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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2345286'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;

# was franke14

_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H49 Cl3 Si3'
_chemical_formula_sum            'C37 H49 Cl3 Si3'
_chemical_formula_weight         684.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H49 Cl3 Si3'
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.9108(2)
_cell_length_b                   17.1765(2)
_cell_length_c                   17.5544(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.3410(10)
_cell_angle_gamma                90
_cell_volume                     3771.60(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19724
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3550
_cell_measurement_theta_min      3.4960
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0278
0 1 1 0.0278
1 1 -2 0.0696
-1 -1 2 0.0696
0 0 1 0.0704
0 0 -1 0.0704
-1 0 0 0.0717
1 0 0 0.0717
-3 8 -6 0.0793
3 -8 6 0.0793

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -1.0015 -1.0063 -0.0884 0.0071 0.0922
-0.0005 1.0015 1.0063 0.0884 -0.0071 -0.0922
1.0033 1.0064 -2.0065 0.1188 -0.0128 0.1762
-1.0033 -1.0064 2.0065 -0.1188 0.0128 -0.1762
-0.0002 -0.0019 1.0040 0.0105 0.0369 -0.0825
0.0002 0.0019 -1.0040 -0.0105 -0.0369 0.0825
-1.0031 0.0008 0.0008 -0.0618 -0.1049 -0.0210
1.0031 -0.0008 -0.0008 0.0618 0.1049 0.0210
-3.1095 7.8977 -5.5795 0.3629 -0.8757 0.3186
3.1095 -7.8977 5.5795 -0.3629 0.8757 -0.3186

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34291
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.525
_diffrn_reflns_theta_min         3.533
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00    1.21    --  -38.50 -37.00 120.00   92
  2  ω   -103.00 -22.00   1.00    1.21    --  -38.50 -37.00-150.00   81
  3  ω   -107.00 -13.00   1.00    1.21    --  -38.50 -57.00  30.00   94
  4  ω    -59.00  -6.00   1.00    1.21    --  -38.50 125.00 -90.00   53
  5  ω     49.00  81.00   1.00    1.21    --   42.70-121.00 -70.00   32
  6  ω     64.00 114.00   1.00    1.21    --   42.70-152.00 129.00   50
  7  ω     41.00  91.00   1.00    4.81    --  111.00-121.00 -70.00   50
  8  ω     42.00 113.00   1.00    4.81    --  111.00-125.00  60.00   71
  9  ω    103.00 152.00   1.00    4.81    --  111.00  77.00 -60.00   49
 10  ω     85.00 176.00   1.00    4.81    --  111.00  61.00 -90.00   91
 11  ω    119.00 150.00   1.00    4.81    --  111.00 125.00-150.00   31
 12  ω     87.00 113.00   1.00    4.81    --  111.00-125.00 -90.00   26
 13  ω     43.00 137.00   1.00    4.81    --  111.00 -61.00 120.00   94
 14  ω     42.00  67.00   1.00    4.81    --  111.00-125.00   0.00   25
 15  ω     90.00 166.00   1.00    4.81    --  111.00  61.00-180.00   76
 16  ω     96.00 177.00   1.00    4.81    --  111.00  30.00-120.00   81
 17  ω     84.00 109.00   1.00    4.81    --  111.00-108.00 124.71   25
 18  ω     39.00  75.00   1.00    4.81    --  111.00-108.00 124.71   36
 19  ω     98.00 136.00   1.00    4.81    --  111.00 125.00 120.00   38
 20  ω     74.00 107.00   1.00    4.81    --  111.00 -94.00-180.00   33
 21  ω     84.00 113.00   1.00    4.81    --  111.00-125.00   0.00   29
 22  ω     74.00 113.00   1.00    4.81    --  111.00-125.00 -30.00   39
 23  ω     41.00 118.00   1.00    4.81    --  111.00 -45.00-120.00   77
 24  ω     41.00  83.00   1.00    4.81    --  111.00-125.00  90.00   42
 25  ω     63.00 108.00   1.00    4.81    --  111.00-106.00  82.62   45
 26  ω     75.00 113.00   1.00    4.81    --  111.00-125.00  30.00   38
 27  ω     37.00 108.00   1.00    4.81    --  111.00-105.00 139.39   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0616551000
_diffrn_orient_matrix_UB_12      0.0777076000
_diffrn_orient_matrix_UB_13      0.0105858000
_diffrn_orient_matrix_UB_21      0.1045276000
_diffrn_orient_matrix_UB_22      -0.0438327000
_diffrn_orient_matrix_UB_23      0.0366428000
_diffrn_orient_matrix_UB_31      0.0208406000
_diffrn_orient_matrix_UB_32      -0.0095008000
_diffrn_orient_matrix_UB_33      -0.0821652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7061
_reflns_number_total             7822
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+2.5581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          
;
Disorder of Si2, Cl2, C31, and C32 over two sites (91:9).
Disorder of Cl3 and C36 over two sites in ratio 66:34.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3B) = Uanis(C36A)
Uanis(Cl2B) = Uanis(Cl2A)
Uanis(C31B) = Uanis(C31A)
Uanis(C32A) = Uanis(C32B)
Uanis(Si2B) = Uanis(Si2A)
3. Others
 Sof(Cl3B)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(Cl3A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(H30C)=Sof(H30D)=Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(Cl2B)=
 Sof(Si2B)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(2)
 Sof(Cl2A)=Sof(Si2A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C30(H30C,H30D), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31A(H31A,H31B,H31C), C32B(H32A,
 H32B,H32C), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C37(H37A,H37B,H37C),
 C31B(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.07326(7) 0.68678(4) 0.83523(4) 0.0622(2) Uani 1 1 d . . . . .
Cl2A Cl -0.14757(6) 0.77024(5) 0.49715(9) 0.0506(3) Uani 0.908(4) 1 d . . P A 1
Cl3A Cl 0.1524(2) 0.93333(14) 0.88205(19) 0.0306(4) Uani 0.657(3) 1 d . . P B 1
Cl3B Cl 0.1601(5) 0.8554(4) 0.7103(3) 0.0327(7) Uani 0.343(3) 1 d . . P B 2
Si1 Si 0.03131(5) 0.58048(3) 0.87638(3) 0.02901(14) Uani 1 1 d . . . . .
Si2A Si -0.05201(8) 0.67075(6) 0.53237(6) 0.0245(2) Uani 0.908(4) 1 d . . P A 1
Si3 Si 0.25439(4) 0.89477(3) 0.81620(3) 0.02062(12) Uani 1 1 d . . . . .
C1 C 0.35660(13) 0.59524(10) 0.74026(9) 0.0173(3) Uani 1 1 d . . . . .
H1 H 0.290735 0.620834 0.748639 0.021 Uiso 1 1 calc R . . . .
C2 C 0.34879(14) 0.50486(10) 0.74772(10) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.36485(13) 0.47516(10) 0.66980(9) 0.0178(3) Uani 1 1 d . . . . .
C4 C 0.36870(14) 0.39777(10) 0.64657(10) 0.0209(3) Uani 1 1 d . . . . .
H4 H 0.364797 0.356608 0.681903 0.025 Uiso 1 1 calc R . . . .
C5 C 0.37834(14) 0.38168(10) 0.57091(11) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.381335 0.329203 0.554500 0.026 Uiso 1 1 calc R . . . .
C6 C 0.38360(14) 0.44204(11) 0.51926(10) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.388718 0.430528 0.467385 0.025 Uiso 1 1 calc R . . . .
C7 C 0.38142(13) 0.51931(10) 0.54301(10) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.385955 0.560487 0.507847 0.023 Uiso 1 1 calc R . . . .
C8 C 0.37251(13) 0.53550(10) 0.61892(10) 0.0170(3) Uani 1 1 d . . . . .
C9 C 0.37166(13) 0.61514(10) 0.65662(9) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.48187(13) 0.65255(9) 0.67431(10) 0.0183(3) Uani 1 1 d . . . . .
C11 C 0.53500(14) 0.68203(10) 0.62032(11) 0.0213(3) Uani 1 1 d . . . . .
H11 H 0.501578 0.681137 0.565645 0.026 Uiso 1 1 calc R . . . .
C12 C 0.63713(15) 0.71268(10) 0.64710(12) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.674024 0.732197 0.610548 0.030 Uiso 1 1 calc R . . . .
C13 C 0.68560(15) 0.71493(11) 0.72722(12) 0.0265(4) Uani 1 1 d . . . . .
H13 H 0.755764 0.735464 0.745057 0.032 Uiso 1 1 calc R . . . .
C14 C 0.63184(14) 0.68723(10) 0.78152(11) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.664440 0.689731 0.836275 0.028 Uiso 1 1 calc R . . . .
C15 C 0.52989(13) 0.65586(10) 0.75463(10) 0.0186(3) Uani 1 1 d . . . . .
C16 C 0.45764(13) 0.62343(10) 0.80348(10) 0.0181(3) Uani 1 1 d . . . . .
C17 C 0.50059(14) 0.54964(10) 0.84754(10) 0.0206(3) Uani 1 1 d . . . . .
C18 C 0.58757(16) 0.54235(12) 0.91257(11) 0.0280(4) Uani 1 1 d . . . . .
H18 H 0.628453 0.586752 0.933886 0.034 Uiso 1 1 calc R . . . .
C19 C 0.61361(18) 0.46938(13) 0.94573(12) 0.0344(5) Uani 1 1 d . . . . .
H19 H 0.672536 0.464039 0.990207 0.041 Uiso 1 1 calc R . . . .
C20 C 0.55469(19) 0.40408(13) 0.91477(12) 0.0352(5) Uani 1 1 d . . . . .
H20 H 0.573848 0.354439 0.937841 0.042 Uiso 1 1 calc R . . . .
C21 C 0.46754(17) 0.41115(12) 0.84995(11) 0.0295(4) Uani 1 1 d . . . . .
H21 H 0.427044 0.366642 0.828457 0.035 Uiso 1 1 calc R . . . .
C22 C 0.44069(14) 0.48456(11) 0.81712(10) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.23924(15) 0.47739(11) 0.75789(10) 0.0243(4) Uani 1 1 d . . . . .
H23A H 0.183324 0.493548 0.711051 0.029 Uiso 1 1 calc R . . . .
H23B H 0.239118 0.419789 0.759833 0.029 Uiso 1 1 calc R . . . .
C24 C 0.20971(17) 0.50864(15) 0.83131(12) 0.0361(5) Uani 1 1 d . . . . .
H24A H 0.231846 0.563847 0.839047 0.043 Uiso 1 1 calc R . . . .
H24B H 0.249349 0.478988 0.877784 0.043 Uiso 1 1 calc R . . . .
C25 C 0.08858(18) 0.50244(15) 0.82536(13) 0.0363(5) Uani 1 1 d . . . . .
H25A H 0.074492 0.451558 0.847304 0.044 Uiso 1 1 calc R . . . .
H25B H 0.050195 0.502828 0.769050 0.044 Uiso 1 1 calc R . . . .
C26 C 0.08940(17) 0.58226(14) 0.98512(12) 0.0320(4) Uani 1 1 d . . . . .
H26A H 0.161336 0.604797 0.996412 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.093388 0.529043 1.005772 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.043934 0.613875 1.010150 0.048 Uiso 1 1 calc GR . . . .
C27 C -0.11593(18) 0.57634(15) 0.84887(14) 0.0392(5) Uani 1 1 d . . . . .
H27A H -0.144618 0.619244 0.874244 0.059 Uiso 1 1 calc GR . . . .
H27B H -0.139628 0.526609 0.866077 0.059 Uiso 1 1 calc GR . . . .
H27C H -0.141824 0.580974 0.791658 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.28679(14) 0.67022(10) 0.60770(10) 0.0191(3) Uani 1 1 d . . . . .
H28A H 0.292622 0.721129 0.634867 0.023 Uiso 1 1 calc R . . . .
H28B H 0.303432 0.678821 0.556239 0.023 Uiso 1 1 calc R . . . .
C29 C 0.17116(14) 0.64209(11) 0.59289(10) 0.0229(4) Uani 1 1 d . . . . .
H29A H 0.154816 0.630329 0.643884 0.028 Uiso 1 1 calc R . . . .
H29B H 0.162860 0.593370 0.561835 0.028 Uiso 1 1 calc R . . . .
C30 C 0.09111(15) 0.70297(12) 0.54860(11) 0.0261(4) Uani 1 1 d . . . . .
H30A H 0.106371 0.713554 0.497019 0.031 Uiso 0.908(4) 1 calc R . P A 1
H30B H 0.101191 0.752172 0.578925 0.031 Uiso 0.908(4) 1 calc R . P A 1
H30C H 0.111588 0.714237 0.498981 0.031 Uiso 0.092(4) 1 calc R . P A 2
H30D H 0.104291 0.751276 0.580302 0.031 Uiso 0.092(4) 1 calc R . P A 2
C31A C -0.0847(2) 0.64153(19) 0.62541(18) 0.0384(6) Uani 0.908(4) 1 d . . P A 1
H31A H -0.068237 0.684537 0.663175 0.058 Uiso 0.908(4) 1 calc GR . P A 1
H31B H -0.042195 0.595805 0.647215 0.058 Uiso 0.908(4) 1 calc GR . P A 1
H31C H -0.160911 0.628819 0.615020 0.058 Uiso 0.908(4) 1 calc GR . P A 1
C32B C -0.084(3) 0.631(3) 0.433(2) 0.0528(9) Uani 0.092(4) 1 d . . P A 2
H32A H -0.102809 0.665651 0.387333 0.079 Uiso 0.092(4) 1 calc GR . P A 2
H32B H -0.145463 0.598138 0.434546 0.079 Uiso 0.092(4) 1 calc GR . P A 2
H32C H -0.024090 0.597246 0.427839 0.079 Uiso 0.092(4) 1 calc GR . P A 2
C33 C 0.43099(14) 0.68516(10) 0.85963(10) 0.0201(3) Uani 1 1 d . . . . .
H33A H 0.381518 0.661910 0.888308 0.024 Uiso 1 1 calc R . . . .
H33B H 0.497559 0.699350 0.898914 0.024 Uiso 1 1 calc R . . . .
C34 C 0.38036(15) 0.75899(10) 0.81848(10) 0.0215(3) Uani 1 1 d . . . . .
H34A H 0.324952 0.744283 0.770778 0.026 Uiso 1 1 calc R . . . .
H34B H 0.435841 0.789345 0.801472 0.026 Uiso 1 1 calc R . . . .
C35 C 0.32940(15) 0.81063(10) 0.87032(10) 0.0215(3) Uani 1 1 d . . . . .
H35A H 0.386190 0.830467 0.914813 0.026 Uiso 1 1 calc R . . . .
H35B H 0.279984 0.778702 0.892376 0.026 Uiso 1 1 calc R . . . .
C36A C 0.1652(14) 0.8629(9) 0.7218(8) 0.0327(7) Uani 0.657(3) 1 d . . P B 1
H36A H 0.123040 0.817942 0.731008 0.049 Uiso 0.657(3) 1 calc GR . P B 1
H36B H 0.208250 0.848182 0.685302 0.049 Uiso 0.657(3) 1 calc GR . P B 1
H36C H 0.116969 0.905546 0.699167 0.049 Uiso 0.657(3) 1 calc GR . P B 1
C36B C 0.161(2) 0.9398(15) 0.8677(14) 0.041(7) Uani 0.343(3) 1 d . . P B 2
H36D H 0.117027 0.899303 0.883027 0.062 Uiso 0.343(3) 1 calc GR . P B 2
H36E H 0.115627 0.977209 0.832781 0.062 Uiso 0.343(3) 1 calc GR . P B 2
H36F H 0.202273 0.966752 0.914855 0.062 Uiso 0.343(3) 1 calc GR . P B 2
C37 C 0.34460(17) 0.97362(12) 0.80159(14) 0.0331(4) Uani 1 1 d . . . . .
H37A H 0.302764 1.020714 0.783755 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.382053 0.957688 0.761924 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.396907 0.984335 0.851342 0.050 Uiso 1 1 calc GR . . . .
Cl2B Cl -0.1364(6) 0.7544(6) 0.4620(9) 0.0506(3) Uani 0.092(4) 1 d . . P A 2
Si2B Si -0.0436(10) 0.6887(7) 0.5242(8) 0.0245(2) Uani 0.092(4) 1 d . . P A 2
C31B C -0.076(3) 0.632(2) 0.5981(19) 0.0384(6) Uani 0.092(4) 1 d . . P A 2
H31D H -0.024355 0.589170 0.612272 0.058 Uiso 0.092(4) 1 calc GR . P A 2
H31E H -0.147966 0.610482 0.578891 0.058 Uiso 0.092(4) 1 calc GR . P A 2
H31F H -0.073259 0.664300 0.644503 0.058 Uiso 0.092(4) 1 calc GR . P A 2
C32A C -0.0880(2) 0.5949(2) 0.4561(2) 0.0528(9) Uani 0.908(4) 1 d . . P A 1
H32D H -0.160594 0.576276 0.453341 0.079 Uiso 0.908(4) 1 calc GR . P A 1
H32E H -0.037607 0.551450 0.469342 0.079 Uiso 0.908(4) 1 calc GR . P A 1
H32F H -0.085001 0.616742 0.405130 0.079 Uiso 0.908(4) 1 calc GR . P A 1


_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
Cl1 Si1 2.0840(8) . ?
Cl2A Si2A 2.1088(14) . ?
Cl3A Si3 2.065(3) . ?
Cl3B Si3 2.066(4) . ?
Si1 C25 1.864(2) . ?
Si1 C26 1.870(2) . ?
Si1 C27 1.843(2) . ?
Si2A C30 1.882(2) . ?
Si2A C31A 1.855(3) . ?
Si2A C32A 1.843(3) . ?
Si3 C35 1.8637(18) . ?
Si3 C36A 1.851(12) . ?
Si3 C36B 1.84(2) . ?
Si3 C37 1.845(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.563(2) . ?
C1 C9 1.566(2) . ?
C1 C16 1.565(2) . ?
C2 C3 1.521(2) . ?
C2 C22 1.516(2) . ?
C2 C23 1.543(2) . ?
C3 C4 1.395(2) . ?
C3 C8 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(2) . ?
C8 C9 1.521(2) . ?
C9 C10 1.522(2) . ?
C9 C28 1.539(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(2) . ?
C15 C16 1.521(2) . ?
C16 C17 1.516(2) . ?
C16 C33 1.543(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.545(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.539(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 Si2B 1.702(12) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C32B Si2B 1.85(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl2B Si2B 1.803(14) . ?
Si2B C31B 1.76(4) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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
C25 Si1 Cl1 107.18(8) . . ?
C25 Si1 C26 113.31(11) . . ?
C26 Si1 Cl1 105.45(8) . . ?
C27 Si1 Cl1 106.42(9) . . ?
C27 Si1 C25 110.64(10) . . ?
C27 Si1 C26 113.26(11) . . ?
C30 Si2A Cl2A 106.69(8) . . ?
C31A Si2A Cl2A 103.49(12) . . ?
C31A Si2A C30 112.04(12) . . ?
C32A Si2A Cl2A 109.62(14) . . ?
C32A Si2A C30 112.30(12) . . ?
C32A Si2A C31A 112.15(17) . . ?
C35 Si3 Cl3A 106.65(10) . . ?
C35 Si3 Cl3B 108.71(19) . . ?
C36A Si3 Cl3A 104.7(6) . . ?
C36A Si3 C35 110.9(5) . . ?
C36B Si3 Cl3B 105.6(9) . . ?
C36B Si3 C35 113.2(8) . . ?
C36B Si3 C37 105.7(9) . . ?
C37 Si3 Cl3A 110.76(11) . . ?
C37 Si3 Cl3B 111.5(2) . . ?
C37 Si3 C35 111.95(9) . . ?
C37 Si3 C36A 111.5(6) . . ?
C2 C1 H1 110.5 . . ?
C2 C1 C9 108.71(13) . . ?
C2 C1 C16 107.91(13) . . ?
C9 C1 H1 110.5 . . ?
C16 C1 H1 110.5 . . ?
C16 C1 C9 108.78(13) . . ?
C3 C2 C1 103.40(13) . . ?
C3 C2 C23 109.54(14) . . ?
C22 C2 C1 103.99(13) . . ?
C22 C2 C3 113.06(14) . . ?
C22 C2 C23 113.21(14) . . ?
C23 C2 C1 113.17(14) . . ?
C4 C3 C2 127.23(16) . . ?
C8 C3 C2 112.06(15) . . ?
C8 C3 C4 120.68(15) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.09(16) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.31(16) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.49(16) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.25(16) . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 120.15(16) . . ?
C3 C8 C9 112.48(14) . . ?
C7 C8 C9 127.36(15) . . ?
C8 C9 C1 103.16(13) . . ?
C8 C9 C10 111.19(13) . . ?
C8 C9 C28 113.02(13) . . ?
C10 C9 C1 103.17(13) . . ?
C10 C9 C28 110.79(14) . . ?
C28 C9 C1 114.90(13) . . ?
C11 C10 C9 127.36(16) . . ?
C15 C10 C9 112.51(15) . . ?
C15 C10 C11 120.13(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.52(17) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.28(17) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.41(17) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.29(17) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C16 111.98(15) . . ?
C14 C15 C10 120.34(17) . . ?
C14 C15 C16 127.67(16) . . ?
C15 C16 C1 103.50(13) . . ?
C15 C16 C33 111.92(14) . . ?
C17 C16 C1 103.79(14) . . ?
C17 C16 C15 113.32(14) . . ?
C17 C16 C33 111.08(14) . . ?
C33 C16 C1 112.75(14) . . ?
C18 C17 C16 127.68(17) . . ?
C22 C17 C16 112.22(15) . . ?
C22 C17 C18 120.08(17) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.13(18) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.87(19) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.17(19) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 118.97(19) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C2 111.99(15) . . ?
C17 C22 C21 120.76(17) . . ?
C21 C22 C2 127.25(17) . . ?
C2 C23 H23A 108.6 . . ?
C2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C2 114.67(15) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.23(16) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
Si1 C25 H25A 108.4 . . ?
Si1 C25 H25B 108.4 . . ?
C24 C25 Si1 115.69(15) . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C28 H28A 108.4 . . ?
C9 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C9 115.53(14) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.11(15) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
Si2A C30 H30A 109.0 . . ?
Si2A C30 H30B 109.0 . . ?
C29 C30 Si2A 112.83(14) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 H30C 106.6 . . ?
C29 C30 H30D 106.6 . . ?
C29 C30 Si2B 123.1(4) . . ?
H30A C30 H30B 107.8 . . ?
H30C C30 H30D 106.5 . . ?
Si2B C30 H30C 106.6 . . ?
Si2B C30 H30D 106.6 . . ?
Si2A C31A H31A 109.5 . . ?
Si2A C31A H31B 109.5 . . ?
Si2A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
Si2B C32B H32A 109.5 . . ?
Si2B C32B H32B 109.5 . . ?
Si2B C32B H32C 109.5 . . ?
C16 C33 H33A 108.8 . . ?
C16 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C16 113.97(14) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.41(14) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
Si3 C35 H35A 109.0 . . ?
Si3 C35 H35B 109.0 . . ?
C34 C35 Si3 113.07(12) . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
Si3 C36A H36A 109.5 . . ?
Si3 C36A H36B 109.5 . . ?
Si3 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si3 C36B H36D 109.5 . . ?
Si3 C36B H36E 109.5 . . ?
Si3 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 Si2B C32B 110.2(13) . . ?
C30 Si2B Cl2B 123.1(7) . . ?
C30 Si2B C31B 108.0(13) . . ?
Cl2B Si2B C32B 79.2(16) . . ?
C31B Si2B C32B 105.9(19) . . ?
C31B Si2B Cl2B 123.5(13) . . ?
Si2B C31B H31D 109.5 . . ?
Si2B C31B H31E 109.5 . . ?
Si2B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Si2A C32A H32D 109.5 . . ?
Si2A C32A H32E 109.5 . . ?
Si2A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
Cl1 Si1 C25 C24 53.62(19) . . . . ?
Cl2A Si2A C30 C29 166.46(12) . . . . ?
Cl3A Si3 C35 C34 161.08(14) . . . . ?
Cl3B Si3 C35 C34 46.0(3) . . . . ?
C1 C2 C3 C4 177.75(16) . . . . ?
C1 C2 C3 C8 -4.33(18) . . . . ?
C1 C2 C22 C17 -2.15(19) . . . . ?
C1 C2 C22 C21 178.02(18) . . . . ?
C1 C2 C23 C24 -60.8(2) . . . . ?
C1 C9 C10 C11 -179.44(16) . . . . ?
C1 C9 C10 C15 0.35(18) . . . . ?
C1 C9 C28 C29 -57.99(19) . . . . ?
C1 C16 C17 C18 -176.84(18) . . . . ?
C1 C16 C17 C22 1.66(19) . . . . ?
C1 C16 C33 C34 -60.1(2) . . . . ?
C2 C1 C9 C8 -0.25(17) . . . . ?
C2 C1 C9 C10 -116.10(14) . . . . ?
C2 C1 C9 C28 123.20(15) . . . . ?
C2 C1 C16 C15 115.65(14) . . . . ?
C2 C1 C16 C17 -2.91(17) . . . . ?
C2 C1 C16 C33 -123.21(15) . . . . ?
C2 C3 C4 C5 176.56(16) . . . . ?
C2 C3 C8 C7 -176.42(15) . . . . ?
C2 C3 C8 C9 4.5(2) . . . . ?
C2 C23 C24 C25 161.35(19) . . . . ?
C3 C2 C22 C17 109.30(17) . . . . ?
C3 C2 C22 C21 -70.5(2) . . . . ?
C3 C2 C23 C24 -175.60(17) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C8 C9 C1 -2.55(18) . . . . ?
C3 C8 C9 C10 107.42(16) . . . . ?
C3 C8 C9 C28 -127.23(15) . . . . ?
C4 C3 C8 C7 1.7(3) . . . . ?
C4 C3 C8 C9 -177.41(15) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C3 -0.6(3) . . . . ?
C6 C7 C8 C9 178.28(16) . . . . ?
C7 C8 C9 C1 178.47(16) . . . . ?
C7 C8 C9 C10 -71.6(2) . . . . ?
C7 C8 C9 C28 53.8(2) . . . . ?
C8 C3 C4 C5 -1.2(3) . . . . ?
C8 C9 C10 C11 70.6(2) . . . . ?
C8 C9 C10 C15 -109.62(16) . . . . ?
C8 C9 C28 C29 60.04(19) . . . . ?
C9 C1 C2 C3 2.59(17) . . . . ?
C9 C1 C2 C22 120.91(14) . . . . ?
C9 C1 C2 C23 -115.83(15) . . . . ?
C9 C1 C16 C15 -2.13(17) . . . . ?
C9 C1 C16 C17 -120.69(14) . . . . ?
C9 C1 C16 C33 119.01(15) . . . . ?
C9 C10 C11 C12 -178.46(16) . . . . ?
C9 C10 C15 C14 179.00(15) . . . . ?
C9 C10 C15 C16 -1.82(19) . . . . ?
C9 C28 C29 C30 176.03(14) . . . . ?
C10 C9 C28 C29 -174.41(14) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C10 C15 C16 C1 2.42(18) . . . . ?
C10 C15 C16 C17 114.16(16) . . . . ?
C10 C15 C16 C33 -119.27(15) . . . . ?
C11 C10 C15 C14 -1.2(2) . . . . ?
C11 C10 C15 C16 177.99(15) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C13 C14 C15 C16 -179.36(16) . . . . ?
C14 C15 C16 C1 -178.47(16) . . . . ?
C14 C15 C16 C17 -66.7(2) . . . . ?
C14 C15 C16 C33 59.8(2) . . . . ?
C15 C10 C11 C12 1.8(2) . . . . ?
C15 C16 C17 C18 71.6(2) . . . . ?
C15 C16 C17 C22 -109.90(17) . . . . ?
C15 C16 C33 C34 56.10(19) . . . . ?
C16 C1 C2 C3 -115.23(14) . . . . ?
C16 C1 C2 C22 3.08(17) . . . . ?
C16 C1 C2 C23 126.34(15) . . . . ?
C16 C1 C9 C8 117.02(14) . . . . ?
C16 C1 C9 C10 1.17(16) . . . . ?
C16 C1 C9 C28 -119.52(15) . . . . ?
C16 C17 C18 C19 178.93(19) . . . . ?
C16 C17 C22 C2 0.3(2) . . . . ?
C16 C17 C22 C21 -179.84(17) . . . . ?
C16 C33 C34 C35 165.74(15) . . . . ?
C17 C16 C33 C34 -176.13(15) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C17 C22 C2 178.95(16) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C2 -179.18(19) . . . . ?
C20 C21 C22 C17 1.0(3) . . . . ?
C22 C2 C3 C4 65.9(2) . . . . ?
C22 C2 C3 C8 -116.14(16) . . . . ?
C22 C2 C23 C24 57.2(2) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
C23 C2 C3 C4 -61.3(2) . . . . ?
C23 C2 C3 C8 116.58(16) . . . . ?
C23 C2 C22 C17 -125.38(17) . . . . ?
C23 C2 C22 C21 54.8(2) . . . . ?
C23 C24 C25 Si1 -147.68(17) . . . . ?
C26 Si1 C25 C24 -62.3(2) . . . . ?
C27 Si1 C25 C24 169.26(18) . . . . ?
C28 C9 C10 C11 -56.0(2) . . . . ?
C28 C9 C10 C15 123.81(15) . . . . ?
C28 C29 C30 Si2A -178.31(12) . . . . ?
C28 C29 C30 Si2B -179.6(6) . . . . ?
C29 C30 Si2B C32B -82.1(17) . . . . ?
C29 C30 Si2B Cl2B -172.2(8) . . . . ?
C29 C30 Si2B C31B 33.2(15) . . . . ?
C31A Si2A C30 C29 53.87(19) . . . . ?
C33 C16 C17 C18 -55.4(2) . . . . ?
C33 C16 C17 C22 123.08(16) . . . . ?
C33 C34 C35 Si3 -173.43(12) . . . . ?
C36A Si3 C35 C34 47.6(6) . . . . ?
C36B Si3 C35 C34 163.0(10) . . . . ?
C37 Si3 C35 C34 -77.63(16) . . . . ?
C32A Si2A C30 C29 -73.4(2) . . . . ?

_olex2_date_sample_data_collection 2021-07-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# 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_5x3Py
_database_code_depnum_ccdc_archive 'CCDC 2345288'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;

# was franke15

# start Validation Reply Form
_vrf_PLAT410_5x3Py               
;
PROBLEM: Short Intra H...H Contact  H47B     ..H51B     .       1.87 Ang.  
RESPONSE: Contact within BBN unit, not surprising because BBN immanent.
;
# end Validation Reply Form



_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H88 B3 N3, 3(C6 H6)'
_chemical_formula_sum            'C88 H106 B3 N3'
_chemical_formula_weight         1238.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H72 B2 N2'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4550(6)
_cell_length_b                   11.6294(4)
_cell_length_c                   25.6412(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.397(4)
_cell_angle_gamma                90
_cell_volume                     3674.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10291
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2370
_cell_measurement_theta_min      3.4360
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0048
0 0 1 0.0064
-1 0 0 0.0305
1 0 0 0.0469
0 -1 0 0.1216
0 1 0 0.0970

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0006 0.0002 -0.9993 0.0437 0.0407 -0.0105
-0.0006 -0.0002 0.9993 -0.0437 -0.0407 0.0105
-0.9989 0.0008 -0.0029 0.0717 -0.0695 -0.0751
0.9989 -0.0008 0.0029 -0.0717 0.0695 0.0751
0.0000 -0.9982 -0.0015 0.0669 -0.0442 0.1052
-0.0000 0.9982 0.0015 -0.0669 0.0442 -0.1052

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36522
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.591
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  13.00   1.00    6.00    --  -38.50  37.00-180.00   71
  2  ω    -89.00  47.00   1.00    6.00    --  -38.50   0.00 -60.00  136
  3  ω     12.00  81.00   1.00    6.00    --   42.70 -99.00-120.00   69
  4  ω     28.00  89.00   1.00    6.00    --   42.70-125.00  90.00   61
  5  ω     26.00  79.00   1.00    6.00    --   42.70  37.00  30.00   53
  6  ω     26.00  69.00   1.00    6.00    --   42.70  57.00 -30.00   43
  7  ω     59.00  84.00   1.00   32.00    --  111.00 -94.00-120.00   25
  8  ω    135.00 167.00   1.00   32.00    --  111.00  77.00 120.00   32
  9  ω     90.00 178.00   1.00   32.00    --  111.00  45.00 -90.00   88
 10  ω     85.00 112.00   1.00   32.00    --  111.00  61.00   0.00   27
 11  ω    116.00 175.00   1.00   32.00    --  111.00  77.00  90.00   59
 12  ω     85.00 111.00   1.00   32.00    --  111.00  61.00 -30.00   26
 13  ω    126.00 177.00   1.00   32.00    --  111.00  61.00 -30.00   51
 14  ω     46.00 105.00   1.00   32.00    --  111.00 -94.00 -60.00   59
 15  ω    104.00 172.00   1.00   32.00    --  111.00  77.00  60.00   68
 16  ω     43.00 101.00   1.00   32.00    --  111.00-125.00 -60.00   58
 17  ω     89.00 115.00   1.00   32.00    --  111.00  45.00 -30.00   26
 18  ω     91.00 177.00   1.00   32.00    --  111.00  30.00-150.00   86
 19  ω     89.00 115.00   1.00   32.00    --  111.00  45.00 -60.00   26
 20  ω     41.00 111.00   1.00   32.00    --  111.00-125.00-150.00   70
 21  ω     85.00 111.00   1.00   32.00    --  111.00  61.00 -90.00   26
 22  ω     89.00 115.00   1.00   32.00    --  111.00  45.00   0.00   26
 23  ω     85.00 111.00   1.00   32.00    --  111.00  61.00 -60.00   26
 24  ω     41.00  99.00   1.00   32.00    --  111.00-125.00-180.00   58
 25  ω     92.00 152.00   1.00   32.00    --  111.00  45.00  30.00   60
 26  ω     43.00  78.00   1.00   32.00    --  111.00-125.00 150.00   35
 27  ω     90.00 158.00   1.00   32.00    --  111.00  30.00 -30.00   68
 28  ω     90.00 116.00   1.00   32.00    --  111.00  30.00   0.00   26
 29  ω    137.00 169.00   1.00   32.00    --  111.00  59.00  -5.06   32
 30  ω     86.00 113.00   1.00   32.00    --  111.00  61.00  30.00   27
 31  ω    136.00 167.00   1.00   32.00    --  111.00  77.00-150.00   31
 32  ω     85.00 111.00   1.00   32.00    --  111.00  59.00  -5.06   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0717232000
_diffrn_orient_matrix_UB_12      -0.0669324000
_diffrn_orient_matrix_UB_13      -0.0438080000
_diffrn_orient_matrix_UB_21      0.0697152000
_diffrn_orient_matrix_UB_22      0.0443263000
_diffrn_orient_matrix_UB_23      -0.0406972000
_diffrn_orient_matrix_UB_31      0.0750527000
_diffrn_orient_matrix_UB_32      -0.1053596000
_diffrn_orient_matrix_UB_33      0.0105034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                12498
_reflns_number_total             15024
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_coef       0.00223(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15024
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+4.6959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1677
_refine_special_details          
;
Disorder of one BBN, one pyridine and one solvent
benzene molecule with ratio 55:45.
Refined as inversion twin, ratio 6:4.
# start Validation Reply Form
_vrf_PLAT410_franke14
PROBLEM: Short Intra H...H Contact  H47B     ..H51B     .       1.87 Ang.  
RESPONSE: Contacht within BBN unit, not surprising because BBN immanent.
# end Validation Reply Form
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(10)
 0.4(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C58B-B3 \\sim C62B-B3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C58 \\sim C58B \\sim C59 \\sim C59B \\sim C60 \\sim C60B \\sim C61 \\sim C61B
\\sim C62 \\sim C62B \\sim C63 \\sim C63B \\sim C64 \\sim C64B \\sim C65 \\sim
C65B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
5. Others
 Sof(C58B)=Sof(H58B)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=
 Sof(H60D)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(H62B)=Sof(C63B)=
 Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C65B)=Sof(H65C)=
 Sof(H65D)=Sof(C66B)=Sof(H66B)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68B)=
 Sof(C69B)=Sof(H69B)=Sof(C70B)=Sof(H70B)=Sof(C86B)=Sof(H86B)=Sof(C85B)=
 Sof(H85B)=Sof(C84B)=Sof(H84B)=Sof(C83B)=Sof(H83B)=Sof(C88B)=Sof(H88B)=
 Sof(C87B)=Sof(H87B)=1-FVAR(1)
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66)=
 Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=
 Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=
 Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C32(H32), C36(H36), C45(H45), C49(H49), C58(H58), C58B(H58B),
 C62(H62), C62B(H62B)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C59(H59A,H59B), C59B(H59C,H59D),
 C60(H60A,H60B), C60B(H60C,H60D), C61(H61A,H61B), C61B(H61C,H61D), C63(H63A,
 H63B), C63B(H63C,H63D), C64(H64A,H64B), C64B(H64C,H64D), C65(H65A,H65B),
 C65B(H65C,H65D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C66(H66),
 C66B(H66B), C67(H67), C67B(H67B), C68(H68), C68B(H68B), C69(H69), C69B(H69B),
 C70(H70), C70B(H70B), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81),
 C82(H82), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C83(H83),
  C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C86B(H86B), C85B(H85B),
 C84B(H84B), C83B(H83B), C88B(H88B), C87B(H87B)
6.d Fitted hexagon refined as free rotating group:
 C86B(C85B,C84B,C83B,C88B,C87B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.7133(3) 0.3751(4) 0.85439(18) 0.0260(9) Uani 1 1 d . . . . .
N2 N 1.2452(3) 0.6331(3) 0.80103(18) 0.0253(9) Uani 1 1 d . . . . .
C1 C 0.7988(4) 0.8218(4) 0.76156(19) 0.0221(9) Uani 1 1 d . . . . .
H1 H 0.799814 0.737045 0.754944 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8233(4) 0.8476(4) 0.82207(19) 0.0236(10) Uani 1 1 d . . . . .
C3 C 0.9205(4) 0.9289(4) 0.8258(2) 0.0257(10) Uani 1 1 d . . . . .
C4 C 0.9767(4) 0.9779(4) 0.8715(2) 0.0294(11) Uani 1 1 d . . . . .
H4 H 0.954394 0.963185 0.904725 0.035 Uiso 1 1 calc R U . . .
C5 C 1.0648(4) 1.0480(5) 0.8681(2) 0.0345(12) Uani 1 1 d . . . . .
H5 H 1.103249 1.081882 0.898986 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0971(5) 1.0691(5) 0.8193(3) 0.0359(13) Uani 1 1 d . . . . .
H6 H 1.158072 1.117139 0.817294 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0421(4) 1.0213(4) 0.7738(2) 0.0291(11) Uani 1 1 d . . . . .
H7 H 1.064251 1.036564 0.740597 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9533(4) 0.9499(4) 0.7776(2) 0.0252(10) Uani 1 1 d . . . . .
C9 C 0.8852(4) 0.8842(4) 0.7331(2) 0.0252(10) Uani 1 1 d . . . . .
C10 C 0.8175(4) 0.9630(4) 0.69441(19) 0.0257(10) Uani 1 1 d . . . . .
C11 C 0.8541(5) 1.0366(5) 0.6578(2) 0.0369(13) Uani 1 1 d . . . . .
H11 H 0.929046 1.041432 0.654791 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7774(6) 1.1029(6) 0.6258(2) 0.0419(14) Uani 1 1 d . . . . .
H12 H 0.801312 1.153462 0.600743 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6691(5) 1.0974(5) 0.6294(2) 0.0408(14) Uani 1 1 d . . . . .
H13 H 0.618879 1.144349 0.607439 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6329(5) 1.0221(5) 0.6657(2) 0.0337(12) Uani 1 1 d . . . . .
H14 H 0.557660 1.015832 0.667989 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7081(4) 0.9567(4) 0.6981(2) 0.0274(11) Uani 1 1 d . . . . .
C16 C 0.6849(4) 0.8732(4) 0.74052(19) 0.0235(10) Uani 1 1 d . . . . .
C17 C 0.6509(4) 0.9314(4) 0.7880(2) 0.0260(10) Uani 1 1 d . . . . .
C18 C 0.5575(4) 0.9955(5) 0.7905(2) 0.0323(12) Uani 1 1 d . . . . .
H18 H 0.508091 1.010601 0.759396 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5370(4) 1.0372(5) 0.8388(2) 0.0340(12) Uani 1 1 d . . . . .
H19 H 0.474345 1.082855 0.840426 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6071(4) 1.0128(4) 0.8846(2) 0.0327(12) Uani 1 1 d . . . . .
H20 H 0.590419 1.038206 0.917732 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7023(4) 0.9509(4) 0.8821(2) 0.0294(11) Uani 1 1 d . . . . .
H21 H 0.751754 0.935836 0.913183 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7237(4) 0.9116(4) 0.8336(2) 0.0255(10) Uani 1 1 d . . . . .
C23 C 0.8532(4) 0.7434(4) 0.85773(19) 0.0246(10) Uani 1 1 d . . . . .
H23A H 0.919691 0.708040 0.847847 0.029 Uiso 1 1 calc R U . . .
H23B H 0.870871 0.770773 0.894539 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7663(4) 0.6507(4) 0.8559(2) 0.0238(10) Uani 1 1 d . . . . .
H24A H 0.757536 0.612464 0.821008 0.029 Uiso 1 1 calc R U . . .
H24B H 0.696135 0.686934 0.860108 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7953(4) 0.5603(4) 0.89929(19) 0.0242(10) Uani 1 1 d . . . . .
H25A H 0.810566 0.601092 0.933452 0.029 Uiso 1 1 calc R U . . .
H25B H 0.863544 0.522309 0.893182 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9562(4) 0.8018(4) 0.7062(2) 0.0264(10) Uani 1 1 d . . . . .
H26A H 0.908783 0.757152 0.679098 0.032 Uiso 1 1 calc R U . . .
H26B H 1.006020 0.847898 0.687757 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0237(4) 0.7176(5) 0.7433(2) 0.0283(11) Uani 1 1 d . . . . .
H27A H 1.068160 0.762390 0.771415 0.034 Uiso 1 1 calc R U . . .
H27B H 0.973442 0.669236 0.760437 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0985(4) 0.6391(4) 0.7179(2) 0.0255(10) Uani 1 1 d . . . . .
H28A H 1.148402 0.687631 0.700748 0.031 Uiso 1 1 calc R U . . .
H28B H 1.053790 0.594432 0.689860 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6018(4) 0.7787(4) 0.7198(2) 0.0267(10) Uani 1 1 d . . . . .
H29A H 0.599680 0.721401 0.748217 0.032 Uiso 1 1 calc R U . . .
H29B H 0.528990 0.814497 0.712606 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6232(4) 0.7152(5) 0.6702(2) 0.0294(11) Uani 1 1 d . . . . .
H30A H 0.701641 0.697499 0.673268 0.035 Uiso 1 1 calc R U . . .
H30B H 0.604485 0.766509 0.639366 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5588(5) 0.6033(5) 0.6603(2) 0.0362(13) Uani 1 1 d . . . . .
H31A H 0.482351 0.619319 0.664193 0.043 Uiso 1 1 calc R U . . .
H31B H 0.587279 0.547722 0.688137 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5829(4) 0.5064(4) 0.9044(2) 0.0245(10) Uani 1 1 d . . . . .
H32 H 0.561096 0.549241 0.870700 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5029(4) 0.4060(5) 0.9061(2) 0.0315(11) Uani 1 1 d . . . . .
H33A H 0.430455 0.438292 0.908922 0.038 Uiso 1 1 calc R U . . .
H33B H 0.497058 0.363982 0.872242 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5322(4) 0.3203(5) 0.9507(2) 0.0323(12) Uani 1 1 d . . . . .
H34A H 0.488202 0.249864 0.942689 0.039 Uiso 1 1 calc R U . . .
H34B H 0.512646 0.353623 0.983580 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6530(5) 0.2868(5) 0.9601(2) 0.0332(12) Uani 1 1 d . . . . .
H35A H 0.668639 0.247059 0.994548 0.040 Uiso 1 1 calc R U . . .
H35B H 0.666671 0.231413 0.932518 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7317(4) 0.3880(4) 0.9599(2) 0.0259(10) Uani 1 1 d . . . . .
H36 H 0.806674 0.355867 0.962148 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7301(4) 0.4699(5) 1.0067(2) 0.0285(11) Uani 1 1 d . . . . .
H37A H 0.793621 0.521755 1.008602 0.034 Uiso 1 1 calc R U . . .
H37B H 0.738749 0.423813 1.039461 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6273(5) 0.5440(5) 1.0049(2) 0.0348(12) Uani 1 1 d . . . . .
H38A H 0.570067 0.497053 1.017511 0.042 Uiso 1 1 calc R U . . .
H38B H 0.643617 0.609085 1.029642 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5827(5) 0.5923(5) 0.9505(2) 0.0313(11) Uani 1 1 d . . . . .
H39A H 0.626290 0.660356 0.943635 0.038 Uiso 1 1 calc R U . . .
H39B H 0.507276 0.618643 0.951077 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7920(4) 0.2960(5) 0.8566(2) 0.0296(11) Uani 1 1 d . . . . .
H40 H 0.840094 0.286839 0.888697 0.036 Uiso 1 1 calc R U . . .
C41 C 0.8061(5) 0.2270(5) 0.8142(2) 0.0334(12) Uani 1 1 d . . . . .
H41 H 0.863296 0.172323 0.817189 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7355(5) 0.2387(5) 0.7672(2) 0.0387(13) Uani 1 1 d . . . . .
H42 H 0.742176 0.191192 0.737671 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6553(5) 0.3215(5) 0.7647(2) 0.0380(13) Uani 1 1 d . . . . .
H43 H 0.606503 0.332696 0.733027 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6464(4) 0.3874(5) 0.8083(2) 0.0292(11) Uani 1 1 d . . . . .
H44 H 0.590958 0.443991 0.805920 0.035 Uiso 1 1 calc R U . . .
C45 C 1.1053(4) 0.4579(5) 0.7877(2) 0.0295(11) Uani 1 1 d . . . . .
H45 H 1.056336 0.502066 0.807989 0.035 Uiso 1 1 calc R U . . .
C46 C 1.1824(4) 0.3837(5) 0.8273(2) 0.0325(11) Uani 1 1 d . . . . .
H46A H 1.215042 0.433482 0.856723 0.039 Uiso 1 1 calc R U . . .
H46B H 1.138829 0.324193 0.842196 0.039 Uiso 1 1 calc R U . . .
C47 C 1.2745(4) 0.3239(4) 0.8035(2) 0.0331(12) Uani 1 1 d . . . . .
H47A H 1.329314 0.295830 0.832633 0.040 Uiso 1 1 calc R U . . .
H47B H 1.244339 0.256101 0.783088 0.040 Uiso 1 1 calc R U . . .
C48 C 1.3307(4) 0.4011(4) 0.7677(2) 0.0329(12) Uani 1 1 d . . . . .
H48A H 1.376671 0.352672 0.748181 0.039 Uiso 1 1 calc R U . . .
H48B H 1.379085 0.454934 0.789940 0.039 Uiso 1 1 calc R U . . .
C49 C 1.2528(4) 0.4715(5) 0.7276(2) 0.0297(11) Uani 1 1 d . . . . .
H49 H 1.297269 0.524583 0.708783 0.036 Uiso 1 1 calc R U . . .
C50 C 1.1829(4) 0.3965(4) 0.6861(2) 0.0314(12) Uani 1 1 d . . . . .
H50A H 1.145517 0.447523 0.658327 0.038 Uiso 1 1 calc R U . . .
H50B H 1.231643 0.345508 0.669413 0.038 Uiso 1 1 calc R U . . .
C51 C 1.0971(4) 0.3217(4) 0.7076(2) 0.0306(11) Uani 1 1 d . . . . .
H51A H 1.044766 0.293705 0.677442 0.037 Uiso 1 1 calc R U . . .
H51B H 1.133604 0.253663 0.725334 0.037 Uiso 1 1 calc R U . . .
C52 C 1.0339(4) 0.3836(4) 0.7465(2) 0.0284(11) Uani 1 1 d . . . . .
H52A H 0.995832 0.325320 0.765229 0.034 Uiso 1 1 calc R U . . .
H52B H 0.978007 0.433255 0.726346 0.034 Uiso 1 1 calc R U . . .
C53 C 1.2084(5) 0.6622(4) 0.8455(2) 0.0294(11) Uani 1 1 d . . . . .
H53 H 1.142435 0.629255 0.852955 0.035 Uiso 1 1 calc R U . . .
C54 C 1.2632(5) 0.7388(5) 0.8813(2) 0.0355(12) Uani 1 1 d . . . . .
H54 H 1.235005 0.758107 0.912618 0.043 Uiso 1 1 calc R U . . .
C55 C 1.3593(5) 0.7869(5) 0.8709(3) 0.0389(14) Uani 1 1 d . . . . .
H55 H 1.398548 0.839182 0.894952 0.047 Uiso 1 1 calc R U . . .
C56 C 1.3968(5) 0.7572(5) 0.8249(3) 0.0378(13) Uani 1 1 d . . . . .
H56 H 1.462660 0.788868 0.816753 0.045 Uiso 1 1 calc R U . . .
C57 C 1.3381(4) 0.6810(4) 0.7906(2) 0.0312(11) Uani 1 1 d . . . . .
H57 H 1.363998 0.661906 0.758605 0.037 Uiso 1 1 calc R U . . .
C58 C 0.5156(12) 0.4166(15) 0.5997(7) 0.030(3) Uani 0.549(9) 1 d . U P A 1
H58 H 0.556796 0.365867 0.627122 0.036 Uiso 0.549(9) 1 calc R U P A 1
C58B C 0.4799(14) 0.4223(18) 0.5934(9) 0.028(3) Uani 0.451(9) 1 d D U P A 2
H58B H 0.499617 0.373719 0.625545 0.034 Uiso 0.451(9) 1 calc R U P A 2
C59 C 0.4997(12) 0.3589(18) 0.5444(9) 0.028(3) Uani 0.549(9) 1 d . U P A 1
H59A H 0.567130 0.316772 0.540441 0.034 Uiso 0.549(9) 1 calc R U P A 1
H59B H 0.440928 0.301289 0.543417 0.034 Uiso 0.549(9) 1 calc R U P A 1
C59B C 0.5312(16) 0.358(2) 0.5469(11) 0.029(3) Uani 0.451(9) 1 d . U P A 2
H59C H 0.611465 0.360483 0.554360 0.035 Uiso 0.451(9) 1 calc R U P A 2
H59D H 0.508272 0.276366 0.544840 0.035 Uiso 0.451(9) 1 calc R U P A 2
C60 C 0.473(2) 0.4362(19) 0.4985(9) 0.026(3) Uani 0.549(9) 1 d . U P A 1
H60A H 0.393252 0.438005 0.489233 0.031 Uiso 0.549(9) 1 calc R U P A 1
H60B H 0.502426 0.400743 0.468379 0.031 Uiso 0.549(9) 1 calc R U P A 1
C60B C 0.490(2) 0.421(2) 0.4924(12) 0.025(3) Uani 0.451(9) 1 d . U P A 2
H60C H 0.517679 0.381283 0.462929 0.030 Uiso 0.451(9) 1 calc R U P A 2
H60D H 0.409723 0.421671 0.485355 0.030 Uiso 0.451(9) 1 calc R U P A 2
C61 C 0.5131(15) 0.5605(17) 0.5031(9) 0.023(3) Uani 0.549(9) 1 d . U P A 1
H61A H 0.589906 0.563111 0.497334 0.028 Uiso 0.549(9) 1 calc R U P A 1
H61B H 0.470202 0.607106 0.475134 0.028 Uiso 0.549(9) 1 calc R U P A 1
C61B C 0.5344(18) 0.546(2) 0.4977(12) 0.023(3) Uani 0.451(9) 1 d . U P A 2
H61C H 0.502327 0.589588 0.465929 0.028 Uiso 0.451(9) 1 calc R U P A 2
H61D H 0.613729 0.543239 0.497336 0.028 Uiso 0.451(9) 1 calc R U P A 2
C62 C 0.503(3) 0.613(3) 0.5564(10) 0.026(3) Uani 0.549(9) 1 d . U P A 1
H62 H 0.539134 0.690226 0.557936 0.031 Uiso 0.549(9) 1 calc R U P A 1
C62B C 0.514(3) 0.620(3) 0.5484(11) 0.021(3) Uani 0.451(9) 1 d D U P A 2
H62B H 0.556636 0.692487 0.549235 0.025 Uiso 0.451(9) 1 calc R U P A 2
C63 C 0.3850(15) 0.6313(14) 0.5638(7) 0.033(3) Uani 0.549(9) 1 d . U P A 1
H63A H 0.346064 0.668707 0.531805 0.040 Uiso 0.549(9) 1 calc R U P A 1
H63B H 0.382362 0.684043 0.593861 0.040 Uiso 0.549(9) 1 calc R U P A 1
C63B C 0.3945(18) 0.6502(18) 0.5502(8) 0.028(3) Uani 0.451(9) 1 d . U P A 2
H63C H 0.391544 0.700866 0.580999 0.034 Uiso 0.451(9) 1 calc R U P A 2
H63D H 0.367460 0.695142 0.518230 0.034 Uiso 0.451(9) 1 calc R U P A 2
C64 C 0.3265(11) 0.5193(12) 0.5738(6) 0.038(3) Uani 0.549(9) 1 d . U P A 1
H64A H 0.299116 0.483914 0.539298 0.046 Uiso 0.549(9) 1 calc R U P A 1
H64B H 0.262714 0.538679 0.591023 0.046 Uiso 0.549(9) 1 calc R U P A 1
C64B C 0.3169(14) 0.5496(14) 0.5537(7) 0.036(3) Uani 0.451(9) 1 d . U P A 2
H64C H 0.247930 0.580232 0.562884 0.043 Uiso 0.451(9) 1 calc R U P A 2
H64D H 0.300740 0.513547 0.518480 0.043 Uiso 0.451(9) 1 calc R U P A 2
C65 C 0.3943(11) 0.4292(10) 0.6078(5) 0.033(2) Uani 0.549(9) 1 d . U P A 1
H65A H 0.358713 0.353466 0.600911 0.039 Uiso 0.549(9) 1 calc R U P A 1
H65B H 0.392433 0.448084 0.645298 0.039 Uiso 0.549(9) 1 calc R U P A 1
C65B C 0.3580(13) 0.4574(14) 0.5933(7) 0.034(3) Uani 0.451(9) 1 d . U P A 2
H65C H 0.312101 0.388114 0.585858 0.040 Uiso 0.451(9) 1 calc R U P A 2
H65D H 0.349177 0.484869 0.628963 0.040 Uiso 0.451(9) 1 calc R U P A 2
C66 C 0.7231(12) 0.4174(12) 0.6279(7) 0.040(3) Uani 0.549(9) 1 d . . P A 1
H66 H 0.671900 0.370086 0.641809 0.048 Uiso 0.549(9) 1 calc R U P A 1
C66B C 0.7615(14) 0.4448(15) 0.6156(7) 0.034(3) Uani 0.451(9) 1 d . . P A 2
H66B H 0.734451 0.383111 0.634217 0.041 Uiso 0.451(9) 1 calc R U P A 2
C67 C 0.8316(10) 0.3873(12) 0.6341(7) 0.051(4) Uani 0.549(9) 1 d . . P A 1
H67 H 0.857785 0.319701 0.652470 0.061 Uiso 0.549(9) 1 calc R U P A 1
C67B C 0.8687(16) 0.434(2) 0.6111(10) 0.038(5) Uani 0.451(9) 1 d . . P A 2
H67B H 0.908041 0.367130 0.624233 0.045 Uiso 0.451(9) 1 calc R U P A 2
C68 C 0.9006(17) 0.4616(18) 0.6119(11) 0.041(5) Uani 0.549(9) 1 d . . P A 1
H68 H 0.975948 0.444831 0.615281 0.049 Uiso 0.549(9) 1 calc R U P A 1
C68B C 0.9193(13) 0.5212(19) 0.5870(7) 0.045(4) Uani 0.451(9) 1 d . . P A 2
H68B H 0.993363 0.515396 0.582181 0.054 Uiso 0.451(9) 1 calc R U P A 2
C69 C 0.8613(12) 0.5567(14) 0.5859(6) 0.043(3) Uani 0.549(9) 1 d . . P A 1
H69 H 0.906928 0.607227 0.569972 0.052 Uiso 0.549(9) 1 calc R U P A 1
C69B C 0.8565(11) 0.6198(17) 0.5697(6) 0.037(3) Uani 0.451(9) 1 d . . P A 2
H69B H 0.889493 0.682891 0.554606 0.045 Uiso 0.451(9) 1 calc R U P A 2
C70 C 0.7476(13) 0.5781(14) 0.5833(7) 0.037(4) Uani 0.549(9) 1 d . . P A 1
H70 H 0.719672 0.646356 0.566008 0.044 Uiso 0.549(9) 1 calc R U P A 1
C70B C 0.7479(16) 0.6240(17) 0.5747(8) 0.030(4) Uani 0.451(9) 1 d . . P A 2
H70B H 0.706972 0.690257 0.562654 0.036 Uiso 0.451(9) 1 calc R U P A 2
C77 C 0.2656(6) 0.8887(6) 0.6457(3) 0.0507(16) Uani 1 1 d . . . . .
H77 H 0.243738 0.811656 0.637752 0.061 Uiso 1 1 calc R U . . .
C78 C 0.2607(5) 0.9327(6) 0.6948(3) 0.0467(15) Uani 1 1 d . . . . .
H78 H 0.233565 0.886490 0.720541 0.056 Uiso 1 1 calc R U . . .
C79 C 0.2947(5) 1.0431(6) 0.7073(3) 0.0430(14) Uani 1 1 d . . . . .
H79 H 0.291734 1.073128 0.741519 0.052 Uiso 1 1 calc R U . . .
C80 C 0.3332(5) 1.1101(5) 0.6694(3) 0.0423(15) Uani 1 1 d . . . . .
H80 H 0.357686 1.186129 0.677897 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3365(5) 1.0681(6) 0.6197(3) 0.0451(15) Uani 1 1 d . . . . .
H81 H 0.362012 1.115276 0.593851 0.054 Uiso 1 1 calc R U . . .
C82 C 0.3028(6) 0.9572(6) 0.6072(3) 0.0506(16) Uani 1 1 d . . . . .
H82 H 0.304875 0.927686 0.572856 0.061 Uiso 1 1 calc R U . . .
B1 B 0.7064(4) 0.4605(5) 0.9050(2) 0.0257(11) Uani 1 1 d . . . . .
B2 B 1.1712(5) 0.5488(5) 0.7572(2) 0.0261(11) Uani 1 1 d . . . . .
C71 C 0.1471(6) 0.5461(6) 0.9793(3) 0.0480(16) Uani 1 1 d . . . . .
H71 H 0.143018 0.627627 0.979133 0.058 Uiso 1 1 calc R U . . .
C72 C 0.0559(6) 0.4802(8) 0.9843(3) 0.057(2) Uani 1 1 d . . . . .
H72 H -0.011086 0.517208 0.986970 0.068 Uiso 1 1 calc R U . . .
C73 C 0.0615(5) 0.3612(7) 0.9852(3) 0.0538(18) Uani 1 1 d . . . . .
H73 H -0.000969 0.316652 0.988787 0.065 Uiso 1 1 calc R U . . .
C74 C 0.1586(5) 0.3083(6) 0.9810(3) 0.0421(14) Uani 1 1 d . . . . .
H74 H 0.163275 0.226800 0.981747 0.050 Uiso 1 1 calc R U . . .
C75 C 0.2492(5) 0.3728(5) 0.9757(2) 0.0363(12) Uani 1 1 d . . . . .
H75 H 0.315758 0.335351 0.972621 0.044 Uiso 1 1 calc R U . . .
C76 C 0.2438(5) 0.4915(6) 0.9748(2) 0.0402(13) Uani 1 1 d . . . . .
H76 H 0.306456 0.535428 0.970985 0.048 Uiso 1 1 calc R U . . .
C83 C 1.0226(15) 0.1683(15) 0.5489(6) 0.057(4) Uani 0.549(9) 1 d . . P A 1
H83 H 1.042153 0.103579 0.570799 0.068 Uiso 0.549(9) 1 calc R U P A 1
C84 C 0.9299(13) 0.1673(15) 0.5132(7) 0.057(4) Uani 0.549(9) 1 d . . P A 1
H84 H 0.883288 0.102341 0.511562 0.068 Uiso 0.549(9) 1 calc R U P A 1
C85 C 0.9026(16) 0.2582(18) 0.4797(10) 0.057(5) Uani 0.549(9) 1 d . . P A 1
H85 H 0.838686 0.256085 0.454464 0.068 Uiso 0.549(9) 1 calc R U P A 1
C86 C 0.9696(12) 0.3516(13) 0.4836(8) 0.065(5) Uani 0.549(9) 1 d . . P A 1
H86 H 0.952115 0.415156 0.460665 0.078 Uiso 0.549(9) 1 calc R U P A 1
C87 C 1.0626(12) 0.3554(12) 0.5206(7) 0.065(4) Uani 0.549(9) 1 d . . P A 1
H87 H 1.107925 0.421460 0.522927 0.078 Uiso 0.549(9) 1 calc R U P A 1
C88 C 1.0887(14) 0.2668(17) 0.5527(7) 0.065(5) Uani 0.549(9) 1 d . . P A 1
H88 H 1.152039 0.269977 0.578198 0.078 Uiso 0.549(9) 1 calc R U P A 1
C86B C 0.1190(9) 0.3366(9) 0.4693(5) 0.062(5) Uani 0.451(9) 1 d G . P A 2
H86B H 0.164584 0.382535 0.451146 0.075 Uiso 0.451(9) 1 calc R U P A 2
C85B C 0.0088(10) 0.3281(12) 0.4504(5) 0.057(4) Uani 0.451(9) 1 d G . P A 2
H85B H -0.020838 0.368202 0.419368 0.069 Uiso 0.451(9) 1 calc R U P A 2
C84B C -0.0580(8) 0.2609(14) 0.4770(7) 0.072(11) Uani 0.451(9) 1 d G . P A 2
H84B H -0.133230 0.255057 0.464102 0.087 Uiso 0.451(9) 1 calc R U P A 2
C83B C -0.0146(13) 0.2022(14) 0.5225(7) 0.077(7) Uani 0.451(9) 1 d G . P A 2
H83B H -0.060201 0.156243 0.540613 0.092 Uiso 0.451(9) 1 calc R U P A 2
C88B C 0.0956(14) 0.2107(12) 0.5413(5) 0.069(7) Uani 0.451(9) 1 d G . P A 2
H88B H 0.125219 0.170574 0.572392 0.083 Uiso 0.451(9) 1 calc R U P A 2
C87B C 0.1623(9) 0.2779(10) 0.5148(5) 0.067(6) Uani 0.451(9) 1 d G . P A 2
H87B H 0.237613 0.283719 0.527659 0.080 Uiso 0.451(9) 1 calc R U P A 2
N3 N 0.6890(5) 0.5211(5) 0.6000(2) 0.0445(14) Uani 1 1 d . . . . .
B3 B 0.5603(5) 0.5417(5) 0.6032(3) 0.0320(13) Uani 1 1 d 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
N1 C40 1.340(7) . ?
N1 C44 1.350(7) . ?
N1 B1 1.646(7) . ?
N2 C53 1.334(7) . ?
N2 C57 1.346(7) . ?
N2 B2 1.665(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.566(7) . ?
C1 C9 1.564(7) . ?
C1 C16 1.562(6) . ?
C2 C3 1.527(7) . ?
C2 C22 1.513(7) . ?
C2 C23 1.531(7) . ?
C3 C4 1.395(7) . ?
C3 C8 1.381(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(7) . ?
C8 C9 1.524(7) . ?
C9 C10 1.513(7) . ?
C9 C26 1.535(7) . ?
C10 C11 1.394(8) . ?
C10 C15 1.382(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(7) . ?
C15 C16 1.516(7) . ?
C16 C17 1.507(7) . ?
C16 C29 1.550(7) . ?
C17 C18 1.391(7) . ?
C17 C22 1.390(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.536(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 B1 1.626(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.529(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 B2 1.634(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 B3 1.632(8) . ?
C32 H32 1.0000 . ?
C32 C33 1.539(7) . ?
C32 C39 1.547(7) . ?
C32 B1 1.626(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.538(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.533(7) . ?
C36 H36 1.0000 . ?
C36 C37 1.534(7) . ?
C36 B1 1.631(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.538(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.531(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.382(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(8) . ?
C44 H44 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.555(7) . ?
C45 C52 1.542(7) . ?
C45 B2 1.608(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.541(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.526(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.540(7) . ?
C49 H49 1.0000 . ?
C49 C50 1.543(7) . ?
C49 B2 1.625(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.541(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.538(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C54 1.384(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(8) . ?
C57 H57 0.9500 . ?
C58 H58 1.0000 . ?
C58 C59 1.55(3) . ?
C58 C65 1.561(18) . ?
C58 B3 1.555(18) . ?
C58B H58B 1.0000 . ?
C58B C59B 1.62(4) . ?
C58B C65B 1.57(2) . ?
C58B B3 1.709(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.48(3) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.60(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.53(3) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.56(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.52(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.61(4) . ?
C62 H62 1.0000 . ?
C62 C63 1.53(3) . ?
C62 B3 1.54(2) . ?
C62B H62B 1.0000 . ?
C62B C63B 1.54(4) . ?
C62B B3 1.70(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.533(19) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.53(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.535(16) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B C65B 1.51(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66 H66 0.9500 . ?
C66 C67 1.382(19) . ?
C66 N3 1.434(16) . ?
C66B H66B 0.9500 . ?
C66B C67B 1.36(3) . ?
C66B N3 1.287(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.40(2) . ?
C67B H67B 0.9500 . ?
C67B C68B 1.39(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.35(3) . ?
C68B H68B 0.9500 . ?
C68B C69B 1.42(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.43(2) . ?
C69B H69B 0.9500 . ?
C69B C70B 1.38(2) . ?
C70 H70 0.9500 . ?
C70 N3 1.117(19) . ?
C70B H70B 0.9500 . ?
C70B N3 1.591(18) . ?
C77 H77 0.9500 . ?
C77 C78 1.369(10) . ?
C77 C82 1.399(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.375(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.386(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.371(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.378(10) . ?
C82 H82 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.392(11) . ?
C71 C76 1.381(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(9) . ?
C76 H76 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.36(2) . ?
C83 C88 1.40(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.37(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.36(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.39(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.33(3) . ?
C88 H88 0.9500 . ?
C86B H86B 0.9500 . ?
C86B C85B 1.3900 . ?
C86B C87B 1.3900 . ?
C85B H85B 0.9500 . ?
C85B C84B 1.3900 . ?
C84B H84B 0.9500 . ?
C84B C83B 1.3900 . ?
C83B H83B 0.9500 . ?
C83B C88B 1.3900 . ?
C88B H88B 0.9500 . ?
C88B C87B 1.3900 . ?
C87B H87B 0.9500 . ?
N3 B3 1.634(9) . ?

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
C40 N1 C44 117.6(5) . . ?
C40 N1 B1 120.2(4) . . ?
C44 N1 B1 122.0(4) . . ?
C53 N2 C57 118.6(5) . . ?
C53 N2 B2 120.1(4) . . ?
C57 N2 B2 121.1(5) . . ?
C2 C1 H1 110.6 . . ?
C9 C1 H1 110.6 . . ?
C9 C1 C2 109.0(4) . . ?
C16 C1 H1 110.6 . . ?
C16 C1 C2 107.7(4) . . ?
C16 C1 C9 108.2(4) . . ?
C3 C2 C1 102.7(4) . . ?
C3 C2 C23 109.3(4) . . ?
C22 C2 C1 104.0(4) . . ?
C22 C2 C3 110.4(4) . . ?
C22 C2 C23 114.0(4) . . ?
C23 C2 C1 115.8(4) . . ?
C4 C3 C2 127.0(5) . . ?
C8 C3 C2 112.9(4) . . ?
C8 C3 C4 120.1(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(5) . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 120.5(5) . . ?
C3 C8 C9 112.1(4) . . ?
C7 C8 C9 127.3(5) . . ?
C8 C9 C1 103.2(4) . . ?
C8 C9 C26 110.8(4) . . ?
C10 C9 C1 103.4(4) . . ?
C10 C9 C8 112.5(4) . . ?
C10 C9 C26 112.7(4) . . ?
C26 C9 C1 113.6(4) . . ?
C11 C10 C9 127.3(5) . . ?
C15 C10 C9 112.5(4) . . ?
C15 C10 C11 120.1(5) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.1(6) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(6) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 121.1(5) . . ?
C10 C15 C16 112.1(4) . . ?
C14 C15 C16 126.8(5) . . ?
C15 C16 C1 103.6(4) . . ?
C15 C16 C29 113.3(4) . . ?
C17 C16 C1 104.0(4) . . ?
C17 C16 C15 113.4(4) . . ?
C17 C16 C29 110.0(4) . . ?
C29 C16 C1 112.0(4) . . ?
C18 C17 C16 127.8(5) . . ?
C22 C17 C16 112.3(4) . . ?
C22 C17 C18 119.8(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C2 111.7(5) . . ?
C21 C22 C2 127.4(5) . . ?
C21 C22 C17 120.8(5) . . ?
C2 C23 H23A 108.4 . . ?
C2 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C2 115.6(4) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.7(4) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 107.9 . . ?
C24 C25 H25B 107.9 . . ?
C24 C25 B1 117.5(4) . . ?
H25A C25 H25B 107.2 . . ?
B1 C25 H25A 107.9 . . ?
B1 C25 H25B 107.9 . . ?
C9 C26 H26A 108.6 . . ?
C9 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C9 114.8(4) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 115.7(4) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 108.2 . . ?
C27 C28 H28B 108.2 . . ?
C27 C28 B2 116.3(4) . . ?
H28A C28 H28B 107.4 . . ?
B2 C28 H28A 108.2 . . ?
B2 C28 H28B 108.2 . . ?
C16 C29 H29A 108.3 . . ?
C16 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C16 116.0(4) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C29 C30 C31 113.4(5) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 108.1 . . ?
C30 C31 H31B 108.1 . . ?
C30 C31 B3 116.6(5) . . ?
H31A C31 H31B 107.3 . . ?
B3 C31 H31A 108.1 . . ?
B3 C31 H31B 108.1 . . ?
C33 C32 H32 107.9 . . ?
C33 C32 C39 113.3(5) . . ?
C33 C32 B1 111.4(4) . . ?
C39 C32 H32 107.9 . . ?
C39 C32 B1 108.2(4) . . ?
B1 C32 H32 107.9 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 115.7(4) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 113.9(5) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.6(4) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36 107.8 . . ?
C35 C36 C37 113.1(5) . . ?
C35 C36 B1 111.0(4) . . ?
C37 C36 H36 107.8 . . ?
C37 C36 B1 109.3(4) . . ?
B1 C36 H36 107.8 . . ?
C36 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C36 C37 C38 115.5(4) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C37 115.0(5) . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C32 C39 H39A 108.6 . . ?
C32 C39 H39B 108.6 . . ?
C38 C39 C32 114.7(5) . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
N1 C40 H40 118.6 . . ?
N1 C40 C41 122.7(5) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(5) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 121.0 . . ?
C43 C42 C41 117.9(6) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 H43 120.2 . . ?
N1 C44 C43 122.8(5) . . ?
N1 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C46 C45 H45 108.0 . . ?
C46 C45 B2 111.8(4) . . ?
C52 C45 H45 108.0 . . ?
C52 C45 C46 112.1(4) . . ?
C52 C45 B2 108.7(5) . . ?
B2 C45 H45 108.0 . . ?
C45 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.6(5) . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.9(4) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
C47 C48 C49 114.5(4) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C48 C49 H49 108.2 . . ?
C48 C49 C50 113.4(4) . . ?
C48 C49 B2 111.0(5) . . ?
C50 C49 H49 108.2 . . ?
C50 C49 B2 107.8(4) . . ?
B2 C49 H49 108.2 . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 C49 115.1(5) . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 C50 114.5(4) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C45 C52 H52A 108.7 . . ?
C45 C52 H52B 108.7 . . ?
C51 C52 C45 114.1(4) . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
N2 C53 H53 119.0 . . ?
N2 C53 C54 122.1(5) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(6) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.8 . . ?
C56 C55 C54 118.4(5) . . ?
C56 C55 H55 120.8 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(6) . . ?
C57 C56 H56 120.2 . . ?
N2 C57 C56 122.0(6) . . ?
N2 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C59 C58 H58 111.7 . . ?
C59 C58 C65 99.5(11) . . ?
C59 C58 B3 116.9(15) . . ?
C65 C58 H58 111.7 . . ?
B3 C58 H58 111.7 . . ?
B3 C58 C65 104.5(11) . . ?
C59B C58B H58B 105.6 . . ?
C59B C58B B3 101.4(15) . . ?
C65B C58B H58B 105.6 . . ?
C65B C58B C59B 127.2(16) . . ?
C65B C58B B3 109.6(13) . . ?
B3 C58B H58B 105.6 . . ?
C58 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 C58 116.6(18) . . ?
C60 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C58B C59B H59C 109.9 . . ?
C58B C59B H59D 109.9 . . ?
H59C C59B H59D 108.3 . . ?
C60B C59B C58B 108.7(17) . . ?
C60B C59B H59C 109.9 . . ?
C60B C59B H59D 109.9 . . ?
C59 C60 H60A 107.6 . . ?
C59 C60 H60B 107.6 . . ?
C59 C60 C61 118.8(18) . . ?
H60A C60 H60B 107.1 . . ?
C61 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
C59B C60B H60C 110.4 . . ?
C59B C60B H60D 110.4 . . ?
H60C C60B H60D 108.6 . . ?
C61B C60B C59B 107(2) . . ?
C61B C60B H60C 110.4 . . ?
C61B C60B H60D 110.4 . . ?
C60 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C60 112.5(18) . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C60B C61B H61C 107.8 . . ?
C60B C61B H61D 107.8 . . ?
C60B C61B C62B 118(2) . . ?
H61C C61B H61D 107.1 . . ?
C62B C61B H61C 107.8 . . ?
C62B C61B H61D 107.8 . . ?
C61 C62 H62 107.6 . . ?
C61 C62 C63 111.8(18) . . ?
C61 C62 B3 113(2) . . ?
C63 C62 H62 107.6 . . ?
C63 C62 B3 108.8(16) . . ?
B3 C62 H62 107.6 . . ?
C61B C62B H62B 108.6 . . ?
C61B C62B B3 108(3) . . ?
C63B C62B C61B 115(2) . . ?
C63B C62B H62B 108.6 . . ?
C63B C62B B3 108.2(17) . . ?
B3 C62B H62B 108.6 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
C62 C63 C64 113.2(15) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62B C63B H63C 108.1 . . ?
C62B C63B H63D 108.1 . . ?
H63C C63B H63D 107.3 . . ?
C64B C63B C62B 116.6(18) . . ?
C64B C63B H63C 108.1 . . ?
C64B C63B H63D 108.1 . . ?
C63 C64 H64A 108.3 . . ?
C63 C64 H64B 108.3 . . ?
C63 C64 C65 116.1(11) . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 H64A 108.3 . . ?
C65 C64 H64B 108.3 . . ?
C63B C64B H64C 108.5 . . ?
C63B C64B H64D 108.5 . . ?
H64C C64B H64D 107.5 . . ?
C65B C64B C63B 115.3(14) . . ?
C65B C64B H64C 108.4 . . ?
C65B C64B H64D 108.5 . . ?
C58 C65 H65A 108.1 . . ?
C58 C65 H65B 108.1 . . ?
C64 C65 C58 116.8(11) . . ?
C64 C65 H65A 108.1 . . ?
C64 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C58B C65B H65C 108.6 . . ?
C58B C65B H65D 108.6 . . ?
C64B C65B C58B 114.6(14) . . ?
C64B C65B H65C 108.6 . . ?
C64B C65B H65D 108.6 . . ?
H65C C65B H65D 107.6 . . ?
C67 C66 H66 120.6 . . ?
C67 C66 N3 118.9(13) . . ?
N3 C66 H66 120.6 . . ?
C67B C66B H66B 113.2 . . ?
N3 C66B H66B 113.2 . . ?
N3 C66B C67B 133.7(18) . . ?
C66 C67 H67 121.7 . . ?
C66 C67 C68 116.5(16) . . ?
C68 C67 H67 121.7 . . ?
C66B C67B H67B 120.6 . . ?
C66B C67B C68B 118.8(18) . . ?
C68B C67B H67B 120.6 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(19) . . ?
C69 C68 H68 119.7 . . ?
C67B C68B H68B 121.1 . . ?
C67B C68B C69B 117.7(17) . . ?
C69B C68B H68B 121.1 . . ?
C68 C69 H69 121.6 . . ?
C68 C69 C70 116.9(16) . . ?
C70 C69 H69 121.6 . . ?
C68B C69B H69B 119.9 . . ?
C70B C69B C68B 120.2(17) . . ?
C70B C69B H69B 119.9 . . ?
C69 C70 H70 117.4 . . ?
N3 C70 C69 125.3(16) . . ?
N3 C70 H70 117.4 . . ?
C69B C70B H70B 119.0 . . ?
C69B C70B N3 121.9(14) . . ?
N3 C70B H70B 119.0 . . ?
C78 C77 H77 120.0 . . ?
C78 C77 C82 120.0(7) . . ?
C82 C77 H77 120.0 . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.6(7) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 120.4 . . ?
C78 C79 C80 119.2(6) . . ?
C80 C79 H79 120.4 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.8(6) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0(7) . . ?
C82 C81 H81 120.0 . . ?
C77 C82 H82 120.3 . . ?
C81 C82 C77 119.4(7) . . ?
C81 C82 H82 120.3 . . ?
C25 B1 N1 104.2(4) . . ?
C25 B1 C32 114.9(4) . . ?
C25 B1 C36 113.4(4) . . ?
C32 B1 N1 110.4(4) . . ?
C32 B1 C36 103.9(4) . . ?
C36 B1 N1 110.0(4) . . ?
C28 B2 N2 103.9(4) . . ?
C45 B2 N2 109.3(4) . . ?
C45 B2 C28 116.4(4) . . ?
C45 B2 C49 105.2(4) . . ?
C49 B2 N2 108.6(4) . . ?
C49 B2 C28 113.4(5) . . ?
C72 C71 H71 120.4 . . ?
C76 C71 H71 120.4 . . ?
C76 C71 C72 119.2(7) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.8(6) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(7) . . ?
C74 C73 H73 120.4 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.5(6) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(6) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 119.9(7) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C84 C83 H83 120.5 . . ?
C84 C83 C88 118.9(17) . . ?
C88 C83 H83 120.5 . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C85 121.4(15) . . ?
C85 C84 H84 119.3 . . ?
C84 C85 H85 120.9 . . ?
C86 C85 C84 118.3(19) . . ?
C86 C85 H85 120.9 . . ?
C85 C86 H86 119.4 . . ?
C85 C86 C87 121.1(17) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(13) . . ?
C88 C87 H87 119.9 . . ?
C83 C88 H88 119.9 . . ?
C87 C88 C83 120.1(16) . . ?
C87 C88 H88 119.9 . . ?
C85B C86B H86B 120.0 . . ?
C85B C86B C87B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C83B C84B C85B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C84B C83B C88B 120.0 . . ?
C88B C83B H83B 120.0 . . ?
C83B C88B H88B 120.0 . . ?
C87B C88B C83B 120.0 . . ?
C87B C88B H88B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C88B C87B C86B 120.0 . . ?
C88B C87B H87B 120.0 . . ?
C66 N3 B3 108.6(9) . . ?
C66B N3 C70B 107.6(11) . . ?
C66B N3 B3 137.2(11) . . ?
C70 N3 C66 121.9(12) . . ?
C70 N3 B3 129.2(10) . . ?
C70B N3 B3 115.1(8) . . ?
C31 B3 C58B 113.9(9) . . ?
C31 B3 C62B 117.4(15) . . ?
C31 B3 N3 104.4(5) . . ?
C58 B3 C31 114.2(8) . . ?
C58 B3 N3 101.9(7) . . ?
C62 B3 C31 113.4(14) . . ?
C62 B3 C58 109.8(14) . . ?
C62 B3 N3 112.5(12) . . ?
C62B B3 C58B 100.9(15) . . ?
N3 B3 C58B 115.6(8) . . ?
N3 B3 C62B 104.8(13) . . ?

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
N1 C40 C41 C42 -0.7(9) . . . . ?
N2 C53 C54 C55 -0.2(9) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
C1 C2 C3 C8 -0.8(5) . . . . ?
C1 C2 C22 C17 -3.9(5) . . . . ?
C1 C2 C22 C21 177.6(5) . . . . ?
C1 C2 C23 C24 -61.4(6) . . . . ?
C1 C9 C10 C11 -178.2(5) . . . . ?
C1 C9 C10 C15 1.9(6) . . . . ?
C1 C9 C26 C27 -60.9(6) . . . . ?
C1 C16 C17 C18 176.8(5) . . . . ?
C1 C16 C17 C22 -5.5(6) . . . . ?
C1 C16 C29 C30 -67.3(6) . . . . ?
C2 C1 C9 C8 -3.1(5) . . . . ?
C2 C1 C9 C10 -120.5(4) . . . . ?
C2 C1 C9 C26 117.0(4) . . . . ?
C2 C1 C16 C15 121.7(4) . . . . ?
C2 C1 C16 C17 2.9(5) . . . . ?
C2 C1 C16 C29 -115.8(4) . . . . ?
C2 C3 C4 C5 178.6(5) . . . . ?
C2 C3 C8 C7 -179.1(4) . . . . ?
C2 C3 C8 C9 -1.3(6) . . . . ?
C2 C23 C24 C25 -170.4(4) . . . . ?
C3 C2 C22 C17 105.6(5) . . . . ?
C3 C2 C22 C21 -72.9(6) . . . . ?
C3 C2 C23 C24 -176.7(4) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C3 C8 C9 C1 2.7(5) . . . . ?
C3 C8 C9 C10 113.5(5) . . . . ?
C3 C8 C9 C26 -119.3(5) . . . . ?
C4 C3 C8 C7 -0.6(7) . . . . ?
C4 C3 C8 C9 177.2(5) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
C5 C6 C7 C8 -0.6(8) . . . . ?
C6 C7 C8 C3 0.7(8) . . . . ?
C6 C7 C8 C9 -176.8(5) . . . . ?
C7 C8 C9 C1 -179.6(5) . . . . ?
C7 C8 C9 C10 -68.8(7) . . . . ?
C7 C8 C9 C26 58.4(6) . . . . ?
C8 C3 C4 C5 0.3(8) . . . . ?
C8 C9 C10 C11 71.1(7) . . . . ?
C8 C9 C10 C15 -108.8(5) . . . . ?
C8 C9 C26 C27 54.8(6) . . . . ?
C9 C1 C2 C3 2.4(5) . . . . ?
C9 C1 C2 C22 117.5(4) . . . . ?
C9 C1 C2 C23 -116.6(4) . . . . ?
C9 C1 C16 C15 4.0(5) . . . . ?
C9 C1 C16 C17 -114.8(4) . . . . ?
C9 C1 C16 C29 126.4(4) . . . . ?
C9 C10 C11 C12 -179.7(5) . . . . ?
C9 C10 C15 C14 -179.6(5) . . . . ?
C9 C10 C15 C16 0.7(6) . . . . ?
C9 C26 C27 C28 -177.3(4) . . . . ?
C10 C9 C26 C27 -178.2(4) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
C10 C15 C16 C1 -2.9(5) . . . . ?
C10 C15 C16 C17 109.1(5) . . . . ?
C10 C15 C16 C29 -124.5(5) . . . . ?
C11 C10 C15 C14 0.4(8) . . . . ?
C11 C10 C15 C16 -179.3(5) . . . . ?
C11 C12 C13 C14 -0.9(10) . . . . ?
C12 C13 C14 C15 1.6(9) . . . . ?
C13 C14 C15 C10 -1.4(8) . . . . ?
C13 C14 C15 C16 178.3(5) . . . . ?
C14 C15 C16 C1 177.4(5) . . . . ?
C14 C15 C16 C17 -70.6(7) . . . . ?
C14 C15 C16 C29 55.8(7) . . . . ?
C15 C10 C11 C12 0.3(8) . . . . ?
C15 C16 C17 C18 65.0(7) . . . . ?
C15 C16 C17 C22 -117.3(5) . . . . ?
C15 C16 C29 C30 49.5(6) . . . . ?
C16 C1 C2 C3 -114.8(4) . . . . ?
C16 C1 C2 C22 0.3(5) . . . . ?
C16 C1 C2 C23 126.2(4) . . . . ?
C16 C1 C9 C8 113.8(4) . . . . ?
C16 C1 C9 C10 -3.6(5) . . . . ?
C16 C1 C9 C26 -126.1(4) . . . . ?
C16 C17 C18 C19 176.3(5) . . . . ?
C16 C17 C22 C2 6.1(6) . . . . ?
C16 C17 C22 C21 -175.2(5) . . . . ?
C16 C29 C30 C31 164.2(4) . . . . ?
C17 C16 C29 C30 177.6(4) . . . . ?
C17 C18 C19 C20 -1.8(8) . . . . ?
C18 C17 C22 C2 -176.0(5) . . . . ?
C18 C17 C22 C21 2.7(8) . . . . ?
C18 C19 C20 C21 3.4(8) . . . . ?
C19 C20 C21 C22 -1.9(8) . . . . ?
C20 C21 C22 C2 177.3(5) . . . . ?
C20 C21 C22 C17 -1.1(7) . . . . ?
C22 C2 C3 C4 70.5(6) . . . . ?
C22 C2 C3 C8 -111.1(5) . . . . ?
C22 C2 C23 C24 59.2(6) . . . . ?
C22 C17 C18 C19 -1.2(8) . . . . ?
C23 C2 C3 C4 -55.7(7) . . . . ?
C23 C2 C3 C8 122.7(5) . . . . ?
C23 C2 C22 C17 -130.8(5) . . . . ?
C23 C2 C22 C21 50.6(7) . . . . ?
C23 C24 C25 B1 175.8(4) . . . . ?
C24 C25 B1 N1 74.0(5) . . . . ?
C24 C25 B1 C32 -47.0(6) . . . . ?
C24 C25 B1 C36 -166.4(4) . . . . ?
C26 C9 C10 C11 -55.0(7) . . . . ?
C26 C9 C10 C15 125.0(5) . . . . ?
C26 C27 C28 B2 179.9(4) . . . . ?
C27 C28 B2 N2 -59.9(5) . . . . ?
C27 C28 B2 C45 60.2(6) . . . . ?
C27 C28 B2 C49 -177.6(4) . . . . ?
C29 C16 C17 C18 -63.1(7) . . . . ?
C29 C16 C17 C22 114.6(5) . . . . ?
C29 C30 C31 B3 169.7(5) . . . . ?
C30 C31 B3 C58 167.4(7) . . . . ?
C30 C31 B3 C58B -176.1(8) . . . . ?
C30 C31 B3 C62 -65.8(14) . . . . ?
C30 C31 B3 C62B -58.5(15) . . . . ?
C30 C31 B3 N3 56.9(6) . . . . ?
C32 C33 C34 C35 -43.1(7) . . . . ?
C33 C32 C39 C38 67.6(6) . . . . ?
C33 C32 B1 N1 58.6(6) . . . . ?
C33 C32 B1 C25 176.1(4) . . . . ?
C33 C32 B1 C36 -59.4(5) . . . . ?
C33 C34 C35 C36 44.5(7) . . . . ?
C34 C35 C36 C37 67.4(6) . . . . ?
C34 C35 C36 B1 -55.9(6) . . . . ?
C35 C36 C37 C38 -71.2(6) . . . . ?
C35 C36 B1 N1 -57.2(5) . . . . ?
C35 C36 B1 C25 -173.4(4) . . . . ?
C35 C36 B1 C32 61.1(5) . . . . ?
C36 C37 C38 C39 -40.5(7) . . . . ?
C37 C36 B1 N1 177.4(4) . . . . ?
C37 C36 B1 C25 61.1(6) . . . . ?
C37 C36 B1 C32 -64.4(5) . . . . ?
C37 C38 C39 C32 42.2(7) . . . . ?
C39 C32 C33 C34 -69.1(6) . . . . ?
C39 C32 B1 N1 -176.3(4) . . . . ?
C39 C32 B1 C25 -58.8(6) . . . . ?
C39 C32 B1 C36 65.8(5) . . . . ?
C40 N1 C44 C43 1.0(8) . . . . ?
C40 N1 B1 C25 80.9(5) . . . . ?
C40 N1 B1 C32 -155.2(5) . . . . ?
C40 N1 B1 C36 -41.1(6) . . . . ?
C40 C41 C42 C43 1.5(9) . . . . ?
C41 C42 C43 C44 -1.1(9) . . . . ?
C42 C43 C44 N1 -0.1(9) . . . . ?
C44 N1 C40 C41 -0.6(8) . . . . ?
C44 N1 B1 C25 -94.0(5) . . . . ?
C44 N1 B1 C32 29.9(7) . . . . ?
C44 N1 B1 C36 144.1(5) . . . . ?
C45 C46 C47 C48 44.2(6) . . . . ?
C46 C45 C52 C51 -68.2(6) . . . . ?
C46 C45 B2 N2 -57.9(6) . . . . ?
C46 C45 B2 C28 -175.1(4) . . . . ?
C46 C45 B2 C49 58.4(5) . . . . ?
C46 C47 C48 C49 -46.1(6) . . . . ?
C47 C48 C49 C50 -65.7(6) . . . . ?
C47 C48 C49 B2 55.8(6) . . . . ?
C48 C49 C50 C51 68.5(6) . . . . ?
C48 C49 B2 N2 56.8(5) . . . . ?
C48 C49 B2 C28 171.7(4) . . . . ?
C48 C49 B2 C45 -60.0(5) . . . . ?
C49 C50 C51 C52 43.5(6) . . . . ?
C50 C49 B2 N2 -178.4(4) . . . . ?
C50 C49 B2 C28 -63.5(6) . . . . ?
C50 C49 B2 C45 64.7(5) . . . . ?
C50 C51 C52 C45 -43.5(6) . . . . ?
C52 C45 C46 C47 69.7(6) . . . . ?
C52 C45 B2 N2 177.8(4) . . . . ?
C52 C45 B2 C28 60.7(6) . . . . ?
C52 C45 B2 C49 -65.8(5) . . . . ?
C53 N2 C57 C56 1.2(8) . . . . ?
C53 N2 B2 C28 91.0(5) . . . . ?
C53 N2 B2 C45 -33.8(6) . . . . ?
C53 N2 B2 C49 -148.0(5) . . . . ?
C53 C54 C55 C56 0.5(9) . . . . ?
C54 C55 C56 C57 0.1(9) . . . . ?
C55 C56 C57 N2 -0.9(9) . . . . ?
C57 N2 C53 C54 -0.7(8) . . . . ?
C57 N2 B2 C28 -83.3(5) . . . . ?
C57 N2 B2 C45 151.9(5) . . . . ?
C57 N2 B2 C49 37.7(6) . . . . ?
C58 C59 C60 C61 28(2) . . . . ?
C58B C59B C60B C61B 63(2) . . . . ?
C59 C58 C65 C64 -71.2(16) . . . . ?
C59 C58 B3 C31 171.8(11) . . . . ?
C59 C58 B3 C62 43.2(19) . . . . ?
C59 C58 B3 N3 -76.3(13) . . . . ?
C59 C60 C61 C62 -40(2) . . . . ?
C59B C58B C65B C64B -67(3) . . . . ?
C59B C58B B3 C31 -160.0(12) . . . . ?
C59B C58B B3 C62B 73.3(19) . . . . ?
C59B C58B B3 N3 -39.0(16) . . . . ?
C59B C60B C61B C62B -51(2) . . . . ?
C60 C61 C62 C63 -69(2) . . . . ?
C60 C61 C62 B3 54(2) . . . . ?
C60B C61B C62B C63B -67(3) . . . . ?
C60B C61B C62B B3 54(3) . . . . ?
C61 C62 C63 C64 74(2) . . . . ?
C61 C62 B3 C31 175.2(14) . . . . ?
C61 C62 B3 C58 -56(2) . . . . ?
C61 C62 B3 N3 57(2) . . . . ?
C61B C62B C63B C64B 63(2) . . . . ?
C61B C62B B3 C31 174.4(13) . . . . ?
C61B C62B B3 C58B -61(2) . . . . ?
C61B C62B B3 N3 59(2) . . . . ?
C62 C63 C64 C65 37.0(19) . . . . ?
C62B C63B C64B C65B 45(2) . . . . ?
C63 C62 B3 C31 -60(2) . . . . ?
C63 C62 B3 C58 69(2) . . . . ?
C63 C62 B3 N3 -178.1(13) . . . . ?
C63 C64 C65 C58 -37.7(17) . . . . ?
C63B C62B B3 C31 -61(2) . . . . ?
C63B C62B B3 C58B 63(2) . . . . ?
C63B C62B B3 N3 -176.1(17) . . . . ?
C63B C64B C65B C58B -43.3(19) . . . . ?
C65 C58 C59 C60 81.4(16) . . . . ?
C65 C58 B3 C31 63.0(10) . . . . ?
C65 C58 B3 C62 -65.6(17) . . . . ?
C65 C58 B3 N3 174.9(8) . . . . ?
C65B C58B C59B C60B 48(3) . . . . ?
C65B C58B B3 C31 63.4(15) . . . . ?
C65B C58B B3 C62B -63.3(19) . . . . ?
C65B C58B B3 N3 -175.7(10) . . . . ?
C66 C67 C68 C69 0(3) . . . . ?
C66 N3 B3 C31 82.7(8) . . . . ?
C66 N3 B3 C58 -36.4(10) . . . . ?
C66 N3 B3 C62 -153.9(16) . . . . ?
C66B C67B C68B C69B 2(3) . . . . ?
C66B N3 B3 C31 84.8(13) . . . . ?
C66B N3 B3 C58B -41.1(16) . . . . ?
C66B N3 B3 C62B -151.2(19) . . . . ?
C67 C66 N3 C70 0(2) . . . . ?
C67 C66 N3 B3 -174.8(12) . . . . ?
C67 C68 C69 C70 1(3) . . . . ?
C67B C66B N3 C70B -5(3) . . . . ?
C67B C66B N3 B3 179.7(19) . . . . ?
C67B C68B C69B C70B -3(3) . . . . ?
C68 C69 C70 N3 -2(2) . . . . ?
C68B C69B C70B N3 0(3) . . . . ?
C69 C70 N3 C66 1(2) . . . . ?
C69 C70 N3 B3 174.9(10) . . . . ?
C69B C70B N3 C66B 3(2) . . . . ?
C69B C70B N3 B3 179.5(14) . . . . ?
C70 N3 B3 C31 -91.5(13) . . . . ?
C70 N3 B3 C58 149.4(14) . . . . ?
C70 N3 B3 C62 32(2) . . . . ?
C70B N3 B3 C31 -89.8(10) . . . . ?
C70B N3 B3 C58B 144.3(13) . . . . ?
C70B N3 B3 C62B 34.2(18) . . . . ?
C77 C78 C79 C80 0.6(10) . . . . ?
C78 C77 C82 C81 1.4(12) . . . . ?
C78 C79 C80 C81 0.8(9) . . . . ?
C79 C80 C81 C82 -1.0(9) . . . . ?
C80 C81 C82 C77 -0.1(11) . . . . ?
C82 C77 C78 C79 -1.7(11) . . . . ?
B1 N1 C40 C41 -175.7(5) . . . . ?
B1 N1 C44 C43 176.0(5) . . . . ?
B1 C32 C33 C34 53.1(6) . . . . ?
B1 C32 C39 C38 -56.5(6) . . . . ?
B1 C36 C37 C38 53.0(6) . . . . ?
B2 N2 C53 C54 -175.1(5) . . . . ?
B2 N2 C57 C56 175.6(5) . . . . ?
B2 C45 C46 C47 -52.6(6) . . . . ?
B2 C45 C52 C51 55.9(6) . . . . ?
B2 C49 C50 C51 -54.8(6) . . . . ?
C71 C72 C73 C74 -0.3(11) . . . . ?
C72 C71 C76 C75 -0.7(10) . . . . ?
C72 C73 C74 C75 -0.2(10) . . . . ?
C73 C74 C75 C76 0.3(10) . . . . ?
C74 C75 C76 C71 0.2(10) . . . . ?
C76 C71 C72 C73 0.8(11) . . . . ?
C83 C84 C85 C86 -1(3) . . . . ?
C84 C83 C88 C87 -2(3) . . . . ?
C84 C85 C86 C87 0(3) . . . . ?
C85 C86 C87 C88 1(3) . . . . ?
C86 C87 C88 C83 1(3) . . . . ?
C88 C83 C84 C85 3(3) . . . . ?
C86B C85B C84B C83B 0.0 . . . . ?
C85B C86B C87B C88B 0.0 . . . . ?
C85B C84B C83B C88B 0.0 . . . . ?
C84B C83B C88B C87B 0.0 . . . . ?
C83B C88B C87B C86B 0.0 . . . . ?
C87B C86B C85B C84B 0.0 . . . . ?
N3 C66 C67 C68 0(2) . . . . ?
N3 C66B C67B C68B 3(4) . . . . ?
B3 C58 C59 C60 -30.3(19) . . . . ?
B3 C58 C65 C64 49.9(14) . . . . ?
B3 C58B C59B C60B -77.4(18) . . . . ?
B3 C58B C65B C64B 55.6(18) . . . . ?
B3 C62 C63 C64 -52(2) . . . . ?
B3 C62B C63B C64B -58(3) . . . . ?

_olex2_date_sample_data_collection 2021-08-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.872
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(10)
2 0.4(10)

_vrf_PLAT410_franke15            
;
PROBLEM: Short Intra H...H Contact  H47B     ..H51B     .       1.87 Ang.  
RESPONSE: Contacht within BBN unit, not surprising because BBN immanent.
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2345287'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;

# was franke17

_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H49 F9 O9 S3 Si3'
_chemical_formula_sum            'C40 H49 F9 O9 S3 Si3'
_chemical_formula_weight         1025.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H49F9O9S3Si3
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.6372(6)
_cell_length_b                   16.1597(5)
_cell_length_c                   34.9455(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.786(3)
_cell_angle_gamma                90
_cell_volume                     9955.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13650
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1420
_cell_measurement_theta_min      2.8000
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0155
-1 0 0 0.0155
0 0 -1 0.0213
0 0 1 0.0213
0 -1 0 0.1851
0 1 0 0.1851

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0016 0.0012 0.0048 0.0578 0.0519 0.0403
-1.0016 -0.0012 -0.0048 -0.0578 -0.0519 -0.0403
0.0009 -0.0016 -0.9978 0.0174 -0.0360 0.0185
-0.0009 0.0016 0.9978 -0.0174 0.0360 -0.0185
0.0040 -1.0030 0.0146 -0.0598 0.0093 0.0740
-0.0040 1.0030 -0.0146 0.0598 -0.0093 -0.0740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            71522
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -29.00   1.00   49.50    --  -38.50 -37.00  30.00   81
  2  ω    -72.00  39.00   1.00   49.50    --  -38.50  19.00-150.00  111
  3  ω    -51.00  30.00   1.00   49.50    --  -38.50  57.00 -90.00   81
  4  ω     43.00  97.00   1.00   49.50    --   42.70-125.00-180.00   54
  5  ω      7.00  77.00   1.00   49.50    --   42.70 -99.00 -30.00   70
  6  ω     43.00  80.00   1.00   77.50    --  111.00 -45.00 -60.00   37
  7  ω     76.00 113.00   1.00   77.50    --  111.00-125.00 -30.00   37
  8  ω     79.00 113.00   1.00   77.50    --  111.00-125.00 150.00   34
  9  ω     48.00 132.00   1.00   77.50    --  111.00 -45.00-150.00   84
 10  ω     47.00 129.00   1.00   77.50    --  111.00 -45.00  30.00   82
 11  ω    111.00 162.00   1.00   77.50    --  111.00  30.00-150.00   51
 12  ω     46.00  74.00   1.00   77.50    --  111.00-125.00  60.00   28
 13  ω     66.00 107.00   1.00   77.50    --  111.00 -94.00-180.00   41
 14  ω     42.00 133.00   1.00   77.50    --  111.00 -45.00 120.00   91
 15  ω     76.00 113.00   1.00   77.50    --  111.00-125.00 -90.00   37
 16  ω     88.00 131.00   1.00   77.50    --  111.00 -45.00 -60.00   43
 17  ω     31.00  62.00   1.00   77.50    --  111.00 -94.00  30.00   31
 18  ω     72.00 113.00   1.00   77.50    --  111.00-125.00-180.00   41
 19  ω     75.00 113.00   1.00   77.50    --  111.00-125.00   0.00   38
 20  ω     63.00 107.00   1.00   77.50    --  111.00 -94.00   0.00   44
 21  ω     63.00 107.00   1.00   77.50    --  111.00 -94.00  60.00   44
 22  ω     26.00 172.00   1.00   77.50    --  111.00   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0577010000
_diffrn_orient_matrix_UB_12      0.0595829000
_diffrn_orient_matrix_UB_13      -0.0174538000
_diffrn_orient_matrix_UB_21      0.0516312000
_diffrn_orient_matrix_UB_22      -0.0085847000
_diffrn_orient_matrix_UB_23      0.0361361000
_diffrn_orient_matrix_UB_31      0.0404173000
_diffrn_orient_matrix_UB_32      -0.0739290000
_diffrn_orient_matrix_UB_33      -0.0183455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12624
_reflns_number_total             18213
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1375
_refine_ls_number_reflns         18213
_refine_ls_number_restraints     1340
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+41.5780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2682
_refine_special_details          
;
Low diffraction power of the crystal because of concerted 
 disorder of four triflate ligands over two sites with ratio 78:22.
 Lower occupied parts were refined as rigid group using
a triflate fragment of CCDC 693002.
All disordered atoms were retrained using SIMU, RIGU and ISOR to
obtain physically reasonble results. All disordered oxygen and carbon 
atoms with distances below 0.5 Ang between each other were 
constrained to have equivalent thermal parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C40A \\sim H78C \\sim O9A \\sim C34A \\sim H77A \\sim F17A \\sim O15A \\sim S5A
\\sim C78A \\sim F4A \\sim O6A \\sim F5A \\sim O18A \\sim F6A \\sim O14A \\sim
F18A \\sim H78A \\sim F9A \\sim H79B \\sim F14A \\sim O17A \\sim F16A \\sim
O16A \\sim S3A \\sim O7A \\sim S6A \\sim O5A \\sim Si6A \\sim O8A \\sim F7A
\\sim O13A \\sim F8A \\sim H78B \\sim S2A \\sim H79A \\sim F13A \\sim C79A
\\sim F15A \\sim H79C \\sim O4A \\sim C74A \\sim C80A \\sim H77B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C40B \\sim O5B \\sim O4B \\sim C34B \\sim H78D \\sim S3B \\sim F17B \\sim S2B
\\sim H78F \\sim O18B \\sim F7B \\sim O16B \\sim O17B \\sim F5B \\sim F16B
\\sim F4B \\sim H79D \\sim F14B \\sim H77D \\sim F18B \\sim Si6B \\sim F6B
\\sim F9B \\sim O15B \\sim S5B \\sim O9B \\sim F13B \\sim O6B \\sim O13B \\sim
F8B \\sim S6B \\sim O7B \\sim H79F \\sim O14B \\sim C78B \\sim F15B \\sim H77C
\\sim C80B \\sim H78E \\sim O8B \\sim C79B \\sim C74B \\sim H79E: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(F17A)
\\sim Ueq, Uanis(O15A) \\sim Ueq, Uanis(S5A) \\sim Ueq, Uanis(C78A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(O18A)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(O14A) \\sim Ueq, Uanis(F18A) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(F16A)
\\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(S3A) \\sim Ueq, Uanis(O7A) \\sim Ueq,
Uanis(S6A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(Si6A) \\sim Ueq, Uanis(O8A)
\\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(F8A) \\sim Ueq,
Uanis(S2A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(F15A)
\\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40B) \\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(C34B)
\\sim Ueq, Uanis(S3B) \\sim Ueq, Uanis(F17B) \\sim Ueq, Uanis(S2B) \\sim Ueq,
Uanis(O18B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(O16B) \\sim Ueq, Uanis(O17B)
\\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F16B) \\sim Ueq, Uanis(F4B) \\sim Ueq,
Uanis(F14B) \\sim Ueq, Uanis(F18B) \\sim Ueq, Uanis(Si6B) \\sim Ueq, Uanis(F6B)
\\sim Ueq, Uanis(F9B) \\sim Ueq, Uanis(O15B) \\sim Ueq, Uanis(S5B) \\sim Ueq,
Uanis(O9B) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(O6B) \\sim Ueq, Uanis(O13B)
\\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(S6B) \\sim Ueq, Uanis(O7B) \\sim Ueq,
Uanis(O14B) \\sim Ueq, Uanis(C78B) \\sim Ueq, Uanis(F15B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(C79B) \\sim Ueq, Uanis(C74B)
\\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7A) = Uanis(O7B)
Uanis(C34A) = Uanis(C34B)
Uanis(O16A) = Uanis(O16B)
Uanis(O4A) = Uanis(O4B)
Uanis(C79A) = Uanis(C79B)
Uanis(C78A) = Uanis(C78B)
3. Rigid body (RIGU) restrains
 C40B, O5B, O4B, C34B, H78D, S3B, F17B, S2B, H78F, O18B, F7B, O16B, O17B, F5B,
 F16B, F4B, H79D, F14B, H77D, F18B, Si6B, F6B, F9B, O15B, S5B, O9B, F13B, O6B,
 O13B, F8B, S6B, O7B, H79F, O14B, C78B, F15B, H77C, C80B, H78E, O8B, C79B, C74B,
  H79E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40A, H78C, O9A, C34A, H77A, F17A, O15A, S5A, C78A, F4A, O6A, F5A, O18A, F6A,
 O14A, F18A, H78A, F9A, H79B, F14A, O17A, F16A, O16A, S3A, O7A, S6A, O5A, Si6A,
 O8A, F7A, O13A, F8A, H78B, S2A, H79A, F13A, C79A, F15A, H79C, O4A, C74A, C80A,
 H77B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C34B)=
 Sof(S3B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(C40B)=
 Sof(S5B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(O13B)=Sof(O14B)=Sof(O15B)=Sof(C74B)=
 Sof(S6B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=Sof(O16B)=Sof(O17B)=Sof(O18B)=Sof(C80B)=
 Sof(Si6B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=
 Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(1)
 Sof(S2A)=Sof(S3A)=Sof(S5A)=Sof(S6A)=Sof(Si6A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=
 Sof(F18A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O13A)=
 Sof(O14A)=Sof(O15A)=Sof(O16A)=Sof(O17A)=Sof(O18A)=Sof(C34A)=Sof(C40A)=
 Sof(C74A)=Sof(H77A)=Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80A)=FVAR(1)
5.a Free rotating group:
 S2B(F4B,F5B,F6B,O4B,O5B,O6B,C34B), S3B(F7B,F8B,F9B,O7B,O8B,O9B,C40B),
 S5B(F13B,F14B,F15B,O13B,O14B,O15B,C74B), S6B(F16B,F17B,F18B,O16B,O17B,O18B,
 C80B)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C41(H41)
5.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C77(H77C,H77D)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C34(H34), C44(H44), C45(H45), C46(H46), C47(H47),
  C51(H51), C52(H52), C53(H53), C54(H54), C58(H58), C59(H59), C60(H60), C61(H61)
5.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C78A(H78A,H78B,H78C),
 C78B(H78D,H78E,H78F), C79A(H79A,H79B,H79C), C79B(H79D,H79E,H79F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S -0.31446(10) 0.85588(11) 0.38335(5) 0.0555(4) Uani 1 1 d . . . . .
S2A S -0.04499(17) 0.99455(19) 0.40926(7) 0.0652(7) Uani 0.778(3) 1 d . U P A 1
S2B S -0.0018(5) 1.0320(5) 0.4034(2) 0.065(2) Uani 0.222(3) 1 d . U P A 2
F4B F -0.0883(10) 1.0858(14) 0.4564(5) 0.109(8) Uani 0.222(3) 1 d G U P A 2
F5B F -0.0322(13) 1.1829(7) 0.4262(6) 0.084(7) Uani 0.222(3) 1 d G U P A 2
F6B F 0.0310(12) 1.1073(11) 0.4665(4) 0.096(7) Uani 0.222(3) 1 d G U P A 2
O4B O -0.0721(8) 1.0415(10) 0.3768(4) 0.0561(15) Uani 0.222(3) 1 d G U P A 2
O5B O 0.0640(7) 1.0610(10) 0.3846(4) 0.087(7) Uani 0.222(3) 1 d G U P A 2
O6B O -0.0008(10) 0.9542(6) 0.4220(4) 0.078(6) Uani 0.222(3) 1 d G U P A 2
C34B C -0.0248(9) 1.1077(8) 0.4405(4) 0.090(3) Uani 0.222(3) 1 d G U P A 2
S3A S 0.33715(13) 0.78190(15) 0.43379(6) 0.0423(5) Uani 0.778(3) 1 d . U P A 1
S3B S 0.3467(5) 0.8075(6) 0.4194(3) 0.072(3) Uani 0.222(3) 1 d . U P A 2
F7B F 0.4175(11) 0.8400(12) 0.4849(4) 0.098(7) Uani 0.222(3) 1 d G U P A 2
F8B F 0.4851(6) 0.7839(14) 0.4417(6) 0.112(7) Uani 0.222(3) 1 d G U P A 2
F9B F 0.4042(11) 0.7107(10) 0.4717(5) 0.123(8) Uani 0.222(3) 1 d G U P A 2
O7B O 0.2746(6) 0.8044(12) 0.4428(5) 0.0553(15) Uani 0.222(3) 1 d G U P A 2
O8B O 0.3596(10) 0.8902(7) 0.4065(5) 0.101(7) Uani 0.222(3) 1 d G U P A 2
O9B O 0.3497(10) 0.7405(9) 0.3934(4) 0.079(8) Uani 0.222(3) 1 d G U P A 2
C40B C 0.4179(7) 0.7842(9) 0.4573(4) 0.093(5) Uani 0.222(3) 1 d G U P A 2
S4 S 0.85094(10) 0.41353(12) 0.42356(5) 0.0542(4) Uani 1 1 d . . . . .
S5A S 0.45390(13) 0.24312(13) 0.40618(6) 0.0489(5) Uani 0.778(3) 1 d . U P A 1
S5B S 0.4709(3) 0.1664(4) 0.41474(18) 0.0532(19) Uani 0.222(3) 1 d . U P A 2
F13B F 0.4350(9) 0.1770(11) 0.48524(19) 0.096(6) Uani 0.222(3) 1 d G U P A 2
F14B F 0.3402(5) 0.1569(10) 0.4462(4) 0.086(6) Uani 0.222(3) 1 d G U P A 2
F15B F 0.3913(8) 0.2775(8) 0.4508(4) 0.089(6) Uani 0.222(3) 1 d G U P A 2
O13B O 0.4256(6) 0.1941(8) 0.3788(2) 0.036(4) Uani 0.222(3) 1 d G U P A 2
O14B O 0.5377(4) 0.2159(7) 0.4196(4) 0.056(5) Uani 0.222(3) 1 d G U P A 2
O15B O 0.4756(7) 0.0791(4) 0.4170(4) 0.068(6) Uani 0.222(3) 1 d G U P A 2
C74B C 0.4046(5) 0.1971(7) 0.4516(2) 0.072(4) Uani 0.222(3) 1 d G U P A 2
S6A S 0.18280(14) 0.37263(15) 0.37622(7) 0.0545(6) Uani 0.778(3) 1 d . U P A 1
S6B S 0.2196(3) 0.3406(4) 0.39092(18) 0.0436(17) Uani 0.222(3) 1 d . U P A 2
F16B F 0.1235(5) 0.3949(8) 0.4409(3) 0.050(4) Uani 0.222(3) 1 d G U P A 2
F17B F 0.0840(4) 0.2949(8) 0.4050(4) 0.061(4) Uani 0.222(3) 1 d G U P A 2
F18B F 0.0919(6) 0.4179(9) 0.3820(4) 0.073(8) Uani 0.222(3) 1 d G U P A 2
O16B O 0.2549(6) 0.4274(5) 0.3937(4) 0.0493(11) Uani 0.222(3) 1 d G U P A 2
O17B O 0.2543(5) 0.2875(7) 0.4191(3) 0.058(5) Uani 0.222(3) 1 d G U P A 2
O18B O 0.2116(5) 0.3142(8) 0.3524(2) 0.048(5) Uani 0.222(3) 1 d G U P A 2
C80B C 0.1233(3) 0.3643(6) 0.4059(2) 0.045(4) Uani 0.222(3) 1 d G U P A 2
Si1 Si -0.22110(11) 0.71764(13) 0.42088(5) 0.0547(5) Uani 1 1 d . . . . .
Si2 Si -0.10802(7) 1.08768(8) 0.33927(4) 0.0250(3) Uani 1 1 d . . . . .
Si3 Si 0.19090(10) 0.88172(11) 0.43662(5) 0.0449(4) Uani 1 1 d . . . . .
Si4 Si 0.69695(9) 0.34152(10) 0.43250(4) 0.0384(4) Uani 1 1 d . . . . .
Si5 Si 0.39102(8) 0.14072(8) 0.33910(4) 0.0262(3) Uani 1 1 d . . . . .
Si6A Si 0.2726(2) 0.5086(3) 0.41686(11) 0.0404(9) Uani 0.778(3) 1 d . U P A 1
Si6B Si 0.2908(9) 0.4963(12) 0.4259(5) 0.045(3) Uani 0.222(3) 1 d . U P A 2
F1 F -0.2543(4) 0.9856(4) 0.4161(2) 0.110(2) Uani 1 1 d . . . . .
F2 F -0.3227(4) 0.9122(4) 0.45190(17) 0.109(2) Uani 1 1 d . . . . .
F3 F -0.3752(4) 0.9890(4) 0.40881(19) 0.113(2) Uani 1 1 d . . . . .
F4A F -0.0304(7) 1.1478(6) 0.4303(3) 0.118(3) Uani 0.778(3) 1 d . U P A 1
F5A F 0.0002(6) 1.0608(7) 0.4744(2) 0.136(3) Uani 0.778(3) 1 d . U P A 1
F6A F -0.1167(6) 1.0769(8) 0.4581(3) 0.133(4) Uani 0.778(3) 1 d . U P A 1
F7A F 0.3905(4) 0.9309(4) 0.4235(2) 0.096(2) Uani 0.778(3) 1 d . U P A 1
F8A F 0.4737(4) 0.8427(5) 0.4344(2) 0.100(2) Uani 0.778(3) 1 d . U P A 1
F9A F 0.4077(4) 0.8849(4) 0.4805(2) 0.083(2) Uani 0.778(3) 1 d . U P A 1
F10 F 0.8863(3) 0.5163(4) 0.47807(15) 0.0959(17) Uani 1 1 d . . . . .
F11 F 0.9774(3) 0.4392(5) 0.45979(17) 0.117(2) Uani 1 1 d . . . . .
F12 F 0.8922(3) 0.3869(4) 0.49430(15) 0.1032(19) Uani 1 1 d . . . . .
F13A F 0.4893(6) 0.2292(7) 0.4765(2) 0.142(3) Uani 0.778(3) 1 d . U P A 1
F14A F 0.4601(7) 0.1132(6) 0.4474(3) 0.151(4) Uani 0.778(3) 1 d . U P A 1
F15A F 0.3740(6) 0.1911(8) 0.4618(2) 0.145(4) Uani 0.778(3) 1 d . U P A 1
F16A F 0.2405(5) 0.2392(5) 0.4053(3) 0.119(3) Uani 0.778(3) 1 d . U P A 1
F17A F 0.1686(5) 0.3085(5) 0.4415(2) 0.113(3) Uani 0.778(3) 1 d . U P A 1
F18A F 0.1213(5) 0.2368(4) 0.3967(2) 0.109(3) Uani 0.778(3) 1 d . U P A 1
O1 O -0.2430(3) 0.8102(3) 0.39677(13) 0.0560(12) Uani 1 1 d . . . . .
O2 O -0.3812(3) 0.8091(3) 0.38851(19) 0.0763(16) Uani 1 1 d . . . . .
O3 O -0.3012(3) 0.8922(3) 0.34756(14) 0.0660(14) Uani 1 1 d . . . . .
O4A O -0.0992(4) 1.0279(4) 0.38158(17) 0.0561(15) Uani 0.778(3) 1 d . U P A 1
O5A O 0.0310(5) 0.9933(7) 0.3953(3) 0.103(3) Uani 0.778(3) 1 d . U P A 1
O6A O -0.0709(6) 0.9228(6) 0.4276(3) 0.108(3) Uani 0.778(3) 1 d . U P A 1
O7A O 0.2688(4) 0.8264(4) 0.44943(18) 0.0553(15) Uani 0.778(3) 1 d . U P A 1
O8A O 0.3326(4) 0.7746(4) 0.39270(16) 0.0502(16) Uani 0.778(3) 1 d . U P A 1
O9A O 0.3582(4) 0.7150(4) 0.45665(17) 0.0589(16) Uani 0.778(3) 1 d . U P A 1
O10 O 0.7717(2) 0.4129(3) 0.43946(13) 0.0509(11) Uani 1 1 d . . . . .
O11 O 0.8608(3) 0.4792(4) 0.39752(15) 0.0741(15) Uani 1 1 d . . . . .
O12 O 0.8744(3) 0.3315(3) 0.41350(16) 0.0695(15) Uani 1 1 d . . . . .
O13A O 0.3967(4) 0.1965(4) 0.38180(18) 0.0509(16) Uani 0.778(3) 1 d . U P A 1
O14A O 0.4296(6) 0.3233(5) 0.4130(3) 0.120(3) Uani 0.778(3) 1 d . U P A 1
O15A O 0.5274(5) 0.2290(6) 0.3954(3) 0.098(3) Uani 0.778(3) 1 d . U P A 1
O16A O 0.2506(4) 0.4181(4) 0.39084(19) 0.0493(11) Uani 0.778(3) 1 d . U P A 1
O17A O 0.1128(6) 0.4191(5) 0.3824(3) 0.077(3) Uani 0.778(3) 1 d . U P A 1
O18A O 0.1982(4) 0.3412(4) 0.3392(2) 0.0597(19) Uani 0.778(3) 1 d . U P A 1
C1 C 0.0042(2) 0.7734(3) 0.30505(13) 0.0194(9) Uani 1 1 d . . . . .
H1 H -0.008243 0.806137 0.328305 0.023 Uiso 1 1 calc R . . . .
C2 C -0.0063(2) 0.6787(3) 0.31228(14) 0.0227(10) Uani 1 1 d . . . . .
C3 C -0.0621(2) 0.6522(3) 0.28049(14) 0.0210(9) Uani 1 1 d . . . . .
C4 C -0.0867(3) 0.5721(3) 0.27184(16) 0.0283(11) Uani 1 1 d . . . . .
H4 H -0.070529 0.526645 0.287319 0.034 Uiso 1 1 calc R . . . .
C5 C -0.1351(3) 0.5597(3) 0.24024(17) 0.0315(12) Uani 1 1 d . . . . .
H5 H -0.152151 0.505438 0.234073 0.038 Uiso 1 1 calc R . . . .
C6 C -0.1588(3) 0.6258(3) 0.21761(15) 0.0297(11) Uani 1 1 d . . . . .
H6 H -0.191665 0.616526 0.195974 0.036 Uiso 1 1 calc R . . . .
C7 C -0.1348(3) 0.7056(3) 0.22644(15) 0.0259(10) Uani 1 1 d . . . . .
H7 H -0.151942 0.751137 0.211324 0.031 Uiso 1 1 calc R . . . .
C8 C -0.0854(2) 0.7179(3) 0.25762(13) 0.0205(9) Uani 1 1 d . . . . .
C9 C -0.0483(2) 0.7990(3) 0.26994(13) 0.0191(9) Uani 1 1 d . . . . .
C10 C 0.0078(2) 0.8275(3) 0.24018(14) 0.0208(9) Uani 1 1 d . . . . .
C11 C -0.0094(3) 0.8541(3) 0.20326(14) 0.0234(10) Uani 1 1 d . . . . .
H11 H -0.060761 0.859666 0.194592 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0492(3) 0.8726(3) 0.17903(15) 0.0273(10) Uani 1 1 d . . . . .
H12 H 0.038066 0.891643 0.153755 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1244(3) 0.8632(3) 0.19184(14) 0.0271(10) Uani 1 1 d . . . . .
H13 H 0.164303 0.875387 0.175102 0.033 Uiso 1 1 calc R . . . .
C14 C 0.1413(3) 0.8364(3) 0.22857(14) 0.0245(10) Uani 1 1 d . . . . .
H14 H 0.192657 0.830399 0.237154 0.029 Uiso 1 1 calc R . . . .
C15 C 0.0825(2) 0.8181(3) 0.25310(13) 0.0197(9) Uani 1 1 d . . . . .
C16 C 0.0888(2) 0.7880(3) 0.29389(13) 0.0194(9) Uani 1 1 d . . . . .
C17 C 0.1243(2) 0.7019(3) 0.29690(13) 0.0203(9) Uani 1 1 d . . . . .
C18 C 0.1993(3) 0.6803(3) 0.29057(14) 0.0256(10) Uani 1 1 d . . . . .
H18 H 0.235637 0.721342 0.284552 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2199(3) 0.5977(3) 0.29322(16) 0.0306(11) Uani 1 1 d . . . . .
H19 H 0.270684 0.582038 0.288601 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1676(3) 0.5376(3) 0.30249(17) 0.0350(12) Uani 1 1 d . . . . .
H20 H 0.182680 0.481236 0.304107 0.042 Uiso 1 1 calc R . . . .
C22 C 0.0718(3) 0.6424(3) 0.30640(14) 0.0239(10) Uani 1 1 d . . . . .
C23 C -0.0332(3) 0.6592(3) 0.35283(16) 0.0308(11) Uani 1 1 d . . . . .
H23A H -0.033851 0.598407 0.356135 0.037 Uiso 1 1 calc R . . . .
H23B H 0.004450 0.681912 0.371631 0.037 Uiso 1 1 calc R . . . .
C24 C -0.1115(3) 0.6930(4) 0.36235(16) 0.0348(12) Uani 1 1 d . . . . .
H24A H -0.117387 0.749314 0.351470 0.042 Uiso 1 1 calc R . . . .
H24B H -0.151100 0.657369 0.350217 0.042 Uiso 1 1 calc R . . . .
C25 C -0.1234(3) 0.6966(4) 0.40521(17) 0.0446(14) Uani 1 1 d . . . . .
H25A H -0.089543 0.739980 0.416197 0.053 Uiso 1 1 calc R . . . .
H25B H -0.106703 0.643116 0.416447 0.053 Uiso 1 1 calc R . . . .
C26 C -0.2911(4) 0.6379(5) 0.4065(3) 0.073(2) Uani 1 1 d . . . . .
H26A H -0.341673 0.655209 0.414181 0.110 Uiso 1 1 calc GR . . . .
H26B H -0.277727 0.585407 0.419019 0.110 Uiso 1 1 calc GR . . . .
H26C H -0.291155 0.630710 0.378652 0.110 Uiso 1 1 calc GR . . . .
C27 C -0.2225(6) 0.7434(7) 0.4722(2) 0.095(3) Uani 1 1 d . . . . .
H27A H -0.191535 0.792886 0.477171 0.142 Uiso 1 1 calc GR . . . .
H27B H -0.201837 0.697017 0.487246 0.142 Uiso 1 1 calc GR . . . .
H27C H -0.274789 0.754178 0.479456 0.142 Uiso 1 1 calc GR . . . .
C28 C -0.3171(6) 0.9411(6) 0.4172(3) 0.081(3) Uani 1 1 d . . . . .
C29 C -0.1086(2) 0.8647(3) 0.27901(14) 0.0226(10) Uani 1 1 d . . . . .
H29A H -0.138503 0.876897 0.255242 0.027 Uiso 1 1 calc R . . . .
H29B H -0.143716 0.840899 0.297638 0.027 Uiso 1 1 calc R . . . .
C30 C -0.0772(3) 0.9458(3) 0.29519(15) 0.0269(11) Uani 1 1 d . . . . .
H30A H -0.044936 0.972148 0.275955 0.032 Uiso 1 1 calc R . . . .
H30B H -0.044841 0.933911 0.318204 0.032 Uiso 1 1 calc R . . . .
C31 C -0.1402(3) 1.0063(3) 0.30595(17) 0.0351(13) Uani 1 1 d . . . . .
H31A H -0.181662 0.974796 0.317693 0.042 Uiso 1 1 calc R . . . .
H31B H -0.161259 1.032524 0.282308 0.042 Uiso 1 1 calc R . . . .
C32 C -0.1810(3) 1.1609(3) 0.35402(18) 0.0385(13) Uani 1 1 d . . . . .
H32A H -0.198070 1.194098 0.331919 0.058 Uiso 1 1 calc GR . . . .
H32B H -0.159714 1.197460 0.374000 0.058 Uiso 1 1 calc GR . . . .
H32C H -0.224045 1.130338 0.364009 0.058 Uiso 1 1 calc GR . . . .
C33 C -0.0214(4) 1.1374(4) 0.3259(3) 0.074(3) Uani 1 1 d . . . . .
H33A H 0.018616 1.095765 0.323607 0.111 Uiso 1 1 calc GR . . . .
H33B H -0.006073 1.177882 0.345582 0.111 Uiso 1 1 calc GR . . . .
H33C H -0.029464 1.165691 0.301325 0.111 Uiso 1 1 calc GR . . . .
C34 C 0.0930(3) 0.5595(3) 0.30943(16) 0.0311(12) Uani 1 1 d . . . . .
H34 H 0.057066 0.518640 0.316142 0.037 Uiso 1 1 calc R . . . .
C34A C -0.0447(9) 1.0738(9) 0.4456(4) 0.090(3) Uani 0.778(3) 1 d . U P A 1
C35 C 0.1315(3) 0.8517(3) 0.31932(13) 0.0223(9) Uani 1 1 d . . . . .
H35A H 0.182147 0.861021 0.308635 0.027 Uiso 1 1 calc R . . . .
H35B H 0.103640 0.904827 0.317735 0.027 Uiso 1 1 calc R . . . .
C36 C 0.1423(3) 0.8286(3) 0.36123(15) 0.0287(11) Uani 1 1 d . . . . .
H36A H 0.172399 0.776994 0.363384 0.034 Uiso 1 1 calc R . . . .
H36B H 0.092133 0.817970 0.372235 0.034 Uiso 1 1 calc R . . . .
C37 C 0.1827(3) 0.8974(3) 0.38398(15) 0.0336(12) Uani 1 1 d . . . . .
H37A H 0.155356 0.949964 0.378971 0.040 Uiso 1 1 calc R . . . .
H37B H 0.234450 0.903749 0.374135 0.040 Uiso 1 1 calc R . . . .
C38 C 0.2083(5) 0.9794(6) 0.4625(2) 0.080(3) Uani 1 1 d . . . . .
H38A H 0.252706 1.007079 0.452177 0.120 Uiso 1 1 calc GR . . . .
H38B H 0.217681 0.967757 0.489762 0.120 Uiso 1 1 calc GR . . . .
H38C H 0.163859 1.015425 0.459350 0.120 Uiso 1 1 calc GR . . . .
C39 C 0.1150(4) 0.8171(5) 0.45591(19) 0.0577(18) Uani 1 1 d . . . . .
H39A H 0.066042 0.844695 0.451636 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.124478 0.808858 0.483435 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.114262 0.763321 0.442936 0.086 Uiso 1 1 calc GR . . . .
C40A C 0.4074(6) 0.8638(7) 0.4433(3) 0.065(2) Uani 0.778(3) 1 d . U P A 1
C41 C 0.5034(2) 0.4555(3) 0.30332(13) 0.0170(9) Uani 1 1 d . . . . .
H41 H 0.491681 0.422319 0.326547 0.020 Uiso 1 1 calc R . . . .
C42 C 0.5875(2) 0.4416(3) 0.29190(13) 0.0175(9) Uani 1 1 d . . . . .
C43 C 0.5800(2) 0.4118(3) 0.25072(13) 0.0181(9) Uani 1 1 d . . . . .
C44 C 0.6389(2) 0.3938(3) 0.22601(14) 0.0225(10) Uani 1 1 d . . . . .
H44 H 0.690296 0.400998 0.234262 0.027 Uiso 1 1 calc R . . . .
C45 C 0.6213(3) 0.3655(3) 0.18961(14) 0.0261(10) Uani 1 1 d . . . . .
H45 H 0.660874 0.352571 0.172787 0.031 Uiso 1 1 calc R . . . .
C46 C 0.5456(3) 0.3557(3) 0.17719(14) 0.0234(10) Uani 1 1 d . . . . .
H46 H 0.534089 0.336273 0.152010 0.028 Uiso 1 1 calc R . . . .
C47 C 0.4876(3) 0.3741(3) 0.20142(13) 0.0228(10) Uani 1 1 d . . . . .
H47 H 0.436158 0.367785 0.193004 0.027 Uiso 1 1 calc R . . . .
C48 C 0.5052(2) 0.4021(2) 0.23836(12) 0.0171(9) Uani 1 1 d . . . . .
C49 C 0.4505(2) 0.4295(2) 0.26858(13) 0.0171(9) Uani 1 1 d . . . . .
C50 C 0.4130(2) 0.5102(3) 0.25646(14) 0.0205(9) Uani 1 1 d . . . . .
C51 C 0.3627(3) 0.5228(3) 0.22530(14) 0.0248(10) Uani 1 1 d . . . . .
H51 H 0.345018 0.477218 0.210320 0.030 Uiso 1 1 calc R . . . .
C52 C 0.3389(3) 0.6027(3) 0.21651(16) 0.0298(11) Uani 1 1 d . . . . .
H52 H 0.305455 0.612101 0.195124 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3641(3) 0.6696(3) 0.23911(16) 0.0306(12) Uani 1 1 d . . . . .
H53 H 0.348186 0.724233 0.232791 0.037 Uiso 1 1 calc R . . . .
C54 C 0.4123(3) 0.6563(3) 0.27065(15) 0.0261(10) Uani 1 1 d . . . . .
H54 H 0.428427 0.701426 0.286329 0.031 Uiso 1 1 calc R . . . .
C55 C 0.4368(2) 0.5767(3) 0.27911(14) 0.0217(10) Uani 1 1 d . . . . .
C56 C 0.4921(2) 0.5498(3) 0.31107(14) 0.0209(9) Uani 1 1 d . . . . .
C57 C 0.5703(2) 0.5867(3) 0.30571(14) 0.0218(9) Uani 1 1 d . . . . .
C58 C 0.5918(3) 0.6690(3) 0.31007(15) 0.0276(11) Uani 1 1 d . . . . .
H58 H 0.555917 0.709523 0.317317 0.033 Uiso 1 1 calc R . . . .
C59 C 0.6666(3) 0.6913(3) 0.30364(15) 0.0284(11) Uani 1 1 d . . . . .
H59 H 0.681621 0.747491 0.306187 0.034 Uiso 1 1 calc R . . . .
C60 C 0.7195(3) 0.6320(3) 0.29355(14) 0.0270(10) Uani 1 1 d . . . . .
H60 H 0.770494 0.647794 0.289411 0.032 Uiso 1 1 calc R . . . .
C61 C 0.6977(3) 0.5491(3) 0.28948(14) 0.0251(10) Uani 1 1 d . . . . .
H61 H 0.733677 0.508217 0.282862 0.030 Uiso 1 1 calc R . . . .
C62 C 0.6226(2) 0.5273(3) 0.29525(13) 0.0192(9) Uani 1 1 d . . . . .
C63 C 0.6308(2) 0.3773(3) 0.31651(13) 0.0201(9) Uani 1 1 d . . . . .
H63A H 0.602765 0.324302 0.314806 0.024 Uiso 1 1 calc R . . . .
H63B H 0.680951 0.368202 0.305250 0.024 Uiso 1 1 calc R . . . .
C64 C 0.6434(3) 0.3987(3) 0.35860(14) 0.0258(10) Uani 1 1 d . . . . .
H64A H 0.593920 0.409816 0.370179 0.031 Uiso 1 1 calc R . . . .
H64B H 0.674516 0.449579 0.360929 0.031 Uiso 1 1 calc R . . . .
C65 C 0.6835(3) 0.3280(3) 0.38029(14) 0.0297(11) Uani 1 1 d . . . . .
H65A H 0.734010 0.319898 0.369236 0.036 Uiso 1 1 calc R . . . .
H65B H 0.654107 0.276613 0.375633 0.036 Uiso 1 1 calc R . . . .
C66 C 0.6193(4) 0.3960(5) 0.45497(18) 0.0514(16) Uani 1 1 d . . . . .
H66A H 0.625973 0.392792 0.482875 0.077 Uiso 1 1 calc GR . . . .
H66B H 0.570906 0.370284 0.447120 0.077 Uiso 1 1 calc GR . . . .
H66C H 0.619200 0.454117 0.446972 0.077 Uiso 1 1 calc GR . . . .
C67 C 0.7263(4) 0.2448(5) 0.45642(19) 0.0610(19) Uani 1 1 d . . . . .
H67A H 0.771283 0.222574 0.444218 0.091 Uiso 1 1 calc GR . . . .
H67B H 0.684967 0.204342 0.454269 0.091 Uiso 1 1 calc GR . . . .
H67C H 0.738322 0.255801 0.483507 0.091 Uiso 1 1 calc GR . . . .
C68 C 0.9048(5) 0.4399(7) 0.4670(3) 0.078(3) Uani 1 1 d . . . . .
C69 C 0.3904(3) 0.3632(3) 0.27773(14) 0.0232(10) Uani 1 1 d . . . . .
H69A H 0.354996 0.386872 0.296271 0.028 Uiso 1 1 calc R . . . .
H69B H 0.360677 0.350504 0.253954 0.028 Uiso 1 1 calc R . . . .
C70 C 0.4227(3) 0.2824(3) 0.29416(15) 0.0267(10) Uani 1 1 d . . . . .
H70A H 0.454582 0.294954 0.317243 0.032 Uiso 1 1 calc R . . . .
H70B H 0.455476 0.256502 0.275060 0.032 Uiso 1 1 calc R . . . .
C71 C 0.3602(3) 0.2208(3) 0.30485(16) 0.0306(11) Uani 1 1 d . . . . .
H71A H 0.340585 0.193485 0.281191 0.037 Uiso 1 1 calc R . . . .
H71B H 0.317740 0.252026 0.315823 0.037 Uiso 1 1 calc R . . . .
C72 C 0.4804(4) 0.0906(4) 0.3279(2) 0.060(2) Uani 1 1 d . . . . .
H72A H 0.474587 0.061330 0.303412 0.089 Uiso 1 1 calc GR . . . .
H72B H 0.494357 0.050991 0.348162 0.089 Uiso 1 1 calc GR . . . .
H72C H 0.520307 0.132495 0.326091 0.089 Uiso 1 1 calc GR . . . .
C73 C 0.3165(3) 0.0664(3) 0.35236(18) 0.0404(14) Uani 1 1 d . . . . .
H73A H 0.272259 0.096745 0.361210 0.061 Uiso 1 1 calc GR . . . .
H73B H 0.336123 0.030269 0.372906 0.061 Uiso 1 1 calc GR . . . .
H73C H 0.301718 0.032840 0.330003 0.061 Uiso 1 1 calc GR . . . .
C74A C 0.4420(9) 0.1891(11) 0.4509(4) 0.098(3) Uani 0.778(3) 1 d . U P A 1
C75 C 0.4650(3) 0.5682(3) 0.35164(14) 0.0272(11) Uani 1 1 d . . . . .
H75A H 0.502273 0.544496 0.370387 0.033 Uiso 1 1 calc R . . . .
H75B H 0.464764 0.628890 0.355415 0.033 Uiso 1 1 calc R . . . .
C76 C 0.3861(3) 0.5344(3) 0.36045(16) 0.0327(12) Uani 1 1 d . . . . .
H76A H 0.346932 0.570502 0.348244 0.039 Uiso 1 1 calc R . . . .
H76B H 0.380291 0.478372 0.349300 0.039 Uiso 1 1 calc R . . . .
C77 C 0.3734(3) 0.5301(4) 0.40332(17) 0.0421(14) Uani 1 1 d . . . . .
H77A H 0.389501 0.583339 0.415012 0.050 Uiso 0.778(3) 1 calc R U P A 1
H77B H 0.406476 0.486285 0.414478 0.050 Uiso 0.778(3) 1 calc R U P A 1
H77C H 0.383114 0.586759 0.413089 0.050 Uiso 0.222(3) 1 calc R U P A 2
H77D H 0.415056 0.495268 0.414031 0.050 Uiso 0.222(3) 1 calc R U P A 2
C78A C 0.2036(6) 0.5888(7) 0.4035(3) 0.063(2) Uani 0.778(3) 1 d . U P A 1
H78A H 0.210774 0.605561 0.376899 0.095 Uiso 0.778(3) 1 calc GR U P A 1
H78B H 0.210819 0.636743 0.420365 0.095 Uiso 0.778(3) 1 calc GR U P A 1
H78C H 0.152114 0.566991 0.406033 0.095 Uiso 0.778(3) 1 calc GR U P A 1
C78B C 0.216(2) 0.580(3) 0.4218(12) 0.063(2) Uani 0.222(3) 1 d . U P A 2
H78D H 0.211248 0.598455 0.395198 0.095 Uiso 0.222(3) 1 calc GR U P A 2
H78E H 0.231285 0.626665 0.438231 0.095 Uiso 0.222(3) 1 calc GR U P A 2
H78F H 0.167586 0.557858 0.430003 0.095 Uiso 0.222(3) 1 calc GR U P A 2
C79A C 0.2686(7) 0.4763(8) 0.4673(3) 0.070(2) Uani 0.778(3) 1 d . U P A 1
H79A H 0.218446 0.453160 0.472140 0.105 Uiso 0.778(3) 1 calc GR U P A 1
H79B H 0.277744 0.524339 0.483980 0.105 Uiso 0.778(3) 1 calc GR U P A 1
H79C H 0.307547 0.434275 0.472761 0.105 Uiso 0.778(3) 1 calc GR U P A 1
C79B C 0.297(3) 0.445(3) 0.4725(13) 0.070(2) Uani 0.222(3) 1 d . U P A 2
H79D H 0.245670 0.440102 0.482567 0.105 Uiso 0.222(3) 1 calc GR U P A 2
H79E H 0.328509 0.478247 0.490172 0.105 Uiso 0.222(3) 1 calc GR U P A 2
H79F H 0.318936 0.390180 0.469640 0.105 Uiso 0.222(3) 1 calc GR U P A 2
C80A C 0.1770(7) 0.2854(7) 0.4067(4) 0.076(2) Uani 0.778(3) 1 d . U P A 1


_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
S1 O1 1.522(5) . ?
S1 O2 1.415(5) . ?
S1 O3 1.408(5) . ?
S1 C28 1.818(10) . ?
S2A O4A 1.443(6) . ?
S2A O5A 1.441(9) . ?
S2A O6A 1.408(9) . ?
S2A C34A 1.804(15) . ?
S2B O4B 1.5355 . ?
S2B O5B 1.4297 . ?
S2B O6B 1.4151 . ?
S2B C34B 1.8342 . ?
F4B C34B 1.3142 . ?
F5B C34B 1.3190 . ?
F6B C34B 1.3196 . ?
O4B Si2 1.620(11) . ?
S3A O7A 1.520(6) . ?
S3A O8A 1.440(6) . ?
S3A O9A 1.388(6) . ?
S3A C40A 1.836(10) . ?
S3B O7B 1.5341 . ?
S3B O8B 1.4310 . ?
S3B O9B 1.4157 . ?
S3B C40B 1.8329 . ?
F7B C40B 1.3203 . ?
F8B C40B 1.3189 . ?
F9B C40B 1.3154 . ?
O7B Si3 1.941(14) . ?
S4 O10 1.519(4) . ?
S4 O11 1.412(6) . ?
S4 O12 1.435(5) . ?
S4 C68 1.817(9) . ?
S5A O13A 1.502(7) . ?
S5A O14A 1.387(9) . ?
S5A O15A 1.381(9) . ?
S5A C74A 1.807(15) . ?
S5B O13B 1.5349 . ?
S5B O14B 1.4305 . ?
S5B O15B 1.4154 . ?
S5B C74B 1.8347 . ?
F13B C74B 1.3184 . ?
F14B C74B 1.3158 . ?
F15B C74B 1.3194 . ?
O13B Si5 1.727(10) . ?
S6A O16A 1.481(6) . ?
S6A O17A 1.467(10) . ?
S6A O18A 1.424(7) . ?
S6A C80A 1.771(12) . ?
S6B O16B 1.5366 . ?
S6B O17B 1.4296 . ?
S6B O18B 1.4150 . ?
S6B C80B 1.8333 . ?
F16B C80B 1.3201 . ?
F17B C80B 1.3178 . ?
F18B C80B 1.3161 . ?
O16B Si6B 1.69(2) . ?
Si1 O1 1.754(5) . ?
Si1 C25 1.856(6) . ?
Si1 C26 1.844(9) . ?
Si1 C27 1.842(9) . ?
Si2 O4A 1.769(6) . ?
Si2 C31 1.835(5) . ?
Si2 C32 1.834(5) . ?
Si2 C33 1.801(7) . ?
Si3 O7A 1.688(7) . ?
Si3 C37 1.858(5) . ?
Si3 C38 1.841(8) . ?
Si3 C39 1.842(7) . ?
Si4 O10 1.764(5) . ?
Si4 C65 1.845(5) . ?
Si4 C66 1.827(6) . ?
Si4 C67 1.840(7) . ?
Si5 O13A 1.744(6) . ?
Si5 C71 1.833(5) . ?
Si5 C72 1.826(6) . ?
Si5 C73 1.850(5) . ?
Si6A O16A 1.758(7) . ?
Si6A C77 1.886(7) . ?
Si6A C78A 1.829(12) . ?
Si6A C79A 1.843(12) . ?
Si6B C77 1.765(19) . ?
Si6B C78B 1.89(4) . ?
Si6B C79B 1.82(5) . ?
F1 C28 1.323(11) . ?
F2 C28 1.305(11) . ?
F3 C28 1.309(10) . ?
F4A C34A 1.337(16) . ?
F5A C34A 1.276(15) . ?
F6A C34A 1.355(16) . ?
F7A C40A 1.316(11) . ?
F8A C40A 1.268(12) . ?
F9A C40A 1.342(12) . ?
F10 C68 1.338(11) . ?
F11 C68 1.313(9) . ?
F12 C68 1.306(11) . ?
F13A C74A 1.367(16) . ?
F14A C74A 1.276(18) . ?
F15A C74A 1.270(17) . ?
F16A C80A 1.349(14) . ?
F17A C80A 1.285(13) . ?
F18A C80A 1.297(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.562(6) . ?
C1 C9 1.569(6) . ?
C1 C16 1.572(6) . ?
C2 C3 1.522(6) . ?
C2 C22 1.518(6) . ?
C2 C23 1.541(7) . ?
C3 C4 1.396(6) . ?
C3 C8 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(7) . ?
C8 C9 1.521(6) . ?
C9 C10 1.528(6) . ?
C9 C29 1.543(6) . ?
C10 C11 1.385(7) . ?
C10 C15 1.388(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15 C16 1.507(7) . ?
C16 C17 1.526(6) . ?
C16 C35 1.541(6) . ?
C17 C18 1.394(6) . ?
C17 C22 1.382(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C34 1.391(7) . ?
C22 C34 1.394(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.537(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.564(5) . ?
C41 C49 1.565(6) . ?
C41 C56 1.561(6) . ?
C42 C43 1.519(6) . ?
C42 C62 1.521(6) . ?
C42 C63 1.536(6) . ?
C43 C44 1.402(6) . ?
C43 C48 1.385(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(6) . ?
C48 C49 1.518(6) . ?
C49 C50 1.518(6) . ?
C49 C69 1.547(6) . ?
C50 C51 1.397(7) . ?
C50 C55 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(6) . ?
C55 C56 1.523(6) . ?
C56 C57 1.521(6) . ?
C56 C75 1.539(7) . ?
C57 C58 1.390(6) . ?
C57 C62 1.387(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.400(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.521(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.532(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.529(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.540(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.536(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.523(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 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
O1 S1 C28 101.8(4) . . ?
O2 S1 O1 112.7(3) . . ?
O2 S1 C28 106.5(4) . . ?
O3 S1 O1 108.5(3) . . ?
O3 S1 O2 119.9(4) . . ?
O3 S1 C28 105.7(4) . . ?
O4A S2A C34A 101.2(5) . . ?
O5A S2A O4A 112.4(5) . . ?
O5A S2A C34A 105.5(7) . . ?
O6A S2A O4A 113.3(5) . . ?
O6A S2A O5A 117.5(6) . . ?
O6A S2A C34A 104.9(7) . . ?
O4B S2B C34B 99.7 . . ?
O5B S2B O4B 109.9 . . ?
O5B S2B C34B 107.9 . . ?
O6B S2B O4B 111.4 . . ?
O6B S2B O5B 120.2 . . ?
O6B S2B C34B 105.6 . . ?
S2B O4B Si2 145.6(11) . . ?
F4B C34B S2B 109.2 . . ?
F4B C34B F5B 109.4 . . ?
F4B C34B F6B 109.5 . . ?
F5B C34B S2B 111.6 . . ?
F5B C34B F6B 109.1 . . ?
F6B C34B S2B 107.9 . . ?
O7A S3A C40A 97.6(5) . . ?
O8A S3A O7A 112.1(4) . . ?
O8A S3A C40A 104.8(5) . . ?
O9A S3A O7A 111.2(4) . . ?
O9A S3A O8A 121.1(4) . . ?
O9A S3A C40A 106.9(4) . . ?
O7B S3B C40B 99.8 . . ?
O8B S3B O7B 109.9 . . ?
O8B S3B C40B 107.9 . . ?
O9B S3B O7B 111.4 . . ?
O9B S3B O8B 120.1 . . ?
O9B S3B C40B 105.6 . . ?
S3B O7B Si3 124.1(9) . . ?
F7B C40B S3B 111.6 . . ?
F8B C40B S3B 108.0 . . ?
F8B C40B F7B 109.2 . . ?
F9B C40B S3B 109.3 . . ?
F9B C40B F7B 109.4 . . ?
F9B C40B F8B 109.4 . . ?
O10 S4 C68 99.1(3) . . ?
O11 S4 O10 111.9(3) . . ?
O11 S4 O12 119.6(4) . . ?
O11 S4 C68 106.9(4) . . ?
O12 S4 O10 111.0(3) . . ?
O12 S4 C68 105.9(4) . . ?
O13A S5A C74A 98.9(6) . . ?
O14A S5A O13A 111.1(5) . . ?
O14A S5A C74A 105.0(8) . . ?
O15A S5A O13A 112.4(4) . . ?
O15A S5A O14A 119.9(7) . . ?
O15A S5A C74A 107.0(7) . . ?
O13B S5B C74B 99.7 . . ?
O14B S5B O13B 109.9 . . ?
O14B S5B C74B 107.8 . . ?
O15B S5B O13B 111.4 . . ?
O15B S5B O14B 120.2 . . ?
O15B S5B C74B 105.6 . . ?
S5B O13B Si5 132.3(7) . . ?
F13B C74B S5B 107.9 . . ?
F13B C74B F15B 109.2 . . ?
F14B C74B S5B 109.3 . . ?
F14B C74B F13B 109.4 . . ?
F14B C74B F15B 109.3 . . ?
F15B C74B S5B 111.6 . . ?
O16A S6A C80A 104.4(5) . . ?
O17A S6A O16A 111.7(5) . . ?
O17A S6A C80A 104.8(6) . . ?
O18A S6A O16A 108.4(4) . . ?
O18A S6A O17A 120.1(5) . . ?
O18A S6A C80A 106.2(5) . . ?
O16B S6B C80B 99.7 . . ?
O17B S6B O16B 109.9 . . ?
O17B S6B C80B 107.9 . . ?
O18B S6B O16B 111.3 . . ?
O18B S6B O17B 120.2 . . ?
O18B S6B C80B 105.6 . . ?
S6B O16B Si6B 141.7(10) . . ?
F16B C80B S6B 111.6 . . ?
F17B C80B S6B 108.0 . . ?
F17B C80B F16B 109.1 . . ?
F18B C80B S6B 109.3 . . ?
F18B C80B F16B 109.3 . . ?
F18B C80B F17B 109.5 . . ?
O1 Si1 C25 102.0(3) . . ?
O1 Si1 C26 109.2(3) . . ?
O1 Si1 C27 105.4(4) . . ?
C26 Si1 C25 114.3(3) . . ?
C27 Si1 C25 111.7(4) . . ?
C27 Si1 C26 113.2(5) . . ?
O4B Si2 C31 106.8(6) . . ?
O4B Si2 C32 109.3(6) . . ?
O4B Si2 C33 95.8(7) . . ?
O4A Si2 C31 99.0(3) . . ?
O4A Si2 C32 99.3(3) . . ?
O4A Si2 C33 114.0(4) . . ?
C32 Si2 C31 115.8(2) . . ?
C33 Si2 C31 113.8(3) . . ?
C33 Si2 C32 113.1(3) . . ?
O7A Si3 C37 111.9(3) . . ?
O7A Si3 C38 101.7(4) . . ?
O7A Si3 C39 101.4(4) . . ?
C37 Si3 O7B 103.5(5) . . ?
C38 Si3 O7B 112.5(6) . . ?
C38 Si3 C37 112.1(3) . . ?
C38 Si3 C39 114.7(4) . . ?
C39 Si3 O7B 98.8(5) . . ?
C39 Si3 C37 113.9(3) . . ?
O10 Si4 C65 106.6(2) . . ?
O10 Si4 C66 101.1(3) . . ?
O10 Si4 C67 107.1(3) . . ?
C66 Si4 C65 114.0(3) . . ?
C66 Si4 C67 114.7(3) . . ?
C67 Si4 C65 112.0(3) . . ?
O13B Si5 C71 105.2(4) . . ?
O13B Si5 C72 96.2(4) . . ?
O13B Si5 C73 111.0(5) . . ?
O13A Si5 C71 101.6(3) . . ?
O13A Si5 C72 112.7(4) . . ?
O13A Si5 C73 98.3(3) . . ?
C71 Si5 C73 115.0(2) . . ?
C72 Si5 C71 114.4(3) . . ?
C72 Si5 C73 113.0(3) . . ?
O16A Si6A C77 102.6(3) . . ?
O16A Si6A C78A 108.8(5) . . ?
O16A Si6A C79A 104.2(5) . . ?
C78A Si6A C77 115.5(5) . . ?
C78A Si6A C79A 113.6(5) . . ?
C79A Si6A C77 110.9(5) . . ?
O16B Si6B C77 101.6(10) . . ?
O16B Si6B C78B 100.1(15) . . ?
O16B Si6B C79B 107.8(19) . . ?
C77 Si6B C78B 109.1(16) . . ?
C77 Si6B C79B 121.0(17) . . ?
C79B Si6B C78B 114(2) . . ?
S1 O1 Si1 136.8(3) . . ?
S2A O4A Si2 143.5(5) . . ?
S3A O7A Si3 143.4(5) . . ?
S4 O10 Si4 130.2(3) . . ?
S5A O13A Si5 139.8(4) . . ?
S6A O16A Si6A 138.9(5) . . ?
C2 C1 H1 110.9 . . ?
C2 C1 C9 108.3(4) . . ?
C2 C1 C16 107.8(3) . . ?
C9 C1 H1 110.9 . . ?
C9 C1 C16 107.9(3) . . ?
C16 C1 H1 110.9 . . ?
C3 C2 C1 103.6(4) . . ?
C3 C2 C23 113.7(4) . . ?
C22 C2 C1 104.1(3) . . ?
C22 C2 C3 111.2(4) . . ?
C22 C2 C23 110.6(4) . . ?
C23 C2 C1 113.0(4) . . ?
C4 C3 C2 127.5(4) . . ?
C8 C3 C2 112.3(4) . . ?
C8 C3 C4 120.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 120.7(4) . . ?
C3 C8 C9 112.3(4) . . ?
C7 C8 C9 126.9(4) . . ?
C8 C9 C1 103.5(3) . . ?
C8 C9 C10 110.4(4) . . ?
C8 C9 C29 110.9(3) . . ?
C10 C9 C1 103.5(3) . . ?
C10 C9 C29 113.4(4) . . ?
C29 C9 C1 114.5(4) . . ?
C11 C10 C9 126.9(4) . . ?
C11 C10 C15 121.0(4) . . ?
C15 C10 C9 111.9(4) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 119.5(4) . . ?
C10 C15 C16 112.6(4) . . ?
C14 C15 C16 127.9(4) . . ?
C15 C16 C1 103.9(3) . . ?
C15 C16 C17 112.2(4) . . ?
C15 C16 C35 110.5(4) . . ?
C17 C16 C1 103.7(3) . . ?
C17 C16 C35 112.2(4) . . ?
C35 C16 C1 114.1(4) . . ?
C18 C17 C16 127.3(4) . . ?
C22 C17 C16 112.0(4) . . ?
C22 C17 C18 120.6(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C34 120.2(5) . . ?
C34 C20 H20 119.9 . . ?
C17 C22 C2 112.4(4) . . ?
C17 C22 C34 120.5(4) . . ?
C34 C22 C2 127.1(4) . . ?
C2 C23 H23A 108.4 . . ?
C2 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C2 115.6(4) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.3(5) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
Si1 C25 H25A 108.0 . . ?
Si1 C25 H25B 108.0 . . ?
C24 C25 Si1 117.0(4) . . ?
C24 C25 H25A 108.0 . . ?
C24 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 C28 S1 110.8(7) . . ?
F2 C28 S1 109.7(7) . . ?
F2 C28 F1 108.0(9) . . ?
F2 C28 F3 109.8(8) . . ?
F3 C28 S1 109.7(7) . . ?
F3 C28 F1 108.8(9) . . ?
C9 C29 H29A 108.5 . . ?
C9 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C9 115.0(4) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.3(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
Si2 C31 H31A 108.9 . . ?
Si2 C31 H31B 108.9 . . ?
C30 C31 Si2 113.5(4) . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C34 C22 119.0(4) . . ?
C20 C34 H34 120.5 . . ?
C22 C34 H34 120.5 . . ?
F4A C34A S2A 110.4(10) . . ?
F4A C34A F6A 106.6(12) . . ?
F5A C34A S2A 115.2(11) . . ?
F5A C34A F4A 110.1(14) . . ?
F5A C34A F6A 108.5(12) . . ?
F6A C34A S2A 105.6(11) . . ?
C16 C35 H35A 108.3 . . ?
C16 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C16 115.8(4) . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.4(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
Si3 C37 H37A 108.3 . . ?
Si3 C37 H37B 108.3 . . ?
C36 C37 Si3 115.8(4) . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F7A C40A S3A 111.0(7) . . ?
F7A C40A F9A 107.2(10) . . ?
F8A C40A S3A 112.5(8) . . ?
F8A C40A F7A 106.7(9) . . ?
F8A C40A F9A 109.4(8) . . ?
F9A C40A S3A 109.9(7) . . ?
C42 C41 H41 110.6 . . ?
C42 C41 C49 108.1(3) . . ?
C49 C41 H41 110.6 . . ?
C56 C41 H41 110.6 . . ?
C56 C41 C42 108.2(3) . . ?
C56 C41 C49 108.7(3) . . ?
C43 C42 C41 103.4(3) . . ?
C43 C42 C62 112.6(4) . . ?
C43 C42 C63 110.1(3) . . ?
C62 C42 C41 103.7(3) . . ?
C62 C42 C63 112.3(4) . . ?
C63 C42 C41 114.4(3) . . ?
C44 C43 C42 127.2(4) . . ?
C48 C43 C42 112.7(4) . . ?
C48 C43 C44 120.1(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(4) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 120.6(4) . . ?
C43 C48 C49 111.7(4) . . ?
C47 C48 C49 127.7(4) . . ?
C48 C49 C41 104.0(3) . . ?
C48 C49 C50 109.7(4) . . ?
C48 C49 C69 113.4(4) . . ?
C50 C49 C41 103.3(3) . . ?
C50 C49 C69 110.9(3) . . ?
C69 C49 C41 114.9(4) . . ?
C51 C50 C49 127.1(4) . . ?
C55 C50 C49 112.6(4) . . ?
C55 C50 C51 120.3(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.1(5) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(5) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(5) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C56 111.8(4) . . ?
C54 C55 C50 120.6(4) . . ?
C54 C55 C56 127.6(4) . . ?
C55 C56 C41 103.6(4) . . ?
C55 C56 C75 114.3(4) . . ?
C57 C56 C41 103.8(3) . . ?
C57 C56 C55 111.1(4) . . ?
C57 C56 C75 110.2(4) . . ?
C75 C56 C41 113.2(4) . . ?
C58 C57 C56 127.3(4) . . ?
C62 C57 C56 112.0(4) . . ?
C62 C57 C58 120.6(4) . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(4) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.2(4) . . ?
C62 C61 H61 120.4 . . ?
C57 C62 C42 112.2(4) . . ?
C57 C62 C61 120.5(4) . . ?
C61 C62 C42 127.3(4) . . ?
C42 C63 H63A 108.2 . . ?
C42 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 C42 116.3(4) . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C63 C64 C65 111.1(4) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
Si4 C65 H65A 108.2 . . ?
Si4 C65 H65B 108.2 . . ?
C64 C65 Si4 116.3(3) . . ?
C64 C65 H65A 108.2 . . ?
C64 C65 H65B 108.2 . . ?
H65A C65 H65B 107.4 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F10 C68 S4 109.3(7) . . ?
F11 C68 S4 109.0(6) . . ?
F11 C68 F10 108.2(8) . . ?
F12 C68 S4 111.1(6) . . ?
F12 C68 F10 110.2(8) . . ?
F12 C68 F11 109.0(9) . . ?
C49 C69 H69A 108.6 . . ?
C49 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 C49 114.7(4) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
C69 C70 H70A 109.1 . . ?
C69 C70 H70B 109.1 . . ?
C69 C70 C71 112.5(4) . . ?
H70A C70 H70B 107.8 . . ?
C71 C70 H70A 109.1 . . ?
C71 C70 H70B 109.1 . . ?
Si5 C71 H71A 108.6 . . ?
Si5 C71 H71B 108.6 . . ?
C70 C71 Si5 114.5(4) . . ?
C70 C71 H71A 108.6 . . ?
C70 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
Si5 C72 H72A 109.5 . . ?
Si5 C72 H72B 109.5 . . ?
Si5 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si5 C73 H73A 109.5 . . ?
Si5 C73 H73B 109.5 . . ?
Si5 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F13A C74A S5A 104.6(10) . . ?
F14A C74A S5A 110.2(11) . . ?
F14A C74A F13A 111.7(14) . . ?
F15A C74A S5A 112.5(11) . . ?
F15A C74A F13A 110.8(13) . . ?
F15A C74A F14A 107.1(15) . . ?
C56 C75 H75A 108.5 . . ?
C56 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C76 C75 C56 115.1(4) . . ?
C76 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 C75 112.0(4) . . ?
C77 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
Si6A C77 H77A 108.5 . . ?
Si6A C77 H77B 108.5 . . ?
Si6B C77 H77C 105.5 . . ?
Si6B C77 H77D 105.5 . . ?
C76 C77 Si6A 115.1(4) . . ?
C76 C77 Si6B 127.1(7) . . ?
C76 C77 H77A 108.5 . . ?
C76 C77 H77B 108.5 . . ?
C76 C77 H77C 105.5 . . ?
C76 C77 H77D 105.5 . . ?
H77A C77 H77B 107.5 . . ?
H77C C77 H77D 106.1 . . ?
Si6A C78A H78A 109.5 . . ?
Si6A C78A H78B 109.5 . . ?
Si6A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
Si6B C78B H78D 109.5 . . ?
Si6B C78B H78E 109.5 . . ?
Si6B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
Si6A C79A H79A 109.5 . . ?
Si6A C79A H79B 109.5 . . ?
Si6A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
Si6B C79B H79D 109.5 . . ?
Si6B C79B H79E 109.5 . . ?
Si6B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
F16A C80A S6A 110.9(8) . . ?
F17A C80A S6A 110.4(8) . . ?
F17A C80A F16A 108.5(11) . . ?
F17A C80A F18A 108.7(10) . . ?
F18A C80A S6A 112.2(9) . . ?
F18A C80A F16A 106.1(10) . . ?

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
S2B O4B Si2 C31 124.1(14) . . . . ?
S2B O4B Si2 C32 -110.0(15) . . . . ?
S2B O4B Si2 C33 7.0(16) . . . . ?
O4B S2B C34B F4B 60.7 . . . . ?
O4B S2B C34B F5B -60.4 . . . . ?
O4B S2B C34B F6B 179.7 . . . . ?
O4B Si2 C31 C30 -57.0(8) . . . . ?
O5B S2B O4B Si2 -19.6(16) . . . . ?
O5B S2B C34B F4B 175.4 . . . . ?
O5B S2B C34B F5B 54.3 . . . . ?
O5B S2B C34B F6B -65.6 . . . . ?
O6B S2B O4B Si2 -155.3(16) . . . . ?
O6B S2B C34B F4B -54.9 . . . . ?
O6B S2B C34B F5B -176.0 . . . . ?
O6B S2B C34B F6B 64.1 . . . . ?
C34B S2B O4B Si2 93.6(16) . . . . ?
O7B S3B C40B F7B -60.4 . . . . ?
O7B S3B C40B F8B 179.7 . . . . ?
O7B S3B C40B F9B 60.7 . . . . ?
O7B Si3 C37 C36 78.8(7) . . . . ?
O8B S3B O7B Si3 26.1(11) . . . . ?
O8B S3B C40B F7B 54.4 . . . . ?
O8B S3B C40B F8B -65.5 . . . . ?
O8B S3B C40B F9B 175.5 . . . . ?
O9B S3B O7B Si3 -109.6(11) . . . . ?
O9B S3B C40B F7B -176.0 . . . . ?
O9B S3B C40B F8B 64.0 . . . . ?
O9B S3B C40B F9B -54.9 . . . . ?
C40B S3B O7B Si3 139.3(11) . . . . ?
S5B O13B Si5 C71 -168.9(8) . . . . ?
S5B O13B Si5 C72 -51.5(9) . . . . ?
S5B O13B Si5 C73 66.0(9) . . . . ?
O13B S5B C74B F13B 179.7 . . . . ?
O13B S5B C74B F14B 60.7 . . . . ?
O13B S5B C74B F15B -60.4 . . . . ?
O13B Si5 C71 C70 57.3(6) . . . . ?
O14B S5B O13B Si5 126.6(9) . . . . ?
O14B S5B C74B F13B -65.6 . . . . ?
O14B S5B C74B F14B 175.4 . . . . ?
O14B S5B C74B F15B 54.3 . . . . ?
O15B S5B O13B Si5 -9.2(9) . . . . ?
O15B S5B C74B F13B 64.0 . . . . ?
O15B S5B C74B F14B -54.9 . . . . ?
O15B S5B C74B F15B -176.0 . . . . ?
C74B S5B O13B Si5 -120.3(9) . . . . ?
S6B O16B Si6B C77 135.7(11) . . . . ?
S6B O16B Si6B C78B -112.2(18) . . . . ?
S6B O16B Si6B C79B 8(2) . . . . ?
O16B S6B C80B F16B -60.4 . . . . ?
O16B S6B C80B F17B 179.7 . . . . ?
O16B S6B C80B F18B 60.7 . . . . ?
O16B Si6B C77 C76 29.1(13) . . . . ?
O17B S6B O16B Si6B -35.5(14) . . . . ?
O17B S6B C80B F16B 54.3 . . . . ?
O17B S6B C80B F17B -65.6 . . . . ?
O17B S6B C80B F18B 175.4 . . . . ?
O18B S6B O16B Si6B -171.2(14) . . . . ?
O18B S6B C80B F16B -176.0 . . . . ?
O18B S6B C80B F17B 64.1 . . . . ?
O18B S6B C80B F18B -54.9 . . . . ?
C80B S6B O16B Si6B 77.7(14) . . . . ?
O1 S1 C28 F1 57.9(8) . . . . ?
O1 S1 C28 F2 -61.3(7) . . . . ?
O1 S1 C28 F3 178.0(7) . . . . ?
O1 Si1 C25 C24 -55.0(5) . . . . ?
O2 S1 O1 Si1 -6.8(6) . . . . ?
O2 S1 C28 F1 176.1(7) . . . . ?
O2 S1 C28 F2 56.9(8) . . . . ?
O2 S1 C28 F3 -63.8(8) . . . . ?
O3 S1 O1 Si1 -142.0(5) . . . . ?
O3 S1 C28 F1 -55.4(8) . . . . ?
O3 S1 C28 F2 -174.6(6) . . . . ?
O3 S1 C28 F3 64.7(8) . . . . ?
O4A S2A C34A F4A -53.9(12) . . . . ?
O4A S2A C34A F5A -179.3(11) . . . . ?
O4A S2A C34A F6A 60.9(11) . . . . ?
O4A Si2 C31 C30 -73.9(5) . . . . ?
O5A S2A O4A Si2 -17.8(10) . . . . ?
O5A S2A C34A F4A 63.3(12) . . . . ?
O5A S2A C34A F5A -62.1(13) . . . . ?
O5A S2A C34A F6A 178.2(10) . . . . ?
O6A S2A O4A Si2 -153.9(8) . . . . ?
O6A S2A C34A F4A -171.9(11) . . . . ?
O6A S2A C34A F5A 62.7(13) . . . . ?
O6A S2A C34A F6A -57.1(11) . . . . ?
O7A S3A C40A F7A -63.3(9) . . . . ?
O7A S3A C40A F8A 177.2(7) . . . . ?
O7A S3A C40A F9A 55.1(8) . . . . ?
O7A Si3 C37 C36 86.8(5) . . . . ?
O8A S3A O7A Si3 -9.8(10) . . . . ?
O8A S3A C40A F7A 52.1(9) . . . . ?
O8A S3A C40A F8A -67.4(8) . . . . ?
O8A S3A C40A F9A 170.4(7) . . . . ?
O9A S3A O7A Si3 -148.9(8) . . . . ?
O9A S3A C40A F7A -178.3(8) . . . . ?
O9A S3A C40A F8A 62.2(8) . . . . ?
O9A S3A C40A F9A -59.9(8) . . . . ?
O10 S4 C68 F10 -65.3(7) . . . . ?
O10 S4 C68 F11 176.6(7) . . . . ?
O10 S4 C68 F12 56.5(7) . . . . ?
O10 Si4 C65 C64 -75.5(4) . . . . ?
O11 S4 O10 Si4 112.2(4) . . . . ?
O11 S4 C68 F10 51.0(7) . . . . ?
O11 S4 C68 F11 -67.1(8) . . . . ?
O11 S4 C68 F12 172.9(6) . . . . ?
O12 S4 O10 Si4 -24.2(5) . . . . ?
O12 S4 C68 F10 179.6(6) . . . . ?
O12 S4 C68 F11 61.5(8) . . . . ?
O12 S4 C68 F12 -58.6(7) . . . . ?
O13A S5A C74A F13A -177.1(10) . . . . ?
O13A S5A C74A F14A 62.8(12) . . . . ?
O13A S5A C74A F15A -56.7(13) . . . . ?
O13A Si5 C71 C70 74.9(4) . . . . ?
O14A S5A O13A Si5 125.0(9) . . . . ?
O14A S5A C74A F13A -62.3(12) . . . . ?
O14A S5A C74A F14A 177.5(11) . . . . ?
O14A S5A C74A F15A 58.1(14) . . . . ?
O15A S5A O13A Si5 -12.5(10) . . . . ?
O15A S5A C74A F13A 66.1(12) . . . . ?
O15A S5A C74A F14A -54.1(13) . . . . ?
O15A S5A C74A F15A -173.5(12) . . . . ?
O16A S6A C80A F16A -59.2(9) . . . . ?
O16A S6A C80A F17A 61.0(10) . . . . ?
O16A S6A C80A F18A -177.6(9) . . . . ?
O16A Si6A C77 C76 53.4(5) . . . . ?
O17A S6A O16A Si6A 6.3(9) . . . . ?
O17A S6A C80A F16A -176.7(9) . . . . ?
O17A S6A C80A F17A -56.5(10) . . . . ?
O17A S6A C80A F18A 64.9(11) . . . . ?
O18A S6A O16A Si6A 140.8(7) . . . . ?
O18A S6A C80A F16A 55.2(10) . . . . ?
O18A S6A C80A F17A 175.4(8) . . . . ?
O18A S6A C80A F18A -63.2(10) . . . . ?
C1 C2 C3 C4 174.7(4) . . . . ?
C1 C2 C3 C8 -1.7(5) . . . . ?
C1 C2 C22 C17 -0.2(5) . . . . ?
C1 C2 C22 C34 -179.8(5) . . . . ?
C1 C2 C23 C24 63.5(6) . . . . ?
C1 C9 C10 C11 177.8(4) . . . . ?
C1 C9 C10 C15 2.5(5) . . . . ?
C1 C9 C29 C30 58.0(5) . . . . ?
C1 C16 C17 C18 -178.8(5) . . . . ?
C1 C16 C17 C22 2.4(5) . . . . ?
C1 C16 C35 C36 63.8(5) . . . . ?
C2 C1 C9 C8 -1.4(4) . . . . ?
C2 C1 C9 C10 -116.7(4) . . . . ?
C2 C1 C9 C29 119.4(4) . . . . ?
C2 C1 C16 C15 115.0(4) . . . . ?
C2 C1 C16 C17 -2.4(5) . . . . ?
C2 C1 C16 C35 -124.7(4) . . . . ?
C2 C3 C4 C5 -176.6(4) . . . . ?
C2 C3 C8 C7 178.2(4) . . . . ?
C2 C3 C8 C9 0.9(5) . . . . ?
C2 C22 C34 C20 179.2(5) . . . . ?
C2 C23 C24 C25 -161.3(5) . . . . ?
C3 C2 C22 C17 110.7(5) . . . . ?
C3 C2 C22 C34 -68.9(7) . . . . ?
C3 C2 C23 C24 -54.2(6) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C3 C8 C9 C1 0.4(5) . . . . ?
C3 C8 C9 C10 110.6(4) . . . . ?
C3 C8 C9 C29 -122.8(4) . . . . ?
C4 C3 C8 C7 1.5(7) . . . . ?
C4 C3 C8 C9 -175.8(4) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C6 C7 C8 C3 -2.0(7) . . . . ?
C6 C7 C8 C9 174.9(4) . . . . ?
C7 C8 C9 C1 -176.8(4) . . . . ?
C7 C8 C9 C10 -66.6(6) . . . . ?
C7 C8 C9 C29 60.0(6) . . . . ?
C8 C3 C4 C5 -0.5(7) . . . . ?
C8 C9 C10 C11 67.6(6) . . . . ?
C8 C9 C10 C15 -107.7(4) . . . . ?
C8 C9 C29 C30 174.6(4) . . . . ?
C9 C1 C2 C3 1.9(4) . . . . ?
C9 C1 C2 C22 118.2(4) . . . . ?
C9 C1 C2 C23 -121.7(4) . . . . ?
C9 C1 C16 C15 -1.8(4) . . . . ?
C9 C1 C16 C17 -119.2(4) . . . . ?
C9 C1 C16 C35 118.5(4) . . . . ?
C9 C10 C11 C12 -175.7(4) . . . . ?
C9 C10 C15 C14 176.1(4) . . . . ?
C9 C10 C15 C16 -3.9(5) . . . . ?
C9 C29 C30 C31 -176.4(4) . . . . ?
C10 C9 C29 C30 -60.5(5) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C10 C15 C16 C1 3.5(5) . . . . ?
C10 C15 C16 C17 114.8(4) . . . . ?
C10 C15 C16 C35 -119.2(4) . . . . ?
C11 C10 C15 C14 0.4(6) . . . . ?
C11 C10 C15 C16 -179.5(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C10 -0.2(7) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
C14 C15 C16 C1 -176.5(4) . . . . ?
C14 C15 C16 C17 -65.1(6) . . . . ?
C14 C15 C16 C35 60.8(6) . . . . ?
C15 C10 C11 C12 -0.7(7) . . . . ?
C15 C16 C17 C18 69.7(6) . . . . ?
C15 C16 C17 C22 -109.1(4) . . . . ?
C15 C16 C35 C36 -179.6(4) . . . . ?
C16 C1 C2 C3 -114.7(4) . . . . ?
C16 C1 C2 C22 1.7(5) . . . . ?
C16 C1 C2 C23 121.8(4) . . . . ?
C16 C1 C9 C8 115.0(4) . . . . ?
C16 C1 C9 C10 -0.2(4) . . . . ?
C16 C1 C9 C29 -124.2(4) . . . . ?
C16 C17 C18 C19 -177.3(5) . . . . ?
C16 C17 C22 C2 -1.5(6) . . . . ?
C16 C17 C22 C34 178.2(5) . . . . ?
C16 C35 C36 C37 -178.0(4) . . . . ?
C17 C16 C35 C36 -53.7(5) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C17 C22 C34 C20 -0.4(8) . . . . ?
C18 C17 C22 C2 179.7(4) . . . . ?
C18 C17 C22 C34 -0.6(8) . . . . ?
C18 C19 C20 C34 -0.2(9) . . . . ?
C19 C20 C34 C22 0.9(9) . . . . ?
C22 C2 C3 C4 63.4(6) . . . . ?
C22 C2 C3 C8 -113.0(4) . . . . ?
C22 C2 C23 C24 179.8(4) . . . . ?
C22 C17 C18 C19 1.3(7) . . . . ?
C23 C2 C3 C4 -62.3(6) . . . . ?
C23 C2 C3 C8 121.3(4) . . . . ?
C23 C2 C22 C17 -121.8(5) . . . . ?
C23 C2 C22 C34 58.5(7) . . . . ?
C23 C24 C25 Si1 -169.0(4) . . . . ?
C25 Si1 O1 S1 156.7(5) . . . . ?
C26 Si1 O1 S1 35.3(6) . . . . ?
C26 Si1 C25 C24 62.8(6) . . . . ?
C27 Si1 O1 S1 -86.6(6) . . . . ?
C27 Si1 C25 C24 -167.0(5) . . . . ?
C28 S1 O1 Si1 106.9(6) . . . . ?
C29 C9 C10 C11 -57.6(6) . . . . ?
C29 C9 C10 C15 127.1(4) . . . . ?
C29 C30 C31 Si2 160.9(4) . . . . ?
C31 Si2 O4A S2A 111.7(8) . . . . ?
C32 Si2 O4A S2A -130.1(8) . . . . ?
C32 Si2 C31 C30 -178.9(4) . . . . ?
C33 Si2 O4A S2A -9.5(9) . . . . ?
C33 Si2 C31 C30 47.4(6) . . . . ?
C34A S2A O4A Si2 94.3(9) . . . . ?
C35 C16 C17 C18 -55.3(6) . . . . ?
C35 C16 C17 C22 125.9(4) . . . . ?
C35 C36 C37 Si3 174.1(3) . . . . ?
C37 Si3 O7A S3A -1.0(9) . . . . ?
C38 Si3 O7A S3A -120.7(8) . . . . ?
C38 Si3 C37 C36 -159.8(5) . . . . ?
C39 Si3 O7A S3A 120.8(8) . . . . ?
C39 Si3 C37 C36 -27.4(5) . . . . ?
C40A S3A O7A Si3 99.7(8) . . . . ?
C41 C42 C43 C44 176.9(4) . . . . ?
C41 C42 C43 C48 -3.8(5) . . . . ?
C41 C42 C62 C57 -1.7(5) . . . . ?
C41 C42 C62 C61 177.6(5) . . . . ?
C41 C42 C63 C64 -64.5(5) . . . . ?
C41 C49 C50 C51 176.7(4) . . . . ?
C41 C49 C50 C55 -0.1(5) . . . . ?
C41 C49 C69 C70 -57.4(5) . . . . ?
C41 C56 C57 C58 -178.7(5) . . . . ?
C41 C56 C57 C62 1.5(5) . . . . ?
C41 C56 C75 C76 -64.6(5) . . . . ?
C42 C41 C49 C48 -0.4(4) . . . . ?
C42 C41 C49 C50 -115.0(4) . . . . ?
C42 C41 C49 C69 124.1(4) . . . . ?
C42 C41 C56 C55 113.7(4) . . . . ?
C42 C41 C56 C57 -2.5(5) . . . . ?
C42 C41 C56 C75 -122.0(4) . . . . ?
C42 C43 C44 C45 178.5(4) . . . . ?
C42 C43 C48 C47 -179.1(4) . . . . ?
C42 C43 C48 C49 3.8(5) . . . . ?
C42 C63 C64 C65 177.2(4) . . . . ?
C43 C42 C62 C57 109.4(4) . . . . ?
C43 C42 C62 C61 -71.3(6) . . . . ?
C43 C42 C63 C64 179.6(4) . . . . ?
C43 C44 C45 C46 0.7(7) . . . . ?
C43 C48 C49 C41 -2.0(4) . . . . ?
C43 C48 C49 C50 107.9(4) . . . . ?
C43 C48 C49 C69 -127.6(4) . . . . ?
C44 C43 C48 C47 0.3(6) . . . . ?
C44 C43 C48 C49 -176.8(4) . . . . ?
C44 C45 C46 C47 -0.2(7) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C46 C47 C48 C43 0.3(6) . . . . ?
C46 C47 C48 C49 176.8(4) . . . . ?
C47 C48 C49 C41 -178.8(4) . . . . ?
C47 C48 C49 C50 -68.9(5) . . . . ?
C47 C48 C49 C69 55.6(6) . . . . ?
C48 C43 C44 C45 -0.8(6) . . . . ?
C48 C49 C50 C51 66.3(6) . . . . ?
C48 C49 C50 C55 -110.5(4) . . . . ?
C48 C49 C69 C70 62.1(5) . . . . ?
C49 C41 C42 C43 2.4(4) . . . . ?
C49 C41 C42 C62 120.1(4) . . . . ?
C49 C41 C42 C63 -117.4(4) . . . . ?
C49 C41 C56 C55 -3.4(4) . . . . ?
C49 C41 C56 C57 -119.6(4) . . . . ?
C49 C41 C56 C75 120.8(4) . . . . ?
C49 C50 C51 C52 -174.4(4) . . . . ?
C49 C50 C55 C54 175.7(4) . . . . ?
C49 C50 C55 C56 -2.2(5) . . . . ?
C49 C69 C70 C71 176.7(4) . . . . ?
C50 C49 C69 C70 -174.0(4) . . . . ?
C50 C51 C52 C53 -1.1(7) . . . . ?
C50 C55 C56 C41 3.5(5) . . . . ?
C50 C55 C56 C57 114.4(4) . . . . ?
C50 C55 C56 C75 -120.0(4) . . . . ?
C51 C50 C55 C54 -1.3(7) . . . . ?
C51 C50 C55 C56 -179.2(4) . . . . ?
C51 C52 C53 C54 -0.7(7) . . . . ?
C52 C53 C54 C55 1.6(7) . . . . ?
C53 C54 C55 C50 -0.5(7) . . . . ?
C53 C54 C55 C56 177.0(4) . . . . ?
C54 C55 C56 C41 -174.2(4) . . . . ?
C54 C55 C56 C57 -63.3(6) . . . . ?
C54 C55 C56 C75 62.3(6) . . . . ?
C55 C50 C51 C52 2.1(7) . . . . ?
C55 C56 C57 C58 70.6(6) . . . . ?
C55 C56 C57 C62 -109.2(4) . . . . ?
C55 C56 C75 C76 53.6(5) . . . . ?
C56 C41 C42 C43 -115.1(4) . . . . ?
C56 C41 C42 C62 2.5(5) . . . . ?
C56 C41 C42 C63 125.1(4) . . . . ?
C56 C41 C49 C48 116.8(4) . . . . ?
C56 C41 C49 C50 2.3(4) . . . . ?
C56 C41 C49 C69 -118.6(4) . . . . ?
C56 C57 C58 C59 -179.6(5) . . . . ?
C56 C57 C62 C42 0.1(6) . . . . ?
C56 C57 C62 C61 -179.2(4) . . . . ?
C56 C75 C76 C77 161.8(4) . . . . ?
C57 C56 C75 C76 179.6(4) . . . . ?
C57 C58 C59 C60 -0.9(8) . . . . ?
C58 C57 C62 C42 -179.7(4) . . . . ?
C58 C57 C62 C61 1.0(7) . . . . ?
C58 C59 C60 C61 0.5(8) . . . . ?
C59 C60 C61 C62 0.7(8) . . . . ?
C60 C61 C62 C42 179.4(4) . . . . ?
C60 C61 C62 C57 -1.4(7) . . . . ?
C62 C42 C43 C44 65.6(6) . . . . ?
C62 C42 C43 C48 -115.0(4) . . . . ?
C62 C42 C63 C64 53.3(5) . . . . ?
C62 C57 C58 C59 0.2(8) . . . . ?
C63 C42 C43 C44 -60.5(6) . . . . ?
C63 C42 C43 C48 118.8(4) . . . . ?
C63 C42 C62 C57 -125.6(4) . . . . ?
C63 C42 C62 C61 53.6(6) . . . . ?
C63 C64 C65 Si4 -175.9(3) . . . . ?
C65 Si4 O10 S4 -51.6(4) . . . . ?
C66 Si4 O10 S4 -171.1(4) . . . . ?
C66 Si4 C65 C64 35.2(5) . . . . ?
C67 Si4 O10 S4 68.5(5) . . . . ?
C67 Si4 C65 C64 167.6(4) . . . . ?
C68 S4 O10 Si4 -135.3(5) . . . . ?
C69 C49 C50 C51 -59.7(6) . . . . ?
C69 C49 C50 C55 123.5(4) . . . . ?
C69 C70 C71 Si5 -159.7(4) . . . . ?
C71 Si5 O13A S5A -93.9(7) . . . . ?
C72 Si5 O13A S5A 29.0(8) . . . . ?
C72 Si5 C71 C70 -46.9(5) . . . . ?
C73 Si5 O13A S5A 148.3(7) . . . . ?
C73 Si5 C71 C70 179.8(4) . . . . ?
C74A S5A O13A Si5 -125.1(9) . . . . ?
C75 C56 C57 C58 -57.2(6) . . . . ?
C75 C56 C57 C62 123.0(4) . . . . ?
C75 C76 C77 Si6A 169.1(4) . . . . ?
C75 C76 C77 Si6B 179.3(8) . . . . ?
C77 Si6A O16A S6A -158.8(7) . . . . ?
C78A Si6A O16A S6A -36.0(9) . . . . ?
C78A Si6A C77 C76 -64.7(6) . . . . ?
C78B Si6B C77 C76 -76.1(18) . . . . ?
C79A Si6A O16A S6A 85.5(8) . . . . ?
C79A Si6A C77 C76 164.2(6) . . . . ?
C79B Si6B C77 C76 148.2(19) . . . . ?
C80A S6A O16A Si6A -106.3(8) . . . . ?

_olex2_date_sample_data_collection 2021-11-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.913
_oxdiff_exptl_absorpt_empirical_full_min 0.672
