120.1(2) . . ?
C41 C42 C43 120.0(2) . . ?
C23 C42 C43 107.65(19) . . ?
C44 C43 C25 119.7(2) . . ?
C44 C43 C42 120.1(2) . . ?
C25 C43 C42 108.0(2) . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 C57 119.6(3) . . ?
C45 C44 C57 107.9(2) . . ?
C27 C45 C44 120.1(2) . . ?
C27 C45 C46 119.2(2) . . ?
C44 C45 C46 108.5(2) . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 C58 120.0(2) . . ?
C45 C46 C58 107.8(2) . . ?
C46 C47 C29 120.5(2) . . ?
C46 C47 C48 120.0(2) . . ?
C29 C47 C48 107.3(2) . . ?
C49 C48 C31 119.2(2) . . ?
C49 C48 C47 120.2(2) . . ?
C31 C48 C47 108.26(19) . . ?
C48 C49 C50 120.3(2) . . ?
C48 C49 C59 119.5(2) . . ?
C50 C49 C59 108.0(2) . . ?
C33 C50 C49 120.5(2) . . ?
C33 C50 C51 119.4(2) . . ?
C49 C50 C51 108.1(2) . . ?
C52 C51 C50 119.8(2) . . ?
C52 C51 C60 120.1(2) . . ?
C50 C51 C60 107.9(2) . . ?
C51 C52 C35 120.8(2) . . ?
C51 C52 C53 120.1(2) . . ?
C35 C52 C53 107.2(2) . . ?
C54 C53 C37 120.0(2) . . ?
C54 C53 C52 119.8(2) . . ?
C37 C53 C52 108.16(19) . . ?
C53 C54 C40 120.2(2) . . ?
C53 C54 C55 120.3(2) . . ?
C40 C54 C55 107.3(2) . . ?
C60 C55 C56 120.2(2) . . ?
C60 C55 C54 119.8(2) . . ?
C56 C55 C54 108.2(2) . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 C41 120.2(2) . . ?
C55 C56 C41 107.8(2) . . ?
C56 C57 C44 120.3(2) . . ?
C56 C57 C58 119.5(2) . . ?
C44 C57 C58 107.8(2) . . ?
C59 C58 C46 120.1(2) . . ?
C59 C58 C57 120.1(2) . . ?
C46 C58 C57 107.9(2) . . ?
C58 C59 C60 119.7(2) . . ?
C58 C59 C49 120.1(2) . . ?
C60 C59 C49 108.1(2) . . ?
C55 C60 C59 120.4(2) . . ?
C55 C60 C51 120.0(2) . . ?
C59 C60 C51 107.93(19) . . ?
C63 C61 C1 116.71(15) . . ?
C63 C61 C62 113.72(15) . . ?
C1 C61 C62 117.44(16) . . ?
C63 C61 C2 118.74(16) . . ?
C1 C61 C2 65.32(11) . . ?
C62 C61 C2 116.71(16) . . ?
C68 C63 C64 118.20(17) . . ?
C68 C63 C61 122.16(16) . . ?
C64 C63 C61 119.43(16) . . ?
O1 C64 C65 121.37(16) . . ?
O1 C64 C63 117.61(16) . . ?
C65 C64 C63 120.94(17) . . ?
O3 C65 C64 121.23(17) . . ?
O3 C65 C66 119.18(17) . . ?
C64 C65 C66 119.59(16) . . ?
O2 C66 C67 125.05(17) . . ?
O2 C66 C65 115.15(16) . . ?
C67 C66 C65 119.78(17) . . ?
C68 C67 C66 119.70(17) . . ?
C67 C68 C63 121.75(17) . . ?
O3 C71 C72 108.6(2) . . ?
C73 C72 C71 115.7(2) . . ?
C74 C73 C72 115.9(3) . . ?
C02 C01 C02 116.0(8) . 4_556 ?
C02 C01 C05 122.0(4) . . ?
C02 C01 C05 122.0(4) 4_556 . ?
C03 C02 C01 122.2(6) . . ?
C02 C03 C04 118.8(6) . . ?
C03 C04 C03 121.9(8) 4_556 . ?
C02A C01A C01A 119.7(8) . 4_556 ?
C01A C02A C03A 119.3(14) . . ?
C03A C03A C02A 121.0(9) 4_556 . ?
C03A C03A C04A 107.6(9) 4_556 . ?
C02A C03A C04A 131.3(14) . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.072

