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

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

data_DATA
_database_code_depnum_ccdc_archive 'CCDC 2083476'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 B2 O4 Si'
_chemical_formula_sum            'C32 H40 B2 O4 Si'
_chemical_formula_weight         538.35

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.11404(9)
_cell_length_b                   16.90606(14)
_cell_length_c                   18.29331(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.3870(9)
_cell_angle_gamma                90
_cell_volume                     3055.13(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14066
_cell_measurement_theta_min      2.4550
_cell_measurement_theta_max      76.2800

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.939
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.94a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17756
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.950
_diffrn_reflns_theta_max         76.382
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             5832
_reflns_number_gt                5799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.824
_reflns_Friedel_fraction_full    0.872

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.5346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5832
_refine_ls_number_parameters     437
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.47000(4) 0.27701(3) 0.57133(3) 0.02223(11) Uani 1 1 d . . . . .
O3 O 0.60498(14) 0.19439(8) 0.33526(8) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.52727(14) 0.07213(8) 0.35983(8) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.53106(17) 0.25322(11) 0.48340(10) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.49579(18) 0.18250(11) 0.45036(10) 0.0264(3) Uani 1 1 d . . . . .
H2 H 0.437408 0.149814 0.471552 0.032 Uiso 1 1 calc R U . . .
C9 C 0.65898(19) 0.13879(11) 0.28764(11) 0.0294(4) Uani 1 1 d . . . . .
C10 C 0.5641(2) 0.06596(11) 0.28691(11) 0.0334(4) Uani 1 1 d . . . . .
C11 C 0.6520(2) 0.17617(12) 0.21139(12) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.559590 0.194622 0.191060 0.053 Uiso 1 1 calc R U . . .
H11B H 0.677398 0.136914 0.177436 0.053 Uiso 1 1 calc R U . . .
H11C H 0.714586 0.221085 0.216471 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8048(2) 0.12284(16) 0.32659(14) 0.0432(5) Uani 1 1 d . . . . .
H12A H 0.853322 0.173132 0.337184 0.065 Uiso 1 1 calc R U . . .
H12B H 0.848467 0.090442 0.294108 0.065 Uiso 1 1 calc R U . . .
H12C H 0.806812 0.094638 0.373619 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4323(3) 0.07244(16) 0.22852(13) 0.0478(6) Uani 1 1 d . . . . .
H13A H 0.369461 0.031217 0.237430 0.072 Uiso 1 1 calc R U . . .
H13B H 0.450758 0.065710 0.178446 0.072 Uiso 1 1 calc R U . . .
H13C H 0.391775 0.124577 0.232105 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6303(3) -0.01374(13) 0.28146(17) 0.0546(7) Uani 1 1 d . . . . .
H14A H 0.704516 -0.021262 0.325108 0.082 Uiso 1 1 calc R U . . .
H14B H 0.665927 -0.015633 0.235727 0.082 Uiso 1 1 calc R U . . .
H14C H 0.563103 -0.055815 0.280020 0.082 Uiso 1 1 calc R U . . .
C15 C 0.31926(18) 0.21290(11) 0.57527(10) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.18981(19) 0.23601(13) 0.53838(13) 0.0353(4) Uani 1 1 d . . . . .
H16 H 0.178155 0.285424 0.513081 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0774(2) 0.18851(15) 0.53770(15) 0.0458(5) Uani 1 1 d . . . . .
H17 H -0.009924 0.205411 0.512155 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0933(2) 0.11656(16) 0.57440(15) 0.0466(6) Uani 1 1 d . . . . .
H18 H 0.016920 0.083649 0.573740 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2196(2) 0.09255(14) 0.61189(14) 0.0426(5) Uani 1 1 d . . . . .
H19 H 0.230301 0.043286 0.637458 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3322(2) 0.14050(12) 0.61240(11) 0.0333(4) Uani 1 1 d . . . . .
H20 H 0.419008 0.123460 0.638515 0.040 Uiso 1 1 calc R U . . .
C21 C 0.40953(17) 0.38221(10) 0.57199(10) 0.0252(3) Uani 1 1 d . . . . .
C22 C 0.32435(19) 0.41330(12) 0.50757(11) 0.0302(4) Uani 1 1 d . . . . .
H22 H 0.314983 0.386033 0.461334 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2534(2) 0.48338(12) 0.51033(13) 0.0348(4) Uani 1 1 d . . . . .
H23 H 0.194763 0.503032 0.466448 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2685(2) 0.52443(11) 0.57709(14) 0.0360(4) Uani 1 1 d . . . . .
H24 H 0.217703 0.571276 0.579450 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3574(2) 0.49732(12) 0.64029(13) 0.0342(4) Uani 1 1 d . . . . .
H25 H 0.370888 0.526878 0.685458 0.041 Uiso 1 1 calc R U . . .
C26 C 0.42729(19) 0.42655(11) 0.63782(11) 0.0289(4) Uani 1 1 d . . . . .
H26 H 0.487920 0.408227 0.681598 0.035 Uiso 1 1 calc R U . . .
C27 C 0.60732(17) 0.25327(11) 0.65494(10) 0.0253(3) Uani 1 1 d . . . . .
C28 C 0.5826(2) 0.25448(13) 0.72739(11) 0.0326(4) Uani 1 1 d . . . . .
H28 H 0.496245 0.270758 0.734373 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6810(2) 0.23251(13) 0.78921(12) 0.0381(5) Uani 1 1 d . . . . .
H29 H 0.662665 0.235016 0.837965 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8067(2) 0.20677(13) 0.77938(13) 0.0370(4) Uani 1 1 d . . . . .
H30 H 0.873955 0.190607 0.821358 0.044 Uiso 1 1 calc R U . . .
C31 C 0.83352(19) 0.20476(12) 0.70873(13) 0.0346(4) Uani 1 1 d . . . . .
H31 H 0.919383 0.187089 0.702169 0.042 Uiso 1 1 calc R U . . .
C32 C 0.73571(18) 0.22844(11) 0.64672(11) 0.0280(4) Uani 1 1 d . . . . .
H32 H 0.756210 0.227755 0.598419 0.034 Uiso 1 1 calc R U . . .
B1 B 0.6229(2) 0.31422(12) 0.45283(11) 0.0250(4) Uani 1 1 d . . . . .
B2 B 0.5432(2) 0.15024(12) 0.38030(11) 0.0263(4) Uani 1 1 d . . . . .
O1 O 0.5746(5) 0.3831(2) 0.4180(3) 0.0301(8) Uani 0.816(5) 1 d . . P A 1
O2 O 0.7608(3) 0.30699(19) 0.46143(18) 0.0284(6) Uani 0.816(5) 1 d . . P A 1
C3 C 0.6854(6) 0.4209(4) 0.3905(4) 0.0302(11) Uani 0.816(5) 1 d . . P A 1
C4 C 0.8136(5) 0.3809(4) 0.4403(3) 0.0256(10) Uani 0.816(5) 1 d . . P A 1
C5 C 0.6754(3) 0.51004(16) 0.39931(19) 0.0447(8) Uani 0.816(5) 1 d . . P A 1
H5A H 0.591532 0.529274 0.366911 0.067 Uiso 0.816(5) 1 calc R U P A 1
H5B H 0.753161 0.535604 0.385151 0.067 Uiso 0.816(5) 1 calc R U P A 1
H5C H 0.674952 0.522660 0.451548 0.067 Uiso 0.816(5) 1 calc R U P A 1
C6 C 0.6621(3) 0.39945(18) 0.30807(15) 0.0388(7) Uani 0.816(5) 1 d . . P A 1
H6A H 0.666391 0.341871 0.302836 0.058 Uiso 0.816(5) 1 calc R U P A 1
H6B H 0.732094 0.424222 0.286091 0.058 Uiso 0.816(5) 1 calc R U P A 1
H6C H 0.572777 0.418422 0.282117 0.058 Uiso 0.816(5) 1 calc R U P A 1
C7 C 0.8701(5) 0.4252(3) 0.5117(2) 0.0477(9) Uani 0.816(5) 1 d . . P A 1
H7A H 0.912671 0.474294 0.499972 0.072 Uiso 0.816(5) 1 calc R U P A 1
H7B H 0.937644 0.392307 0.544529 0.072 Uiso 0.816(5) 1 calc R U P A 1
H7C H 0.796624 0.437801 0.537087 0.072 Uiso 0.816(5) 1 calc R U P A 1
C8 C 0.9249(4) 0.3649(2) 0.3983(2) 0.0425(8) Uani 0.816(5) 1 d . . P A 1
H8A H 0.890397 0.330081 0.355686 0.064 Uiso 0.816(5) 1 calc R U P A 1
H8B H 1.001464 0.339369 0.431963 0.064 Uiso 0.816(5) 1 calc R U P A 1
H8C H 0.954759 0.414996 0.380249 0.064 Uiso 0.816(5) 1 calc R U P A 1
O1A O 0.562(2) 0.3673(13) 0.4004(11) 0.028(3) Uani 0.184(5) 1 d . . P A 2
O2A O 0.7511(15) 0.3240(9) 0.4851(8) 0.031(3) Uani 0.184(5) 1 d . . P A 2
C3A C 0.662(3) 0.4287(17) 0.4001(15) 0.025(3) Uani 0.184(5) 1 d . . P A 2
C4A C 0.790(3) 0.3915(19) 0.4326(19) 0.029(3) Uani 0.184(5) 1 d . . P A 2
C5A C 0.6297(13) 0.4961(7) 0.4515(8) 0.042(3) Uani 0.184(5) 1 d . . P A 2
H5AA H 0.540021 0.517968 0.430182 0.063 Uiso 0.184(5) 1 calc R U P A 2
H5AB H 0.697975 0.537871 0.455173 0.063 Uiso 0.184(5) 1 calc R U P A 2
H5AC H 0.630812 0.474798 0.501428 0.063 Uiso 0.184(5) 1 calc R U P A 2
C6A C 0.6549(14) 0.4589(9) 0.3246(8) 0.044(3) Uani 0.184(5) 1 d . . P A 2
H6AA H 0.674293 0.415939 0.292446 0.065 Uiso 0.184(5) 1 calc R U P A 2
H6AB H 0.721551 0.501228 0.326140 0.065 Uiso 0.184(5) 1 calc R U P A 2
H6AC H 0.563904 0.479674 0.304457 0.065 Uiso 0.184(5) 1 calc R U P A 2
C7A C 0.9035(17) 0.4393(11) 0.4913(11) 0.047(4) Uani 0.184(5) 1 d . . P A 2
H7AA H 0.949280 0.476773 0.464158 0.070 Uiso 0.184(5) 1 calc R U P A 2
H7AB H 0.969920 0.401917 0.518980 0.070 Uiso 0.184(5) 1 calc R U P A 2
H7AC H 0.860466 0.468138 0.526352 0.070 Uiso 0.184(5) 1 calc R U P A 2
C8A C 0.866(2) 0.3458(9) 0.3828(11) 0.048(3) Uani 0.184(5) 1 d . . P A 2
H8AA H 0.802015 0.311503 0.349025 0.071 Uiso 0.184(5) 1 calc R U P A 2
H8AB H 0.936206 0.313457 0.413916 0.071 Uiso 0.184(5) 1 calc R U P A 2
H8AC H 0.907011 0.383043 0.353279 0.071 Uiso 0.184(5) 1 calc R U P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.01738(19) 0.0295(2) 0.0196(2) -0.00009(17) 0.00342(15) 0.00119(16)
O3 0.0333(7) 0.0286(6) 0.0287(6) -0.0048(5) 0.0141(5) -0.0035(5)
O4 0.0400(7) 0.0287(6) 0.0264(7) -0.0014(5) 0.0152(6) -0.0024(5)
C1 0.0175(7) 0.0330(9) 0.0206(8) 0.0008(7) 0.0038(6) 0.0015(6)
C2 0.0236(8) 0.0325(8) 0.0247(9) 0.0008(7) 0.0085(6) -0.0017(6)
C9 0.0335(10) 0.0295(9) 0.0288(10) -0.0009(7) 0.0147(8) 0.0017(7)
C10 0.0477(12) 0.0296(9) 0.0274(9) -0.0030(7) 0.0182(8) -0.0048(8)
C11 0.0434(11) 0.0351(10) 0.0317(10) 0.0041(8) 0.0195(8) 0.0025(8)
C12 0.0355(11) 0.0574(13) 0.0398(12) 0.0036(10) 0.0148(9) 0.0063(10)
C13 0.0559(14) 0.0582(14) 0.0290(11) -0.0080(9) 0.0084(10) -0.0254(11)
C14 0.092(2) 0.0300(11) 0.0563(15) -0.0025(10) 0.0481(15) 0.0015(11)
C15 0.0219(8) 0.0331(9) 0.0222(8) -0.0002(6) 0.0068(6) -0.0002(6)
C16 0.0229(9) 0.0415(10) 0.0403(12) 0.0084(8) 0.0042(8) -0.0004(7)
C17 0.0223(9) 0.0581(14) 0.0549(14) 0.0092(11) 0.0034(9) -0.0048(9)
C18 0.0326(11) 0.0599(14) 0.0485(13) 0.0110(11) 0.0111(9) -0.0150(10)
C19 0.0422(12) 0.0443(11) 0.0413(12) 0.0138(9) 0.0092(9) -0.0076(9)
C20 0.0290(10) 0.0381(10) 0.0322(10) 0.0056(8) 0.0053(7) 0.0007(7)
C21 0.0203(7) 0.0305(8) 0.0260(8) 0.0012(7) 0.0077(6) 0.0001(6)
C22 0.0275(9) 0.0340(9) 0.0283(9) 0.0010(7) 0.0044(7) 0.0006(7)
C23 0.0258(9) 0.0341(9) 0.0434(11) 0.0077(8) 0.0046(8) 0.0019(7)
C24 0.0301(9) 0.0270(9) 0.0548(13) 0.0008(8) 0.0179(9) 0.0001(7)
C25 0.0373(10) 0.0303(9) 0.0394(10) -0.0059(8) 0.0178(8) -0.0073(8)
C26 0.0277(9) 0.0319(9) 0.0282(9) 0.0003(7) 0.0083(7) -0.0041(7)
C27 0.0214(8) 0.0294(8) 0.0230(8) -0.0003(6) 0.0001(6) 0.0004(6)
C28 0.0288(9) 0.0428(11) 0.0253(9) 0.0013(8) 0.0035(7) 0.0024(7)
C29 0.0407(11) 0.0458(11) 0.0245(10) 0.0030(8) -0.0002(8) -0.0033(9)
C30 0.0306(10) 0.0369(10) 0.0361(11) 0.0064(8) -0.0091(8) -0.0030(8)
C31 0.0217(9) 0.0353(10) 0.0422(11) 0.0016(8) -0.0035(8) 0.0004(7)
C32 0.0213(8) 0.0312(9) 0.0301(10) -0.0015(7) 0.0023(7) -0.0009(6)
B1 0.0220(9) 0.0315(10) 0.0216(9) -0.0012(7) 0.0046(7) 0.0000(7)
B2 0.0244(9) 0.0301(10) 0.0242(9) -0.0003(7) 0.0050(7) 0.0006(7)
O1 0.0198(15) 0.0348(17) 0.036(2) 0.0092(12) 0.0071(15) 0.0024(11)
O2 0.0190(9) 0.0349(13) 0.0311(15) 0.0075(10) 0.0048(10) -0.0004(8)
C3 0.021(2) 0.0329(19) 0.036(2) 0.0040(13) 0.0060(13) -0.0051(14)
C4 0.018(2) 0.031(2) 0.0247(16) 0.0059(13) -0.0035(13) -0.0014(13)
C5 0.0462(16) 0.0336(13) 0.0553(18) 0.0054(11) 0.0132(13) 0.0004(11)
C6 0.0363(14) 0.0480(18) 0.0297(13) 0.0066(11) 0.0017(10) -0.0118(11)
C7 0.047(2) 0.051(2) 0.0367(19) -0.0044(15) -0.0088(15) -0.0158(16)
C8 0.0246(16) 0.0524(18) 0.0530(18) 0.0108(14) 0.0139(13) -0.0009(14)
O1A 0.023(5) 0.037(7) 0.021(7) -0.001(4) 0.001(5) -0.009(4)
O2A 0.023(5) 0.035(6) 0.033(7) 0.010(5) 0.002(4) -0.004(4)
C3A 0.013(6) 0.032(6) 0.025(6) 0.007(4) -0.006(5) 0.002(4)
C4A 0.017(6) 0.027(6) 0.042(8) 0.014(4) 0.008(4) 0.002(4)
C5A 0.036(6) 0.032(5) 0.061(7) -0.008(5) 0.014(5) -0.004(4)
C6A 0.044(6) 0.048(8) 0.038(5) 0.018(5) 0.007(4) -0.003(5)
C7A 0.027(7) 0.052(8) 0.053(9) 0.026(6) -0.009(6) -0.012(5)
C8A 0.038(8) 0.043(7) 0.071(9) 0.016(6) 0.033(7) 0.002(6)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C27 1.8757(17) . ?
Si1 C21 1.8816(18) . ?
Si1 C15 1.8846(18) . ?
Si1 C1 1.8859(18) . ?
O3 B2 1.359(2) . ?
O3 C9 1.465(2) . ?
O4 B2 1.373(2) . ?
O4 C10 1.464(2) . ?
C1 C2 1.353(3) . ?
C1 B1 1.569(3) . ?
C2 B2 1.560(3) . ?
C2 H2 0.9500 . ?
C9 C12 1.518(3) . ?
C9 C11 1.519(3) . ?
C9 C10 1.559(3) . ?
C10 C14 1.517(3) . ?
C10 C13 1.523(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.392(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.397(3) . ?
C21 C22 1.404(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.401(3) . ?
C27 C32 1.403(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
B1 O2A 1.315(15) . ?
B1 O1A 1.36(3) . ?
B1 O1 1.366(5) . ?
B1 O2 1.375(4) . ?
O1 C3 1.470(7) . ?
O2 C4 1.443(7) . ?
C3 C6 1.519(7) . ?
C3 C5 1.521(6) . ?
C3 C4 1.569(6) . ?
C4 C7 1.509(7) . ?
C4 C8 1.516(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1A C3A 1.45(4) . ?
O2A C4A 1.60(3) . ?
C3A C4A 1.45(3) . ?
C3A C6A 1.46(3) . ?
C3A C5A 1.56(3) . ?
C4A C8A 1.52(4) . ?
C4A C7A 1.61(4) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 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
C27 Si1 C21 112.45(8) . . ?
C27 Si1 C15 108.02(8) . . ?
C21 Si1 C15 106.06(8) . . ?
C27 Si1 C1 109.22(8) . . ?
C21 Si1 C1 111.93(8) . . ?
C15 Si1 C1 109.00(8) . . ?
B2 O3 C9 106.66(14) . . ?
B2 O4 C10 106.22(14) . . ?
C2 C1 B1 122.77(16) . . ?
C2 C1 Si1 117.81(13) . . ?
B1 C1 Si1 119.41(13) . . ?
C1 C2 B2 125.32(16) . . ?
C1 C2 H2 117.3 . . ?
B2 C2 H2 117.3 . . ?
O3 C9 C12 106.47(16) . . ?
O3 C9 C11 109.24(15) . . ?
C12 C9 C11 110.72(17) . . ?
O3 C9 C10 101.80(14) . . ?
C12 C9 C10 113.45(17) . . ?
C11 C9 C10 114.42(17) . . ?
O4 C10 C14 108.98(17) . . ?
O4 C10 C13 106.17(17) . . ?
C14 C10 C13 110.5(2) . . ?
O4 C10 C9 102.26(14) . . ?
C14 C10 C9 114.99(19) . . ?
C13 C10 C9 113.19(17) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.56(17) . . ?
C20 C15 Si1 122.16(14) . . ?
C16 C15 Si1 120.25(14) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.08(18) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C26 C21 C22 117.71(17) . . ?
C26 C21 Si1 122.06(14) . . ?
C22 C21 Si1 119.35(14) . . ?
C23 C22 C21 121.10(19) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.92(19) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.04(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.04(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.03(18) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 117.58(17) . . ?
C28 C27 Si1 121.14(14) . . ?
C32 C27 Si1 121.13(14) . . ?
C29 C28 C27 121.66(19) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.89(18) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.57(19) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.67(19) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
O2A B1 O1A 119.1(11) . . ?
O1 B1 O2 112.4(3) . . ?
O2A B1 C1 121.7(6) . . ?
O1A B1 C1 118.2(10) . . ?
O1 B1 C1 123.1(3) . . ?
O2 B1 C1 124.3(2) . . ?
O3 B2 O4 113.90(17) . . ?
O3 B2 C2 124.63(17) . . ?
O4 B2 C2 121.45(16) . . ?
B1 O1 C3 107.9(4) . . ?
B1 O2 C4 108.5(3) . . ?
O1 C3 C6 105.6(4) . . ?
O1 C3 C5 108.7(3) . . ?
C6 C3 C5 110.0(4) . . ?
O1 C3 C4 102.1(5) . . ?
C6 C3 C4 114.0(3) . . ?
C5 C3 C4 115.6(5) . . ?
O2 C4 C7 106.9(4) . . ?
O2 C4 C8 109.8(4) . . ?
C7 C4 C8 110.0(4) . . ?
O2 C4 C3 102.8(4) . . ?
C7 C4 C3 113.6(5) . . ?
C8 C4 C3 113.2(4) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B1 O1A C3A 105.3(17) . . ?
B1 O2A C4A 99.6(13) . . ?
C4A C3A O1A 105(2) . . ?
C4A C3A C6A 114(2) . . ?
O1A C3A C6A 111(2) . . ?
C4A C3A C5A 111(2) . . ?
O1A C3A C5A 106.5(18) . . ?
C6A C3A C5A 110.0(19) . . ?
C3A C4A C8A 120(3) . . ?
C3A C4A O2A 104(2) . . ?
C8A C4A O2A 102.6(19) . . ?
C3A C4A C7A 120(3) . . ?
C8A C4A C7A 106(2) . . ?
O2A C4A C7A 100.9(19) . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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
C27 Si1 C1 C2 96.87(15) . . . . ?
C21 Si1 C1 C2 -137.94(14) . . . . ?
C15 Si1 C1 C2 -20.93(16) . . . . ?
C27 Si1 C1 B1 -81.50(15) . . . . ?
C21 Si1 C1 B1 43.70(16) . . . . ?
C15 Si1 C1 B1 160.70(13) . . . . ?
B1 C1 C2 B2 2.0(3) . . . . ?
Si1 C1 C2 B2 -176.28(14) . . . . ?
B2 O3 C9 C12 -93.97(18) . . . . ?
B2 O3 C9 C11 146.43(17) . . . . ?
B2 O3 C9 C10 25.09(19) . . . . ?
B2 O4 C10 C14 146.1(2) . . . . ?
B2 O4 C10 C13 -94.85(18) . . . . ?
B2 O4 C10 C9 24.00(19) . . . . ?
O3 C9 C10 O4 -29.61(18) . . . . ?
C12 C9 C10 O4 84.37(19) . . . . ?
C11 C9 C10 O4 -147.29(16) . . . . ?
O3 C9 C10 C14 -147.55(18) . . . . ?
C12 C9 C10 C14 -33.6(3) . . . . ?
C11 C9 C10 C14 94.8(2) . . . . ?
O3 C9 C10 C13 84.2(2) . . . . ?
C12 C9 C10 C13 -161.86(19) . . . . ?
C11 C9 C10 C13 -33.5(2) . . . . ?
C27 Si1 C15 C20 -25.57(18) . . . . ?
C21 Si1 C15 C20 -146.34(16) . . . . ?
C1 Si1 C15 C20 92.98(17) . . . . ?
C27 Si1 C15 C16 156.48(16) . . . . ?
C21 Si1 C15 C16 35.71(18) . . . . ?
C1 Si1 C15 C16 -84.96(17) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
Si1 C15 C16 C17 177.35(19) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
Si1 C15 C20 C19 -177.29(17) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C27 Si1 C21 C26 -21.92(17) . . . . ?
C15 Si1 C21 C26 95.94(16) . . . . ?
C1 Si1 C21 C26 -145.30(14) . . . . ?
C27 Si1 C21 C22 169.08(14) . . . . ?
C15 Si1 C21 C22 -73.07(16) . . . . ?
C1 Si1 C21 C22 45.69(16) . . . . ?
C26 C21 C22 C23 -4.0(3) . . . . ?
Si1 C21 C22 C23 165.52(15) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C23 C24 C25 C26 -3.0(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C22 C21 C26 C25 3.2(3) . . . . ?
Si1 C21 C26 C25 -166.01(14) . . . . ?
C21 Si1 C27 C28 64.41(18) . . . . ?
C15 Si1 C27 C28 -52.28(18) . . . . ?
C1 Si1 C27 C28 -170.70(15) . . . . ?
C21 Si1 C27 C32 -120.00(15) . . . . ?
C15 Si1 C27 C32 123.31(15) . . . . ?
C1 Si1 C27 C32 4.89(18) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
Si1 C27 C28 C29 176.12(17) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C27 -1.3(3) . . . . ?
C28 C27 C32 C31 1.0(3) . . . . ?
Si1 C27 C32 C31 -174.73(15) . . . . ?
C2 C1 B1 O2A -103.5(8) . . . . ?
Si1 C1 B1 O2A 74.7(8) . . . . ?
C2 C1 B1 O1A 88.2(9) . . . . ?
Si1 C1 B1 O1A -93.5(9) . . . . ?
C2 C1 B1 O1 107.8(3) . . . . ?
Si1 C1 B1 O1 -73.9(3) . . . . ?
C2 C1 B1 O2 -75.9(3) . . . . ?
Si1 C1 B1 O2 102.4(2) . . . . ?
C9 O3 B2 O4 -11.2(2) . . . . ?
C9 O3 B2 C2 167.52(17) . . . . ?
C10 O4 B2 O3 -9.2(2) . . . . ?
C10 O4 B2 C2 171.99(17) . . . . ?
C1 C2 B2 O3 -12.8(3) . . . . ?
C1 C2 B2 O4 165.81(18) . . . . ?
O2 B1 O1 C3 9.0(4) . . . . ?
C1 B1 O1 C3 -174.4(3) . . . . ?
O1 B1 O2 C4 8.3(4) . . . . ?
C1 B1 O2 C4 -168.3(3) . . . . ?
B1 O1 C3 C6 98.8(4) . . . . ?
B1 O1 C3 C5 -143.2(4) . . . . ?
B1 O1 C3 C4 -20.6(5) . . . . ?
B1 O2 C4 C7 99.5(4) . . . . ?
B1 O2 C4 C8 -141.2(3) . . . . ?
B1 O2 C4 C3 -20.4(5) . . . . ?
O1 C3 C4 O2 24.5(5) . . . . ?
C6 C3 C4 O2 -88.8(5) . . . . ?
C5 C3 C4 O2 142.3(4) . . . . ?
O1 C3 C4 C7 -90.7(5) . . . . ?
C6 C3 C4 C7 156.0(5) . . . . ?
C5 C3 C4 C7 27.2(7) . . . . ?
O1 C3 C4 C8 142.9(5) . . . . ?
C6 C3 C4 C8 29.6(7) . . . . ?
C5 C3 C4 C8 -99.2(5) . . . . ?
O2A B1 O1A C3A -5(2) . . . . ?
C1 B1 O1A C3A 163.2(13) . . . . ?
O1A B1 O2A C4A -11.1(19) . . . . ?
C1 B1 O2A C4A -179.2(13) . . . . ?
B1 O1A C3A C4A 21(3) . . . . ?
B1 O1A C3A C6A 143.7(16) . . . . ?
B1 O1A C3A C5A -96.5(19) . . . . ?
O1A C3A C4A C8A 87(3) . . . . ?
C6A C3A C4A C8A -34(3) . . . . ?
C5A C3A C4A C8A -159(2) . . . . ?
O1A C3A C4A O2A -27(3) . . . . ?
C6A C3A C4A O2A -148(2) . . . . ?
C5A C3A C4A O2A 88(3) . . . . ?
O1A C3A C4A C7A -139(2) . . . . ?
C6A C3A C4A C7A 100(3) . . . . ?
C5A C3A C4A C7A -24(3) . . . . ?
B1 O2A C4A C3A 23(3) . . . . ?
B1 O2A C4A C8A -102.3(17) . . . . ?
B1 O2A C4A C7A 148.3(17) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.030

_shelx_res_file                  
;
TITL DATA.res in Cc
    DATA.res
    created by SHELXL-2018/3 at 11:49:13 on 15-Mar-2021
REM Old TITL MK_135-izol3 in Cc
REM SHELXT solution in Cc: R1 0.099, Rweak 0.037, Alpha 0.009
REM <I/s> 1.437 for 111 systematic absences, Orientation as input
REM Flack x = 0.270 ( 0.005 ) from 2579 Parsons' quotients
REM Formula found by SHELXT: C32 B2 O4 Si
CELL 1.54184 10.114042 16.906058 18.293314 90 102.387 90
ZERR 4 0.000089 0.000139 0.000164 0 0.0009 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H B O Si
UNIT 128 160 8 16 4
RIGU 0.002 0.002 O1A > C8A

L.S. 10
PLAN  7
SIZE 0.4 0.3 0.28
TEMP -143.15
BOND $H
CONF
list 4
fmap 2 53
acta

WGHT    0.052100    0.534600
FVAR       5.91929   0.81632
SI1   5    0.470001    0.277012    0.571329    11.00000    0.01738    0.02947 =
         0.01959   -0.00009    0.00342    0.00119
O3    4    0.604981    0.194393    0.335261    11.00000    0.03332    0.02863 =
         0.02866   -0.00477    0.01414   -0.00353
O4    4    0.527267    0.072132    0.359833    11.00000    0.03997    0.02868 =
         0.02644   -0.00143    0.01517   -0.00245
C1    1    0.531064    0.253216    0.483404    11.00000    0.01754    0.03302 =
         0.02065    0.00080    0.00376    0.00145
C2    1    0.495790    0.182501    0.450362    11.00000    0.02364    0.03247 =
         0.02471    0.00081    0.00847   -0.00170
AFIX  43
H2    2    0.437408    0.149814    0.471552    11.00000   -1.20000
AFIX   0
C9    1    0.658983    0.138791    0.287639    11.00000    0.03351    0.02952 =
         0.02885   -0.00094    0.01469    0.00166
C10   1    0.564098    0.065961    0.286909    11.00000    0.04767    0.02963 =
         0.02739   -0.00296    0.01822   -0.00484
C11   1    0.652022    0.176170    0.211386    11.00000    0.04336    0.03510 =
         0.03173    0.00406    0.01947    0.00249
AFIX 137
H11A  2    0.559590    0.194622    0.191060    11.00000   -1.50000
H11B  2    0.677398    0.136914    0.177436    11.00000   -1.50000
H11C  2    0.714586    0.221085    0.216471    11.00000   -1.50000
AFIX   0
C12   1    0.804823    0.122836    0.326590    11.00000    0.03546    0.05740 =
         0.03981    0.00362    0.01479    0.00633
AFIX 137
H12A  2    0.853322    0.173132    0.337184    11.00000   -1.50000
H12B  2    0.848467    0.090442    0.294108    11.00000   -1.50000
H12C  2    0.806812    0.094638    0.373619    11.00000   -1.50000
AFIX   0
C13   1    0.432272    0.072444    0.228518    11.00000    0.05592    0.05823 =
         0.02903   -0.00800    0.00841   -0.02545
AFIX 137
H13A  2    0.369461    0.031217    0.237430    11.00000   -1.50000
H13B  2    0.450758    0.065710    0.178446    11.00000   -1.50000
H13C  2    0.391775    0.124577    0.232105    11.00000   -1.50000
AFIX   0
C14   1    0.630269   -0.013743    0.281458    11.00000    0.09193    0.03003 =
         0.05627   -0.00248    0.04813    0.00154
AFIX 137
H14A  2    0.704516   -0.021262    0.325108    11.00000   -1.50000
H14B  2    0.665927   -0.015633    0.235727    11.00000   -1.50000
H14C  2    0.563103   -0.055815    0.280020    11.00000   -1.50000
AFIX   0
C15   1    0.319256    0.212896    0.575270    11.00000    0.02189    0.03309 =
         0.02218   -0.00022    0.00676   -0.00019
C16   1    0.189811    0.236010    0.538376    11.00000    0.02287    0.04155 =
         0.04033    0.00837    0.00418   -0.00040
AFIX  43
H16   2    0.178155    0.285424    0.513081    11.00000   -1.20000
AFIX   0
C17   1    0.077371    0.188511    0.537700    11.00000    0.02234    0.05805 =
         0.05486    0.00918    0.00343   -0.00483
AFIX  43
H17   2   -0.009924    0.205411    0.512155    11.00000   -1.20000
AFIX   0
C18   1    0.093304    0.116558    0.574404    11.00000    0.03259    0.05990 =
         0.04853    0.01098    0.01112   -0.01497
AFIX  43
H18   2    0.016920    0.083649    0.573740    11.00000   -1.20000
AFIX   0
C19   1    0.219628    0.092552    0.611889    11.00000    0.04220    0.04431 =
         0.04131    0.01382    0.00922   -0.00760
AFIX  43
H19   2    0.230301    0.043286    0.637458    11.00000   -1.20000
AFIX   0
C20   1    0.332175    0.140503    0.612402    11.00000    0.02901    0.03812 =
         0.03222    0.00558    0.00533    0.00072
AFIX  43
H20   2    0.419008    0.123460    0.638515    11.00000   -1.20000
AFIX   0
C21   1    0.409528    0.382211    0.571986    11.00000    0.02032    0.03049 =
         0.02598    0.00116    0.00766    0.00011
C22   1    0.324354    0.413299    0.507571    11.00000    0.02753    0.03401 =
         0.02832    0.00104    0.00440    0.00062
AFIX  43
H22   2    0.314983    0.386033    0.461334    11.00000   -1.20000
AFIX   0
C23   1    0.253442    0.483380    0.510326    11.00000    0.02580    0.03408 =
         0.04339    0.00772    0.00460    0.00189
AFIX  43
H23   2    0.194763    0.503032    0.466448    11.00000   -1.20000
AFIX   0
C24   1    0.268506    0.524434    0.577094    11.00000    0.03011    0.02698 =
         0.05477    0.00084    0.01788    0.00012
AFIX  43
H24   2    0.217703    0.571276    0.579450    11.00000   -1.20000
AFIX   0
C25   1    0.357371    0.497323    0.640293    11.00000    0.03731    0.03028 =
         0.03937   -0.00592    0.01782   -0.00728
AFIX  43
H25   2    0.370888    0.526878    0.685458    11.00000   -1.20000
AFIX   0
C26   1    0.427293    0.426546    0.637823    11.00000    0.02773    0.03188 =
         0.02819    0.00028    0.00831   -0.00410
AFIX  43
H26   2    0.487920    0.408227    0.681598    11.00000   -1.20000
AFIX   0
C27   1    0.607322    0.253267    0.654942    11.00000    0.02141    0.02936 =
         0.02304   -0.00032    0.00010    0.00041
C28   1    0.582587    0.254479    0.727390    11.00000    0.02880    0.04278 =
         0.02526    0.00128    0.00347    0.00244
AFIX  43
H28   2    0.496245    0.270758    0.734373    11.00000   -1.20000
AFIX   0
C29   1    0.680995    0.232506    0.789212    11.00000    0.04072    0.04580 =
         0.02455    0.00301   -0.00019   -0.00328
AFIX  43
H29   2    0.662665    0.235016    0.837965    11.00000   -1.20000
AFIX   0
C30   1    0.806731    0.206765    0.779384    11.00000    0.03063    0.03689 =
         0.03610    0.00645   -0.00908   -0.00302
AFIX  43
H30   2    0.873955    0.190607    0.821358    11.00000   -1.20000
AFIX   0
C31   1    0.833522    0.204758    0.708731    11.00000    0.02171    0.03530 =
         0.04217    0.00162   -0.00350    0.00041
AFIX  43
H31   2    0.919383    0.187089    0.702169    11.00000   -1.20000
AFIX   0
C32   1    0.735714    0.228438    0.646722    11.00000    0.02130    0.03121 =
         0.03014   -0.00153    0.00231   -0.00094
AFIX  43
H32   2    0.756210    0.227755    0.598419    11.00000   -1.20000
AFIX   0
B1    3    0.622899    0.314219    0.452828    11.00000    0.02198    0.03152 =
         0.02158   -0.00117    0.00460    0.00003
B2    3    0.543157    0.150241    0.380295    11.00000    0.02444    0.03013 =
         0.02421   -0.00027    0.00500    0.00058
PART 1
O1    4    0.574585    0.383101    0.418021    21.00000    0.01984    0.03477 =
         0.03629    0.00915    0.00709    0.00240
O2    4    0.760828    0.306989    0.461430    21.00000    0.01901    0.03493 =
         0.03114    0.00749    0.00485   -0.00044
C3    1    0.685397    0.420895    0.390500    21.00000    0.02139    0.03287 =
         0.03614    0.00396    0.00596   -0.00508
C4    1    0.813561    0.380856    0.440266    21.00000    0.01780    0.03076 =
         0.02468    0.00585   -0.00353   -0.00140
C5    1    0.675369    0.510039    0.399311    21.00000    0.04622    0.03362 =
         0.05530    0.00536    0.01317    0.00041
AFIX 137
H5A   2    0.591532    0.529274    0.366911    21.00000   -1.50000
H5B   2    0.753161    0.535604    0.385151    21.00000   -1.50000
H5C   2    0.674952    0.522660    0.451548    21.00000   -1.50000
AFIX   0
C6    1    0.662097    0.399449    0.308071    21.00000    0.03630    0.04802 =
         0.02971    0.00657    0.00171   -0.01178
AFIX 137
H6A   2    0.666391    0.341871    0.302836    21.00000   -1.50000
H6B   2    0.732094    0.424222    0.286091    21.00000   -1.50000
H6C   2    0.572777    0.418422    0.282117    21.00000   -1.50000
AFIX   0
C7    1    0.870078    0.425201    0.511727    21.00000    0.04721    0.05133 =
         0.03670   -0.00436   -0.00875   -0.01583
AFIX 137
H7A   2    0.912671    0.474294    0.499972    21.00000   -1.50000
H7B   2    0.937644    0.392307    0.544529    21.00000   -1.50000
H7C   2    0.796624    0.437801    0.537087    21.00000   -1.50000
AFIX   0
C8    1    0.924891    0.364916    0.398333    21.00000    0.02457    0.05243 =
         0.05297    0.01081    0.01390   -0.00093
AFIX 137
H8A   2    0.890397    0.330081    0.355686    21.00000   -1.50000
H8B   2    1.001464    0.339369    0.431963    21.00000   -1.50000
H8C   2    0.954759    0.414996    0.380249    21.00000   -1.50000
AFIX   0
PART 0
PART 2
O1A   4    0.562029    0.367347    0.400443   -21.00000    0.02347    0.03746 =
         0.02105   -0.00052    0.00062   -0.00934
O2A   4    0.751121    0.323965    0.485074   -21.00000    0.02276    0.03525 =
         0.03285    0.01000    0.00222   -0.00437
C3A   1    0.662092    0.428715    0.400079   -21.00000    0.01335    0.03200 =
         0.02451    0.00707   -0.00560    0.00202
C4A   1    0.790078    0.391509    0.432551   -21.00000    0.01697    0.02702 =
         0.04246    0.01408    0.00783    0.00219
C5A   1    0.629732    0.496067    0.451469   -21.00000    0.03611    0.03154 =
         0.06091   -0.00794    0.01431   -0.00367
AFIX 137
H5AA  2    0.540021    0.517968    0.430182   -21.00000   -1.50000
H5AB  2    0.697975    0.537871    0.455173   -21.00000   -1.50000
H5AC  2    0.630812    0.474798    0.501428   -21.00000   -1.50000
AFIX   0
C6A   1    0.654867    0.458864    0.324582   -21.00000    0.04387    0.04819 =
         0.03798    0.01829    0.00748   -0.00329
AFIX 137
H6AA  2    0.674293    0.415939    0.292446   -21.00000   -1.50000
H6AB  2    0.721551    0.501228    0.326140   -21.00000   -1.50000
H6AC  2    0.563904    0.479674    0.304457   -21.00000   -1.50000
AFIX   0
C7A   1    0.903538    0.439257    0.491255   -21.00000    0.02749    0.05228 =
         0.05276    0.02575   -0.00903   -0.01159
AFIX 137
H7AA  2    0.949280    0.476773    0.464158   -21.00000   -1.50000
H7AB  2    0.969920    0.401917    0.518980   -21.00000   -1.50000
H7AC  2    0.860466    0.468138    0.526352   -21.00000   -1.50000
AFIX   0
C8A   1    0.865515    0.345829    0.382781   -21.00000    0.03812    0.04323 =
         0.07097    0.01583    0.03327    0.00243
AFIX 137
H8AA  2    0.802015    0.311503    0.349025   -21.00000   -1.50000
H8AB  2    0.936206    0.313457    0.413916   -21.00000   -1.50000
H8AC  2    0.907011    0.383043    0.353279   -21.00000   -1.50000
AFIX   0
HKLF 4




REM  DATA.res in Cc
REM wR2 = 0.0762, GooF = S = 1.077, Restrained GooF = 1.074 for all data
REM R1 = 0.0273 for 5799 Fo > 4sig(Fo) and 0.0274 for all 5832 data
REM 437 parameters refined using 59 restraints

END

WGHT      0.0521      0.5346

REM Highest difference peak  0.243,  deepest hole -0.164,  1-sigma level  0.030
Q1    1   0.4962  0.2619  0.5221  11.00000  0.05    0.24
Q2    1   0.4569  0.3401  0.5654  11.00000  0.05    0.22
Q3    1   0.5274  0.1638  0.4169  11.00000  0.05    0.17
Q4    1   0.3890  0.2413  0.5737  11.00000  0.05    0.17
Q5    1   0.4183  0.2425  0.5981  11.00000  0.05    0.17
Q6    1   0.5746  0.2816  0.4682  11.00000  0.05    0.17
Q7    1   0.5445  0.2569  0.6205  11.00000  0.05    0.15
;
_shelx_res_checksum              2326

_shelx_hkl_file                  
;
 -12   0  -2 1108.46 92.0014  14
 -12   0  -1 23.7469 36.3152  14
 -12   0   0 16113.7 366.504  14
 -12   0   1 26.5819 42.5740  14
 -12   0   1 4.85892 42.1660  32
 -12   0   2 3738.17 182.017  14
 -12   0   2 3821.77 195.031  32
 -12   0   3 0.20634 43.0613  14
 -12   0   3-37.6674 53.2512  32
 -12   0   4 1208.80 100.685  14
 -12   0   4 1388.41 129.440  32
 -12   0   5-101.479 67.7925  32
 -12   0   6 14938.0 393.877  32
 -12   0   7-29.6876 48.2014  32
 -12   0   8 6903.96 253.100  32
 -12   0   9-59.2850 38.8825  32
 -12   0  10 22300.9 379.399  32
 -12   0  10 25816.7 399.740  22
 -12   0  11-9.98283 29.5835  22
 -12   0  12 2521.98 112.532  22
 -12   2  -2 352.927 55.5203  14
 -12  -2  -2 286.253 51.5050  14
 -12  -2  -1 4390.15 182.677  14
 -12   2  -1 4081.06 176.178  14
 -12  -2   0 4659.60 196.106  14
 -12   2   0 4381.33 190.276  14
 -12   2   1 232.997 58.9229  14
 -12  -2   1 286.133 62.8706  32
 -12  -2   2 29031.2 493.227  14
 -12   2   2 27357.8 469.063  14
 -12   2   2 27915.8 491.737  32
 -12  -2   2 29040.4 515.775  32
 -12   2   3 2614.88 143.666  14
 -12  -2   3 2770.10 153.810  14
 -12   2   3 2779.02 168.874  32
 -12  -2   3 2815.10 171.929  32
 -12   2   4 20488.9 451.424  32
 -12  -2   4 21453.5 462.922  32
 -12  -2   5 4782.16 223.592  32
 -12   2   5 4460.33 216.644  32
 -12   2   6 20485.1 454.670  32
 -12  -2   6 20820.4 452.236  32
 -12   2   7 2750.86 166.553  32
 -12  -2   7 2779.12 163.578  32
 -12   2   8 2973.77 167.608  32
 -12  -2   8 2967.48 160.463  32
 -12  -2   9 8016.63 240.887  32
 -12   2   9 8374.36 261.049  32
 -12   2  10 3053.27 145.125  32
 -12  -2  10 3524.77 148.915  22
 -12  -2  11 796.483 71.4987  22
 -12   2  11 661.104 62.6850  22
 -12   4  -1 7381.14 212.010  14
 -12  -4  -1 8434.51 230.777  14
 -12  -4   0 11111.9 280.014  14
 -12  -4   0 10549.5 261.046  32
 -12  -4   1 15509.8 340.839  14
 -12  -4   1 15296.2 338.400  32
 -12  -4   2 13459.2 319.321  14
 -12  -4   2 13981.7 339.085  32
 -12  -4   3 11002.8 283.684  14
 -12   4   3 11029.7 297.921  32
 -12   4   4 8199.20 267.374  32
 -12  -4   4 8789.34 280.077  32
 -12   4   5 825.348 96.1783  32
 -12  -4   5 980.130 101.410  32
 -12   4   5 661.082 76.7960  39
 -12  -4   6 996.895 99.3829  32
 -12   4   6 849.908 96.2215  32
 -12   4   6 696.774 74.2882  39
 -12  -4   7 1519.86 115.465  32
 -12   4   7 1724.80 127.948  32
 -12  -4   8 10670.8 267.903  32
 -12   4   8 11088.8 299.939  32
 -12   4   9 1526.06 107.914  32
 -12   4  10 6703.29 199.631  32
 -12  -6   1 4149.56 154.822  32
 -12   6   1 3955.42 156.975  39
 -12   6   2 8154.15 232.632  39
 -12   6   3 4811.05 183.080  39
 -12   6   4 5292.42 190.590  39
 -12   6   4 5400.80 184.584  32
 -12  -6   5 4270.64 170.127  32
 -12   6   5 4259.93 170.781  32
 -12  -6   6 2922.55 136.234  32
 -12   6   6 2898.72 143.965  32
 -12   6   7 8717.73 241.885  32
 -12   6   8 2209.41 118.900  32
 -11  -1  -6 13543.4 310.962  14
 -11   1  -6 13832.1 321.525  14
 -11   1  -5 1788.84 136.632  14
 -11  -1  -5 1907.64 136.963  14
 -11  -1  -4 6649.43 269.025  14
 -11   1  -4 6106.29 260.497  14
 -11   1  -3 2363.14 177.443  14
 -11  -1  -3 2311.95 172.247  14
 -11   1  -2 6599.81 300.348  14
 -11  -1  -2 6688.17 298.922  14
 -11  -1  -1 1574.25 156.366  14
 -11   1  -1 1977.74 174.649  14
 -11  -1   0 2041.36 181.222  14
 -11   1   0 2050.68 178.744  14
 -11   1   0 1834.22 161.338  32
 -11   1   1 5722.31 292.507  14
 -11  -1   1 5421.47 287.869  14
 -11   1   1 5087.83 272.472  32
 -11   1   2 10754.4 395.722  14
 -11  -1   2 10778.2 401.503  14
 -11   1   2 10605.3 398.822  32
 -11  -1   3 6660.83 311.101  14
 -11   1   3 6562.88 306.227  14
 -11   1   3 6433.17 320.967  32
 -11   1   4 2092.48 171.618  14
 -11  -1   4 2126.41 174.571  14
 -11   1   4 1872.41 181.032  32
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   1   5  -1 652082. 2559.70   3
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   1  -5   0 307950. 2150.53   7
   1  -5   1 139687. 1081.81   4
   1   5   1 139375. 1438.90   6
   1   5   2 435512. 2702.75   6
   1  -5   2 433380. 2818.63   5
   1   5   3 17649.4 583.197   6
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   1   5   6 88296.7 1535.68   6
   1  -5   6 87619.4 1386.33   5
   1   5   7 10202.9 555.571   6
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   1   5   8 27158.0 949.283   6
   1   5   9 8060.81 546.280   6
   1   5  10 70552.9 1687.11   6
   1   5  11 22581.9 1030.28   3
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   1   5  13 56039.9 1745.26   3
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   1   9   1 103915. 1581.41   1
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   1 -11  -8 98892.6 2457.65   5
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   1 -11   5 5432.92 525.646   7
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   1 -11   5 5417.53 502.845   5
   1 -11   6 82808.3 2066.89   7
   1  11   6 80091.5 1991.52   3
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   1  11   7 5915.03 580.390   6
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   1  11   8 30108.2 1310.82   3
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   1  11   8 29659.0 679.341  38
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   1  11   9 30286.9 1346.42   3
   1  11   9 28963.7 1348.45   6
   1  11   9 29228.8 678.878  38
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   1  11  10 47567.1 880.417  38
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   1  11  13 25178.5 629.322  38
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   2   6  12 41337.6 1517.73   6
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   2   6  17 94.0568 75.1386  38
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   2  -8 -12 36642.0 853.052  10
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   2   8 -10 78675.8 1831.50   8
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   2 -14  -8 5199.26 327.762  29
   2  14  -8 5552.94 349.873  27
   2 -14  -8 5282.36 331.033  36
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   2  16   1 22648.5 626.371  27
   2 -16   1 24280.3 627.949  29
   2  16   2 740.439 145.517  16
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   2 -18 -10 34136.1 565.204  19
   2 -18  -9 377.224 78.2167  13
   2 -18  -9 318.301 68.4546  10
   2 -18  -9 192.689 69.3769  31
   2  18  -9 264.022 77.0224  27
   2 -18  -9 243.386 81.0376  19
   2 -18  -8 10361.0 348.939  13
   2 -18  -8 9542.85 321.417  10
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   2  18  -8 10091.9 361.000  27
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   2  18  -6 13550.7 446.580  27
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   2 -18  -5 6764.29 297.732  10
   2 -18  -5 6977.26 320.036  13
   2 -18  -5 6975.66 319.060  31
   2 -18  -5 6372.68 289.435  36
   2  18  -5 6692.59 321.679  27
   2 -18  -4 6549.72 315.874  13
   2 -18  -4 6320.09 293.649  10
   2 -18  -4 6090.71 281.471  36
   2  18  -4 6297.68 314.247  27
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   2  18  -3 3839.62 249.841  27
   2 -18  -2 9577.27 363.054  10
   2 -18  -2 8883.72 332.808  36
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   2 -18   0 9742.57 363.057  10
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   2 -18   2 11136.8 343.349  23
   2 -18   3 431.401 80.9154  23
   2 -18   4 22693.7 477.222  23
   2 -20  -7 144.529 37.7258  13
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   2 -20  -5 588.258 73.5149  31
   2 -20  -5 538.613 69.6113  19
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   2 -20  -3 2956.05 138.738  10
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   3   1 -22 7187.72 231.310   9
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   3   1 -21 11638.8 342.260   9
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   3   1 -20 741.612 113.217   9
   3  -1 -20 624.540 103.490   9
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   3   1 -20 665.427 89.6831  25
   3   1 -20 666.647 101.441  18
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   3   1 -19 10613.3 394.653   9
   3  -1 -19 10344.9 394.408   9
   3  -1 -18 1260.67 154.741  13
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   3   1 -18 1169.71 157.009  37
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   3  -1 -18 1234.11 148.803  33
   3   1 -18 1176.34 144.106  25
   3   1 -18 1278.77 158.567   9
   3  -1 -18 1135.96 148.175   9
   3  -1 -17 12181.6 455.650  10
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   3   1 -17 11873.0 447.310   9
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   3   1 -17 11812.1 441.341  33
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   3  -1 -17 11775.2 449.988  33
   3  -1 -16 3139.79 241.120  10
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   3  -1 -16 3761.51 257.929  13
   3   1 -16 3618.36 265.620  37
   3   1 -16 3760.15 253.128  33
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   3  -1 -16 3550.19 251.738  33
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   3  -1 -15 38749.0 811.786  10
   3   1 -15 40295.0 801.763  13
   3  -1 -15 41865.5 822.909  13
   3  -1 -15 41791.7 1526.38   8
   3   1 -15 43781.4 1530.84   8
   3  -1 -15 41899.5 858.984  37
   3   1 -15 40472.7 807.515  33
   3   1 -15 42277.4 862.004  37
   3  -1 -15 42158.5 909.939  23
   3   1 -14 19355.9 540.411  13
   3  -1 -14 18203.8 541.225  10
   3  -1 -14 18378.3 535.793  13
   3  -1 -14 20203.6 1040.77   8
   3   1 -14 19459.5 990.587   8
   3  -1 -14 19777.7 575.726  37
   3   1 -14 19812.6 575.511  37
   3   1 -14 19278.2 553.296  30
   3  -1 -14 18725.0 531.337  30
   3   1 -14 19211.7 540.293  33
   3  -1 -14 20112.9 608.331  23
   3   1 -14 18893.0 587.149  23
   3  -1 -13 22462.7 981.403   4
   3   1 -13 22657.3 1031.21   8
   3  -1 -13 22001.9 1044.21   8
   3  -1 -12 22058.4 929.533   4
   3   1 -12 23242.7 990.965   8
   3   1 -12 20786.2 817.659   4
   3  -1 -12 22414.8 992.069   8
   3  -1 -11 1657.12 252.238   4
   3   1 -11 1689.61 231.271   4
   3   1 -11 2083.91 298.212   8
   3  -1 -11 1825.47 277.111   8
   3   1 -10 34111.8 947.477   4
   3   1 -10 34753.5 1088.41   8
   3  -1 -10 34461.3 1126.31   8
   3  -1 -10 35107.3 1054.89   4
   3  -1  -9 292510. 2875.59   4
   3   1  -9 293219. 2628.52   4
   3   1  -9 302447. 3041.52   8
   3  -1  -9 300156. 3141.73   8
   3  -1  -8 26359.6 817.903   4
   3   1  -8 27000.3 857.764   8
   3   1  -8 26778.7 753.512   4
   3  -1  -8 26466.3 875.660   8
   3  -1  -7 34599.3 889.095   4
   3   1  -7 33524.2 805.443   4
   3  -1  -7 35222.3 945.351   8
   3   1  -7 33381.5 893.326   8
   3  -1  -6 22225.1 681.091   4
   3   1  -6 21677.0 612.075   4
   3  -1  -6 23057.8 718.257   8
   3  -1  -6 22050.5 507.354   5
   3  -1  -5 23914.9 670.690   4
   3   1  -5 23747.0 655.070   8
   3   1  -5 23301.5 606.760   4
   3  -1  -5 23737.9 684.462   8
   3  -1  -5 25332.4 571.620   5
   3   1  -4 122744. 1364.43   8
   3  -1  -4 127584. 1480.58   4
   3  -1  -4 124270. 1442.27   8
   3  -1  -4 129695. 1344.84   5
   3   1  -4 127091. 1179.78   5
   3   1  -3 125590. 1254.10   8
   3  -1  -3 128675. 1429.85   4
   3  -1  -3 130071. 1407.71   5
   3   1  -3 127430. 1290.53   5
   3   1  -2 2969.65 170.902   8
   3  -1  -2 3265.80 234.366   5
   3   1  -2 3355.91 232.491   5
   3   1  -1 33542.1 482.451   8
   3  -1  -1 34063.9 774.910   5
   3   1  -1 33268.9 748.627   5
   3  -1   0 171593. 1808.56   5
   3   1   0 170072. 1778.56   5
   3  -1   1 479237. 3148.57   5
   3   1   1 475388. 3125.22   5
   3  -1   2 390498. 2965.55   5
   3   1   2 390539. 2969.72   5
   3  -1   3 570186. 3771.10   5
   3   1   3 569677. 3785.67   5
   3  -1   4 183182. 2230.00   5
   3   1   4 183954. 2247.00   5
   3  -1   5 158085. 2155.54   5
   3   1   5 159109. 2187.78   5
   3  -1   6 150403. 2198.82   5
   3  -1   7 59596.9 1446.36   5
   3   1  10 23709.1 997.301   6
   3  -1  11 31525.4 1164.52   6
   3   1  11 33266.5 1229.77   6
   3   1  12 55527.7 1628.70   6
   3   1  12 51041.1 853.570  38
   3   1  12 54257.1 931.443  21
   3  -1  12 52811.7 903.884  21
   3   1  13 5726.93 294.397  38
   3  -1  13 5570.53 299.191  21
   3   1  13 5047.53 293.776  21
   3   1  14 3678.36 234.210  38
   3   1  14 4036.67 272.095  21
   3  -1  14 4270.67 270.334  21
   3   1  15 47109.8 790.596  38
   3  -1  15 46688.2 829.686  21
   3   1  15 47504.0 877.543  21
   3  -1  16 2368.95 189.895  21
   3   1  16 2646.97 210.995  21
   3   1  17 6841.59 301.429  21
   3  -1  17 6262.83 277.671  21
   3  -1  18 185.841 64.0826  21
   3   1  18 41.1296 60.0149  21
   3   1  19 7074.96 238.053  21
   3   1  20 4162.34 141.502  21
   3  -3 -22 17620.5 340.090   9
   3   3 -22 17988.6 333.392  34
   3   3 -21 17803.8 398.892   9
   3  -3 -21 17917.2 411.533   9
   3   3 -21 17525.4 391.782  34
   3  -3 -21 18162.6 413.314  33
   3   3 -20 10120.4 339.504   9
   3  -3 -20 10492.7 358.735   9
   3  -3 -20 9887.17 347.851  33
   3   3 -20 9583.33 316.719  25
   3  -3 -19 13316.0 443.432  13
   3   3 -19 13155.9 417.397   9
   3  -3 -19 13788.2 448.235   9
   3   3 -19 12758.1 404.452  25
   3  -3 -19 12652.5 429.840  33
   3   3 -19 12721.9 381.059  18
   3  -3 -18 16738.0 528.430  10
   3  -3 -18 16516.9 522.643  13
   3   3 -18 16306.3 491.709   9
   3  -3 -18 16491.9 514.940   9
   3   3 -18 17246.8 512.610  33
   3  -3 -18 16932.7 527.385  33
   3   3 -18 16409.9 488.920  25
   3  -3 -18 16609.3 514.291  37
   3   3 -18 16545.8 457.561  18
   3  -3 -17 890.632 134.575  10
   3  -3 -17 876.517 131.416  13
   3   3 -17 729.477 121.733   9
   3   3 -17 947.678 145.552  37
   3  -3 -17 834.163 134.559  37
   3   3 -17 932.512 129.461  33
   3   3 -17 855.302 130.265  25
   3  -3 -17 1067.18 163.612  23
   3  -3 -16 15649.7 537.187  10
   3  -3 -16 16081.4 538.069  13
   3   3 -16 16674.3 517.386   9
   3  -3 -16 16270.1 532.481  37
   3   3 -16 16797.4 547.636  37
   3   3 -16 16737.9 520.613  33
   3  -3 -16 16798.7 584.916  23
   3  -3 -15 18525.8 567.704  13
   3  -3 -15 18368.7 578.788  10
   3   3 -15 18371.8 984.852   8
   3  -3 -15 16209.6 962.389   4
   3  -3 -15 18874.7 1052.47   8
   3   3 -15 17340.7 520.035   9
   3   3 -15 19141.0 580.000  37
   3  -3 -15 17521.9 551.109  37
   3   3 -15 17536.7 524.261  33
   3  -3 -15 19038.7 645.962  24
   3  -3 -15 18916.1 614.129  23
   3  -3 -14 13801.1 519.524  15
   3  -3 -14 14223.8 486.304  13
   3  -3 -14 13871.0 496.267  10
   3  -3 -14 15045.8 897.276   4
   3  -3 -14 13957.2 885.149   8
   3   3 -14 15506.4 883.229   8
   3  -3 -14 14896.4 496.910  37
   3   3 -14 14931.9 498.527  37
   3  -3 -14 14761.2 558.930  24
   3   3 -14 14507.2 473.505  33
   3  -3 -14 14870.2 529.942  23
   3   3 -13 53464.4 1574.08   8
   3  -3 -13 50565.4 1654.36   8
   3  -3 -12 10287.2 686.240   4
   3   3 -12 9920.41 650.514   8
   3  -3 -12 10421.3 722.225   8
   3   3 -11 23597.3 952.247   8
   3  -3 -11 23193.2 1027.19   8
   3  -3 -11 23211.2 978.365   4
   3  -3 -10 16465.3 780.599   4
   3   3 -10 17151.7 777.028   8
   3  -3 -10 17264.1 844.873   8
   3  -3  -9 44668.8 1217.50   4
   3   3  -9 43967.3 1184.91   8
   3  -3  -9 42045.8 1264.64   8
   3  -3  -8 199765. 2454.75   4
   3   3  -8 194889. 2320.88   8
   3  -3  -8 193150. 2559.85   8
   3   3  -7 135251. 1817.95   8
   3  -3  -7 138523. 1602.40   5
   3  -3  -6 107786. 1638.11   4
   3   3  -6 105779. 1514.29   8
   3   3  -5 55116.7 1009.33   8
   3  -3  -5 56670.9 1125.54   4
   3  -3  -5 55079.3 1018.99   5
   3   3  -4 235022. 1944.53   8
   3  -3  -4 226739. 2163.16   4
   3   3  -3 260202. 1866.44   8
   3  -3  -3 264652. 2221.36   4
   3   3  -2 223486. 1547.50   8
   3  -3  -2 227017. 2001.04   4
   3  -3  -2 220197. 1236.90   7
   3  -3  -2 230184. 2171.53   5
   3  -3  -1 150783. 1769.02   5
   3   3  -1 139394. 1100.06   8
   3  -3   0 102420. 1506.47   5
   3   3   0 94357.8 817.127   8
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   3  -3   2 18687.8 693.903   5
   3  -3   3 6449.75 420.617   5
   3  -3   4 11263.2 571.477   5
   3  -3   5 62642.4 1397.11   5
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   3   3   7 21323.0 859.696   6
   3  -3   7 22821.6 910.713   5
   3   3   8 104834. 1995.36   6
   3  -3   8 101273. 1986.47   5
   3   3   9 38005.1 1264.54   6
   3  -3   9 40413.0 1288.60   5
   3   3  10 2612.52 349.827   6
   3   3  11 48841.2 1541.51   6
   3   3  11 46286.8 815.952  38
   3   3  12 30138.1 1255.65   6
   3   3  12 30546.1 683.106  38
   3  -3  12 30787.3 652.179  21
   3   3  12 31225.9 720.325  21
   3   3  13 6937.12 615.686   6
   3   3  13 6997.36 332.994  38
   3   3  13 7447.14 363.804  21
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   3   3  14 24720.4 616.398  38
   3   3  14 25377.8 665.006  21
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   3   3  15 552.452 114.569  38
   3   3  15 387.730 111.430  21
   3   3  16 9776.50 358.389  38
   3   3  16 9592.90 388.614  21
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   3   3  17 1360.66 148.373  21
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   3   5 -17 36787.6 759.756  25
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   3   5 -15 19885.5 574.618  25
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   3  -5 -14 47377.2 1686.26   4
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   3   5 -14 48470.2 825.728   9
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   3   5 -14 50078.1 880.909  33
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   3  -5 -13 15445.7 533.031  10
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   3  -5 -13 15486.2 518.502  13
   3   5 -13 16630.5 887.358   8
   3  -5 -13 14863.5 911.741   4
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   3   5 -13 15958.0 481.462  33
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   3   5 -12 81313.8 1888.90   8
   3  -5 -12 78919.9 2003.45   4
   3  -5 -12 76607.5 2064.38   8
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   3   5 -11 957.907 201.910   8
   3  -5 -11 1330.30 255.402   4
   3  -5 -10 24433.3 1024.72   4
   3   5 -10 25731.9 968.309   8
   3  -5 -10 25052.2 1080.85   8
   3  -5  -9 27124.8 1026.77   4
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   3  -5  -9 24284.0 834.560   5
   3  -5  -8 135136. 2189.75   4
   3  -5  -8 129313. 1912.17   5
   3   5  -7 65273.4 1318.31   8
   3  -5  -7 66722.4 1459.96   4
   3  -5  -7 62539.8 1294.80   5
   3   5  -6 34060.6 902.548   8
   3  -5  -6 32795.9 978.896   4
   3  -5  -6 33233.4 937.642   5
   3  -5  -5 163034. 2080.50   4
   3  -5  -5 162064. 2049.44   5
   3   5  -5 157832. 1836.67   8
   3  -5  -4 297300. 2698.75   4
   3   5  -4 291535. 2361.05   8
   3  -5  -3 84662.4 1377.92   4
   3   5  -3 83633.6 749.459   3
   3   5  -3 85517.7 951.489   6
   3  -5  -3 86202.2 1505.91   5
   3   5  -3 82030.5 1173.05   8
   3  -5  -2 42899.6 939.435   4
   3  -5  -2 40638.7 768.610   7
   3   5  -2 43563.2 764.303   6
   3   5  -2 42007.8 793.772   8
   3  -5  -1 138762. 1451.98   7
   3  -5  -1 140551. 1959.78   5
   3   5  -1 143012. 1388.94   8
   3   5   0 81651.4 1236.60   6
   3  -5   0 82966.9 1511.99   5
   3   5   1 7982.19 411.498   6
   3  -5   1 7897.75 478.945   5
   3   5   2 66814.6 1257.70   6
   3  -5   2 61642.0 1361.37   5
   3   5   3 237289. 2500.17   6
   3  -5   3 233055. 2710.47   5
   3   5   4 240021. 2658.47   6
   3  -5   4 248854. 2900.09   5
   3   5   5 256614. 2896.38   6
   3  -5   5 256485. 3025.00   5
   3   5   6 53574.2 1385.35   6
   3  -5   6 51243.2 1391.66   5
   3   5   7 2718.04 334.239   6
   3  -5   7 2268.48 300.976   5
   3   5   8 28617.5 1111.88   6
   3  -5   8 28017.2 1084.45   5
   3   5   9 3896.21 434.682   6
   3   5  10 31277.6 1255.76   6
   3   5  10 28434.1 650.746  38
   3   5  11 21532.4 1083.36   6
   3   5  11 20701.1 569.455  38
   3   5  12 77263.7 2092.21   6
   3   5  12 79257.4 1127.82  38
   3   5  12 77431.1 1148.60  21
   3   5  13 9499.31 397.682  38
   3   5  13 9927.03 419.646  21
   3   5  14 501.111 115.761  38
   3   5  14 639.837 130.544  21
   3   5  15 49833.1 859.914  38
   3   5  15 50282.7 898.877  21
   3   5  16 9437.46 358.254  38
   3   5  16 10152.3 389.538  21
   3   5  17 2229.22 165.734  38
   3   5  17 2253.39 179.369  21
   3   5  18 7469.73 281.358  21
   3   5  19 7745.04 243.687  21
   3   5  20 9451.96 206.603  21
   3   7 -21 6660.02 200.737  34
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   3  -7 -20 18630.4 429.930  13
   3   7 -20 19176.3 399.166  34
   3  -7 -20 19476.3 426.986  33
   3   7 -20 18832.5 406.024  25
   3  -7 -20 17952.7 370.118   9
   3  -7 -19 3025.28 209.217  10
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   3   7 -19 3082.07 184.196  34
   3  -7 -19 2982.68 195.430  33
   3   7 -19 3211.28 196.430  25
   3  -7 -18 35543.1 750.490  10
   3  -7 -18 36086.7 737.386  13
   3   7 -18 35453.8 682.710  25
   3   7 -18 34812.7 649.890  34
   3  -7 -18 33684.2 728.251  23
   3  -7 -17 20714.1 614.675  10
   3  -7 -17 21012.9 600.183  13
   3   7 -17 21121.4 492.176   9
   3   7 -17 20888.6 556.108  25
   3   7 -17 20401.5 523.639  34
   3  -7 -17 19403.5 593.787  23
   3  -7 -16 41041.9 869.275  13
   3  -7 -16 39495.8 881.270  10
   3   7 -16 41405.1 711.465   9
   3  -7 -16 38633.8 721.801  37
   3   7 -16 39540.4 746.796  34
   3   7 -16 41071.7 805.660  25
   3  -7 -16 40313.3 871.139  23
   3  -7 -15 11343.1 483.843  10
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   3  -7 -15 11219.4 512.687  15
   3   7 -15 11521.9 385.488   9
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   3   7 -15 11857.9 442.734  25
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   3   7 -14 22847.3 610.912  25
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   3  -7 -13 2576.30 222.904  23
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   3  -7 -12 93411.9 1313.27  13
   3  -7 -12 102673. 2430.97   4
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   3   7 -12 108118. 2261.78   8
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   3  -7 -12 98046.2 1334.04  23
   3  -7 -12 98746.2 1394.54  24
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   3   7 -11 7670.13 581.809   8
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   3   7  -9 25903.4 985.743   8
   3  -7  -8 42118.7 1315.36   4
   3   7  -8 44721.0 1244.00   8
   3  -7  -7 2464.50 317.574   4
   3  -7  -7 2248.16 297.839   5
   3   7  -7 2696.28 295.276   8
   3  -7  -6 5621.07 448.090   4
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   3   7  -6 6512.76 434.687   8
   3  -7  -5 39325.1 1117.58   4
   3  -7  -5 37298.9 1145.02   5
   3   7  -5 38325.6 1005.49   8
   3  -7  -4 87389.1 1597.81   4
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   3  -7  -3 6855.90 430.659   4
   3  -7  -3 6025.25 460.867   5
   3   7  -3 6408.05 382.728   8
   3  -7  -2 347744. 2903.72   4
   3  -7  -2 342494. 2751.07   7
   3   7  -2 345646. 2428.85   6
   3   7  -1 63843.2 1037.53   3
   3  -7  -1 62095.5 1172.10   7
   3   7  -1 64077.5 1127.42   6
   3  -7  -1 62298.7 1473.67   5
   3   7   0 78100.5 1245.90   3
   3  -7   0 77428.9 1351.28   7
   3   7   0 79245.3 1341.02   6
   3  -7   0 80591.3 1688.53   5
   3   7   1 353.883 105.555   6
   3  -7   1 185.362 118.188   5
   3   7   2 33862.5 981.301   6
   3  -7   2 34533.4 1127.46   5
   3   7   3 90584.8 1684.18   6
   3  -7   3 87143.2 1819.63   5
   3   7   4 110880. 1957.07   6
   3  -7   4 106519. 2072.95   5
   3   7   5 22527.8 924.786   6
   3  -7   5 19587.1 913.804   5
   3   7   6 15495.0 805.059   6
   3  -7   6 14653.1 807.821   5
   3   7   7 14173.6 805.674   6
   3  -7   7 12710.5 770.763   5
   3   7   8 56139.1 1666.98   6
   3  -7   8 52169.0 1570.97   5
   3   7   9 42577.7 1501.40   6
   3   7   9 40492.2 789.680  38
   3   7  10 29947.8 1298.45   6
   3   7  10 29229.5 686.975  38
   3   7  11 3560.44 463.320   3
   3   7  11 3320.49 452.837   6
   3   7  11 3438.99 246.942  38
   3   7  11 3174.00 231.122  21
   3   7  12 109545. 1349.34  38
   3   7  12 106650. 1335.48  21
   3   7  13 6999.82 346.215  38
   3   7  13 7229.07 350.073  21
   3   7  14 256.974 99.1931  38
   3   7  14 78.2385 77.8648  21
   3   7  15 36864.0 730.706  38
   3   7  15 35808.1 730.282  21
   3   7  16 35830.2 665.301  38
   3   7  16 36480.2 681.752  21
   3   7  17 25404.1 505.109  38
   3   7  17 26271.8 532.413  21
   3   7  18 10506.5 278.479  38
   3   7  18 10671.9 298.533  21
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   3   9 -20 9356.78 242.492  34
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   3  -9 -19 5726.91 194.642   9
   3  -9 -18 26543.6 605.545  10
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   3  -9 -18 25298.3 477.265   9
   3   9 -18 26374.3 523.609  34
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   3  -9 -17 6756.96 337.555  10
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   3   9 -17 6832.74 299.565  25
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   3  -9 -16 10988.6 454.459  10
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   3   9 -16 11041.1 401.439  25
   3   9 -16 10625.9 377.912  34
   3  -9 -16 10754.0 425.814  23
   3  -9 -15 4993.24 320.291  10
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   3   9 -15 5090.18 287.866  25
   3   9 -15 4899.33 266.087  34
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   3  -9 -14 18607.2 662.356  15
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   3   9 -14 18361.3 537.041  25
   3   9 -14 18095.8 514.493  34
   3  -9 -14 17930.7 581.391  23
   3  -9 -14 17637.2 605.779  24
   3  -9 -13 4507.87 333.928  15
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   3  -9 -13 4399.66 308.242  10
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   3   9 -13 4160.30 248.597  34
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   3  -9 -13 4049.93 281.849  23
   3  -9 -12 6972.23 375.228  13
   3  -9 -12 7315.46 390.385  10
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   3  -9 -12 6949.48 369.550  31
   3  -9 -12 6770.46 380.093  36
   3   9 -12 7372.33 326.171  34
   3   9 -12 7103.36 336.635  25
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   3   9 -11 7549.28 327.130  34
   3   9 -11 8111.61 350.717  25
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   3  -9 -10 91619.7 1318.80  10
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   3  -9 -10 89579.0 2245.25   4
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   3  -9 -10 91361.0 1368.48  29
   3   9 -10 87579.5 1259.71  27
   3   9 -10 90650.5 1099.18  34
   3  -9 -10 88108.6 1273.43  31
   3   9 -10 89702.9 1126.13  25
   3  -9 -10 89374.9 1280.90  24
   3  -9 -10 90261.1 1266.64  23
   3  -9  -9 12603.1 506.522  15
   3  -9  -9 12874.6 482.415  10
   3  -9  -9 11328.2 775.563   4
   3   9  -9 13356.9 758.288   8
   3  -9  -9 12732.3 498.299  29
   3  -9  -8 31285.5 1229.72   4
   3   9  -8 34140.8 1180.46   8
   3  -9  -7 15547.7 832.552   4
   3  -9  -7 13630.7 812.231   5
   3   9  -7 15369.6 766.142   8
   3  -9  -6 106162. 2072.17   4
   3   9  -6 106100. 1942.68   8
   3  -9  -5 23472.5 935.863   4
   3   9  -5 22822.6 872.088   8
   3  -9  -4 42834.9 1205.20   4
   3  -9  -4 42230.7 1387.37   5
   3  -9  -3 28428.2 938.808   4
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   3 -17  -8 1754.46 163.888  10
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   3 -19   0 2829.28 176.022  10
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   3 -19   1 42677.7 647.906  10
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   3  19   2 16726.6 379.921  26
   3 -19   2 17001.6 353.672  23
   3 -19   3 22657.9 442.476  10
   3  19   3 21794.1 429.607  26
   3 -19   3 21301.5 385.559  23
   3 -19   4 667.323 83.1843  10
   3  19   4 642.310 83.3365  26
   3 -19   4 583.358 69.6354  23
   3 -19   5 5222.03 191.640  10
   3 -19   5 5101.59 172.589  23
   3 -19   6 3268.40 136.271  10
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   3  19   7 8559.58 220.427  26
   4   0 -22 10777.1 277.333   9
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   4   0 -13 9.81656 60.2985  30
   4   0 -12 107594. 2230.50   8
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   4   0 -11 273.416 111.736   4
   4   0 -11-4.17679 53.4556   8
   4   0 -10 59129.7 1515.27   8
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   4   0  -9 53.4351 75.6228   4
   4   0  -9 489.657 133.887   8
   4   0  -8 87580.0 1623.49   8
   4   0  -8 89801.1 1560.75   4
   4   0  -7 44.3008 55.9650   8
   4   0  -7 279.129 95.8676   4
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   4   0  -5 77.3586 54.8486   8
   4   0  -5-27.4340 41.7884   5
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   4   0  -3 217.500 62.0199   8
   4   0  -3 113.764 63.2859   5
   4   0  -2 105677. 1109.07   8
   4   0  -2 109533. 1566.65   5
   4   0  -1 622.668 79.4386   8
   4   0  -1 157.360 76.9901   5
   4   0   0 83691.4 560.880   8
   4   0   0 95194.3 1566.01   5
   4   0   1 139.485 79.9818   5
   4   0   2 562494. 4141.51   5
   4   0   3-23.6861 74.9582   5
   4   0   4 6365.99 478.558   5
   4   0   5 92.9888 97.5027   5
   4   0   6 14865.2 783.275   5
   4   0  10 107552. 1267.20  21
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   4   0  11 112.508 65.0769  38
   4   0  11 32.7760 78.1708  21
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   4   0  12 37217.0 781.906  21
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   4   0  15 17.0862 65.0552  21
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   4  -2 -14 21286.8 582.881  30
   4   2 -14 21690.5 573.471  33
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   4   2 -12 56954.2 1602.97   8
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   4   2  -6 115923. 1630.18   8
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   4  -2  -6 112268. 1513.99   5
   4   2  -5 203347. 2008.61   8
   4  -2  -5 198849. 2233.51   4
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   4   2  -3 97184.5 1152.98   8
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   4   2   1 62099.1 1328.20   5
   4  -2   2 92664.9 1718.44   5
   4   2   2 94008.5 1705.81   5
   4  -2   3 395359. 3646.71   5
   4  -2   4 137813. 2236.07   5
   4  -2   5 275868. 3278.15   5
   4  -2   6 52434.8 1486.71   5
   4  -2   7 6808.56 556.755   5
   4  -2   8 38364.6 1354.60   5
   4   2   9 33771.7 1261.04   6
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   4   2  10 29907.7 680.374  21
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   4   2  11 12154.4 812.645   6
   4   2  11 12244.8 433.901  38
   4  -2  11 12516.1 437.355  21
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   4   2  12 27671.1 654.904  38
   4   2  12 27391.6 685.238  21
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   4   2  13 10277.0 422.836  21
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   4   2  14 29065.6 704.879  21
   4  -2  14 29482.8 649.343  21
   4  -2  15 12542.9 409.314  21
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   4   2  17 231.741 78.1569  21
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   4  -4 -19 17409.8 479.945  37
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   4  -4 -13 41603.9 844.649  10
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   4  -4 -13 46540.0 1661.17   8
   4   4 -13 43422.9 826.799  37
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   4   4 -13 42766.0 781.283  33
   4  -4 -13 42863.3 889.733  23
   4  -4 -13 43101.0 939.908  24
   4   4 -12 1958.59 306.461   8
   4  -4 -12 1606.30 280.293   4
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   4  -4 -11 30048.9 1247.46   8
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   4  -4 -10 34975.2 1233.90   4
   4  -4 -10 34334.9 1288.47   8
   4   4  -9 51645.6 1327.62   8
   4  -4  -9 54406.2 1464.61   4
   4  -4  -9 54344.5 1529.55   8
   4   4  -8 99106.1 1729.96   8
   4  -4  -8 100098. 1913.79   4
   4  -4  -8 101696. 1991.23   8
   4   4  -7 49769.6 1172.67   8
   4  -4  -7 50093.1 1300.82   4
   4   4  -6 47485.5 1071.76   8
   4  -4  -6 45462.7 1190.09   4
   4  -4  -6 44169.7 1105.30   5
   4   4  -5 84453.5 1340.39   8
   4  -4  -5 88258.5 1584.12   4
   4  -4  -5 87683.8 1557.65   5
   4   4  -4 21789.5 629.566   8
   4  -4  -4 22028.5 770.920   4
   4  -4  -4 21174.0 774.979   5
   4  -4  -3 235152. 2597.07   5
   4   4  -3 226108. 1875.28   8
   4  -4  -2 536217. 3987.39   5
   4   4  -2 511154. 2585.30   8
   4  -4  -1 11229.0 363.803   7
   4   4  -1 12481.0 367.567   8
   4  -4   0 100741. 1801.84   5
   4  -4   1 284056. 3136.98   5
   4  -4   2 24291.3 935.322   5
   4  -4   3 1598.43 247.560   5
   4  -4   4 146163. 2415.45   5
   4  -4   5 117646. 2238.34   5
   4   4   6 33401.7 1148.83   6
   4  -4   6 33096.9 1216.04   5
   4   4   7 1270.38 244.327   6
   4  -4   7 1227.67 259.327   5
   4   4   8 5540.34 518.259   6
   4  -4   8 4947.77 507.549   5
   4   4   9 7684.80 631.626   6
   4  -4   9 8335.22 662.809   5
   4   4   9 7889.32 341.965  38
   4   4  10 20084.7 1040.21   6
   4   4  10 20165.3 559.988  38
   4   4  10 20191.8 572.372  21
   4   4  11 48316.0 1660.89   6
   4   4  11 48129.8 882.146  38
   4   4  11 49392.4 912.764  21
   4   4  12 45225.5 861.253  38
   4   4  12 45804.3 890.423  21
   4   4  13 8671.97 376.452  38
   4   4  13 8138.54 382.263  21
   4   4  14 9342.25 379.441  38
   4   4  14 9420.98 394.645  21
   4   4  15 17927.4 495.601  38
   4   4  15 17831.4 525.837  21
   4   4  16 7372.36 295.014  38
   4   4  16 7192.20 313.141  21
   4   4  17 557.263 94.4008  21
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   4   4  19 1443.91 94.7998  21
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   4   6 -19 11862.3 374.709  25
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   4   6 -18 1464.27 157.591  25
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   4  -6 -17 66.7035 64.7549  37
   4   6 -17 32.8444 76.7524  25
   4  -6 -17 161.022 84.2170  23
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   4   6 -16 11907.6 442.516  25
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   4  -6 -15 21787.8 648.360  10
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   4  -6 -10 24708.2 1105.32   4
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   4   6 -10 24564.6 989.607   8
   4  -6  -9 22609.1 1025.01   4
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   4  -6  -8 12087.6 716.162   4
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   4   6  -8 11733.9 627.544   8
   4  -6  -7 63159.2 1566.97   4
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   4  -6  -5 45073.9 1226.51   4
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   4   6  -5 44396.3 1050.41   8
   4  -6  -4 175200. 2517.55   5
   4   6  -4 169455. 1937.01   8
   4  -6  -3 9040.99 575.956   5
   4   6  -3 9914.11 444.675   8
   4   6  -2 177807. 1845.13   6
   4  -6  -2 176742. 2551.01   5
   4   6  -2 173659. 1764.01   8
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   4   6  -1 32242.6 850.750   6
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   4  -6   0 44196.5 1308.01   5
   4   6   1 56746.5 1256.82   6
   4  -6   1 53106.1 1471.31   5
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   4  -6   2 4726.44 453.418   5
   4   6   3 329.015 119.281   6
   4  -6   3 209.634 118.184   5
   4   6   4 87201.8 1814.27   6
   4  -6   4 85527.1 1984.37   5
   4   6   5 47139.6 1385.23   6
   4  -6   5 43311.7 1441.96   5
   4   6   6 7078.53 571.819   6
   4  -6   6 7292.50 614.553   5
   4   6   7 48096.6 1522.04   6
   4  -6   7 46256.4 1560.73   5
   4   6   8 3898.62 454.201   6
   4  -6   8 3498.93 437.344   5
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   4   6   9 8889.20 703.318   6
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   4   6   9 8397.71 366.785  21
   4   6  10 688.395 123.781  38
   4   6  10 690.372 116.900  21
   4   6  11 7568.42 359.825  38
   4   6  11 7852.96 363.935  21
   4   6  12 19596.7 574.140  38
   4   6  12 19756.0 573.391  21
   4   6  13 48153.7 880.140  38
   4   6  13 49106.0 897.974  21
   4   6  14 3571.65 241.598  38
   4   6  14 3247.08 234.354  21
   4   6  15 11113.1 388.089  38
   4   6  15 11159.4 393.258  21
   4   6  16 3965.59 215.980  38
   4   6  16 4106.80 226.621  21
   4   6  17 13294.0 357.041  21
   4   6  18 160.579 52.1568  21
   4   8 -21 5985.79 166.785  34
   4  -8 -21 6140.67 176.009  33
   4   8 -20 643.915 75.0468  34
   4   8 -20 657.746 80.0607  25
   4  -8 -20 642.945 79.4850  33
   4  -8 -20 556.460 68.1267   9
   4  -8 -19 12230.9 366.941  10
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   4   8 -19 13548.4 349.589  34
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   4   8 -19 13710.1 365.936  25
   4  -8 -18 9435.31 364.915  10
   4  -8 -18 9346.69 347.407  13
   4   8 -18 9742.72 344.129  25
   4   8 -18 10007.0 328.724  34
   4  -8 -18 9725.37 377.001  23
   4  -8 -17 11884.4 420.657  13
   4  -8 -17 11681.1 436.447  10
   4   8 -17 12572.4 415.807  25
   4   8 -17 12373.7 390.431  34
   4  -8 -17 12163.6 456.605  23
   4  -8 -16 2356.37 215.710  10
   4  -8 -16 2191.40 198.025  13
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   4  -8 -15 29423.1 815.473  15
   4  -8 -15 29105.0 755.827  10
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   4   8 -15 30117.9 687.010  25
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   4  -8 -15 28992.0 788.010  24
   4  -8 -14 1540.56 199.068  15
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   4   8 -14 891.600 139.898  25
   4   8 -14 1010.59 129.451  34
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   4  -8 -14 875.310 146.257  23
   4  -8 -13 20803.6 650.420  10
   4  -8 -13 20368.8 691.677  15
   4  -8 -13 19957.9 615.599  13
   4  -8 -13 19564.9 619.038  36
   4   8 -13 20139.3 566.452  25
   4   8 -13 20341.8 533.946  34
   4  -8 -13 19581.9 626.533  23
   4  -8 -13 21084.9 673.590  24
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   4   8 -12 11698.3 401.512  34
   4  -8 -12 12732.0 503.320  23
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   4  -8 -11 50158.4 953.243  13
   4  -8 -11 55991.1 1100.07  15
   4  -8 -11 52733.6 1004.69  10
   4  -8 -11 53789.3 1785.34   4
   4  -8 -11 58107.1 1963.04   8
   4   8 -11 57852.5 1651.60   8
   4  -8 -11 52397.3 989.348  36
   4  -8 -11 52965.6 963.472  31
   4  -8 -11 52766.3 1056.27  29
   4   8 -11 53014.5 834.729  34
   4  -8 -11 53288.1 1035.35  24
   4  -8 -11 52996.2 1006.54  23
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   4  -8 -10 98985.9 1323.51  13
   4  -8 -10 105104. 1388.22  10
   4  -8 -10 109456. 2464.57   4
   4   8 -10 114237. 2253.93   8
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   4  -8 -10 104551. 1446.04  29
   4   8 -10 101035. 1125.36  34
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   4  -8 -10 105725. 1416.75  24
   4  -8  -9 81937.7 2069.39   4
   4   8  -9 87715.5 1898.68   8
   4  -8  -8 46765.4 1512.60   4
   4  -8  -8 43879.4 1455.60   5
   4  -8  -7 105082. 2167.86   4
   4   8  -7 104532. 1926.23   8
   4  -8  -6 58136.3 1547.22   4
   4   8  -6 62193.9 1417.76   8
   4  -8  -5 83021.2 1783.19   4
   4  -8  -5 81543.0 1953.68   5
   4   8  -5 85340.5 1604.75   8
   4  -8  -4 112574. 2008.67   4
   4  -8  -4 112646. 2282.32   5
   4   8  -4 113646. 1796.10   8
   4  -8  -3 8260.26 624.185   5
   4  -8  -2 13100.5 786.289   5
   4  -8  -1 6514.20 423.383   7
   4   8  -1 6539.72 413.074   6
   4  -8  -1 5417.91 521.975   5
   4   8   0 10845.5 522.274   3
   4  -8   0 11351.6 578.815   7
   4   8   0 11440.3 577.819   6
   4  -8   0 11279.2 737.445   5
   4  -8   1 2795.93 291.617   7
   4   8   1 2500.20 287.925   6
   4  -8   1 2621.29 356.769   5
   4   8   2 2291.57 294.641   6
   4  -8   2 1319.47 261.343   5
   4   8   3 31646.9 1117.30   6
   4  -8   3 31495.8 1284.10   5
   4   8   4 157130. 2596.60   6
   4  -8   4 155460. 2909.27   5
   4   8   5 23086.7 1039.57   6
   4  -8   5 20759.5 1081.07   5
   4   8   6 38373.7 1384.28   6
   4  -8   6 37060.9 1461.73   5
   4   8   7 93724.9 2249.79   6
   4  -8   7 87607.0 2275.69   5
   4   8   7 87912.3 1153.29  38
   4   8   7 92257.5 1117.26  21
   4   8   8 15085.3 937.535   6
   4   8   8 14409.0 481.866  38
   4   8   8 15333.2 477.077  21
   4   8   9 48757.3 1712.67   6
   4   8   9 50546.7 910.201  38
   4   8   9 49871.8 871.751  21
   4   8  10 12527.1 465.058  38
   4   8  10 12877.6 447.704  21
   4   8  11 46052.3 874.344  38
   4   8  11 46611.2 857.703  21
   4   8  12 29844.2 695.011  38
   4   8  12 28368.1 661.940  21
   4   8  13 22069.3 579.308  38
   4   8  13 22152.4 567.070  21
   4   8  14 7263.05 321.869  38
   4   8  14 6527.84 299.732  21
   4   8  15 9459.88 338.337  38
   4   8  15 8747.24 319.288  21
   4   8  16 10690.4 321.850  38
   4   8  16 10420.6 313.148  21
   4   8  17 22075.4 389.850  21
   4 -10 -20 1625.24 91.5321  33
   4 -10 -19 8227.67 260.239  10
   4 -10 -19 9278.65 272.038  33
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   4 -10 -16 2592.22 217.608  24
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   4 -10 -16 2802.32 217.769  23
   4 -10 -15 21228.3 621.471  10
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   4 -10 -15 21487.9 672.138  15
   4  10 -15 21786.1 524.488  34
   4  10 -15 22168.0 545.099  25
   4 -10 -15 20485.5 622.697  24
   4 -10 -15 21360.9 607.688  23
   4 -10 -14 8032.32 401.461  10
   4 -10 -14 8289.03 435.712  15
   4 -10 -14 7690.69 376.483  13
   4  10 -14 8085.24 343.940  25
   4  10 -14 8235.17 335.902  34
   4 -10 -14 8058.58 387.607  23
   4 -10 -14 7930.94 402.520  24
   4 -10 -13 15841.7 548.229  13
   4 -10 -13 15626.1 609.319  15
   4 -10 -13 15722.5 567.282  10
   4 -10 -13 14995.0 523.089  31
   4 -10 -13 15368.1 556.901  36
   4  10 -13 15699.9 480.361  25
   4  10 -13 16064.9 472.687  34
   4 -10 -13 15711.0 547.607  23
   4 -10 -13 16012.4 575.953  24
   4 -10 -12 1556.63 184.773  13
   4 -10 -12 1726.50 211.235  15
   4 -10 -12 1737.98 198.267  10
   4 -10 -12 1559.60 183.015  31
   4 -10 -12 1704.59 202.298  36
   4  10 -12 1468.78 171.013  27
   4  10 -12 1752.26 166.749  34
   4  10 -12 1651.76 162.231  25
   4 -10 -12 1928.96 203.368  23
   4 -10 -12 1918.01 212.938  24
   4 -10 -11 57518.6 1145.98  15
   4 -10 -11 56567.5 1049.65  13
   4 -10 -11 56123.4 1070.94  10
   4 -10 -11 53414.2 1014.65  31
   4 -10 -11 57511.2 1072.58  36
   4  10 -11 54664.9 1025.79  27
   4 -10 -11 56023.0 1121.85  29
   4  10 -11 56260.2 882.209  34
   4  10 -11 57092.1 897.678  25
   4 -10 -11 56691.9 1053.43  23
   4 -10 -11 56214.6 1068.69  24
   4 -10 -10 4526.97 298.388  13
   4 -10 -10 4158.93 296.493  10
   4 -10 -10 4511.32 321.534  15
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   4 -10 -10 4327.74 302.079  36
   4  10 -10 3775.03 281.848  27
   4  10 -10 4186.54 242.869  34
   4 -10 -10 4848.81 336.100  29
   4  10 -10 4345.26 249.103  25
   4 -10 -10 4539.52 303.049  23
   4 -10 -10 4212.49 297.232  24
   4 -10  -9 112860. 1563.66  15
   4 -10  -9 111235. 1470.03  10
   4 -10  -9 111072. 1452.63  13
   4 -10  -9 112189. 2535.95   4
   4  10  -9 119201. 2370.63   8
   4 -10  -9 113988. 1490.58  36
   4  10  -9 114447. 1515.20  27
   4  10  -9 111503. 1202.44  34
   4 -10  -9 114754. 1554.24  29
   4 -10  -9 116668. 1493.82  23
   4 -10  -9 112617. 1472.96  24
   4 -10  -8 27479.3 722.198  10
   4 -10  -8 29052.3 777.702  15
   4 -10  -8 26881.6 705.457  13
   4 -10  -8 28245.4 1237.13   4
   4 -10  -8 24571.2 1219.14   5
   4  10  -8 30455.8 1169.19   8
   4  10  -8 29137.3 766.110  27
   4  10  -8 27476.7 584.925  34
   4 -10  -8 29335.3 774.850  29
   4 -10  -8 29281.6 733.004  23
   4 -10  -8 28261.5 722.752  24
   4 -10  -7 15986.7 565.591  15
   4 -10  -7 15121.6 527.358  10
   4 -10  -7 16283.8 905.441   4
   4 -10  -7 13581.6 908.521   5
   4  10  -7 15620.8 820.255   8
   4  10  -7 14660.6 539.986  27
   4  10  -7 14393.8 414.778  34
   4 -10  -7 14755.0 541.886  29
   4 -10  -7 15455.9 521.846  24
   4 -10  -7 15146.3 517.972  23
   4 -10  -6 9583.96 431.651  15
   4 -10  -6 7931.63 614.286   4
   4 -10  -6 8206.47 692.353   5
   4  10  -6 9577.39 433.677  27
   4 -10  -6 9030.91 417.794  29
   4 -10  -6 8786.39 387.333  23
   4 -10  -6 8818.94 388.348  24
   4 -10  -5 30119.4 1147.94   4
   4 -10  -5 29142.1 1306.06   5
   4 -10  -4 29314.3 1308.14   5
   4 -10  -3 58213.5 1859.62   5
   4 -10  -2 3067.55 432.572   5
   4 -10  -1 4745.14 528.770   5
   4 -10   0 8425.04 704.425   5
   4 -10   1 59550.8 1522.22   7
   4  10   1 61760.2 1533.45   6
   4 -10   1 60200.5 1895.98   5
   4 -10   2 8010.90 581.024   7
   4  10   2 7190.91 554.791   6
   4 -10   2 6834.41 652.718   5
   4  10   3 126228. 2279.58   3
   4 -10   3 130067. 2397.05   7
   4  10   3 133628. 2489.46   6
   4 -10   3 126676. 2798.77   5
   4  10   4 2294.43 334.131   3
   4 -10   4 2299.60 337.664   7
   4  10   4 2522.68 359.852   6
   4 -10   4 2307.47 410.048   5
   4  10   5 37433.3 1358.23   3
   4  10   5 40555.4 1468.65   6
   4 -10   5 37646.3 1563.00   5
   4  10   5 39989.6 741.387  38
   4  10   6 3106.49 420.604   6
   4  10   6 2606.39 382.602   3
   4 -10   6 2875.08 443.772   5
   4  10   6 2867.63 214.302  38
   4  10   7 31039.5 1318.55   3
   4  10   7 32963.2 710.553  38
   4  10   8 7931.65 360.581  38
   4  10   9 25402.0 638.575  38
   4  10   9 24716.1 578.411  21
   4  10  10 4468.07 275.089  38
   4  10  10 4314.29 246.990  21
   4  10  11 26723.1 642.077  38
   4  10  11 24949.8 574.271  21
   4  10  12 8136.11 349.187  38
   4  10  12 7471.38 306.732  21
   4  10  13-32.0582 70.7027  38
   4  10  13 98.6905 61.5043  21
   4  10  14 10858.0 354.606  38
   4  10  15 21195.0 444.221  38
   4  10  16 8144.43 240.972  38
   4 -12 -18 1347.54 104.561  10
   4 -12 -17 12234.5 353.270  10
   4 -12 -17 12145.3 332.378  13
   4 -12 -17 11469.0 311.551  23
   4 -12 -16 13283.5 393.581  13
   4 -12 -16 13859.6 420.566  10
   4 -12 -16 13103.3 381.842  23
   4 -12 -15 14500.0 470.856  10
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   5  -7  -8 69863.6 1860.66   4
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   5   7   2 25269.9 993.175   6
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   5   7   3 29199.7 1116.10   6
   5  -7   3 27077.1 1255.45   5
   5   7   4 121246. 2357.81   6
   5  -7   4 108010. 2551.09   5
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   7   9   0 732.253 131.570  26
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   7  -9   1 12086.9 489.592  15
   7  -9   1 13138.8 494.273  12
   7   9   1 12365.6 482.048  26
   7  -9   2 25609.5 703.254  15
   7  -9   2 27140.2 710.316  12
   7   9   2 25872.6 686.838  26
   7  -9   3 64573.9 1104.08  15
   7  -9   3 67446.9 1122.99  12
   7   9   3 63713.2 1061.26  26
   7  -9   4 7639.01 378.933  15
   7  -9   4 7802.55 384.639  12
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   7  -9   5 16386.1 540.486  15
   7  -9   5 16821.0 558.256  12
   7   9   5 15005.1 492.283  26
   7  -9   6 13661.5 483.081  15
   7   9   6 13583.8 441.483  26
   7  -9   7 13220.6 458.470  15
   7  -9   8 6041.45 297.479  15
   7  -9   9 8722.00 331.201  15
   7  -9  10 10553.3 331.404  15
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   7  -9  11 1109.47 96.5348  15
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   7  -9  12 7626.76 252.420  12
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   7 -11 -12 10958.4 440.706  24
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   7 -11 -11 3281.92 224.769  12
   7 -11 -11 3270.48 233.621  36
   7 -11 -11 2967.31 237.317  23
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   7 -11 -10 12285.7 502.528  15
   7 -11 -10 12094.4 433.279  12
   7 -11 -10 11653.1 427.487  10
   7 -11 -10 11622.1 442.291  36
   7 -11 -10 12064.9 480.855  29
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   7 -11  -6 9482.50 458.839  15
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   7 -11  -4 34519.6 855.969  15
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   7 -11  -1 33641.4 822.439  15
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   7 -11   2 11115.4 446.131  12
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   7 -11   2 11388.9 460.878  24
   7 -11   3 3651.69 257.292  15
   7 -11   3 3843.88 266.553  12
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   7 -11   4 15986.9 518.415  15
   7 -11   4 16235.0 527.145  12
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   7 -11   5 8013.71 354.703  15
   7 -11   5 8534.41 374.847  12
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   7 -11   6 15983.7 476.796  15
   7 -11   6 16687.5 514.249  12
   7  11   6 15507.3 453.326  26
   7 -11   7 540.942 93.3772  15
   7 -11   7 711.109 119.094  12
   7  11   7 483.664 84.5136  26
   7 -11   8 7151.77 272.599  15
   7 -11   8 7544.59 317.172  12
   7 -11   9 15238.0 418.012  12
   7 -11  10 10924.8 322.088  12
   7 -11  11 8824.06 259.237  12
   7 -11  12 3677.68 136.401  12
   7 -13 -15 941.160 88.6738  24
   7 -13 -15 945.215 85.0735  23
   7 -13 -14 17464.2 405.139  24
   7 -13 -14 17843.8 397.033  23
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   7 -13  -9 9884.12 401.602  24
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   7 -13  -8 1818.39 155.929  12
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   7 -13  -8 1682.80 185.329  29
   7 -13  -8 1477.06 165.238  23
   7 -13  -8 1616.17 176.164  24
   7 -13  -7 79.7950 61.7284  12
   7 -13  -7 81.8397 73.6389  15
   7 -13  -7 55.8103 64.0246  10
   7 -13  -7 267.790 89.6509  29
   7 -13  -7 126.150 70.5000  24
   7 -13  -7 41.2436 67.7683  23
   7 -13  -6 12168.9 484.794  15
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   7 -13  -5 490.111 90.5929  12
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   7 -13  -3 24497.8 680.560  15
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   7 -13  -3 23603.7 622.804  10
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   7 -13  -3 25158.1 667.740  24
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   7 -13  -1 4153.92 269.085  23
   7 -13  -1 3776.01 263.292  24
   7 -13   0 12719.3 469.221  15
   7 -13   0 12423.5 438.011  12
   7  13   0 12417.1 453.414  26
   7 -13   0 12551.0 455.334  23
   7 -13   0 12831.8 468.030  24
   7 -13   1 1918.27 183.948  15
   7 -13   1 2044.52 180.770  12
   7  13   1 1963.03 188.658  26
   7 -13   1 1942.84 190.485  24
   7 -13   1 2009.10 187.576  23
   7 -13   2 1387.83 153.963  15
   7 -13   2 1428.99 152.553  12
   7  13   2 1281.89 154.259  26
   7 -13   2 1552.23 171.398  24
   7 -13   3 16937.1 489.694  15
   7 -13   3 18696.7 514.105  12
   7  13   3 17468.6 502.522  26
   7 -13   3 18240.5 527.136  24
   7 -13   4 16074.6 451.776  15
   7 -13   4 16993.5 476.928  12
   7  13   4 17170.7 475.429  26
   7 -13   4 17450.5 505.692  24
   7 -13   5 7793.25 294.016  15
   7 -13   5 8502.67 329.607  12
   7  13   5 8171.26 312.128  26
   7 -13   5 8868.38 348.513  24
   7 -13   6 3082.11 195.879  12
   7  13   6 2946.94 175.904  26
   7 -13   6 3386.28 209.132  24
   7 -13   7 4267.72 213.464  12
   7 -13   7 4140.73 216.886  24
   7 -13   8 12103.4 326.211  12
   7 -13   8 13081.6 347.812  24
   7 -13   9 482.550 69.5556  12
   7 -13   9 547.391 72.6831  24
   7 -13  10 2910.21 122.546  12
   7 -13  10 3953.82 147.968  24
   7 -15 -12 13330.9 331.905  15
   7 -15 -12 13907.9 307.868  23
   7 -15 -11 21467.2 460.253  15
   7 -15 -11 22061.2 429.275  23
   7 -15 -11 21159.7 421.086  24
   7 -15 -10 242.666 69.8026  15
   7 -15 -10 148.466 57.1136  36
   7 -15 -10 266.112 66.2077  24
   7 -15 -10 183.289 56.9485  23
   7 -15  -9 14699.3 423.453  15
   7 -15  -9 14500.0 393.658  36
   7 -15  -9 14939.8 399.912  23
   7 -15  -9 14760.2 400.177  24
   7 -15  -8 725.627 110.243  15
   7 -15  -8 623.011 93.0396  10
   7 -15  -8 522.421 94.8510  36
   7 -15  -8 694.870 108.951  29
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   7 -15  -7 13335.7 427.435  15
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   7 -15  -6 7325.93 323.676  15
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   7 -15  -6 7206.70 309.694  24
   7 -15  -5 12284.6 417.510  15
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   7 -15  -5 12944.0 425.291  36
   7 -15  -5 12418.6 430.831  29
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   7 -15  -5 12641.6 411.172  24
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   7 -15  -4 2946.79 219.213  29
   7 -15  -4 3288.88 220.955  23
   7 -15  -4 3099.93 211.534  24
   7 -15  -3 42404.5 761.216  15
   7 -15  -3 41884.8 733.232  10
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  10  -6   2 6053.49 280.936  12
  10  -6   3 295.871 72.9508  12
  10  -6   3 217.789 79.6897  15
  10   6   3 210.183 56.7707  11
  10  -6   4 3420.78 214.780  15
  10  -6   5 10032.5 345.456  15
  10  -6   6 21112.2 465.434  15
  10  -6   7 10969.8 309.312  15
  10  -6   8 13322.1 297.015  15
  10  -8 -14 10491.4 237.137  37
  10  -8 -14 10687.1 238.407  30
  10  -8 -13 10286.1 311.881  12
  10  -8 -13 10037.7 273.473  30
  10  -8 -12 175.892 65.1114  12
  10  -8 -12 192.547 56.6889  30
  10  -8 -11 13271.3 405.137  12
  10  -8 -10 2858.25 201.944  12
  10  -8  -9 18221.6 504.351  12
  10  -8  -8 3817.45 240.039  15
  10  -8  -8 4159.35 251.738  12
  10   8  -7 20030.4 538.778  11
  10  -8  -7 19092.5 541.333  15
  10  -8  -7 20333.9 553.129  12
  10   8  -6 5969.05 299.518  11
  10  -8  -6 6025.78 313.799  15
  10  -8  -6 5975.74 305.216  12
  10   8  -5 23617.0 589.735  11
  10  -8  -5 22869.8 609.679  15
  10  -8  -5 24516.3 607.770  12
  10  -8  -4 1846.85 184.884  15
  10   8  -4 2081.27 184.004  11
  10  -8  -4 2048.49 182.853  12
  10  -8  -3 16419.3 520.473  15
  10   8  -3 16920.9 493.954  11
  10  -8  -3 16675.1 500.962  12
  10  -8  -2 985.989 134.432  15
  10   8  -2 912.303 124.768  11
  10  -8  -2 1067.50 135.826  12
  10  -8  -1 20307.6 561.578  15
  10   8  -1 20154.9 519.299  11
  10  -8  -1 20268.2 530.755  12
  10  -8   0 3053.26 222.927  15
  10   8   0 2991.99 201.108  11
  10  -8   0 2926.48 204.126  12
  10  -8   1 10320.1 386.269  15
  10   8   1 9882.34 342.151  11
  10  -8   1 10013.6 353.934  12
  10  -8   2 9537.67 360.175  15
  10   8   2 9268.68 313.482  11
  10  -8   2 8909.87 323.055  12
  10  -8   3 6097.51 277.139  15
  10   8   3 5508.28 227.860  11
  10  -8   3 6147.80 255.842  12
  10  -8   4 1582.77 139.224  15
  10   8   4 1615.00 113.325  11
  10  -8   4 1724.60 130.486  12
  10  -8   5 14317.8 369.443  15
  10  -8   6 6807.10 232.044  15
  10  -8   7 18241.4 325.064  15
  10 -10 -12 6267.11 204.454  12
  10 -10 -11 571.739 77.4481  12
  10 -10 -11 518.042 64.6925  30
  10 -10 -10 4665.32 213.436  12
  10 -10  -9 4250.84 217.633  15
  10 -10  -9 4525.49 219.766  12
  10 -10  -8 1324.11 133.671  15
  10 -10  -8 1429.19 134.920  12
  10 -10  -7 11869.5 390.080  15
  10 -10  -7 12314.6 380.793  12
  10  10  -6 2198.69 165.342  11
  10 -10  -6 2154.39 177.658  15
  10 -10  -6 2289.16 173.845  12
  10  10  -5 5563.86 259.791  11
  10 -10  -5 5517.52 276.729  15
  10 -10  -5 5805.58 267.791  12
  10 -10  -4 47.0155 58.7773  12
  10 -10  -4 105.942 64.7509  15
  10  10  -4 97.5228 55.3169  11
  10 -10  -3 14129.9 439.262  15
  10  10  -3 14273.0 409.481  11
  10 -10  -3 14183.7 415.209  12
  10 -10  -2 278.901 76.2686  12
  10 -10  -2 159.167 65.8269  15
  10  10  -2 308.685 76.1794  11
  10 -10  -1 12391.9 401.758  15
  10  10  -1 12606.1 371.486  11
  10 -10  -1 13148.3 386.374  12
  10 -10   0 2224.18 170.700  15
  10  10   0 2128.77 154.082  11
  10 -10   0 2053.67 154.467  12
  10 -10   1 9392.83 328.654  15
  10  10   1 9375.56 298.281  11
  10 -10   1 9473.01 308.824  12
  10 -10   2 15387.3 399.393  15
  10  10   2 14472.3 347.078  11
  10 -10   2 14677.0 363.787  12
  10 -10   3 4079.70 196.140  15
  10  10   3 3585.62 160.524  11
  10 -10   3 4052.97 182.725  12
  10 -10   4 11657.5 298.912  15
  10 -10   4 11599.8 277.075  12
  10 -10   5 3795.08 140.139  12
  10 -12  -9 14202.9 309.947  15
  10 -12  -8 223.202 55.2037  15
  10 -12  -8 197.509 42.8388  12
  10 -12  -8 188.355 44.8470  24
  10 -12  -7 12431.3 328.476  15
  10 -12  -7 12122.0 291.371  12
  10 -12  -7 11890.1 293.357  24
  10 -12  -6 2899.24 167.514  15
  10 -12  -6 2923.73 152.383  12
  10 -12  -6 2603.37 145.339  24
  10 -12  -5 15809.2 388.981  15
  10 -12  -5 16084.4 356.211  12
  10 -12  -5 15248.9 346.720  24
  10  12  -4 2523.57 143.834  11
  10 -12  -4 2704.28 165.892  15
  10 -12  -4 2779.40 154.863  12
  10 -12  -4 2330.47 140.469  24
  10  12  -3 17052.7 363.816  11
  10 -12  -3 16952.2 402.071  15
  10 -12  -3 16943.6 369.100  12
  10 -12  -2 1985.83 139.147  15
  10  12  -2 2018.49 128.288  11
  10 -12  -2 1884.18 126.813  12
  10 -12  -1 3419.08 174.697  15
  10  12  -1 3405.13 158.665  11
  10 -12  -1 3653.66 167.333  12
  10 -12   0 1875.82 124.589  15
  10  12   0 1848.18 114.299  11
  10 -12   0 1925.92 119.393  12
  10 -12   1 22435.3 388.318  15
  10  12   1 23129.6 365.727  11
  10 -12   1 23375.0 377.212  12
  11  -1 -15 6787.08 197.672  37
  11  -1 -15 7456.75 215.109  30
  11   1 -14 7687.42 233.780  30
  11  -1 -14 7832.82 247.718  30
  11   1 -13 4814.02 201.448  30
  11  -1 -13 4710.49 210.222  30
  11   1 -12 1246.05 114.653  30
  11  -1 -12 1084.59 116.297  30
  11  -1 -11 20688.7 475.794  30
  11  -1 -10 4356.94 227.296  30
  11  -1  -9 2556.76 180.433  30
  11  -3 -15 25781.6 375.521  37
  11  -3 -15 26344.3 381.988  30
  11  -3 -14 4406.26 182.428  30
  11  -3 -13 5429.00 220.187  30
  11  -3 -12 2887.52 176.310  12
  11  -3 -12 3063.93 179.772  30
  11  -3 -11 1975.21 155.589  12
  11  -3 -11 2061.88 156.272  30
  11  -3 -10 133.138 64.0026  12
  11  -3  -9 6967.47 299.137  12
  11  -3  -8 782.767 113.384  12
  11  -3  -7 2900.59 199.084  12
  11  -3  -6 1788.66 159.771  12
  11  -3   1 10854.4 355.614  15
  11  -3   2 1697.57 142.670  15
  11  -3   3 9806.90 316.148  15
  11  -3   4 12103.4 329.017  15
  11  -3   5 5736.37 211.744  15
  11  -3   6 3438.32 148.287  15
  11  -5 -14 3682.81 146.153  30
  11  -5 -13 1171.59 98.9056  30
  11  -5 -12 14284.9 369.668  12
  11  -5 -12 14085.9 351.254  30
  11  -5 -11 477.895 83.5433  12
  11  -5 -11 385.068 76.2014  30
  11  -5 -10 14916.7 414.301  12
  11  -5  -9 7090.02 294.361  12
  11  -5  -8 5984.64 275.813  12
  11  -5  -7 14380.3 427.052  12
  11  -5  -6 7451.65 309.839  12
  11  -5  -5 15121.7 435.751  12
  11  -5  -4 15967.9 440.664  12
  11  -5  -3 14867.6 417.655  12
  11   5  -2 17264.0 429.490  11
  11  -5  -2 16789.3 459.407  15
  11  -5  -2 17352.1 440.178  12
  11   5  -1 5200.04 228.142  11
  11  -5  -1 4977.04 251.069  15
  11   5   0 9184.45 280.437  11
  11  -5   0 9621.14 339.797  15
  11  -5   1 2499.46 174.896  15
  11  -5   2 5592.18 245.529  15
  11  -5   3 3889.14 194.282  15
  11  -5   4 27204.3 472.441  15
  11  -5   5 5263.07 192.498  15
  11  -7 -12 6442.87 219.641  12
  11  -7 -12 6564.49 203.590  30
  11  -7 -11 1014.15 101.605  12
  11  -7 -11 928.080 88.3938  30
  11  -7 -10 5800.05 238.869  12
  11  -7  -9 2540.70 166.857  12
  11  -7  -8 25139.4 522.641  12
  11  -7  -7 685.000 100.693  12
  11  -7  -6 5984.85 263.252  12
  11  -7  -5 9826.65 335.290  12
  11  -7  -4 11629.0 365.451  15
  11  -7  -4 12478.7 371.405  12
  11   7  -3 2034.01 152.414  11
  11  -7  -3 2003.67 158.933  15
  11  -7  -3 2125.51 157.155  12
  11   7  -2 1024.54 108.526  11
  11  -7  -2 1029.25 117.689  15
  11  -7  -2 1235.21 119.810  12
  11   7  -1 6616.29 244.813  11
  11  -7  -1 6635.56 274.672  15
  11  -7  -1 6679.47 253.766  12
  11   7   0 1758.09 120.806  11
  11  -7   0 1920.66 149.196  15
  11  -7   0 1903.23 131.726  12
  11   7   1 905.734 81.4313  11
  11  -7   1 1047.48 109.656  15
  11  -7   2 488.016 77.8850  15
  11  -7   3 411.190 68.2236  15
  11  -7   4 27287.3 417.124  15
  11  -9 -10 4213.78 165.623  12
  11  -9 -10 4090.13 148.333  30
  11  -9  -9 3053.15 152.947  12
  11  -9  -8 8600.48 263.430  12
  11  -9  -7 8700.62 273.815  12
  11  -9  -6 13168.5 341.574  12
  11  -9  -5 3921.16 191.961  15
  11  -9  -5 4366.41 199.566  12
  11  -9  -4 3031.41 172.489  15
  11  -9  -4 3259.17 173.017  12
  11  -9  -3 218.445 58.5507  12
  11  -9  -3 274.240 63.5955  15
  11  -9  -2 286.033 58.4005  12
  11  -9  -2 237.626 60.3060  15
  11   9  -2 271.141 57.3339  11
  11   9  -1 8382.65 240.180  11
  11  -9  -1 8939.56 279.330  15
  11  -9  -1 8821.18 256.125  12
  11   9   0 3093.68 137.351  11
  11  -9   0 3400.78 167.979  15
  11  -9   0 3467.52 153.706  12
  11  -9   1 16280.7 340.885  15
  11  -9   1 15528.6 295.245  12
  11  -9   2 285.360 50.2259  15
  12  -4 -10 6704.26 194.925  30
  12  -4  -9 1146.47 89.2037  30
  12  -4  -8 10402.3 262.497  30
  12  -6  -8 2143.11 109.635  30
   0   0   0    0.00    0.00   0

TITL MK_135-izol3 in Cc
REM Cc (#9 in standard setting)
CELL 1.54184  10.114042  16.906058  18.293314  90.0000 102.3870  90.0000
ZERR    4.00   0.000089   0.000139   0.000164   0.0000   0.0009   0.0000
LATT -7
SYMM  x,-y, z+1/2
SFAC C H B O Si
UNIT 128.00 160.00 8.00 16.00 4.00
REM  CrysAlisPro recorded range (K): Min=132.6; max=134.4; aver:133.5
TEMP -140
TREF
HKLF 4
END
;
_shelx_hkl_checksum              95757

####################################################################### 
# 
# 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_DATA-II
_database_code_depnum_ccdc_archive 'CCDC 2107079'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H68 B2 O5 Si4'
_chemical_formula_sum            'C32 H68 B2 O5 Si4'
_chemical_formula_weight         666.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.82548(14)
_cell_length_b                   11.13928(10)
_cell_length_c                   24.2701(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2310(9)
_cell_angle_gamma                90
_cell_volume                     4181.33(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    890
_cell_measurement_theta_min      4.3780
_cell_measurement_theta_max      41.7040

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5384
_diffrn_reflns_number            16793
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.727
_diffrn_reflns_theta_max         76.415
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4300
_reflns_number_gt                3670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+1.9023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4300
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.56487(2) 0.75565(3) 0.51429(2) 0.02558(12) Uani 1 1 d . . . . .
Si2 Si 0.26862(2) 0.75778(3) 0.43713(2) 0.02385(12) Uani 1 1 d . . . . .
O1 O 0.50026(6) 0.71139(11) 0.37933(4) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.36342(7) 0.76048(9) 0.33400(4) 0.0309(2) Uani 1 1 d . . . . .
C1 C 0.44308(9) 0.76085(12) 0.49301(6) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.414949 0.768045 0.523767 0.031 Uiso 1 1 calc R U . . .
C2 C 0.38856(9) 0.75621(11) 0.44197(6) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.50433(10) 0.72397(14) 0.32016(6) 0.0315(3) Uani 1 1 d . . . . .
C4 C 0.40698(9) 0.71974(14) 0.28984(5) 0.0294(3) Uani 1 1 d . . . . .
C5 C 0.54778(11) 0.84244(17) 0.31363(7) 0.0437(4) Uani 1 1 d . . . . .
H5A H 0.512168 0.908332 0.322887 0.066 Uiso 1 1 calc R U . . .
H5B H 0.554588 0.851159 0.274630 0.066 Uiso 1 1 calc R U . . .
H5C H 0.604747 0.844616 0.339154 0.066 Uiso 1 1 calc R U . . .
C6 C 0.55821(11) 0.62050(17) 0.30517(7) 0.0454(4) Uani 1 1 d . . . . .
H6A H 0.617742 0.627701 0.326825 0.068 Uiso 1 1 calc R U . . .
H6B H 0.557983 0.623068 0.264782 0.068 Uiso 1 1 calc R U . . .
H6C H 0.533575 0.544160 0.314272 0.068 Uiso 1 1 calc R U . . .
C7 C 0.37261(11) 0.59381(15) 0.27387(7) 0.0434(4) Uani 1 1 d . . . . .
H7A H 0.388008 0.540845 0.306715 0.065 Uiso 1 1 calc R U . . .
H7B H 0.398166 0.562913 0.243285 0.065 Uiso 1 1 calc R U . . .
H7C H 0.309563 0.596717 0.261362 0.065 Uiso 1 1 calc R U . . .
C8 C 0.38135(11) 0.80226(17) 0.23945(6) 0.0423(4) Uani 1 1 d . . . . .
H8A H 0.319772 0.791651 0.222753 0.063 Uiso 1 1 calc R U . . .
H8B H 0.415561 0.782724 0.211389 0.063 Uiso 1 1 calc R U . . .
H8C H 0.392127 0.885784 0.251596 0.063 Uiso 1 1 calc R U . . .
C9 C 0.61334(10) 0.88409(16) 0.48232(7) 0.0393(4) Uani 1 1 d . . . . .
H9A H 0.598103 0.877614 0.441138 0.059 Uiso 1 1 calc R U . . .
H9B H 0.676377 0.882226 0.495025 0.059 Uiso 1 1 calc R U . . .
H9C H 0.590961 0.959817 0.494038 0.059 Uiso 1 1 calc R U . . .
C10 C 0.60776(10) 0.60922(16) 0.49462(7) 0.0418(4) Uani 1 1 d . . . . .
H10A H 0.588705 0.544535 0.516509 0.063 Uiso 1 1 calc R U . . .
H10B H 0.671084 0.611961 0.502703 0.063 Uiso 1 1 calc R U . . .
H10C H 0.586000 0.594328 0.454308 0.063 Uiso 1 1 calc R U . . .
C11 C 0.59405(9) 0.77158(14) 0.59429(6) 0.0318(3) Uani 1 1 d . . . . .
C12 C 0.54897(12) 0.67395(19) 0.62220(7) 0.0508(5) Uani 1 1 d . . . . .
H12A H 0.486248 0.686078 0.612133 0.076 Uiso 1 1 calc R U . . .
H12B H 0.568669 0.678631 0.663236 0.076 Uiso 1 1 calc R U . . .
H12C H 0.563199 0.594804 0.609044 0.076 Uiso 1 1 calc R U . . .
C13 C 0.56676(11) 0.89475(17) 0.61253(7) 0.0444(4) Uani 1 1 d . . . . .
H13A H 0.596205 0.957855 0.595636 0.067 Uiso 1 1 calc R U . . .
H13B H 0.582560 0.901157 0.653710 0.067 Uiso 1 1 calc R U . . .
H13C H 0.504056 0.904056 0.599931 0.067 Uiso 1 1 calc R U . . .
C14 C 0.69236(11) 0.75807(16) 0.61533(8) 0.0431(4) Uani 1 1 d . . . . .
H14A H 0.710035 0.677116 0.606667 0.065 Uiso 1 1 calc R U . . .
H14B H 0.707419 0.771039 0.656173 0.065 Uiso 1 1 calc R U . . .
H14C H 0.722245 0.817435 0.596535 0.065 Uiso 1 1 calc R U . . .
C15 C 0.22303(9) 0.61254(14) 0.40676(6) 0.0348(3) Uani 1 1 d . . . . .
H15A H 0.246956 0.546925 0.432221 0.052 Uiso 1 1 calc R U . . .
H15B H 0.238110 0.600245 0.370031 0.052 Uiso 1 1 calc R U . . .
H15C H 0.159974 0.613879 0.402009 0.052 Uiso 1 1 calc R U . . .
C16 C 0.21665(9) 0.88665(14) 0.39422(6) 0.0327(3) Uani 1 1 d . . . . .
H16A H 0.153652 0.878908 0.387981 0.049 Uiso 1 1 calc R U . . .
H16B H 0.234127 0.887147 0.357823 0.049 Uiso 1 1 calc R U . . .
H16C H 0.234792 0.961801 0.414250 0.049 Uiso 1 1 calc R U . . .
B1 B 0.41954(10) 0.74331(13) 0.38511(7) 0.0245(3) Uani 1 1 d . . . . .
O3 O 0.250000 0.77362(17) 0.500000 0.0406(4) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0185(2) 0.0337(2) 0.0241(2) 0.00378(13) 0.00342(14) 0.00204(13)
Si2 0.0181(2) 0.0372(2) 0.01626(19) 0.00077(13) 0.00369(14) -0.00022(13)
O1 0.0280(5) 0.0560(7) 0.0218(5) 0.0036(5) 0.0082(4) 0.0066(5)
O2 0.0280(5) 0.0459(6) 0.0199(5) -0.0010(4) 0.0073(4) 0.0048(4)
C1 0.0228(7) 0.0342(8) 0.0215(6) 0.0011(5) 0.0061(5) 0.0008(5)
C2 0.0205(6) 0.0313(7) 0.0199(6) 0.0014(5) 0.0063(5) 0.0006(5)
C3 0.0314(8) 0.0435(8) 0.0226(7) 0.0022(6) 0.0124(6) 0.0055(6)
C4 0.0324(7) 0.0380(8) 0.0197(6) 0.0001(5) 0.0095(5) 0.0055(6)
C5 0.0447(9) 0.0521(10) 0.0375(8) -0.0027(7) 0.0158(7) -0.0087(8)
C6 0.0408(9) 0.0579(11) 0.0406(9) 0.0008(8) 0.0156(7) 0.0168(8)
C7 0.0491(9) 0.0442(9) 0.0350(8) -0.0054(7) 0.0045(7) 0.0009(7)
C8 0.0475(9) 0.0512(10) 0.0296(7) 0.0100(7) 0.0117(7) 0.0102(8)
C9 0.0305(7) 0.0503(10) 0.0359(8) 0.0093(7) 0.0047(6) -0.0072(7)
C10 0.0375(8) 0.0461(9) 0.0391(8) -0.0016(7) 0.0018(6) 0.0158(7)
C11 0.0246(7) 0.0421(8) 0.0266(7) 0.0034(6) 0.0007(5) 0.0019(6)
C12 0.0509(10) 0.0690(13) 0.0296(8) 0.0156(8) 0.0019(7) -0.0117(9)
C13 0.0423(9) 0.0563(11) 0.0321(8) -0.0066(7) 0.0018(7) 0.0090(8)
C14 0.0286(8) 0.0568(11) 0.0378(9) 0.0009(7) -0.0063(7) 0.0047(7)
C15 0.0303(7) 0.0356(8) 0.0371(8) 0.0048(6) 0.0042(6) -0.0031(6)
C16 0.0302(7) 0.0369(8) 0.0312(7) -0.0007(6) 0.0071(6) 0.0039(6)
B1 0.0232(7) 0.0298(8) 0.0212(7) -0.0001(5) 0.0068(6) -0.0001(5)
O3 0.0214(7) 0.0808(12) 0.0202(7) 0.000 0.0061(5) 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C10 1.8673(16) . ?
Si1 C9 1.8681(16) . ?
Si1 C1 1.8876(14) . ?
Si1 C11 1.9064(15) . ?
Si2 O3 1.6239(4) . ?
Si2 C15 1.8590(16) . ?
Si2 C16 1.8597(15) . ?
Si2 C2 1.8768(14) . ?
O1 B1 1.3616(18) . ?
O1 C3 1.4577(16) . ?
O2 B1 1.3773(18) . ?
O2 C4 1.4640(15) . ?
C1 C2 1.3524(19) . ?
C1 H1 0.9500 . ?
C2 B1 1.5659(19) . ?
C3 C5 1.512(2) . ?
C3 C6 1.523(2) . ?
C3 C4 1.561(2) . ?
C4 C8 1.515(2) . ?
C4 C7 1.525(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.532(2) . ?
C11 C12 1.535(2) . ?
C11 C14 1.539(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C10 Si1 C9 111.06(8) . . ?
C10 Si1 C1 111.24(7) . . ?
C9 Si1 C1 110.37(6) . . ?
C10 Si1 C11 108.60(7) . . ?
C9 Si1 C11 108.64(7) . . ?
C1 Si1 C11 106.79(6) . . ?
O3 Si2 C15 109.56(8) . . ?
O3 Si2 C16 107.19(7) . . ?
C15 Si2 C16 111.18(7) . . ?
O3 Si2 C2 108.94(4) . . ?
C15 Si2 C2 108.61(6) . . ?
C16 Si2 C2 111.32(6) . . ?
B1 O1 C3 108.33(11) . . ?
B1 O2 C4 107.60(11) . . ?
C2 C1 Si1 131.74(11) . . ?
C2 C1 H1 114.1 . . ?
Si1 C1 H1 114.1 . . ?
C1 C2 B1 123.55(12) . . ?
C1 C2 Si2 119.83(10) . . ?
B1 C2 Si2 116.55(10) . . ?
O1 C3 C5 107.65(12) . . ?
O1 C3 C6 107.84(12) . . ?
C5 C3 C6 110.21(14) . . ?
O1 C3 C4 102.50(10) . . ?
C5 C3 C4 113.72(13) . . ?
C6 C3 C4 114.27(13) . . ?
O2 C4 C8 108.41(12) . . ?
O2 C4 C7 105.86(12) . . ?
C8 C4 C7 109.45(13) . . ?
O2 C4 C3 102.49(10) . . ?
C8 C4 C3 115.53(13) . . ?
C7 C4 C3 114.27(13) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 108.74(14) . . ?
C13 C11 C14 108.60(13) . . ?
C12 C11 C14 108.43(13) . . ?
C13 C11 Si1 110.82(10) . . ?
C12 C11 Si1 110.40(11) . . ?
C14 C11 Si1 109.79(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 B1 O2 112.56(12) . . ?
O1 B1 C2 126.19(13) . . ?
O2 B1 C2 121.22(12) . . ?
Si2 O3 Si2 167.52(13) 2_556 . ?

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
C10 Si1 C1 C2 -63.26(15) . . . . ?
C9 Si1 C1 C2 60.49(15) . . . . ?
C11 Si1 C1 C2 178.40(13) . . . . ?
Si1 C1 C2 B1 0.5(2) . . . . ?
Si1 C1 C2 Si2 177.55(8) . . . . ?
O3 Si2 C2 C1 3.58(14) . . . . ?
C15 Si2 C2 C1 -115.69(11) . . . . ?
C16 Si2 C2 C1 121.57(11) . . . . ?
O3 Si2 C2 B1 -179.21(11) . . . . ?
C15 Si2 C2 B1 61.52(11) . . . . ?
C16 Si2 C2 B1 -61.21(11) . . . . ?
B1 O1 C3 C5 99.22(14) . . . . ?
B1 O1 C3 C6 -141.88(13) . . . . ?
B1 O1 C3 C4 -20.97(15) . . . . ?
B1 O2 C4 C8 -143.51(13) . . . . ?
B1 O2 C4 C7 99.14(13) . . . . ?
B1 O2 C4 C3 -20.89(14) . . . . ?
O1 C3 C4 O2 24.97(14) . . . . ?
C5 C3 C4 O2 -90.92(13) . . . . ?
C6 C3 C4 O2 141.34(12) . . . . ?
O1 C3 C4 C8 142.64(13) . . . . ?
C5 C3 C4 C8 26.74(18) . . . . ?
C6 C3 C4 C8 -101.00(16) . . . . ?
O1 C3 C4 C7 -89.04(14) . . . . ?
C5 C3 C4 C7 155.07(13) . . . . ?
C6 C3 C4 C7 27.33(17) . . . . ?
C3 O1 B1 O2 8.73(17) . . . . ?
C3 O1 B1 C2 -173.37(13) . . . . ?
C4 O2 B1 O1 8.76(16) . . . . ?
C4 O2 B1 C2 -169.25(12) . . . . ?
C1 C2 B1 O1 14.1(2) . . . . ?
Si2 C2 B1 O1 -163.04(12) . . . . ?
C1 C2 B1 O2 -168.21(13) . . . . ?
Si2 C2 B1 O2 14.69(17) . . . . ?
C15 Si2 O3 Si2 27.09(5) . . . 2_556 ?
C16 Si2 O3 Si2 147.84(5) . . . 2_556 ?
C2 Si2 O3 Si2 -91.59(5) . . . 2_556 ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055

_shelx_res_file                  
;
TITL mk-57_auto_a.res in I2/a
    DATA-II.res
    created by SHELXL-2018/3 at 09:38:53 on 02-Sep-2021
REM Old TITL MK-57_auto in I2/a
REM SHELXT solution in I2/a: R1 0.162, Rweak 0.006, Alpha 0.042
REM <I/s> 0.465 for 47 systematic absences, Orientation as input
REM Formula found by SHELXT: C34 O5 Cl4
CELL 1.54184 15.825479 11.139282 24.27014 90 102.231 90
ZERR 4 0.000143 0.000101 0.000203 0 0.0009 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H B O Si
UNIT 128 272 8 20 16

L.S. 4 0 0
PLAN  11
SIZE 0.3 0.2 0.07
TEMP -143.15
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\DATA-II.hkl">
REM </olex2.extras>

WGHT    0.064700    1.902300
FVAR       1.93183
SI1   5    0.564867    0.755650    0.514294    11.00000    0.01850    0.03366 =
         0.02411    0.00378    0.00342    0.00204
SI2   5    0.268618    0.757775    0.437126    11.00000    0.01808    0.03725 =
         0.01626    0.00077    0.00369   -0.00022
O1    4    0.500261    0.711387    0.379328    11.00000    0.02798    0.05603 =
         0.02183    0.00362    0.00817    0.00662
O2    4    0.363420    0.760482    0.334004    11.00000    0.02798    0.04590 =
         0.01995   -0.00097    0.00735    0.00483
C1    1    0.443076    0.760852    0.493012    11.00000    0.02277    0.03422 =
         0.02152    0.00110    0.00609    0.00076
AFIX  43
H1    2    0.414949    0.768045    0.523767    11.00000   -1.20000
AFIX   0
C2    1    0.388559    0.756208    0.441968    11.00000    0.02048    0.03128 =
         0.01987    0.00142    0.00628    0.00056
C3    1    0.504326    0.723975    0.320165    11.00000    0.03139    0.04347 =
         0.02259    0.00221    0.01237    0.00555
C4    1    0.406984    0.719739    0.289840    11.00000    0.03238    0.03801 =
         0.01966    0.00014    0.00949    0.00553
C5    1    0.547779    0.842438    0.313635    11.00000    0.04472    0.05214 =
         0.03750   -0.00273    0.01582   -0.00871
AFIX 137
H5A   2    0.512168    0.908332    0.322887    11.00000   -1.50000
H5B   2    0.554588    0.851159    0.274630    11.00000   -1.50000
H5C   2    0.604747    0.844616    0.339154    11.00000   -1.50000
AFIX   0
C6    1    0.558209    0.620503    0.305175    11.00000    0.04084    0.05785 =
         0.04056    0.00080    0.01558    0.01679
AFIX 137
H6A   2    0.617742    0.627701    0.326825    11.00000   -1.50000
H6B   2    0.557983    0.623068    0.264782    11.00000   -1.50000
H6C   2    0.533575    0.544160    0.314272    11.00000   -1.50000
AFIX   0
C7    1    0.372611    0.593807    0.273875    11.00000    0.04915    0.04417 =
         0.03495   -0.00538    0.00453    0.00085
AFIX 137
H7A   2    0.388008    0.540845    0.306715    11.00000   -1.50000
H7B   2    0.398166    0.562913    0.243285    11.00000   -1.50000
H7C   2    0.309563    0.596717    0.261362    11.00000   -1.50000
AFIX   0
C8    1    0.381348    0.802260    0.239446    11.00000    0.04754    0.05124 =
         0.02962    0.01001    0.01166    0.01018
AFIX 137
H8A   2    0.319772    0.791651    0.222753    11.00000   -1.50000
H8B   2    0.415561    0.782724    0.211389    11.00000   -1.50000
H8C   2    0.392127    0.885784    0.251596    11.00000   -1.50000
AFIX   0
C9    1    0.613338    0.884092    0.482324    11.00000    0.03053    0.05031 =
         0.03589    0.00934    0.00470   -0.00722
AFIX 137
H9A   2    0.598103    0.877614    0.441138    11.00000   -1.50000
H9B   2    0.676377    0.882226    0.495025    11.00000   -1.50000
H9C   2    0.590961    0.959817    0.494038    11.00000   -1.50000
AFIX   0
C10   1    0.607759    0.609224    0.494616    11.00000    0.03748    0.04606 =
         0.03914   -0.00157    0.00178    0.01580
AFIX 137
H10A  2    0.588705    0.544535    0.516509    11.00000   -1.50000
H10B  2    0.671084    0.611961    0.502703    11.00000   -1.50000
H10C  2    0.586000    0.594328    0.454308    11.00000   -1.50000
AFIX   0
C11   1    0.594049    0.771577    0.594290    11.00000    0.02462    0.04206 =
         0.02663    0.00341    0.00066    0.00191
C12   1    0.548968    0.673952    0.622197    11.00000    0.05086    0.06901 =
         0.02964    0.01562    0.00193   -0.01166
AFIX 137
H12A  2    0.486248    0.686078    0.612133    11.00000   -1.50000
H12B  2    0.568669    0.678631    0.663236    11.00000   -1.50000
H12C  2    0.563199    0.594804    0.609044    11.00000   -1.50000
AFIX   0
C13   1    0.566760    0.894753    0.612535    11.00000    0.04229    0.05625 =
         0.03210   -0.00656    0.00181    0.00901
AFIX 137
H13A  2    0.596205    0.957855    0.595636    11.00000   -1.50000
H13B  2    0.582560    0.901157    0.653710    11.00000   -1.50000
H13C  2    0.504056    0.904056    0.599931    11.00000   -1.50000
AFIX   0
C14   1    0.692360    0.758065    0.615326    11.00000    0.02865    0.05676 =
         0.03785    0.00094   -0.00631    0.00467
AFIX 137
H14A  2    0.710035    0.677116    0.606667    11.00000   -1.50000
H14B  2    0.707419    0.771039    0.656173    11.00000   -1.50000
H14C  2    0.722245    0.817435    0.596535    11.00000   -1.50000
AFIX   0
C15   1    0.223025    0.612537    0.406757    11.00000    0.03032    0.03562 =
         0.03710    0.00485    0.00421   -0.00308
AFIX 137
H15A  2    0.246956    0.546925    0.432221    11.00000   -1.50000
H15B  2    0.238110    0.600245    0.370031    11.00000   -1.50000
H15C  2    0.159974    0.613879    0.402009    11.00000   -1.50000
AFIX   0
C16   1    0.216652    0.886649    0.394221    11.00000    0.03021    0.03689 =
         0.03117   -0.00067    0.00707    0.00388
AFIX 137
H16A  2    0.153652    0.878908    0.387981    11.00000   -1.50000
H16B  2    0.234127    0.887147    0.357823    11.00000   -1.50000
H16C  2    0.234792    0.961801    0.414250    11.00000   -1.50000
AFIX   0
B1    3    0.419540    0.743307    0.385108    11.00000    0.02325    0.02979 =
         0.02125   -0.00008    0.00677   -0.00007
O3    4    0.250000    0.773621    0.500000    10.50000    0.02144    0.08079 =
         0.02022    0.00000    0.00612    0.00000
HKLF 4




REM  mk-57_auto_a.res in I2/a
REM wR2 = 0.1114, GooF = S = 1.045, Restrained GooF = 1.045 for all data
REM R1 = 0.0376 for 3670 Fo > 4sig(Fo) and 0.0440 for all 4300 data
REM 206 parameters refined using 0 restraints

END

WGHT      0.0647      1.9023

REM Highest difference peak  0.548,  deepest hole -0.313,  1-sigma level  0.055
Q1    1   0.5002  0.7974  0.3801  11.00000  0.05    0.55
Q2    1   0.3793  0.6809  0.3405  11.00000  0.05    0.40
Q3    1   0.2500  0.6999  0.5000  10.50000  0.05    0.38
Q4    1   0.4034  0.7528  0.4193  11.00000  0.05    0.32
Q5    1   0.3374  0.7615  0.4389  11.00000  0.05    0.28
Q6    1   0.4973  0.7574  0.5014  11.00000  0.05    0.27
Q7    1   0.5807  0.7638  0.5622  11.00000  0.05    0.27
Q8    1   0.5959  0.8233  0.5001  11.00000  0.05    0.23
Q9    1   0.5835  0.6649  0.5012  11.00000  0.05    0.22
Q10   1   0.4165  0.6190  0.2554  11.00000  0.05    0.22
Q11   1   0.2336  0.8589  0.4151  11.00000  0.05    0.21
;
_shelx_res_checksum              12323

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   3 -12  -5 29.1858 56.1784   8
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   3  13  -8-1.84165 16.6752   9
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   4   0 -28 10952.4 313.145   6
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   4   0 -10 130883. 1012.34  17
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   4   0 -10 128477. 1216.66  19
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   4   0  -8 29364.8 531.343  19
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   4   0  -6 102314. 901.383  19
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   4   0  -6 109208. 657.548  17
   4   0  -6 111725. 944.633   3
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   4   0  -4 23107.0 255.000  17
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   4   0  -2 96086.2 771.796   3
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   4   0   4 328942. 961.921  20
   4   0   4 329497. 1502.75  21
   4   0   4 328728. 1560.87   3
   4   0   6 4915.37 150.249  20
   4   0   6 5414.92 227.325  21
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   4   0   6 4950.01 214.070   3
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   4   0  10 30629.8 506.299  20
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   4   0  12 65789.1 1065.21  21
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   4   1 -29 702.759 73.8625   5
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   4  -1 -27 999.747 102.094   5
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   4  -1 -19 245.768 70.1574   5
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   4   1 -11 313.676 79.9588  19
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   4  -1 -11 266.369 72.0427  19
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   4   1  -7 7389.74 159.647  17
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   4   1  -7 7228.45 264.709  19
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   4  -1  -7 7441.72 254.847   3
   4   1  -5 9299.54 276.991  19
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   4   1  -5 9545.90 107.851  17
   4  -1  -5 9746.89 227.696  17
   4   1  -5 9350.40 271.336   3
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   4  -1  -5 9495.46 264.023   3
   4  -1  -3 11.7844 22.6496  17
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   4   1  -3 2.36355 35.9902   3
   4  -1  -3-18.3001 28.9042   3
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   4  -1  -1 306.081 43.8897  17
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   4   1  -1 314.450 44.7116  21
   4   1  -1 355.126 54.3978   3
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   4  -1  -1 326.474 57.6754   3
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   4   1   1 3516.82 125.660  21
   4   1   1 3409.02 146.080   3
   4  -1   1 3662.24 156.970   3
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   4  -1   3 204.311 47.9634  21
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   4   1   3 138.633 44.6024  21
   4   1   3 156.129 44.2961   3
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   4  -1   3 133.979 45.6447   3
   4   1   5 7972.53 254.916  21
   4  -1   5 7703.26 249.762  21
   4   1   5 8272.85 210.529  20
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  -4   1  -5 7934.00 229.533   2
   4  -1   5 7851.69 265.831   3
   4   1   5 7964.23 248.963   3
   4   1   7-121.068 51.5890  21
   4  -1   7 8.72479 48.6237  21
   4   1   7-27.4014 25.4119  20
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   4   1   9 1623.59 130.953  20
   4  -1   9 1517.38 144.882  21
   4   1   9 1699.34 153.122  21
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   4   1  11 2123.36 163.886  20
   4   1  11 1795.56 186.760  21
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   4   1  13 757.938 139.900  21
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   4   1  15 332.290 149.453  21
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   4  -1  15 247.384 106.885   4
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   4   1  17 1281.35 204.048  21
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   4  -1  17 1971.78 232.011   4
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   4   2 -30 1834.69 91.7401   5
   4   2 -28 9029.44 273.578   5
   4  -2 -28 9265.38 272.293   6
   4   2 -28 9002.04 266.436   6
   4   2 -26 12283.7 353.184  16
   4   2 -26 11803.0 361.787   6
   4  -2 -26 12750.2 376.139   6
   4   2 -26 12673.0 379.133   5
   4   2 -24 569.505 95.9222  16
   4   2 -24 431.528 67.8658  13
   4   2 -24 558.083 103.282   6
   4  -2 -24 531.480 91.2973   5
   4   2 -24 525.740 92.2498   5
   4  -2 -24 498.096 97.2653   6
   4   2 -22 2376.63 188.632  16
   4  -2 -22 2194.71 180.289   5
   4   2 -22 2114.26 190.655   5
   4   2 -22 2142.47 179.947   6
   4  -2 -22 2191.07 188.086   6
   4   2 -20 383.399 170.597  19
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   4  -2 -20 518.507 125.870  17
   4  -2 -20 341.166 86.9404   5
   4   2 -20 304.649 85.3912   5
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   4   2 -20 269.861 93.1744   6
   4  -2 -20 300.504 96.7177   6
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   4   2 -18 10051.8 525.001  19
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   4  -2 -18 10363.2 478.403  17
   4   2 -18 10153.9 374.248   5
   4  -2 -18 10144.5 358.142   5
  -4  -2  18 10556.4 534.379   4
   4   2 -18 10779.8 375.544   6
   4  -2 -18 11232.0 383.857   6
  -4   2  16 127284. 1680.15  20
   4   2 -16 123206. 1668.29  19
  -4   2  16 123737. 1642.30  18
   4  -2 -16 116198. 1494.17  17
   4  -2 -16 115727. 1475.07   3
  -4  -2  16 111780. 1600.83   4
  -4   2  16 123802. 1479.91   4
   4  -2 -14 41352.0 764.570  19
  -4   2  14 43456.7 737.689  21
   4   2 -14 42970.6 917.813  19
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   4  -2 -14 43701.1 842.595  17
  -4   2  14 42835.4 788.790   4
   4  -2 -14 42291.4 819.949   3
  -4   2  12 9515.00 388.937  20
   4  -2 -12 8938.06 325.713  19
   4   2 -12 8872.85 386.547  19
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   4  -2 -12 9041.93 349.758  17
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   4  -2 -12 9467.02 356.224   3
  -4  -2  12 8546.10 368.849   4
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  -4   2  10 61224.8 689.596  21
   4   2 -10 54329.6 875.886  19
   4  -2 -10 58850.9 802.164  17
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   4  -2 -10 57845.0 793.679   3
  -4  -2  10 58714.0 875.479   4
  -4   2  10 57632.8 705.396   4
   4   2  -8 8146.67 308.038  19
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   4  -2  -8 8989.74 286.678  17
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   4  -2  -8 8575.12 279.742   3
  -4  -2   8 8692.85 302.999   4
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   4   2  -6 12603.6 347.232  19
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   4  -2  -6 13320.1 319.021  17
  -4  -2   6 13735.0 345.234   4
  -4   2   6 13253.0 208.559   4
   4  -2  -6 13230.4 316.809   3
  -4   2   4 1290.53 52.1117  21
  -4   2   4 1215.65 97.4752  20
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   4   2  -4 1552.71 114.766  19
   4  -2  -4 1328.06 95.6422  17
  -4  -2   4 1451.04 113.602  18
   4   2  -4 1396.46 106.422   3
  -4  -2   4 1252.92 102.960   4
   4  -2  -4 1219.37 93.1788   3
  -4   2   2 19263.2 195.443  21
  -4  -2   2 18480.6 377.437  18
  -4   2   2 18356.5 294.139  20
   4   2  -2 19163.5 331.513  21
  -4   2   2 19449.0 359.219  18
   4  -2  -2 19375.9 354.376  17
   4  -2  -2 20346.3 364.174   3
   4   2  -2 20477.1 362.109   3
  -4  -2   2 19016.1 383.381   1
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   7 -11   6 585.747 87.0081  15
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   7 -12   5 24.1231 32.5506  15
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   8   0 -28 3350.88 159.828   5
   8   0 -26 551.354 92.1079   5
   8   0 -24 151.480 76.0842   5
   8   0 -22 264.399 70.2290   5
   8   0 -22 220.306 88.3165   6
   8   0 -20 10130.0 392.058   5
   8   0 -20 9109.69 379.106   6
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   8   0 -18 2582.90 197.396   5
   8   0 -18 2245.70 280.388   3
   8   0 -18 2518.63 199.231   6
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   8   0 -16 443.447 84.5398   5
   8   0 -16 547.491 141.727   3
   8   0 -16 598.060 92.3978   6
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   8   4  -4 132578. 1412.42   3
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   8  -4  -4 132382. 1415.35   3
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   8  -6   8 35251.1 677.809   7
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   8  -7  -7 93.4091 66.5011   7
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   8  -7  -5 2400.55 179.794   7
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   8  -7  -3 1449.73 196.641  17
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   8  -7  -1 517.142 137.999  17
   8   7  -1 99.3025 53.1890   9
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   8   7   1 1393.29 138.145   9
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   8  -7   1 1308.77 140.624   7
   8  -7   3 4499.45 260.862  15
   8   7   3 4550.00 317.660  21
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   8   7   3 4497.24 228.685   9
   8  -7   3 4427.60 242.714   7
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   8  -7   5 162.527 73.1354  15
   8   7   5 162.090 64.3963   9
   8  -7   5 180.683 75.1248   7
   8  -7   7 1687.92 169.402  15
   8   7   7 1550.94 138.133   9
   8  -7   7 1836.92 160.314   7
   8  -7   9 2527.58 207.071  15
   8   7   9 2564.04 171.900   9
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   8  -7  11 328.859 86.5434  15
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   8  -7  15 139.553 64.4255  15
   8  -7  17-48.6702 49.3553  15
   8  -7  19 1189.89 85.7622  15
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   8   8 -24 19.5553 22.8085  13
   8   8 -22 145.144 46.2734  13
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   8   8 -20 1523.35 123.553  16
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   8   8 -18 572.343 95.3288  13
   8   8 -16-29.7643 45.8938  13
   8   8 -16-9.62147 63.1942  16
   8  -8 -16-1.59902 52.6798   8
   8   8 -14 8304.57 332.331  16
   8   8 -14 8250.02 334.027  13
   8  -8 -14 8614.83 324.671   8
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   9   6   1 630.436 92.6710  16
   9  -6   1 565.869 89.5153  15
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   9   6   5 5478.39 360.487  21
   9   6   5 5304.66 251.541   9
   9  -6   5 5550.24 269.224   7
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   9  -6   7-20.8578 48.2453  15
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  13  -3  16 2226.46 121.615  15
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  13   4 -21 21.6811 43.9174  16
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  13   4 -15 307.717 89.2976  16
  13  -4 -15 342.306 82.9231  11
  13   4 -15 347.000 79.5346  13
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  13   4 -13 120.050 62.7452  16
  13  -4 -13 103.820 74.2346  11
  13   4 -13 103.939 49.7842  13
  13  -4 -13 44.1329 57.5172   7
  13   4 -11 1907.53 172.421  16
  13   4 -11 1940.46 168.425  13
  13  -4 -11 1926.09 168.393  11
  13  -4 -11 1904.62 167.030   7
  13  -4  -9 87.1577 49.9864  11
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  13   5 -16 1885.92 159.215  16
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  13  -5 -16 1880.39 150.257  11
  13  -5 -16 2289.95 166.251   7
  13   5 -14 12726.0 412.643  16
  13   5 -14 12496.2 395.542  13
  13  -5 -14 11847.1 386.382  11
  13  -5 -14 12474.8 396.940   7
  13  -5 -12 686.153 98.2164  14
  13   5 -12 618.744 103.786  16
  13   5 -12 717.774 100.220  13
  13  -5 -12 684.545 103.920  11
  13  -5 -12 661.048 108.210   7
  13   5 -10 5832.45 286.393  16
  13  -5 -10 5442.57 245.195  14
  13   5 -10 5517.80 274.831  13
  13  -5 -10 5454.20 271.930  11
  13   5 -10 5625.27 247.372   9
  13  -5 -10 5318.52 269.008   7
  13  -5  -8 6134.09 266.531  14
  13   5  -8 5944.02 287.484  13
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  13  -5  -8 5800.89 281.615   7
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  13  -5  -2 187.983 72.1308  14
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  13   5   2 24511.8 545.006   9
  13  -5   2 22980.2 514.907   7
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  13   5   4 9340.07 334.235   9
  13  -5   4 8614.42 305.423   7
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  13  -5   6 31.8156 36.4616  15
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  13  -5   8 38.2683 50.1128  15
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  13   5   8 53.4929 45.1849   9
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  13   5  10 461.896 74.0341   9
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  13   5  12 1174.51 93.7809   9
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  13  -5  14 637.893 72.0426  15
 -13  -5 -14 641.499 69.5367  10
  13   6 -21 158.967 44.0541  16
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  13   6 -19 202.299 57.3625  16
  13   6 -19 159.363 53.4751  13
  13   6 -17 320.891 80.8766  16
  13   6 -17 287.354 70.8462  13
  13  -6 -17 368.545 69.7313   7
  13   6 -15-20.1405 49.7436  16
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  13  -6 -15-14.3180 48.3173   7
  13   6 -13 48.8199 50.3190  16
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  13   6 -13 6.81166 53.6869  13
  13  -6 -13-7.54547 37.5264   7
  13   6 -11 347.766 81.1979  16
  13  -6 -11 299.383 83.3446  11
  13   6 -11 372.521 77.5599  13
  13   6 -11 351.954 83.4567   9
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  13   6  -9 7.96493 52.5368  16
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  13   6  -7 95.3752 67.3382  16
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  13   6  -7 103.862 58.3216   9
  13  -6  -7 169.619 70.1703   7
  13  -6  -5-23.7415 37.7585  14
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  13   6  -5 28.0343 55.5415   9
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  13  -6  -3 61.2642 46.3857  14
  13   6  -3 99.7343 63.3379  13
  13   6  -3 64.1481 54.2244   9
  13  -6  -3 142.107 55.6652   7
  13  -6  -1 505.032 86.2764  14
  13   6  -1 447.877 78.9798  13
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  13   6   1 998.911 121.996   9
  13  -6   1 920.674 115.181   7
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  13   6   3 549.386 91.7405   9
  13  -6   3 550.347 85.1297   7
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  13   6   5 585.857 93.7873   9
  13  -6   5 569.869 80.1061   7
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  13  -6   7 935.070 104.126  15
  13   6   7 949.612 108.073   9
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  13  -6   9 336.491 63.5619  15
  13   6   9 351.986 63.6591   9
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  13  -6  11 231.197 58.5906  15
 -13  -6 -11 208.142 57.0759  10
  13   6  11 215.446 48.1100   9
  13  -6  13 845.513 71.9042  15
  13   7 -20 255.013 44.0521  16
  13   7 -20 269.822 48.7174  13
  13   7 -18 760.325 81.7858  16
  13   7 -18 677.573 78.6360  13
  13   7 -16 3104.65 170.821  16
  13   7 -16 3089.44 168.363  13
  13  -7 -16 3221.16 161.847   7
  13   7 -14 10263.8 319.911  13
  13   7 -14 10362.1 327.284  16
  13  -7 -14 10499.6 314.018   7
  13   7 -12 1753.94 143.608  13
  13   7 -12 1818.99 148.265  16
  13   7 -12 1819.25 126.917   9
  13  -7 -12 1843.87 147.452   7
  13   7 -10 6940.29 282.309  13
  13   7 -10 7022.33 286.196  16
  13   7 -10 6462.35 253.138   9
  13  -7 -10 6806.34 282.465   7
  13   7  -8 609.552 95.9903  13
  13   7  -8 646.897 94.9778  16
  13   7  -8 573.953 83.2286   9
  13  -7  -8 549.647 94.2937   7
  13   7  -6 321.288 75.8026  16
  13   7  -6 282.904 69.8464  13
  13   7  -6 276.482 78.6750   9
  13  -7  -6 281.312 74.2810   7
  13   7  -4 1998.99 151.964  13
  13   7  -4 2102.04 158.019   9
  13  -7  -4 1910.33 157.042   7
  13   7  -2 241.141 56.5972  13
  13   7  -2 303.048 75.1351   9
  13  -7  -2 293.933 77.9418   7
  13   7   0 29.0619 61.0472   9
  13  -7   0 42.7481 63.1412   7
  13   7   2 2953.45 177.205   9
  13  -7   2 2731.18 175.365   7
  13   7   4 3161.82 178.985   9
  13  -7   4 3048.77 175.809   7
  13   7   6 484.957 74.7781   9
  13   7   8 66.0406 45.2450   9
  13  -7  10 3195.11 148.422  15
  13   7  10 2844.00 123.250   9
  13  -7  12 4155.00 139.233  15
  13   8 -19-2.48074 22.0648  13
  13   8 -17 709.708 71.0610  13
  13   8 -17 669.193 67.0436  16
  13   8 -15-17.0578 41.5234  16
  13   8 -15-5.36614 35.3776  13
  13   8 -13 1601.93 123.085  13
  13   8 -13 1532.78 118.745  16
  13  -8 -13 1693.88 121.214   7
  13   8 -11 323.999 73.0931  16
  13   8 -11 404.775 70.8494  13
  13   8 -11 388.984 65.6062   9
  13  -8 -11 334.196 72.5681   7
  13   8  -9 1575.02 126.543  13
  13   8  -9 1635.42 130.058  16
  13   8  -9 1701.84 128.486   9
  13  -8  -9 1874.36 144.725   7
  13   8  -7 106.108 51.2001  13
  13   8  -7 137.287 64.1892   9
  13  -8  -7 51.7495 61.8494   7
  13   8  -5 339.278 66.2281  13
  13   8  -5 455.469 80.0929   9
  13  -8  -5 422.336 83.2765   7
  13   8  -3 997.040 94.7302  13
  13   8  -3 964.109 104.062   9
  13  -8  -3 940.776 111.710   7
  13   8  -1 195.777 58.4338   9
  13  -8  -1 204.660 73.6529   7
  13   8   1 37.6028 50.8044   9
  13  -8   1-24.3954 46.0698   7
  13   8   3 718.785 88.7096   9
  13   8   5 455.212 63.7712   9
  13   8   7 420.838 54.1812   9
  13   9 -14 2336.64 107.352  13
  13   9 -12 1003.81 79.4616  13
  13   9 -10 2707.68 129.798  13
  13   9 -10 3038.78 141.320   9
  13  -9 -10 3092.22 151.532   7
  13   9  -8 2399.75 127.011  13
  13   9  -8 2522.10 138.034   9
  13  -9  -8 2662.67 148.844   7
  13   9  -6 307.918 48.2701  13
  13   9  -6 355.758 63.2153   9
  13  -9  -6 395.366 68.8953   7
  13   9  -4 696.817 85.6807   9
  13  -9  -4 866.858 99.2515   7
  13   9  -2 10.3935 36.3109   9
  13  -9  -2 6.79243 53.9503   7
  13   9   0 960.979 89.8591   9
  13  -9   0 883.804 94.3013   7
  13   9   2 3321.69 149.718   9
  13   9   4 3912.42 146.286   9
  13   9   6 86.4882 27.8394   9
  13  10  -9 76.4881 32.1215   9
 -13 -10   9 32.0178 25.5580   8
  13  10  -7 987.115 77.1541   9
  13 -10  -7 985.997 79.4864   7
  13  10  -5 500.807 58.9415   9
  13 -10  -5 482.189 57.8426   7
  13  10  -3 199.819 48.2435   9
  13  10  -1 68.7710 30.9459   9
  13  10   1 76.7559 25.4012   9
  14   0 -24 3350.46 144.079  11
  14   0 -24 3543.76 147.116   7
  14   0 -22 247.269 58.5080  11
  14   0 -22 146.235 52.5254   7
  14   0 -20 3592.60 200.036  11
  14   0 -20 3617.92 196.177   7
  14   0 -18 416.968 85.6473  11
  14   0 -18 443.484 79.7942   7
  14   0 -16 13.0256 57.3047  11
  14   0 -16 8.92836 46.3745   7
  14   0 -14 27997.6 627.135  11
  14   0 -14 28675.5 607.394   7
  14   0 -12 7901.82 298.433  13
  14   0 -12 7905.28 336.296  11
  14   0 -12 7768.33 295.524  16
  14   0 -12 7891.49 317.530   7
  14   0 -10 1128.43 125.136  13
  14   0 -10 1361.68 151.170  11
  14   0 -10 1234.25 125.749  16
  14   0 -10 1323.02 136.681   7
  14   0  -8 91.9895 53.1145  13
  14   0  -8 32.6737 56.2633  11
  14   0  -8-0.81472 43.4167   7
  14   0  -6 16177.2 451.293  13
  14   0  -6 15469.3 461.333  11
  14   0  -4 497.131 93.6797  11
  14   0  -2 1990.67 162.995  14
  14   0  -2 2106.97 171.430   9
  14   0   0 10464.8 362.886  14
  14   0   0 10228.0 356.035   9
  14   0   2 6.66311 46.3470  14
  14   0   2 117.575 61.9327   9
  14   0   4 9457.51 341.596  14
  14   0   4 9611.84 355.844   9
 -14   0  -4 9685.99 364.436  10
  14   0   6 1113.64 131.912   9
 -14   0  -6 1094.86 128.298  10
  14   0   8 7872.59 311.263   9
 -14   0  -8 8076.57 316.003  10
 -14   0 -10 16573.8 423.768  10
  14   0  12 7674.04 268.377  15
 -14   0 -12 7359.03 255.125  10
  14   0  14 497.992 66.0035  15
 -14   0 -14 475.824 77.0022   6
 -14   0 -14 412.532 55.7750  10
  14   0  16 133.070 34.4365  15
 -14   0 -16 109.098 39.8930   6
  14  -1 -25 60.1733 26.4903  11
  14  -1 -25 92.4416 28.5628   7
  14   1 -25 55.8189 26.9766   7
  14   1 -23 9.26591 32.8778  11
  14  -1 -23 45.1349 42.0094  11
  14  -1 -23 101.719 40.7643   7
  14   1 -23 105.975 36.6312   7
  14  -1 -21 585.662 86.7204  11
  14   1 -21 391.449 63.2707  11
  14  -1 -21 465.814 80.3761   7
  14   1 -19 1159.48 119.011  11
  14  -1 -19 1425.98 141.428  11
  14  -1 -19 1312.67 131.734   7
  14  -1 -17 92.4920 51.8944  11
  14   1 -17 33.1273 42.0607  11
  14  -1 -17 71.0739 51.5535   7
  14   1 -15 30.3338 42.0363  16
  14   1 -15 16.9439 41.9532  11
  14   1 -15-4.13939 37.0438  13
  14  -1 -15 3.02086 65.9176  11
  14  -1 -15 103.100 46.1610   7
  14   1 -13 61.1493 54.8486  16
  14   1 -13 55.0624 51.0923  11
  14  -1 -13 76.8392 63.3962  11
  14   1 -13 41.2307 45.6752  13
  14  -1 -13 30.2663 48.6973   7
  14   1 -11 16.4082 41.6819  16
  14   1 -11 29.9952 42.0186  11
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  14   1 -11-90.3023 54.8241  13
  14  -1 -11-43.8615 46.8878   7
  14   1 -11 60.6192 42.5919   7
  14   1  -9 298.362 76.6922  11
  14  -1  -9 275.534 70.4581  11
  14   1  -9 328.975 84.6065  16
  14  -1  -9 351.704 73.0707  13
  14   1  -9 265.741 65.5698  13
  14  -1  -9 238.805 68.6733   7
  14   1  -9 263.648 68.6157   7
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  14   1  -3 273.512 73.7661   9
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  14   1   1 65.9041 74.1440   9
  14  -1   3 81.2113 43.5194  14
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  14   1   5 445.786 90.1017  14
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  14   1   5 470.076 91.8496   9
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  14   1   7 333.089 94.2574   9
  14  -1   9 297.149 62.5295  15
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  17   4 -13 233.023 46.0540  14
  17  -4 -13 183.283 57.2191  11
  17   4 -13 268.324 54.4335  13
  17  -4 -13 253.999 55.0726   7
  17   4 -11 882.805 75.6554  14
  17   4 -11 1057.22 100.242  13
  17  -4 -11 1017.92 93.0963  14
  17  -4 -11 1195.87 101.041   7
  17  -4  -9 269.322 62.3680  14
  17  -4  -9 360.656 64.8180   7
  17  -4  -7-60.0790 53.5042  14
  17  -4  -7 14.0398 25.6750   7
  17  -4  -5 76.3093 47.5290  14
  17  -4  -5 4.64122 38.2557   7
  17  -4  -3 234.432 62.4482  14
 -17  -4   1 102.775 59.4763  10
  17   4  -1 185.084 44.3360   9
 -17  -4  -1 216.474 59.4566  10
  17   4   1 141.652 49.0346   9
  17   4   3 395.268 61.0371   9
 -17  -4  -3 426.592 72.8876  10
  17   4   5 1628.97 99.1693   9
 -17  -4  -5 1659.14 107.453  10
 -17  -4  -7 161.056 35.1461  10
  17  -5 -16 196.112 40.7747   7
  17   5 -14 1596.43 95.3851  13
  17  -5 -14 1449.69 92.7626   7
  17   5 -12 9783.36 254.782  13
  17  -5 -12 9687.67 248.092   7
  17   5 -10 5003.48 195.242  13
  17  -5 -10 4701.67 178.274   7
  17  -5  -8 1363.70 103.754   7
  17  -5  -6 288.504 53.2493   7
  17  -5  -4 7656.19 213.989   7
 -17  -5   4 8798.02 264.392  10
  17   5  -2 5333.98 190.401   9
 -17  -5   2 5542.97 210.432  10
  17   5   0 2186.87 123.411   9
 -17  -5   0 2162.53 131.039  10
 -17  -5  -2 215.169 47.8432  10
  17   5   2 213.964 46.7293   9
  17   5   4 356.728 50.8739   9
 -17  -5  -4 393.091 50.0209  10
  17  -6 -13 872.218 69.0347   7
  17  -6 -11 733.728 69.1851   7
  17  -6  -9 1165.44 86.2223   7
  17  -6  -7 23.4980 31.1320   7
  17  -6  -5 270.434 47.4946   7
  17   6  -3 24.9779 30.3805   9
  17  -6  -3 49.9601 29.0082   7
  17   6  -1 224.619 46.5916   9
  17   6   1 58.6788 31.6656   9
  17   6   3 342.388 41.4103   9
  17  -7  -8 348.938 42.8131   7
  17  -7  -6 135.451 31.8319   7
  18   0 -18 6026.31 159.674  14
  18   0 -16 10831.4 248.263  14
  18   0 -16 8599.04 185.065   7
  18   0 -14 534.954 67.3343  14
  18   0 -14 448.284 45.4011   7
  18   0 -12 35.1441 34.7430  14
  18   0 -10 979.303 97.6865  14
  18   0  -8 1139.01 106.855  14
  18   0  -6 2558.17 149.554  14
  18   0  -4 12462.3 318.420  14
  18   0  -2 14558.5 334.380  14
 -18   0   2 14913.9 346.697  10
 -18   0   0 13612.4 316.441  10
 -18   0  -2 962.086 85.2589  10
 -18   0  -4 325.378 43.7178  10
  18  -1 -17 2.67385 19.2865  14
  18   1 -17 46.7529 31.1638  14
  18  -1 -17-4.57771 21.8867   7
  18  -1 -15 691.695 68.1695  14
  18   1 -15 667.526 73.4303  14
  18  -1 -15 621.631 69.4715  11
  18  -1 -15 574.637 55.2344   7
  18  -1 -13 17.2928 34.5554  14
  18   1 -13 29.4064 29.3637  14
  18  -1 -13-3.56537 21.0100   7
  18  -1 -11 8.97978 37.4698  14
  18   1 -11-38.9298 40.1154  14
  18  -1  -9 37.6170 41.6282  14
  18   1  -9 76.8234 44.5946  14
  18  -1  -7-2.42220 40.8842  14
  18   1  -7 48.0428 41.4188  14
  18  -1  -5 57.0046 41.5168  14
  18   1  -5-27.4450 33.6602  14
  18  -1  -3 446.825 74.3381  14
  18   1  -3 449.033 69.4356  14
 -18   1   3 509.376 72.9721  10
  18   1  -1 30.0798 34.2508  14
  18  -1  -1 7.30162 40.0796  14
 -18   1   1 90.0999 35.2301  10
 -18  -1   1 41.9383 46.1568  10
 -18   1  -1 119.227 40.6849  10
 -18  -1  -1 294.368 58.5878  10
 -18  -1  -3 15.2368 31.5935  10
 -18  -1  -5 39.2711 28.1681  10
  18   2 -16 11222.8 230.087  14
  18  -2 -16 11271.1 220.241   7
  18   2 -14 1335.62 91.3083  14
  18  -2 -14 1280.53 92.3005  14
  18  -2 -14 1325.25 85.9684   7
  18  -2 -12 41.1716 39.0417  14
  18   2 -12 59.3124 33.3423  14
  18  -2 -12 18.6136 18.4781   7
  18   2 -10 996.579 87.2778  14
  18  -2 -10 923.418 93.7184  14
  18  -2 -10 850.205 74.2728   7
  18  -2  -8 1242.01 105.814  14
  18   2  -8 1075.15 91.4944  14
  18  -2  -6 2366.12 144.023  14
  18   2  -6 2186.35 124.428  14
  18  -2  -4 13585.9 332.874  14
  18   2  -4 13054.7 287.630  14
  18  -2  -2 6437.27 226.726  14
 -18  -2   2 6869.81 242.744  10
 -18  -2   0 2834.99 155.149  10
 -18  -2  -2 782.300 79.5698  10
 -18  -2  -4 227.360 49.5346  10
  18   3 -15 177.527 33.7182  14
  18  -3 -15 199.223 37.3675   7
  18  -3 -13 20.9636 21.6483  14
  18   3 -13 3.33695 13.1824  14
  18  -3 -13-0.55258 18.8134   7
  18  -3 -11 56.9274 32.6376  14
  18   3 -11 43.7444 27.1539  14
  18  -3 -11 24.8751 23.7378   7
  18  -3  -9 284.122 59.5974  14
  18   3  -9 320.722 50.5687  14
  18  -3  -9 388.278 47.2914   7
  18  -3  -7-11.5984 39.3050  14
  18   3  -7 14.3826 27.4641  14
  18  -3  -5 96.5869 46.3481  14
  18  -3  -3 375.385 63.4654  14
 -18  -3   3 295.311 62.8987  10
 -18  -3   1 261.192 59.5701  10
 -18  -3  -1 1035.96 91.7585  10
 -18  -3  -3 272.923 51.6242  10
 -18  -3  -5 38.4696 21.2222  10
  18  -4 -14 2672.47 106.136   7
  18  -4 -12 89.1791 29.4926   7
  18  -4 -10 2521.50 114.300   7
  18  -4  -8 624.606 67.6011  14
  18  -4  -8 417.976 53.7313   7
  18  -4  -6 2099.50 118.175  14
 -18  -4   4 13434.4 310.513  10
 -18  -4   2 3657.11 160.213  10
 -18  -4   0-20.4356 38.7902  10
  18   4   2 498.171 51.7807   9
 -18  -4  -2 601.266 63.9570  10
  18  -5 -11 22.1260 24.9498   7
  18  -5  -9 53.3268 21.0192   7
 -18  -5   7-1.73467 34.9286  10
  18  -5  -7 23.8303 11.7986   7
 -18  -5   5 1168.25 84.3576  10
 -18  -5   3 48.7808 36.8134  10
 -18  -5   1 109.469 35.7559  10
  19   0 -15 10.9085 15.1431  14
  19   0 -13-8.32091 24.2784  14
  19   0 -11 1.77804 25.5812  14
  19   0  -9 5.06367 31.5992  14
  19   0  -7-7.70405 24.0860  14
  19   0  -5-19.7162 24.9920  14
 -19   0   5-27.9662 22.6926  10
 -19   0   3 0.78195 22.9425  10
 -19   0   1 1.16991 16.2845  10
  19  -1 -14-12.6248 25.6600  14
  19   1 -14 21.5355 22.1250  14
  19  -1 -12 3866.70 142.370  14
  19   1 -12 3856.52 136.423  14
  19  -1 -10 7147.10 202.748  14
  19   1 -10 7188.60 194.723  14
  19  -1  -8 4562.14 167.891  14
  19   1  -8 4578.19 159.555  14
  19  -1  -6 12117.9 272.903  14
  19   1  -6 11021.0 241.806  14
  19   1  -4 561.013 57.3546  14
  19  -1  -4 604.803 67.4362  14
 -19  -1   4 763.158 76.1800  10
 -19  -1   2 38.0828 30.6613  10
 -19  -1   0 71.3394 32.8744  10
  19  -2 -13 218.694 37.2241  14
  19  -2 -11 118.618 33.9193  14
  19   2 -11 15.1252 22.2592  14
  19  -2  -9 650.275 66.8319  14
  19   2  -9 525.627 49.9235  14
  19  -2  -7 223.957 47.4844  14
  19   2  -7 193.223 32.2406  14
  19  -2  -5-16.6134 23.5036  14
 -19  -2   5 18.5847 29.0764  10
 -19  -2   3 23.2316 34.8125  10
 -19  -2   1 15.4768 19.7488  10
 -19  -2  -1 160.953 36.1993  10
  19  -3 -10 7429.41 178.842  14
  19  -3  -8 1032.97 73.8538  14
 -19  -3   6 2472.18 120.393  10
 -19  -3   4 233.841 44.5389  10
 -19  -3   2 247.439 46.5475  10
 -19  -3   0 93.1799 28.9947  10
 -19  -4   7 579.648 57.6699  10
 -19  -4   5 53.2466 25.8708  10
   0   0   0    0.00    0.00   0

TITL MK-57_auto in I2/a
REM I2/a (#15 in standard setting)
CELL 1.54184  15.825479  11.139282  24.270140  90.0000 102.2310  90.0000
ZERR   18.00   0.000143   0.000101   0.000203   0.0000   0.0009   0.0000
LATT  2
SYMM -x+1/2, y,-z
SFAC C H N O
UNIT 198.00 180.00 18.00 18.00
REM  CrysAlisPro recorded range (K): Min=134.7; max=135.7; aver:135.2
TEMP -138
TREF
HKLF 4
END
;
_shelx_hkl_checksum              41679

####################################################################### 
# 
# 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_DATA_IV
_database_code_depnum_ccdc_archive 'CCDC 2184400'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 B O2 Si'
_chemical_formula_sum            'C26 H29 B O2 Si'
_chemical_formula_weight         412.39

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.0492(2)
_cell_length_b                   10.2286(3)
_cell_length_c                   13.2850(3)
_cell_angle_alpha                71.204(2)
_cell_angle_beta                 84.767(2)
_cell_angle_gamma                87.048(2)
_cell_volume                     1158.91(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3608
_cell_measurement_theta_min      3.5190
_cell_measurement_theta_max      48.6780

_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.031
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5384
_diffrn_reflns_number            29645
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         76.435
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4823
_reflns_number_gt                4398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.4398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4823
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.63285(3) 0.68140(3) 0.60999(2) 0.01987(9) Uani 1 1 d . . . . .
O1 O 0.65476(9) 0.45713(8) 0.86431(6) 0.02540(19) Uani 1 1 d . . . . .
O2 O 0.82874(11) 0.31345(9) 0.81663(7) 0.0306(2) Uani 1 1 d . . . . .
C1 C 0.71617(13) 0.50264(12) 0.66202(9) 0.0225(2) Uani 1 1 d . . . . .
C2 C 0.75912(17) 0.43159(14) 0.59505(11) 0.0347(3) Uani 1 1 d . . . . .
H2A H 0.796986 0.339643 0.622053 0.042 Uiso 1 1 calc R U . . .
H2B H 0.751704 0.473167 0.520569 0.042 Uiso 1 1 calc R U . . .
C3 C 0.68180(15) 0.34543(13) 0.96276(10) 0.0276(3) Uani 1 1 d . . . . .
C4 C 0.83286(16) 0.28370(14) 0.93143(10) 0.0327(3) Uani 1 1 d . . . . .
C5 C 0.55372(19) 0.24733(16) 0.98418(12) 0.0430(3) Uani 1 1 d . . . . .
H5A H 0.459594 0.298470 0.986714 0.064 Uiso 1 1 calc R U . . .
H5B H 0.562804 0.174368 1.052616 0.064 Uiso 1 1 calc R U . . .
H5C H 0.556102 0.205861 0.927033 0.064 Uiso 1 1 calc R U . . .
C6 C 0.68501(17) 0.40571(15) 1.05273(10) 0.0357(3) Uani 1 1 d . . . . .
H6A H 0.753100 0.483119 1.030940 0.054 Uiso 1 1 calc R U . . .
H6B H 0.718927 0.334488 1.115975 0.054 Uiso 1 1 calc R U . . .
H6C H 0.585077 0.438537 1.069512 0.054 Uiso 1 1 calc R U . . .
C7 C 0.96640(17) 0.3570(2) 0.94734(12) 0.0473(4) Uani 1 1 d . . . . .
H7A H 1.056237 0.325447 0.914007 0.071 Uiso 1 1 calc R U . . .
H7B H 0.976404 0.335816 1.023822 0.071 Uiso 1 1 calc R U . . .
H7C H 0.952683 0.456921 0.914464 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8521(2) 0.12912(17) 0.98250(13) 0.0567(5) Uani 1 1 d . . . . .
H8A H 0.771169 0.082104 0.965111 0.085 Uiso 1 1 calc R U . . .
H8B H 0.850426 0.106979 1.060065 0.085 Uiso 1 1 calc R U . . .
H8C H 0.947338 0.098222 0.955377 0.085 Uiso 1 1 calc R U . . .
C9 C 0.65752(13) 0.74277(12) 0.46002(9) 0.0231(2) Uani 1 1 d . . . . .
C10 C 0.79686(14) 0.73806(13) 0.40524(10) 0.0290(3) Uani 1 1 d . . . . .
H10 H 0.880783 0.704156 0.444874 0.035 Uiso 1 1 calc R U . . .
C11 C 0.81509(16) 0.78164(14) 0.29473(11) 0.0346(3) Uani 1 1 d . . . . .
H11 H 0.910325 0.776607 0.259432 0.042 Uiso 1 1 calc R U . . .
C12 C 0.69358(18) 0.83264(15) 0.23593(11) 0.0377(3) Uani 1 1 d . . . . .
H12 H 0.705449 0.862150 0.160215 0.045 Uiso 1 1 calc R U . . .
C13 C 0.55534(17) 0.84050(15) 0.28749(11) 0.0370(3) Uani 1 1 d . . . . .
H13 H 0.472452 0.876641 0.247239 0.044 Uiso 1 1 calc R U . . .
C14 C 0.53759(15) 0.79543(13) 0.39848(10) 0.0283(3) Uani 1 1 d . . . . .
H14 H 0.441908 0.800567 0.433125 0.034 Uiso 1 1 calc R U . . .
C15 C 0.72299(13) 0.80786(12) 0.65998(9) 0.0224(2) Uani 1 1 d . . . . .
C16 C 0.71612(14) 0.79084(13) 0.76929(10) 0.0277(3) Uani 1 1 d . . . . .
H16 H 0.669513 0.712018 0.818724 0.033 Uiso 1 1 calc R U . . .
C17 C 0.77616(15) 0.88704(14) 0.80676(11) 0.0331(3) Uani 1 1 d . . . . .
H17 H 0.771416 0.873026 0.881220 0.040 Uiso 1 1 calc R U . . .
C18 C 0.84307(15) 1.00359(14) 0.73547(12) 0.0347(3) Uani 1 1 d . . . . .
H18 H 0.883231 1.069901 0.760955 0.042 Uiso 1 1 calc R U . . .
C19 C 0.85106(15) 1.02284(14) 0.62707(12) 0.0331(3) Uani 1 1 d . . . . .
H19 H 0.897039 1.102332 0.578051 0.040 Uiso 1 1 calc R U . . .
C20 C 0.79177(14) 0.92580(13) 0.58993(10) 0.0275(3) Uani 1 1 d . . . . .
H20 H 0.798117 0.939928 0.515415 0.033 Uiso 1 1 calc R U . . .
C21 C 0.42974(13) 0.68556(12) 0.65185(9) 0.0226(2) Uani 1 1 d . . . . .
C22 C 0.33971(14) 0.57166(13) 0.67146(10) 0.0272(3) Uani 1 1 d . . . . .
H22 H 0.383353 0.485852 0.669734 0.033 Uiso 1 1 calc R U . . .
C23 C 0.18716(15) 0.58209(15) 0.69347(11) 0.0339(3) Uani 1 1 d . . . . .
H23 H 0.127438 0.503841 0.706043 0.041 Uiso 1 1 calc R U . . .
C24 C 0.12193(14) 0.70634(16) 0.69712(11) 0.0356(3) Uani 1 1 d . . . . .
H24 H 0.017596 0.713433 0.711622 0.043 Uiso 1 1 calc R U . . .
C25 C 0.20922(15) 0.82001(15) 0.67958(11) 0.0349(3) Uani 1 1 d . . . . .
H25 H 0.165076 0.904919 0.683026 0.042 Uiso 1 1 calc R U . . .
C26 C 0.36102(15) 0.80974(13) 0.65700(10) 0.0292(3) Uani 1 1 d . . . . .
H26 H 0.419942 0.888428 0.644734 0.035 Uiso 1 1 calc R U . . .
B1 B 0.73304(15) 0.42480(13) 0.78227(11) 0.0229(3) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.01980(16) 0.02010(15) 0.01868(15) -0.00498(12) -0.00170(11) 0.00130(11)
O1 0.0291(4) 0.0248(4) 0.0196(4) -0.0048(3) -0.0014(3) 0.0076(3)
O2 0.0388(5) 0.0301(5) 0.0202(4) -0.0064(3) -0.0032(4) 0.0147(4)
C1 0.0219(6) 0.0226(5) 0.0220(6) -0.0060(4) -0.0025(4) 0.0013(4)
C2 0.0506(8) 0.0284(6) 0.0244(6) -0.0084(5) -0.0064(6) 0.0100(6)
C3 0.0330(7) 0.0262(6) 0.0203(6) -0.0039(5) -0.0017(5) 0.0064(5)
C4 0.0412(8) 0.0334(7) 0.0197(6) -0.0053(5) -0.0040(5) 0.0155(6)
C5 0.0491(9) 0.0406(8) 0.0340(8) -0.0059(6) 0.0060(6) -0.0096(7)
C6 0.0423(8) 0.0422(8) 0.0226(6) -0.0118(6) -0.0033(5) 0.0116(6)
C7 0.0340(8) 0.0751(12) 0.0325(8) -0.0172(8) -0.0079(6) 0.0124(7)
C8 0.0896(14) 0.0386(8) 0.0301(8) -0.0004(6) -0.0032(8) 0.0345(9)
C9 0.0255(6) 0.0203(5) 0.0227(6) -0.0057(4) -0.0014(4) -0.0012(4)
C10 0.0268(6) 0.0325(6) 0.0277(6) -0.0099(5) 0.0005(5) -0.0046(5)
C11 0.0367(7) 0.0375(7) 0.0299(7) -0.0126(6) 0.0094(5) -0.0128(6)
C12 0.0537(9) 0.0366(7) 0.0198(6) -0.0051(5) 0.0016(6) -0.0089(6)
C13 0.0458(8) 0.0364(7) 0.0261(7) -0.0051(5) -0.0096(6) 0.0042(6)
C14 0.0303(6) 0.0281(6) 0.0247(6) -0.0061(5) -0.0036(5) 0.0034(5)
C15 0.0193(5) 0.0217(5) 0.0260(6) -0.0078(5) -0.0023(4) 0.0025(4)
C16 0.0290(6) 0.0267(6) 0.0278(6) -0.0096(5) -0.0005(5) -0.0015(5)
C17 0.0344(7) 0.0373(7) 0.0323(7) -0.0173(6) -0.0029(5) -0.0015(6)
C18 0.0302(7) 0.0341(7) 0.0466(8) -0.0223(6) -0.0015(6) -0.0043(5)
C19 0.0305(7) 0.0262(6) 0.0418(8) -0.0105(6) 0.0023(6) -0.0048(5)
C20 0.0262(6) 0.0255(6) 0.0292(6) -0.0069(5) -0.0011(5) 0.0007(5)
C21 0.0223(6) 0.0264(6) 0.0172(5) -0.0046(4) -0.0022(4) 0.0020(4)
C22 0.0275(6) 0.0304(6) 0.0247(6) -0.0105(5) -0.0005(5) -0.0019(5)
C23 0.0266(7) 0.0455(8) 0.0310(7) -0.0137(6) 0.0007(5) -0.0088(6)
C24 0.0202(6) 0.0545(9) 0.0275(7) -0.0076(6) -0.0016(5) 0.0060(6)
C25 0.0305(7) 0.0360(7) 0.0307(7) -0.0028(6) -0.0003(5) 0.0126(6)
C26 0.0288(6) 0.0254(6) 0.0285(6) -0.0030(5) -0.0003(5) 0.0038(5)
B1 0.0239(6) 0.0215(6) 0.0227(6) -0.0068(5) -0.0022(5) 0.0030(5)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C21 1.8736(12) . ?
Si1 C1 1.8783(12) . ?
Si1 C15 1.8816(12) . ?
Si1 C9 1.8817(12) . ?
O1 B1 1.3661(15) . ?
O1 C3 1.4638(14) . ?
O2 B1 1.3752(15) . ?
O2 C4 1.4595(15) . ?
C1 C2 1.3398(17) . ?
C1 B1 1.5562(17) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 C6 1.5142(17) . ?
C3 C5 1.519(2) . ?
C3 C4 1.5547(17) . ?
C4 C8 1.5142(19) . ?
C4 C7 1.519(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.3980(17) . ?
C9 C10 1.4038(17) . ?
C10 C11 1.3866(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3923(18) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.3989(17) . ?
C15 C16 1.4017(17) . ?
C16 C17 1.3896(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3911(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3972(17) . ?
C21 C26 1.4041(17) . ?
C22 C23 1.3906(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3850(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Si1 C1 111.69(5) . . ?
C21 Si1 C15 106.89(5) . . ?
C1 Si1 C15 112.00(5) . . ?
C21 Si1 C9 108.52(5) . . ?
C1 Si1 C9 109.20(5) . . ?
C15 Si1 C9 108.41(5) . . ?
B1 O1 C3 107.40(9) . . ?
B1 O2 C4 106.70(9) . . ?
C2 C1 B1 115.78(11) . . ?
C2 C1 Si1 120.25(9) . . ?
B1 C1 Si1 123.91(8) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
O1 C3 C6 109.01(10) . . ?
O1 C3 C5 106.49(11) . . ?
C6 C3 C5 110.52(12) . . ?
O1 C3 C4 101.77(9) . . ?
C6 C3 C4 114.67(11) . . ?
C5 C3 C4 113.62(11) . . ?
O2 C4 C8 108.46(11) . . ?
O2 C4 C7 106.73(11) . . ?
C8 C4 C7 110.03(14) . . ?
O2 C4 C3 102.60(9) . . ?
C8 C4 C3 114.86(13) . . ?
C7 C4 C3 113.48(12) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.21(11) . . ?
C14 C9 Si1 121.27(9) . . ?
C10 C9 Si1 121.52(9) . . ?
C11 C10 C9 121.67(12) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.70(13) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.02(12) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.97(13) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 121.42(13) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 117.49(11) . . ?
C20 C15 Si1 121.65(9) . . ?
C16 C15 Si1 120.77(9) . . ?
C17 C16 C15 121.28(12) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.06(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.75(12) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.01(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.40(12) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 C26 117.65(11) . . ?
C22 C21 Si1 122.61(9) . . ?
C26 C21 Si1 119.59(9) . . ?
C23 C22 C21 120.96(12) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.22(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.84(12) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.89(13) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.44(13) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O1 B1 O2 112.90(10) . . ?
O1 B1 C1 124.50(10) . . ?
O2 B1 C1 122.60(11) . . ?

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
C21 Si1 C1 C2 109.62(12) . . . . ?
C15 Si1 C1 C2 -130.51(11) . . . . ?
C9 Si1 C1 C2 -10.41(13) . . . . ?
C21 Si1 C1 B1 -67.24(11) . . . . ?
C15 Si1 C1 B1 52.62(11) . . . . ?
C9 Si1 C1 B1 172.72(10) . . . . ?
B1 O1 C3 C6 145.18(11) . . . . ?
B1 O1 C3 C5 -95.57(12) . . . . ?
B1 O1 C3 C4 23.67(13) . . . . ?
B1 O2 C4 C8 146.13(13) . . . . ?
B1 O2 C4 C7 -95.35(13) . . . . ?
B1 O2 C4 C3 24.22(13) . . . . ?
O1 C3 C4 O2 -28.76(12) . . . . ?
C6 C3 C4 O2 -146.26(11) . . . . ?
C5 C3 C4 O2 85.29(13) . . . . ?
O1 C3 C4 C8 -146.22(12) . . . . ?
C6 C3 C4 C8 96.28(16) . . . . ?
C5 C3 C4 C8 -32.17(17) . . . . ?
O1 C3 C4 C7 85.99(12) . . . . ?
C6 C3 C4 C7 -31.51(16) . . . . ?
C5 C3 C4 C7 -159.96(12) . . . . ?
C21 Si1 C9 C14 6.55(11) . . . . ?
C1 Si1 C9 C14 128.51(10) . . . . ?
C15 Si1 C9 C14 -109.21(10) . . . . ?
C21 Si1 C9 C10 -173.64(10) . . . . ?
C1 Si1 C9 C10 -51.68(11) . . . . ?
C15 Si1 C9 C10 70.60(11) . . . . ?
C14 C9 C10 C11 -0.98(18) . . . . ?
Si1 C9 C10 C11 179.20(10) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C9 0.5(2) . . . . ?
C10 C9 C14 C13 0.40(19) . . . . ?
Si1 C9 C14 C13 -179.78(10) . . . . ?
C21 Si1 C15 C20 -115.89(10) . . . . ?
C1 Si1 C15 C20 121.48(10) . . . . ?
C9 Si1 C15 C20 0.92(11) . . . . ?
C21 Si1 C15 C16 60.50(11) . . . . ?
C1 Si1 C15 C16 -62.13(11) . . . . ?
C9 Si1 C15 C16 177.31(9) . . . . ?
C20 C15 C16 C17 -0.39(18) . . . . ?
Si1 C15 C16 C17 -176.92(10) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C15 0.2(2) . . . . ?
C16 C15 C20 C19 -0.08(18) . . . . ?
Si1 C15 C20 C19 176.42(10) . . . . ?
C1 Si1 C21 C22 -28.58(11) . . . . ?
C15 Si1 C21 C22 -151.41(10) . . . . ?
C9 Si1 C21 C22 91.85(10) . . . . ?
C1 Si1 C21 C26 156.00(9) . . . . ?
C15 Si1 C21 C26 33.17(11) . . . . ?
C9 Si1 C21 C26 -83.57(10) . . . . ?
C26 C21 C22 C23 1.07(18) . . . . ?
Si1 C21 C22 C23 -174.43(10) . . . . ?
C21 C22 C23 C24 -0.52(19) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C24 C25 C26 C21 -0.3(2) . . . . ?
C22 C21 C26 C25 -0.67(18) . . . . ?
Si1 C21 C26 C25 174.98(10) . . . . ?
C3 O1 B1 O2 -9.57(14) . . . . ?
C3 O1 B1 C1 169.57(11) . . . . ?
C4 O2 B1 O1 -10.32(15) . . . . ?
C4 O2 B1 C1 170.51(12) . . . . ?
C2 C1 B1 O1 -157.53(13) . . . . ?
Si1 C1 B1 O1 19.47(18) . . . . ?
C2 C1 B1 O2 21.54(18) . . . . ?
Si1 C1 B1 O2 -161.46(10) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.037

_shelx_res_file                  
;
TITL DATA_IV.res in P-1
    DATA_IV.res
    created by SHELXL-2019/2 at 11:42:11 on 06-Jul-2022
REM Formula found by SHELXT: C26 O3 Cl
CELL 1.54184 9.049175 10.228559 13.285004 71.2042 84.7666 87.0482
ZERR 2 0.000228 0.000275 0.000348 0.0024 0.0021 0.0021
LATT 1
SFAC C H B O Si
UNIT 52 58 2 4 2

L.S. 10 0 0
PLAN  5
SIZE 0.25 0.08 0.08
TEMP -143.15
CONF
list 4
MORE -1
BOND $H
HTAB
fmap 2 53
ACTA

WGHT    0.037400    0.439800
FVAR       9.37784
SI1   5    0.632855    0.681398    0.609994    11.00000    0.01980    0.02010 =
         0.01868   -0.00498   -0.00170    0.00130
O1    4    0.654762    0.457134    0.864314    11.00000    0.02912    0.02477 =
         0.01963   -0.00475   -0.00145    0.00760
O2    4    0.828738    0.313448    0.816632    11.00000    0.03883    0.03013 =
         0.02017   -0.00636   -0.00320    0.01472
C1    1    0.716167    0.502637    0.662018    11.00000    0.02188    0.02261 =
         0.02205   -0.00604   -0.00250    0.00134
C2    1    0.759117    0.431593    0.595053    11.00000    0.05062    0.02840 =
         0.02444   -0.00842   -0.00641    0.00998
AFIX  93
H2A   2    0.796986    0.339643    0.622053    11.00000   -1.20000
H2B   2    0.751704    0.473167    0.520569    11.00000   -1.20000
AFIX   0
C3    1    0.681804    0.345427    0.962765    11.00000    0.03302    0.02616 =
         0.02028   -0.00392   -0.00169    0.00638
C4    1    0.832863    0.283700    0.931433    11.00000    0.04123    0.03337 =
         0.01968   -0.00527   -0.00395    0.01554
C5    1    0.553715    0.247331    0.984181    11.00000    0.04909    0.04062 =
         0.03397   -0.00591    0.00598   -0.00964
AFIX 137
H5A   2    0.459594    0.298470    0.986714    11.00000   -1.50000
H5B   2    0.562804    0.174368    1.052616    11.00000   -1.50000
H5C   2    0.556102    0.205861    0.927033    11.00000   -1.50000
AFIX   0
C6    1    0.685009    0.405709    1.052732    11.00000    0.04225    0.04225 =
         0.02259   -0.01185   -0.00333    0.01161
AFIX 137
H6A   2    0.753100    0.483119    1.030940    11.00000   -1.50000
H6B   2    0.718927    0.334488    1.115975    11.00000   -1.50000
H6C   2    0.585077    0.438537    1.069512    11.00000   -1.50000
AFIX   0
C7    1    0.966398    0.356974    0.947344    11.00000    0.03399    0.07513 =
         0.03246   -0.01720   -0.00787    0.01239
AFIX 137
H7A   2    1.056237    0.325447    0.914007    11.00000   -1.50000
H7B   2    0.976404    0.335816    1.023822    11.00000   -1.50000
H7C   2    0.952683    0.456921    0.914464    11.00000   -1.50000
AFIX   0
C8    1    0.852150    0.129118    0.982500    11.00000    0.08958    0.03855 =
         0.03011   -0.00042   -0.00325    0.03445
AFIX 137
H8A   2    0.771169    0.082104    0.965111    11.00000   -1.50000
H8B   2    0.850426    0.106979    1.060065    11.00000   -1.50000
H8C   2    0.947338    0.098222    0.955377    11.00000   -1.50000
AFIX   0
C9    1    0.657522    0.742775    0.460018    11.00000    0.02553    0.02028 =
         0.02275   -0.00575   -0.00144   -0.00119
C10   1    0.796858    0.738061    0.405235    11.00000    0.02683    0.03250 =
         0.02775   -0.00993    0.00050   -0.00458
AFIX  43
H10   2    0.880783    0.704156    0.444874    11.00000   -1.20000
AFIX   0
C11   1    0.815093    0.781637    0.294734    11.00000    0.03666    0.03753 =
         0.02986   -0.01260    0.00941   -0.01276
AFIX  43
H11   2    0.910325    0.776607    0.259432    11.00000   -1.20000
AFIX   0
C12   1    0.693576    0.832638    0.235934    11.00000    0.05372    0.03663 =
         0.01982   -0.00508    0.00162   -0.00891
AFIX  43
H12   2    0.705449    0.862150    0.160215    11.00000   -1.20000
AFIX   0
C13   1    0.555341    0.840500    0.287494    11.00000    0.04576    0.03642 =
         0.02605   -0.00507   -0.00963    0.00422
AFIX  43
H13   2    0.472452    0.876641    0.247239    11.00000   -1.20000
AFIX   0
C14   1    0.537588    0.795428    0.398476    11.00000    0.03034    0.02812 =
         0.02468   -0.00612   -0.00356    0.00341
AFIX  43
H14   2    0.441908    0.800567    0.433125    11.00000   -1.20000
AFIX   0
C15   1    0.722986    0.807862    0.659980    11.00000    0.01929    0.02169 =
         0.02603   -0.00782   -0.00233    0.00246
C16   1    0.716119    0.790844    0.769293    11.00000    0.02900    0.02669 =
         0.02781   -0.00959   -0.00055   -0.00154
AFIX  43
H16   2    0.669513    0.712018    0.818724    11.00000   -1.20000
AFIX   0
C17   1    0.776163    0.887040    0.806757    11.00000    0.03444    0.03727 =
         0.03226   -0.01728   -0.00290   -0.00150
AFIX  43
H17   2    0.771416    0.873026    0.881220    11.00000   -1.20000
AFIX   0
C18   1    0.843071    1.003591    0.735472    11.00000    0.03024    0.03412 =
         0.04661   -0.02228   -0.00154   -0.00433
AFIX  43
H18   2    0.883231    1.069901    0.760955    11.00000   -1.20000
AFIX   0
C19   1    0.851057    1.022840    0.627067    11.00000    0.03055    0.02619 =
         0.04182   -0.01052    0.00227   -0.00478
AFIX  43
H19   2    0.897039    1.102332    0.578051    11.00000   -1.20000
AFIX   0
C20   1    0.791766    0.925803    0.589932    11.00000    0.02623    0.02545 =
         0.02919   -0.00686   -0.00115    0.00067
AFIX  43
H20   2    0.798117    0.939928    0.515415    11.00000   -1.20000
AFIX   0
C21   1    0.429736    0.685564    0.651849    11.00000    0.02230    0.02635 =
         0.01719   -0.00463   -0.00224    0.00200
C22   1    0.339713    0.571663    0.671460    11.00000    0.02749    0.03045 =
         0.02466   -0.01047   -0.00046   -0.00186
AFIX  43
H22   2    0.383353    0.485852    0.669734    11.00000   -1.20000
AFIX   0
C23   1    0.187162    0.582089    0.693468    11.00000    0.02657    0.04551 =
         0.03100   -0.01368    0.00071   -0.00876
AFIX  43
H23   2    0.127438    0.503841    0.706043    11.00000   -1.20000
AFIX   0
C24   1    0.121927    0.706339    0.697120    11.00000    0.02016    0.05452 =
         0.02747   -0.00763   -0.00160    0.00601
AFIX  43
H24   2    0.017596    0.713433    0.711622    11.00000   -1.20000
AFIX   0
C25   1    0.209222    0.820011    0.679581    11.00000    0.03053    0.03603 =
         0.03070   -0.00278   -0.00028    0.01261
AFIX  43
H25   2    0.165076    0.904919    0.683026    11.00000   -1.20000
AFIX   0
C26   1    0.361022    0.809738    0.657003    11.00000    0.02880    0.02542 =
         0.02853   -0.00304   -0.00030    0.00383
AFIX  43
H26   2    0.419942    0.888428    0.644734    11.00000   -1.20000
AFIX   0
B1    3    0.733038    0.424802    0.782273    11.00000    0.02387    0.02151 =
         0.02274   -0.00684   -0.00221    0.00299
HKLF 4




REM  DATA_IV.res in P-1
REM wR2 = 0.0867, GooF = S = 1.051, Restrained GooF = 1.051 for all data
REM R1 = 0.0333 for 4398 Fo > 4sig(Fo) and 0.0368 for all 4823 data
REM 275 parameters refined using 0 restraints

END

WGHT      0.0374      0.4398

REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, -y+1, -z+2
HTAB C6 O1_$1

REM Highest difference peak  0.325,  deepest hole -0.268,  1-sigma level  0.037
Q1    1   0.6790  0.7566  0.6376  11.00000  0.05    0.33
Q2    1   0.7188  0.4627  0.7194  11.00000  0.05    0.30
Q3    1   0.6471  0.7181  0.5252  11.00000  0.05    0.29
Q4    1   0.5114  0.6821  0.6328  11.00000  0.05    0.25
Q5    1   0.6855  0.5770  0.6424  11.00000  0.05    0.23
;
_shelx_res_checksum              15058

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   1  -5   4 418.095 146.434  11
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   1  -5   5 6336.98 458.585  30
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   1  -5   5 7064.11 734.972   4
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   1  -5   6 21371.7 872.910  34
   1  -5   6 22162.2 884.624  18
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   1  -5   6 24167.8 1412.52   4
   1  -5   6 21113.5 850.219  22
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   1  -5   9 531.566 185.375  18
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   1  -5  11 10250.1 485.712  37
   1  -5  11 10846.4 496.603  51
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  -1   5 -11 10939.9 485.619  24
  -1   5 -12 2825.85 216.872  31
   1  -5  12 2692.55 214.136  37
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   1  -4 -16 925.650 119.929  20
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   1  -4 -12 12828.5 1089.77  59
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   1  -4 -12 14804.4 1205.68  12
   1  -4 -12 13561.1 1098.96  17
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   1  -4 -11 42748.3 1145.32  46
   1  -4 -11 43435.5 1965.64  59
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   1  -4 -11 43288.7 1986.75  12
   1  -4 -11 46253.9 1995.11  17
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   1  -4  -7 13521.8 761.647   3
   1  -4  -7 12722.3 842.638  12
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   1  -4  -5 38247.1 1212.30  59
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   1  -4  -5 37546.4 1052.79   3
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   1  -4  -4 49224.7 1111.35   3
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   1  -4  -4 47220.5 1311.37  12
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   1  -4  -3 21792.5 871.296  57
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   1  -4  -2 6622.09 452.452  59
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   1  -4  -1 1743.54 210.887  11
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   1  -4  -1 1699.58 270.507  17
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   1  -4   0 12822.9 674.149  17
   1  -4   0 13289.7 563.529  11
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   1  -4   0 12576.3 655.095   4
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  -1   4  -1 370064. 3453.63  55
   1  -4   1 346698. 3081.84  11
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   1  -4   1 354723. 2483.67   2
  -1   4  -1 371486. 3639.44  15
  -1   4  -1 358629. 3086.66   7
   1  -4   1 355426. 3642.03  17
   1  -4   1 357719. 3622.96   4
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   1  -4   2 26.2612 162.925   4
  -1   4  -2-54.5705 121.607   1
   1  -4   2 52.7808 90.6901  17
   1  -4   2-9.68383 74.7032   2
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   1  -4   2-286.728 147.047  11
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  -1   4  -3 32.8935 107.695  15
   1  -4   3 167.763 169.967   2
   1  -4   3 221.616 177.921  17
   1  -4   3 98.7186 78.4706  11
  -1   4  -3 179.247 126.429  10
   1  -4   3 210.164 155.888   4
  -1   4  -3 115.014 163.642   1
  -1   4  -4 82108.2 2027.47   1
   1  -4   4 79778.2 1833.46   2
   1  -4   4 82441.3 2103.72   4
  -1   4  -4 78129.2 2053.10  10
  -1   4  -4 79035.9 1851.40  15
   1  -4   4 78555.3 1878.46  11
  -1   4  -5 21217.7 1159.64  10
   1  -4   5 19337.7 1008.93   2
  -1   4  -5 19674.5 1094.13   1
   1  -4   5 17499.3 970.547  11
   1  -4   5 18474.8 1081.98   4
  -1   4  -5 18758.3 927.994  15
   1  -4   6 28522.3 1346.79   2
  -1   4  -6 30121.9 1487.63  10
   1  -4   6 27022.2 1394.38   4
   1  -4   7 36289.0 1652.75   2
   1  -4   7 37418.5 1151.27  18
   1  -4   7 38071.6 1140.18  22
  -1   4  -7 38244.7 1781.04  10
   1  -4   8 1478.74 273.838  51
  -1   4  -8 1424.18 479.044  59
  -1   4  -8 2065.45 285.910  35
  -1   4  -8 875.891 412.624  10
   1  -4   8 2194.51 320.123  18
   1  -4   8 1709.58 289.881  22
   1  -4   8 2031.58 283.896  19
   1  -4   8 1594.24 274.816  28
   1  -4   9 19405.6 854.848  37
  -1   4  -9 18519.8 1294.78  59
   1  -4   9 18293.5 832.579  51
  -1   4  -9 19181.5 759.409  35
  -1   4  -9 17380.2 1259.83  12
  -1   4  -9 19938.0 1386.04  10
   1  -4   9 19424.9 780.438  28
   1  -4   9 18272.8 765.486  19
   1  -4   9 17973.6 832.013  18
   1  -4  10 28046.6 972.022  51
   1  -4  10 29928.7 1004.05  37
   1  -4  10 29362.5 921.302  19
   1  -4  11 3112.97 319.979  51
   1  -4  11 3229.68 338.516  37
  -1   4 -11 3147.43 298.508  47
  -1   4 -12 1560.64 161.308  47
   1  -4  12 1994.06 233.695  37
  -1   4 -12 1779.33 207.954  24
  -1   4 -13 3712.29 229.447  31
   1  -4  13 4221.62 243.240  37
   1  -3 -16 6817.53 311.821  39
   1  -3 -16 6825.20 288.495  20
  -1   3  15 17395.4 586.404  52
  -1   3  15 17148.4 628.166  27
   1  -3 -15 18006.8 612.924  20
   1  -3 -14 20430.6 687.386  46
  -1   3  14 22780.0 784.911  52
   1  -3 -14 21724.9 779.245  20
  -1   3  14 20454.0 778.879  27
  -1   3  13 1534.55 263.493  52
  -1   3  13 1176.23 241.696  50
   1  -3 -13 1375.82 218.574  46
  -1   3  13 1842.39 285.789  27
   1  -3 -13 2121.07 448.184  17
  -1   3  12 1760.26 245.716  45
   1  -3 -12 2458.70 520.632  59
  -1   3  12 1981.79 272.316  41
  -1   3  12 1862.72 277.495  50
   1  -3 -12 1950.21 270.372  46
   1  -3 -12 2130.74 550.405  12
   1  -3 -12 2421.82 524.556  17
  -1   3  12 1980.20 303.690  27
  -1   3  11 48926.0 1235.71  45
  -1   3  11 48224.3 2009.31  56
  -1   3  11 49976.5 1349.29  50
   1  -3 -11 48002.1 1234.04  46
   1  -3 -11 47884.9 2065.40  59
   1  -3 -11 48271.5 2041.82  57
  -1   3  11 49312.8 1228.28  41
  -1   3  11 46007.0 1304.97  25
   1  -3 -11 49062.1 2083.88  12
  -1   3  11 50406.3 1343.90  27
   1  -3 -11 47943.6 2033.12  17
  -1   3  10 28895.2 1489.49  56
  -1   3  10 29279.1 932.142  41
   1  -3 -10 30487.4 1559.70  57
   1  -3 -10 28633.7 1507.01  59
   1  -3 -10 28476.4 915.510  46
  -1   3  10 29329.5 959.525  45
  -1   3  10 29529.0 1005.82  50
  -1   3  10 30416.4 1454.99   2
  -1   3  10 29275.5 997.623  25
   1  -3 -10 28753.7 1509.41  17
   1  -3 -10 29866.3 1567.44  12
  -1   3  10 28870.7 987.380  27
  -1   3   9 1259.59 359.038  56
   1  -3  -9 1437.64 338.888  59
   1  -3  -9 1515.84 376.526  57
   1  -3  -9 1223.36 310.950  17
  -1   3   9 1283.95 354.943  14
   1  -3  -9 1166.24 287.677  12
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   1  -3  -8 1575.00 319.728  59
   1  -3  -8 1178.56 329.920  57
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  -1   3   8 784.385 230.438  14
   1  -3  -8 1099.23 301.090  17
   1  -3  -8 511.699 248.339  12
  -1   3   8 887.099 182.493   2
   1  -3  -7 246.898 118.716  54
  -1   3   7 300.853 189.609  56
   1  -3  -7 474.289 196.769  59
   1  -3  -7 374.080 175.358  57
   1  -3  -7 249.857 213.223  17
  -1   3   7 315.499 159.862  14
  -1   3   7 180.449 106.594   2
   1  -3  -7 265.961 212.179  12
  -1   3   6 63325.2 1291.32  55
   1  -3  -6 61280.8 1589.44  59
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   1  -3  -6 61716.3 1307.73  54
   1  -3  -6 60067.7 1590.14  57
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   1  -3  -6 62187.3 1624.93  12
   1  -3  -6 61497.0 1192.60  10
   1  -3  -6 59856.9 1627.91  17
  -1   3   6 67308.8 1411.48   2
  -1   3   5 8679.93 572.165  56
   1  -3  -5 9047.37 484.028  54
   1  -3  -5 8654.80 552.905  59
  -1   3   5 9089.10 489.911  55
   1  -3  -5 8561.66 564.365  57
  -1   3   5 8963.25 505.208  16
  -1   3   5 8790.84 575.839  14
  -1   3   5 9273.37 458.202   2
   1  -3  -5 8641.44 403.340  10
   1  -3  -5 8522.07 570.886  12
   1  -3  -5 8771.86 580.069  17
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   1  -3  -4 29720.7 957.263  57
   1  -3  -4 27998.9 895.297  59
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   1  -3  -4 30221.9 992.170  17
  -1   3   4 29134.9 752.329  15
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   1  -3  -4 30251.4 861.570   3
   1  -3  -4 29368.0 948.003  12
   1  -3  -3 11474.4 531.839  59
   1  -3  -3 10650.3 554.737  57
  -1   3   3 11741.7 563.052  56
  -1   3   3 11094.3 532.976  55
  -1   3   3 11359.1 494.090  15
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   1  -3  -3 11025.2 543.190  12
  -1   3   3 10838.3 533.700  16
  -1   3   3 11392.5 555.912  14
   1  -3  -3 11894.2 498.860   3
   1  -3  -3 10962.9 565.153  17
   1  -3  -2 131740. 1671.25  59
  -1   3   2 144303. 1820.21  56
   1  -3  -2 139896. 1839.37  57
  -1   3   2 143553. 1852.83  55
   1  -3  -2 132262. 1735.49  12
   1  -3  -2 134186. 1857.14  17
  -1   3   2 139757. 1758.26  15
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   1   5   8 82590.9 2311.73  56
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   1   5   8 86768.7 2384.08  14
   1   5   8 89119.1 2481.16   5
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   1   5   9 53189.9 2010.60   5
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   2  -1  -1 330892. 2589.71   3
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   2   1   3 1660.17 210.139  14
   2   1   3 1607.45 198.367   9
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   2   1   3 1625.29 209.493  11
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   2   1   4 36108.0 975.105  11
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   2   1   5 10470.5 472.013  55
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   2   1   5 10556.4 600.191  11
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   2   2   1 185377. 1981.89  55
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   2   3  -9 73511.4 2620.80  58
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   2   3  -8 7715.77 846.756  10
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   2   3  -7 542.135 267.424   1
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   2   3  -6 9827.37 896.587   1
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   2   3  -6 9888.59 783.243  10
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   2   3  -4 1325.67 315.291   1
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   2   3  -4 1064.98 249.721   8
   2   3  -3 15233.4 596.194  55
   2   3  -3 13914.5 628.772  16
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   2   3  -3 15621.1 728.182  15
   2   3  -3 14343.1 747.319   8
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   2   3  -2 3965.42 328.950  55
   2   3  -2 3780.71 324.320   9
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   2   3  -1 460.462 149.285  55
   2   3  -1 496.200 99.3432   5
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   2   3  -1 215.951 128.469  14
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   2   3  -1 386.969 138.886   9
   2   3   0 129.101 135.314  55
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   2   3   0 26.8893 83.7929  14
   2   3   0 61.1873 104.318   9
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   2   3   0 230.697 99.9083   5
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   2   3   1 83.8146 67.6932  56
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   2   3   1 169.479 54.1384   3
   2   3   1 175.044 128.837  14
   2   3   1 27.4161 118.935   9
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   2   3   1 109.234 90.9399   5
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   2   3   2 176088. 1764.85  56
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   2   3   2 181289. 2253.86  55
   2   3   2 173827. 2221.73   9
   2   3   2 183254. 2213.32   5
   2   3   2 175179. 2151.69  14
  -2  -3  -2 184856. 2078.63  12
  -2  -3  -2 179260. 2011.96   6
  -2  -3  -3 259018. 2640.92  54
   2   3   3 248069. 2693.73  55
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  -2  -3  -3 252174. 2771.72  10
  -2  -3  -3 265259. 2499.67   6
   2   3   3 252879. 2782.73   5
   2   3   3 246552. 2254.37  13
   2   3   3 262233. 2763.92  14
  -2  -3  -3 263852. 2582.82  12
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   2   3   4 34100.2 1015.84  55
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   2   3   4 32365.8 973.673  16
   2   3   4 33176.1 1092.60   5
   2   3   4 34797.9 959.483  13
   2   3   4 32469.7 1050.22  14
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   2   3   5 983.105 200.154  55
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   2   3   5 782.247 231.812   5
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   3  -8   4 12426.9 645.504  30
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   3  -8   7 280.227 116.387  18
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   3  -7 -14 7884.34 324.495  39
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   3  -7 -11 24583.7 1425.71  17
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   3  -7  -2 25809.6 887.267  18
   3  -7  -2 23334.6 1347.43  17
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   3  -7  -1 31984.3 1031.64  30
   3  -7  -1 33186.1 1063.82  34
   3  -7  -1 30121.8 927.994  39
   3  -7  -1 35008.0 986.601  48
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   3  -7  -1 31214.6 1013.78  22
  -3   7   1 29431.1 1517.34  15
  -3   7   1 28595.3 1430.17   7
  -3   7   1 31472.0 1023.36  21
   3  -7  -1 32924.2 1015.76  18
   3  -7  -1 34299.9 1616.92  17
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   3  -1  -9 863.621 313.519  12
   3  -1  -8 57093.8 1986.78  58
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   3  -1  -6 105380. 2290.41  58
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   3  -1  -5 2859.00 335.615  59
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   3  -1  -4 10215.2 521.700  59
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   3  -1  -3 237630. 2162.42  57
   3  -1  -3 234445. 2119.60  59
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   3  -1  -3 229581. 2133.02   1
   3  -1  -3 244396. 2972.66   3
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   3  -1  -3 236893. 2285.25  12
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   3  -1   0 588014. 4039.81  11
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   3  -1   9 29068.6 1032.12  19
   3  -1   9 28311.8 990.954  18
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   3  -1   9 32942.2 1672.23   2
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   3  -1   9 28570.1 1552.18  11
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   3  -1  10 160.802 117.621  19
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   3  -1  10 59.7010 175.945  18
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   3  -1  11 19576.6 856.657  28
   3  -1  11 18412.7 745.487  25
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   3  -1  11 19706.3 1290.05  13
   3  -1  11 19554.0 867.578  19
   3  -1  11 19471.0 824.404  18
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   3  -1  12 2966.71 332.164  37
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   4  -2  -3 144.930 95.1778  17
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   4  -2  -2 504143. 4750.15  11
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   4  -2   1 142200. 2453.21  13
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   4  -2   2 82325.1 1604.20   4
   4  -2   2 78789.2 1975.99  11
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   4  -2   7 61840.6 2105.94   2
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   4  -2   8 11891.5 662.265  22
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   4  -2   8 10862.0 1012.28  11
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   4  -1  -1 3682.62 415.440  11
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   4  -1   9 39996.4 1144.32  25
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   4  -1   9 40326.5 1169.95  22
   4  -1   9 42318.1 1899.43  13
   4  -1   9 39585.8 1220.39  19
   4  -1   9 42268.2 1963.43   2
   4  -1   9 39365.4 1153.65  18
   4  -1   9 40313.4 1909.59  11
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   4  -1  12 23087.0 868.553  19
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   4  -1  13 4071.45 342.116  28
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   4  -1  13 4120.80 333.839  19
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   4  -1  14 2798.47 233.425  19
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   4   0 -10 6267.66 730.197  12
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   4   0  -9 8168.40 815.026  12
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   4   0  -8 1247.57 310.125  58
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   4   0  -8 2131.65 418.544  12
   4   0  -7 4927.70 539.399  59
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   4   0  -7 5844.20 588.859  12
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   4   0  -6 16553.1 894.911  59
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   4   0  -6 16082.1 939.388   1
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   4   0  -5 12315.4 695.399  59
   4   0  -5 11515.8 764.765  58
   4   0  -5 13257.1 791.029   1
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   4   0  -5 12087.5 722.270  12
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   4   0  -4 139524. 2322.19  58
   4   0  -4 140189. 2283.12   1
   4   0  -4 133634. 2656.52   3
  -4   0   4 128353. 2476.01   2
  -4   0   4 138130. 1955.58   7
   4   0  -4 130734. 2112.09  12
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   4   2  -7 2931.25 558.355   1
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   4   2  -6 4498.82 536.022  59
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   4   2  -5 7925.66 716.592   1
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   4   2  -1 55456.0 1294.45  11
   4   2  -1 53569.7 1375.60   3
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   4   2   1 193557. 2269.42  11
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   4   2   1 195711. 2787.27   9
   4   2   1 195617. 2684.75   5
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   4   2   3 23565.9 1006.14  14
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   4   2   3 23318.4 981.209   9
   4   2   3 24388.3 1037.58   5
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   4   2   4 5821.80 493.187   9
   4   2   4 5476.50 533.919   5
   4   2   4 5148.41 471.557  13
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   4   2   4 5272.91 494.033  14
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   4   2   5 7939.15 647.758   5
   4   2   5 7719.29 624.248  14
   4   2   5 7813.04 624.071  13
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   4   2   5 8559.75 617.904  11
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   4   4   9 45079.2 1924.44  56
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   5   1   3 10026.8 720.846  14
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   5   1   3 10604.1 746.364   9
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   5   1   4 28563.9 1229.81  14
   5   1   4 31492.2 1240.42   9
   5   1   4 29326.1 1338.38   5
   5   1   4 27344.8 1271.97  13
   5   1   4 28590.7 1213.47  11
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   5   1   5 40333.1 1396.57   9
   5   1   5 42111.0 1661.22   5
   5   1   5 38667.8 1541.20  13
   5   1   5 36583.2 1426.62  11
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   5   1   6 8431.16 797.248   5
   5   1   6 7798.18 759.485  13
   5   1   6 7794.56 684.868  11
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   5   1   7 6026.49 613.639  14
   5   1   7 5398.05 651.411   5
   5   1   7 5594.24 653.811  13
   5   1   7 4893.24 623.306  11
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   5   1   8 2670.31 314.381  50
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   5   1   8 3739.85 628.392  11
   5   1   8 3609.75 375.262  28
   5   1   8 3593.53 370.356  25
   5   1   8 3917.07 526.725  14
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   5   1   8 2717.63 474.559  13
   5   1   8 3279.21 546.908   5
   5   1   8 3590.66 376.841  19
   5   1   9 7336.68 481.759  45
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   5   1   9 7223.37 524.813  50
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   5   1   9 7181.77 531.028  28
   5   1   9 7262.75 514.079  25
   5   1   9 8124.30 814.692   5
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   5   1   9 8248.78 845.056  13
   5   1   9 7311.82 527.527  19
   5   1   9 6813.96 797.644  11
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   5   1  10 479.519 186.075  50
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   5   1  10 428.789 177.824  28
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   5   1  10-181.602 278.227  13
   5   1  10 445.738 191.968  19
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   5   1  11 4805.01 423.979  50
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   5   1  11 4485.72 418.142  28
   5   1  11 4970.57 422.595  25
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   5   1  11 4493.42 634.438  13
   5   1  11 4280.18 414.243  19
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   5   1  12 1345.09 236.170  50
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   5   1  12 1224.54 256.586  28
   5   1  12 1499.89 254.041  25
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   5   1  12 1711.51 259.012  19
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   5   1  13 59.3749 98.1024  50
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   5   1  13 68.8663 128.473  28
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   5   1  13 53.0044 123.589  25
   5   1  13 273.243 159.905  19
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   5   1  14 2351.19 228.940  25
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   5   1  14 2323.01 227.178  19
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  -5  -2   8 1012.51 218.840  44
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  -5  -2   8 1162.86 232.395  49
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   5   2  -7 3962.88 609.739  58
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  -5  -2   6 30136.3 984.169  44
  -5  -2   6 29170.5 1022.01  37
   5   2  -6 30623.5 1502.90  58
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   5   2  -6 26850.7 1514.27   3
  -5  -2   6 30390.6 1645.16   2
  -5  -2   6 29732.2 1615.23   6
  -5  -2   5 30147.2 950.804  44
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   5   2  -5 31715.4 1412.10  58
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   5   2  -5 28878.8 1484.65   3
   5   2  -5 29626.0 1460.27   1
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   5   2  -4 11892.4 919.096   1
   5   2  -4 9500.89 821.338   3
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   5   2  -3 5187.26 527.677  55
   5   2  -3 3277.84 457.532  11
   5   2  -3 5163.49 573.347   3
  -5  -2   3 4924.73 601.590   2
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   5   2  -2 1612.69 259.520  11
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   5   2  -2 1466.38 314.269   3
   5   2  -2 1299.78 254.987  13
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   5   2  -1 57710.0 1515.71  11
   5   2  -1 56618.4 1631.10   3
   5   2  -1 56252.8 1535.18   5
   5   2  -1 59188.9 1634.28  13
  -5  -2   1 57442.2 1811.06   6
  -5  -2   0 76070.7 2029.52   6
   5   2   0 74769.9 1684.53  11
   5   2   0 76131.3 1869.94   5
   5   2   0 77026.7 1844.06  13
  -5  -2  -1 11039.0 567.614  54
   5   2   1 9562.21 607.774  11
  -5  -2  -1 8396.51 673.457   6
   5   2   1 9612.14 727.424   9
   5   2   1 9800.51 690.339   5
   5   2   1 9610.23 675.460  13
  -5  -2  -2-7.67340 126.153  54
   5   2   2 187.717 141.311  11
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   5   2   2 161.236 179.990  14
   5   2   2 86.7279 163.244   9
   5   2   2 246.144 120.600  13
   5   2   2 263.498 132.327   5
  -5  -2  -3 85608.1 1891.00  54
  -5  -2  -3 87477.7 2185.68   6
   5   2   3 86566.4 2160.33  14
   5   2   3 85042.7 2130.34   9
   5   2   3 87258.9 2070.79  13
   5   2   3 91393.2 1915.91  11
  -5  -2  -4 84110.4 2002.56  54
  -5  -2  -4 86794.9 2237.79   6
  -5  -2  -4 88491.6 2150.00  10
   5   2   4 88804.9 2240.04  14
   5   2   4 90384.5 2176.98   9
   5   2   4 89616.0 2322.98   5
   5   2   4 83250.3 2118.98  13
   5   2   4 89834.0 1996.52  11
  -5  -2  -5 34562.4 1373.70  54
  -5  -2  -5 36227.9 1505.93   6
  -5  -2  -5 34475.5 1419.06  10
   5   2   5 35521.9 1452.13  14
   5   2   5 38231.9 1432.17   9
   5   2   5 37922.2 1595.60   5
   5   2   5 35320.2 1434.96  13
   5   2   5 38986.6 1381.05  11
   5   2   6 23983.8 1185.90  55
  -5  -2  -6 21159.2 1171.52  54
  -5  -2  -6 21725.8 1217.86   6
  -5  -2  -6 21658.2 1180.39  10
   5   2   6 24465.4 1259.91  14
   5   2   6 24060.6 1328.50   5
   5   2   6 22102.4 1210.79  13
   5   2   6 22092.4 1107.60  11
   5   2   7 9165.81 767.615  55
  -5  -2  -7 7959.46 789.627  54
  -5  -2  -7 7281.84 790.214   6
  -5  -2  -7 8546.88 809.900  10
   5   2   7 7261.80 703.560  14
   5   2   7 9544.17 896.400   5
   5   2   7 8269.59 817.984  13
   5   2   7 8375.10 724.203  11
  -5  -2  -8 13105.4 1035.39  54
  -5  -2  -8 13663.4 671.703  35
  -5  -2  -8 12404.5 659.609  40
   5   2   8 12305.0 651.930  50
  -5  -2  -8 13005.2 659.947  31
  -5  -2  -8 12585.3 655.863  47
  -5  -2  -8 14128.1 1086.69   6
   5   2   8 13725.1 674.906  28
   5   2   8 13351.9 681.892  25
  -5  -2  -8 13022.9 658.067  24
   5   2   8 15185.9 1148.49   5
   5   2   8 11866.6 989.984  13
   5   2   8 12344.8 968.478  14
  -5  -2  -8 10644.3 935.502  10
   5   2   8 12942.9 650.822  19
   5   2   8 11096.4 891.304  11
   5   2   9 103468. 1835.58  45
  -5  -2  -9 102763. 2914.84  54
  -5  -2  -9 104811. 1855.97  35
  -5  -2  -9 101580. 1837.21  40
   5   2   9 104488. 1906.51  50
  -5  -2  -9 107352. 1926.49  31
  -5  -2  -9 100989. 1873.27  47
  -5  -2  -9 99303.8 1738.00  46
  -5  -2  -9 95121.6 2928.79   6
  -5  -2  -9 103825. 3016.77  10
   5   2   9 106793. 1883.50  28
   5   2   9 106064. 2750.84  14
   5   2   9 103698. 1949.40  25
   5   2   9 109657. 3100.50   5
  -5  -2  -9 103722. 1907.00  24
   5   2   9 100835. 2958.00  13
   5   2   9 100135. 1845.70  19
   5   2   9 103112. 2816.03  11
   5   2  10 2642.74 314.823  45
  -5  -2 -10 2989.37 347.856  35
  -5  -2 -10 2863.80 321.168  40
   5   2  10 2742.82 326.157  50
  -5  -2 -10 2854.34 352.136  31
  -5  -2 -10 2400.32 321.709  47
  -5  -2 -10 2628.93 316.976  46
   5   2  10 2027.82 307.904  28
   5   2  10 2964.81 360.067  25
  -5  -2 -10 2317.57 565.457  10
  -5  -2 -10 2015.02 297.323  24
   5   2  10 1655.90 484.911  13
   5   2  10 2433.27 294.241  19
   5   2  11 300.821 149.789  45
  -5  -2 -11 117.374 152.079  31
  -5  -2 -11 181.086 134.193  35
   5   2  11 234.434 152.427  50
  -5  -2 -11-57.4937 145.634  40
  -5  -2 -11 85.4637 88.3713  47
  -5  -2 -11 4.03923 134.042  46
   5   2  11 218.105 98.0023  28
   5   2  11-157.270 124.948  25
  -5  -2 -11 131.745 162.852  24
   5   2  11 654.995 436.469  13
   5   2  11 90.2758 191.121  19
   5   2  12 6776.18 477.049  50
  -5  -2 -12 7240.30 499.634  31
  -5  -2 -12 7337.39 464.070  47
  -5  -2 -12 7420.92 480.507  46
   5   2  12 6591.71 468.757  28
   5   2  12 6719.26 491.235  25
  -5  -2 -12 7116.26 495.974  24
   5   2  12 6597.45 450.452  19
   5   2  13 6353.18 434.282  50
  -5  -2 -13 6962.81 459.617  31
  -5  -2 -13 6808.31 422.020  46
   5   2  13 6996.29 459.817  25
  -5  -2 -13 6659.83 438.652  24
   5   2  13 6648.62 430.641  19
   5   2  14 9348.23 429.529  50
  -5  -2 -14 9567.67 461.955  31
  -5  -2 -14 8968.47 408.197  46
   5   2  14 9664.88 460.636  25
  -5  -2 -14 9311.93 446.091  24
   5   2  14 8715.67 419.365  19
  -5  -2 -15 2482.43 197.935  31
   5   2  15 2431.94 186.972  25
  -5  -2 -15 2021.14 161.971  24
  -5  -3  12 1953.56 153.632  37
  -5  -3  11 69.7412 95.7686  37
  -5  -3  10 4755.46 359.435  37
  -5  -3  10 4662.79 355.954  53
  -5  -3   9 12089.7 618.955  37
  -5  -3   9 12148.2 628.445  53
  -5  -3   9 11418.2 535.302  52
  -5  -3   8 15212.4 705.902  44
  -5  -3   8 15074.6 732.719  37
  -5  -3   8 15756.3 676.366  43
  -5  -3   8 17244.3 777.024  53
  -5  -3   8 14392.6 655.875  52
  -5  -3   8 15652.8 724.528  49
  -5  -3   8 15748.9 661.682  29
  -5  -3   7 10018.2 601.407  44
  -5  -3   7 9110.91 584.197  37
  -5  -3   7 9282.60 576.443  43
  -5  -3   7 9084.19 609.800  53
  -5  -3   7 9154.59 550.106  52
  -5  -3   7 9141.20 578.496  49
  -5  -3   7 9297.43 536.804  29
  -5  -3   6 100630. 1847.58  44
  -5  -3   6 102931. 1914.35  37
  -5  -3   6 100429. 1863.29  43
  -5  -3   6 101374. 1914.41  53
  -5  -3   6 99161.1 1779.43  52
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   6   3   2 100230. 2649.06  14
   6   3   2 98024.4 2557.71   5
   6   3   2 107448. 2776.48   9
   6   3   2 100934. 2377.00  13
   6   3   3-34.0798 249.089  55
  -6  -3  -3 211.448 182.717  54
  -6  -3  -3 236.633 232.976   6
   6   3   3 201.992 267.079  14
   6   3   3 159.612 181.633   9
   6   3   3-226.461 261.670  13
   6   3   3-77.1649 146.789   5
   6   3   4 20745.1 1249.46  55
  -6  -3  -4 19102.0 1043.65  54
  -6  -3  -4 19558.3 1221.48   6
   6   3   4 17335.7 1141.42  14
   6   3   4 18896.9 1214.68   5
   6   3   4 18128.5 1177.62   9
   6   3   4 18304.0 1074.25  13
   6   3   5 2434.64 459.290  55
  -6  -3  -5 3234.21 454.426  54
  -6  -3  -5 2270.00 293.448  35
  -6  -3  -5 2309.37 285.272  47
  -6  -3  -5 2817.19 527.133   6
   6   3   5 2967.82 505.474  14
  -6  -3  -5 2820.06 297.775  23
   6   3   5 2161.40 394.946  13
   6   3   5 2972.92 518.066   5
   6   3   6 9893.95 926.095  55
  -6  -3  -6 9600.92 836.881  54
  -6  -3  -6 8844.61 570.522  35
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  -6  -3  -6 8798.57 558.798  47
  -6  -3  -6 8835.56 847.353   6
   6   3   6 9659.03 568.868  25
   6   3   6 8376.67 856.612  14
  -6  -3  -6 9400.81 554.339  24
   6   3   6 10952.7 1006.42   5
  -6  -3  -6 8877.20 532.539  23
   6   3   6 8832.86 843.700  13
   6   3   7 1831.21 450.527  55
  -6  -3  -7 1856.80 252.594  31
  -6  -3  -7 1443.33 379.498  54
  -6  -3  -7 1666.11 264.758  35
   6   3   7 1740.96 242.268  50
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  -6  -3  -7 1076.26 347.178   6
  -6  -3  -7 1554.68 391.876  10
   6   3   7 1673.39 279.978  25
  -6  -3  -7 1343.62 246.017  24
   6   3   7 1481.37 372.641  14
  -6  -3  -7 1913.52 240.185  23
   6   3   7 1691.19 382.176  13
   6   3   7 455.631 246.818   5
  -6  -3  -8 3632.18 390.188  35
   6   3   8 3243.15 358.787  50
  -6  -3  -8 3752.47 366.416  31
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   6   3   8 4128.86 393.603  25
   6   3   8 4497.64 638.510  14
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   6   3   8 3188.35 509.476  13
   6   3   9 3813.99 388.155  45
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   6   3   9 3822.73 394.997  50
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   6   3   9 3632.13 386.031  25
  -6  -3  -9 3740.52 742.726  10
  -6  -3  -9 3767.39 384.065  24
   6   3   9 3672.53 583.161  14
   6   3   9 4057.08 614.489  13
   6   3  10 1987.90 279.232  45
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   6   3  10 1990.83 260.833  41
   6   3  10 1971.08 285.781  50
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  -6  -3 -10 2089.62 285.946  47
  -6  -3 -10 1916.21 254.687  46
   6   3  10 2072.06 312.399  25
  -6  -3 -10 1975.36 275.394  24
   6   3  10 2472.64 454.086  14
   6   3  10 1353.29 366.207  13
   6   3  10 2121.28 272.276  19
   6   3  11 3157.15 321.617  45
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   6   3  11 3086.07 353.034  50
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  -6  -3 -11 3359.93 308.871  46
   6   3  11 2828.40 344.605  25
  -6  -3 -11 2349.33 307.740  24
   6   3  11 2883.68 304.725  19
   6   3  12 4142.14 337.370  45
   6   3  12 3769.12 360.599  50
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  -6  -3 -12 4084.72 332.184  47
   6   3  12 4005.96 367.949  25
  -6  -3 -12 3741.14 349.601  24
   6   3  12 3716.17 306.742  19
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   6   3  13 197.424 128.171  50
   6   3  13 102.219 134.707  25
  -6  -3 -13 60.9077 137.672  24
   6   3  13 241.423 91.2698  19
  -6  -3 -14 1596.94 197.029  31
   6   3  14 1911.89 195.380  50
   6   3  14 1816.58 198.100  25
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  -6  -4  10 1001.69 128.591  37
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  -6  -4   8 277.994 140.615  37
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  -6  -4   7 2742.67 309.179  37
  -6  -4   7 2732.37 311.358  43
  -6  -4   7 3177.46 330.774  53
  -6  -4   7 2424.92 267.777  52
  -6  -4   7 3013.55 324.235  49
  -6  -4   7 3075.57 309.005  29
  -6  -4   6 11753.2 619.074  44
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  -6  -4   6 11741.3 631.356  43
  -6  -4   6 11654.9 635.315  53
  -6  -4   6 10799.4 571.921  52
  -6  -4   6 11017.7 623.397  49
  -6  -4   6 10765.1 579.593  29
  -6  -4   5 14911.9 715.514  44
  -6  -4   5 14950.5 713.032  37
  -6  -4   5 15234.8 750.597  43
  -6  -4   5 14091.7 706.561  53
  -6  -4   5 15562.8 711.836  52
  -6  -4   5 13087.7 678.586  49
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  -6  -4   4 9100.16 571.399  52
  -6  -4   4 8716.33 573.882  49
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  -6  -4   3 53864.3 1323.85  37
  -6  -4   3 55120.6 1352.35  44
  -6  -4   3 54704.5 1417.86  43
  -6  -4   3 53850.3 1322.27  53
  -6  -4   3 54700.6 1348.58  52
  -6  -4   3 53221.4 1367.06  49
  -6  -4   3 52762.2 1345.32  29
   6   4  -3 52861.6 2057.56   9
  -6  -4   2 10778.3 595.150  37
  -6  -4   2 10936.7 601.981  44
  -6  -4   2 11185.9 631.898  43
  -6  -4   2 11564.7 608.021  53
  -6  -4   2 11285.4 621.242  52
  -6  -4   2 10542.6 613.080  49
  -6  -4   2 10366.8 597.896  29
   6   4  -2 10217.6 915.350   9
  -6  -4   2 11237.6 1029.17   6
  -6  -4   1 1193.43 238.251  44
  -6  -4   1 2236.63 301.792  43
  -6  -4   1 2137.41 292.273  37
   6   4  -1 2299.80 346.116  55
  -6  -4   1 2501.83 316.491  52
  -6  -4   1 1995.09 283.682  49
  -6  -4   1 2454.23 321.831  29
  -6  -4   1 2054.53 253.640  23
   6   4  -1 1979.52 384.307  14
   6   4  -1 1301.37 451.367   9
  -6  -4   1 2540.28 497.446   6
  -6  -4   0 77436.8 1525.94  44
  -6  -4   0 74924.8 1552.15  43
   6   4   0 74271.6 2334.00  55
  -6  -4   0 82200.8 1596.85  52
  -6  -4   0 76628.3 1569.04  49
  -6  -4   0 77581.5 1565.10  29
   6   4   0 77917.5 2337.12  14
  -6  -4   0 74998.3 1520.22  23
   6   4   0 73633.9 2414.45   9
  -6  -4   0 74694.2 2449.75   6
  -6  -4  -1 112708. 1808.13  44
  -6  -4  -1 111541. 1846.26  43
   6   4   1 112221. 2905.09  55
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  -6  -4  -1 106628. 1796.47  29
   6   4   1 113097. 2837.26  14
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   6   4   1 114479. 2974.42   9
  -6  -4  -1 114758. 2979.95   6
   6   4   2 3866.25 569.836  55
  -6  -4  -2 3671.96 355.643  49
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   6   4   2 3903.18 601.101  14
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   6   4   2 4169.93 594.144   9
   6   4   2 3690.83 518.768   5
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   6   4   3 35129.4 1660.14  55
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  -6  -4  -3 38330.7 1130.79  47
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   6   4   3 37293.0 1689.53  14
   6   4   3 37221.5 1660.67   5
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   6   4   3 38305.9 1755.88   9
   6   4   4 36978.1 1718.97  55
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  -6  -4  -4 36729.5 1059.64  31
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  -6  -4  -4 38523.3 1726.68   6
   6   4   4 37678.5 1718.46  14
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   6   4   4 34979.0 1659.67   5
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   6   4   5 6660.79 743.567  55
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   6   4   5 7195.29 827.225  14
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   6   4   5 6468.00 741.676   5
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   6   4   6 18599.4 1262.09  55
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   6   4   6 16657.2 723.386  25
   6   4   6 15931.8 1169.77  14
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   6   4   6 17255.1 1265.61   5
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   6   4   6 17443.4 1119.50  13
   6   4   7 18545.8 1269.77  55
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   6   4   7 18162.2 792.357  50
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   6   4   7 19527.8 1181.77  16
   6   4   7 18358.6 787.208  25
   6   4   7 17211.9 1222.27  14
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   6   4   7 17144.3 1287.68   5
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   6   4   7 17574.9 1129.76  13
   6   4   8 8530.75 566.944  45
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   6   4   8 8289.91 546.619  50
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   6   4   8 8157.06 544.236  25
   6   4   8 8926.32 892.433  14
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   6   4   8 8838.31 827.074  13
   6   4   9 732.654 186.494  45
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   6   4   9 894.123 225.507  50
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   6   4   9 1065.41 209.098  25
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   6   4   9 219.912 169.578  13
   6   4  10 10646.9 630.362  45
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   6   4  10 10350.8 581.245  41
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   6   4  10 10471.8 615.364  50
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   6   4  10 11164.6 961.426  14
   6   4  10 10968.1 637.198  25
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   6   4  10 9918.90 913.711  13
   6   4  11 13003.9 646.729  45
   6   4  11 13197.1 608.612  41
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   6   4  11 14227.3 685.381  50
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   6   4  11 13577.3 663.677  25
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   6   4  12 246.381 177.662  45
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   6   4  12 2.46716 123.473  50
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   6   4  12 42.1257 125.625  25
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   6   4  13 890.117 202.561  50
   6   4  13 1098.59 183.694  25
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  -6  -4 -14 418.729 118.971  31
   6   4  14 404.233 104.640  50
   6   4  14 389.389 127.375  25
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  -6  -5   5 472.821 162.033  43
  -6  -5   5 423.150 188.548  53
  -6  -5   5 474.782 135.932  52
  -6  -5   5 216.228 179.860  49
  -6  -5   5 390.103 161.534  29
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   6   5  -3 224.273 170.606  15
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   6   5  -2 7333.83 746.097  16
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   6   5  -2 7384.45 861.021  15
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   6   5  -1 32918.0 1645.44  16
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   6   5  -1 33771.1 1677.84   9
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   6   5   0-348.779 336.362  55
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   6   5   0 798.801 357.953  16
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   6   5   0 382.131 240.802  14
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   6   5   0 118.115 230.449   9
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   6   5   1 19649.3 1264.70  55
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   6   5   1 19833.5 1209.80  14
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   6   5   1 19666.5 1298.28   9
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   6   5   2 31568.1 1639.69  55
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   6   5   2 31752.1 1549.92  14
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   6   5   3 12420.4 1047.42  55
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   6   5   3 16053.4 1169.06  14
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   6   5   4 7285.45 780.956  55
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   6   5   4 8406.09 822.829  16
   6   5   4 7494.40 776.230  14
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   6   5   4 7464.33 761.941   5
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   6   5   5 20821.2 1345.19  55
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   6   5   5 22356.9 1365.56  16
   6   5   5 21588.1 1378.05  14
   6   5   5 19087.2 1295.39   5
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   6   5   6-89.8192 293.463  55
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   6   5   6 208.853 120.846  50
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   6   5   6 33.7501 145.444  16
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   6   5   6-505.582 320.785  14
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   6   5   6 116.066 222.726   5
   6   5   7 9093.45 589.503  45
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   6   5   7 8677.62 548.836  50
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   6   5   7 9233.79 843.744  16
   6   5   7 9120.15 936.840  14
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  -6  -5  -7 8375.50 531.942  23
   6   5   8 3234.16 361.928  45
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   6   5   8 3117.99 341.289  50
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   6   5   8 2932.01 338.689  25
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   6   5   8 2898.11 543.793  14
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   8  -4   0 43743.8 1983.26  13
   8  -4   0 42611.5 1208.44  18
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   8  -4   4 15499.8 709.909  19
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   8  -4   6 606.615 145.649  19
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   9  -4   4 2074.96 251.636  28
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 -10  -4   3 734.252 100.482  43
 -10  -4   2 166.616 79.1126  43
 -10  -4   1 9402.96 400.149  43
 -10  -4   0 0.73678 66.6703  43
 -10  -4   0-182.120 86.0770  49
 -10  -4  -1 5.05962 81.1168  43
 -10  -4  -1 114.092 102.042  49
 -10  -4  -2 346.286 112.862  43
 -10  -4  -2 615.450 133.365  49
  10   4   3 6128.60 331.635  50
 -10  -4  -3 6636.68 368.492  49
 -10  -4  -3 6221.02 374.907  23
  10   4   4 1968.58 214.835  50
 -10  -4  -4 2315.03 231.464  49
 -10  -4  -4 2388.10 253.793  23
  10   4   5 1819.55 213.448  45
  10   4   5 1492.69 187.908  50
 -10  -4  -5 1668.89 200.579  49
 -10  -4  -5 1323.41 185.766  23
  10   4   6 110.641 113.086  45
  10   4   6 2.84472 92.1591  50
 -10  -4  -6 119.038 88.1085  49
 -10  -4  -6-39.2132 103.302  23
  10   4   7 255.919 107.121  45
  10   4   7 276.336 91.0423  41
  10   4   7 227.707 89.0425  50
 -10  -4  -7 137.169 91.0696  49
  10   4   8 2091.22 189.129  45
  10   4   8 2224.77 180.248  50
 -10  -4  -8 2168.77 176.956  49
  10   4   9 1606.93 139.217  45
 -10  -5   1 10713.0 354.441  49
 -10  -5   0 1786.70 158.293  43
 -10  -5   0 2287.73 193.072  49
 -10  -5  -1 857.452 118.391  43
 -10  -5  -1 881.016 137.738  49
 -10  -5  -2 2814.95 239.606  49
 -10  -5  -3 20660.9 603.300  49
  10   5   4 1320.98 148.262  45
 -10  -5  -4 1588.83 186.405  49
  10   5   5 69.7779 81.7927  45
 -10  -5  -5-77.0035 95.9262  49
  10   5   6-20.5290 72.9232  45
 -10  -5  -6 64.6510 80.8145  49
  10   5   7 2726.20 199.453  45
  10   5   7 2933.60 214.754  41
 -10  -5  -7 3193.29 218.838  49
  10   5   8 2786.80 186.296  45
 -10  -5  -8 3212.23 197.671  49
 -10  -6   0 230.600 75.0583  49
 -10  -6  -1 14254.8 408.627  49
 -10  -6  -2 794.825 118.606  49
 -10  -6  -3 3799.63 233.392  49
 -10  -6  -4 9282.58 359.084  49
  10   6   5 5033.54 265.493  41
 -10  -6  -5 5743.61 282.679  49
  10   6   6 31.9649 62.4452  41
 -10  -6  -6 363.323 94.1570  49
  10   6   7 1601.16 133.430  33
  10   6   7 1515.33 134.384  41
 -10  -6  -7 1925.15 146.540  49
 -11   2   2 2884.98 176.116  43
 -11   2   1 4627.55 228.957  43
  11  -2  -1 4033.63 213.777  19
 -11   2   0 8801.49 316.042  43
  11  -2   0 8927.29 321.716  19
 -11   2  -1 1177.17 128.624  43
  11  -2   1 1060.01 121.398  25
  11  -2   1 1224.97 128.601  19
  11  -2   2 3569.63 211.641  25
 -11   2  -2 4092.96 212.101  23
  11  -2   2 4166.58 216.102  19
  11  -2   3 5232.92 237.823  25
 -11   1   2 16097.8 430.405  43
 -11   1   1 192.518 74.1126  43
  11  -1  -1 199.241 81.5325  25
  11  -1  -1 155.803 62.0597  19
 -11   1   0 331.207 99.6130  43
  11  -1   0 242.089 89.7245  25
  11  -1   0 0.50678 75.3556  19
 -11   1  -1 2075.66 172.085  43
  11  -1   1 2117.38 181.193  25
  11  -1   1 2040.07 161.689  19
  11  -1   2 5557.83 282.577  25
 -11   1  -2 5861.29 280.867  23
  11  -1   2 5432.28 254.403  19
  11  -1   3 2485.38 178.128  50
  11  -1   3 2958.28 205.726  25
  11  -1   3 2568.65 170.361  19
  11  -1   4 467.072 95.9103  25
 -11   1  -4 626.012 90.5946  23
 -11   0   2 7403.68 297.140  43
 -11   0   1 9661.73 363.578  43
 -11   0   0 10850.6 386.975  43
  11   0   0 8912.49 333.174  25
 -11   0  -1 3245.19 211.705  43
  11   0   1 3563.19 227.438  25
 -11   0  -2 28.8709 26.0780  43
  11   0   2-18.0963 61.9988  25
 -11   0  -2-88.8826 65.5033  23
  11   0   3 524.615 105.229  50
  11   0   3 648.929 108.711  25
 -11   0  -3 735.595 121.881  23
  11   0   4 4691.45 250.405  50
  11   0   4 4743.46 249.943  25
 -11   0  -4 4453.13 245.275  23
  11   0   5 1355.78 129.050  50
  11   0   5 1350.78 129.000  25
 -11   0  -5 1253.36 126.538  23
 -11  -1   2 389.495 81.3298  43
 -11  -1   1 2266.74 169.897  43
 -11  -1   0 9836.71 359.346  43
 -11  -1  -1 1037.85 119.647  43
  11   1   2 2422.35 179.741  25
 -11  -1  -2 3186.59 221.207  23
  11   1   3 3613.08 246.672  50
 -11  -1  -3 3215.45 223.552  23
  11   1   4 11748.7 405.405  50
  11   1   4 10658.9 346.531  25
  11   1   5 7715.14 303.638  50
 -11  -1  -5 8168.61 305.063  23
 -11  -2   1-32.0755 64.1827  43
 -11  -2   0 2965.48 193.836  43
 -11  -2  -1 2901.26 172.405  43
 -11  -2  -2 2837.00 201.881  23
  11   2   3 293.665 84.0751  50
 -11  -2  -3 318.676 102.551  23
  11   2   4 154.183 77.6658  50
 -11  -2  -4 182.840 84.6259  23
  11   2   5 1937.90 165.608  45
  11   2   5 2004.01 167.104  50
 -11  -2  -5 1764.06 155.067  23
  11   3   3 3097.45 189.479  45
  11   3   3 3488.80 193.816  50
  11   3   4 1849.53 148.191  45
  11   3   4 1905.90 148.813  50
  11   3   5 5840.44 249.574  45
   0   0   0    0.00    0.00   0

TITL AF-339_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   9.049175  10.228559  13.285004  71.2042  84.7666  87.0482
ZERR    5.00   0.000228   0.000275   0.000348   0.0024   0.0021   0.0021
LATT  1
SFAC C H N O
UNIT 55.00 50.00 5.00 5.00
REM  CrysAlisPro recorded range (K): Min=134.0; max=135.0; aver:134.5
TEMP -139
TREF
HKLF 4
END
;
_shelx_hkl_checksum              42504

####################################################################### 
# 
# 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_DATA-III
_database_code_depnum_ccdc_archive 'CCDC 2107080'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 B O2 Si'
_chemical_formula_sum            'C26 H29 B O2 Si'
_chemical_formula_weight         412.41

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.7542(4)
_cell_length_b                   20.3725(3)
_cell_length_c                   21.9182(5)
_cell_angle_alpha                96.7187(14)
_cell_angle_beta                 112.3612(19)
_cell_angle_gamma                114.9700(17)
_cell_volume                     6977.9(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      3.1770
_cell_measurement_theta_max      73.9340

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.028
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5384
_diffrn_reflns_number            106159
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         74.326
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28031
_reflns_number_gt                21060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+1.1137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28031
_refine_ls_number_parameters     2059
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 1.05239(2) 0.81611(2) 0.52856(2) 0.02434(8) Uani 1 1 d . . . . .
O1A O 0.95079(6) 0.79074(5) 0.25631(5) 0.0324(2) Uani 1 1 d . . . . .
O2A O 1.02999(6) 0.91564(5) 0.32826(5) 0.02777(19) Uani 1 1 d . . . . .
C1A C 1.03996(8) 0.85374(7) 0.45312(7) 0.0279(3) Uani 1 1 d . . . . .
H1A H 1.061028 0.907267 0.462918 0.034 Uiso 1 1 calc R U . . .
C2A C 1.00360(9) 0.81051(8) 0.38680(7) 0.0311(3) Uani 1 1 d . . . . .
H2A H 0.981338 0.756876 0.377394 0.037 Uiso 1 1 calc R U . . .
C3A C 0.97207(9) 0.83715(7) 0.21338(7) 0.0294(3) Uani 1 1 d . . . . .
C4A C 0.99672(8) 0.91743(7) 0.25661(7) 0.0279(3) Uani 1 1 d . . . . .
C5A C 0.89565(11) 0.80264(9) 0.14121(8) 0.0461(4) Uani 1 1 d . . . . .
H5AA H 0.885786 0.753430 0.116739 0.069 Uiso 1 1 calc R U . . .
H5AB H 0.906384 0.837733 0.114585 0.069 Uiso 1 1 calc R U . . .
H5AC H 0.845415 0.794464 0.145683 0.069 Uiso 1 1 calc R U . . .
C6A C 1.04611(11) 0.83502(9) 0.20917(8) 0.0410(3) Uani 1 1 d . . . . .
H6AA H 1.095685 0.859928 0.255869 0.062 Uiso 1 1 calc R U . . .
H6AB H 1.059863 0.862187 0.177711 0.062 Uiso 1 1 calc R U . . .
H6AC H 1.030581 0.781575 0.191210 0.062 Uiso 1 1 calc R U . . .
C7A C 0.92084(11) 0.92790(10) 0.24228(9) 0.0444(4) Uani 1 1 d . . . . .
H7AA H 0.875914 0.882792 0.243125 0.067 Uiso 1 1 calc R U . . .
H7AB H 0.899392 0.933897 0.196229 0.067 Uiso 1 1 calc R U . . .
H7AC H 0.938383 0.973732 0.278250 0.067 Uiso 1 1 calc R U . . .
C8A C 1.06563(10) 0.98459(8) 0.25160(8) 0.0378(3) Uani 1 1 d . . . . .
H8AA H 1.076707 1.032882 0.279222 0.057 Uiso 1 1 calc R U . . .
H8AB H 1.046776 0.982074 0.202623 0.057 Uiso 1 1 calc R U . . .
H8AC H 1.117812 0.982092 0.269718 0.057 Uiso 1 1 calc R U . . .
C11A C 1.02175(8) 0.71313(7) 0.49562(7) 0.0260(2) Uani 1 1 d . . . . .
C12A C 1.08009(8) 0.68789(8) 0.51625(7) 0.0294(3) Uani 1 1 d . . . . .
H12A H 1.137437 0.723343 0.550370 0.035 Uiso 1 1 calc R U . . .
C13A C 1.05576(9) 0.61164(8) 0.48772(8) 0.0329(3) Uani 1 1 d . . . . .
H13A H 1.096498 0.595755 0.502183 0.039 Uiso 1 1 calc R U . . .
C14A C 0.97232(9) 0.55920(8) 0.43838(8) 0.0331(3) Uani 1 1 d . . . . .
H14A H 0.955513 0.507226 0.419010 0.040 Uiso 1 1 calc R U . . .
C15A C 0.91328(9) 0.58302(8) 0.41734(8) 0.0342(3) Uani 1 1 d . . . . .
H15A H 0.855898 0.547231 0.383515 0.041 Uiso 1 1 calc R U . . .
C16A C 0.93793(9) 0.65891(8) 0.44561(7) 0.0307(3) Uani 1 1 d . . . . .
H16A H 0.896916 0.674435 0.430653 0.037 Uiso 1 1 calc R U . . .
C21A C 1.16630(9) 0.87571(7) 0.59907(7) 0.0281(3) Uani 1 1 d . . . . .
C22A C 1.23212(9) 0.88608(8) 0.58382(7) 0.0306(3) Uani 1 1 d . . . . .
H22A H 1.218615 0.861026 0.537979 0.037 Uiso 1 1 calc R U . . .
C23A C 1.31668(9) 0.93227(8) 0.63444(8) 0.0354(3) Uani 1 1 d . . . . .
H23A H 1.360406 0.938631 0.623048 0.042 Uiso 1 1 calc R U . . .
C24A C 1.33739(10) 0.96906(10) 0.70142(8) 0.0434(4) Uani 1 1 d . . . . .
H24A H 1.395296 1.000681 0.736050 0.052 Uiso 1 1 calc R U . . .
C25A C 1.27390(10) 0.95980(11) 0.71787(8) 0.0511(4) Uani 1 1 d . . . . .
H25A H 1.287998 0.984941 0.763895 0.061 Uiso 1 1 calc R U . . .
C26A C 1.18903(10) 0.91355(9) 0.66695(8) 0.0404(3) Uani 1 1 d . . . . .
H26A H 1.145735 0.907687 0.678769 0.049 Uiso 1 1 calc R U . . .
C31A C 0.98074(8) 0.82302(7) 0.56241(6) 0.0264(3) Uani 1 1 d . . . . .
C32A C 0.97220(9) 0.88796(8) 0.56919(7) 0.0317(3) Uani 1 1 d . . . . .
H32A H 1.003423 0.929100 0.556738 0.038 Uiso 1 1 calc R U . . .
C33A C 0.91869(10) 0.89317(8) 0.59387(8) 0.0365(3) Uani 1 1 d . . . . .
H33A H 0.914107 0.937856 0.598624 0.044 Uiso 1 1 calc R U . . .
C34A C 0.87218(9) 0.83332(9) 0.61149(8) 0.0365(3) Uani 1 1 d . . . . .
H34A H 0.835476 0.836789 0.628138 0.044 Uiso 1 1 calc R U . . .
C35A C 0.87918(10) 0.76862(8) 0.60486(8) 0.0376(3) Uani 1 1 d . . . . .
H35A H 0.846991 0.727452 0.616748 0.045 Uiso 1 1 calc R U . . .
C36A C 0.93323(9) 0.76336(8) 0.58081(7) 0.0324(3) Uani 1 1 d . . . . .
H36A H 0.937916 0.718705 0.576850 0.039 Uiso 1 1 calc R U . . .
B1A B 0.99436(9) 0.84006(8) 0.32333(8) 0.0274(3) Uani 1 1 d . . . . .
Si1B Si 0.70874(2) 0.48007(2) 0.52977(2) 0.02606(9) Uani 1 1 d . . . . .
C11B C 0.82382(9) 0.54751(7) 0.59500(7) 0.0286(3) Uani 1 1 d . . . . .
C12B C 0.84941(10) 0.59173(8) 0.66189(7) 0.0361(3) Uani 1 1 d . . . . .
H12B H 0.807569 0.587561 0.675087 0.043 Uiso 1 1 calc R U . . .
C13B C 0.93509(11) 0.64178(9) 0.70955(8) 0.0448(4) Uani 1 1 d . . . . .
H13B H 0.951078 0.671302 0.754668 0.054 Uiso 1 1 calc R U . . .
C14B C 0.99681(10) 0.64850(9) 0.69124(9) 0.0436(4) Uani 1 1 d . . . . .
H14B H 1.055170 0.682461 0.723835 0.052 Uiso 1 1 calc R U . . .
C15B C 0.97354(10) 0.60568(9) 0.62534(9) 0.0395(3) Uani 1 1 d . . . . .
H15B H 1.015879 0.610313 0.612647 0.047 Uiso 1 1 calc R U . . .
C16B C 0.88774(9) 0.55575(8) 0.57766(8) 0.0331(3) Uani 1 1 d . . . . .
H16B H 0.872297 0.526739 0.532522 0.040 Uiso 1 1 calc R U . . .
C21B C 0.63694(9) 0.48037(8) 0.56597(7) 0.0295(3) Uani 1 1 d . . . . .
C22B C 0.61710(10) 0.53855(8) 0.56815(8) 0.0371(3) Uani 1 1 d . . . . .
H22B H 0.642599 0.579853 0.553159 0.044 Uiso 1 1 calc R U . . .
C23B C 0.56052(11) 0.53689(10) 0.59197(9) 0.0441(4) Uani 1 1 d . . . . .
H23B H 0.547808 0.576950 0.592952 0.053 Uiso 1 1 calc R U . . .
C24B C 0.52289(10) 0.47784(10) 0.61407(8) 0.0428(4) Uani 1 1 d . . . . .
H24B H 0.484449 0.477182 0.630341 0.051 Uiso 1 1 calc R U . . .
C25B C 0.54121(11) 0.41936(9) 0.61253(9) 0.0431(4) Uani 1 1 d . . . . .
H25B H 0.515480 0.378443 0.627818 0.052 Uiso 1 1 calc R U . . .
C26B C 0.59762(10) 0.42077(8) 0.58844(8) 0.0373(3) Uani 1 1 d . . . . .
H26B H 0.609611 0.380259 0.587277 0.045 Uiso 1 1 calc R U . . .
C31B C 0.68618(8) 0.37911(7) 0.50125(6) 0.0261(2) Uani 1 1 d . . . . .
C32B C 0.60371(9) 0.32212(8) 0.45021(7) 0.0310(3) Uani 1 1 d . . . . .
H32B H 0.560784 0.335144 0.432788 0.037 Uiso 1 1 calc R U . . .
C33B C 0.58359(9) 0.24729(8) 0.42472(7) 0.0336(3) Uani 1 1 d . . . . .
H33B H 0.527297 0.209534 0.390163 0.040 Uiso 1 1 calc R U . . .
C34B C 0.64563(9) 0.22736(7) 0.44962(7) 0.0325(3) Uani 1 1 d . . . . .
H34B H 0.631974 0.176059 0.432006 0.039 Uiso 1 1 calc R U . . .
C35B C 0.72751(9) 0.28257(8) 0.50023(7) 0.0308(3) Uani 1 1 d . . . . .
H35B H 0.770103 0.269118 0.517436 0.037 Uiso 1 1 calc R U . . .
C36B C 0.74745(8) 0.35781(7) 0.52593(7) 0.0278(3) Uani 1 1 d . . . . .
H36B H 0.803696 0.395223 0.560842 0.033 Uiso 1 1 calc R U . . .
O1B O 0.74420(7) 0.62221(7) 0.33988(6) 0.0329(2) Uani 0.8809(8) 1 d . . P A 1
O2B O 0.60940(7) 0.53080(6) 0.31047(6) 0.0332(2) Uani 0.8809(8) 1 d . . P A 1
C1B C 0.67674(17) 0.50409(14) 0.44800(13) 0.0253(5) Uani 0.8809(8) 1 d . . P A
1
H1B H 0.620300 0.469782 0.411631 0.030 Uiso 0.8809(8) 1 calc R U P A 1
C2B C 0.72441(10) 0.56451(9) 0.43446(8) 0.0285(3) Uani 0.8809(8) 1 d . . P A 1
H2B H 0.779418 0.602700 0.470742 0.034 Uiso 0.8809(8) 1 calc R U P A 1
C3B C 0.69471(13) 0.59962(13) 0.26383(12) 0.0301(4) Uani 0.8809(8) 1 d . . P A
1
C4B C 0.60207(11) 0.55987(9) 0.25196(8) 0.0312(3) Uani 0.8809(8) 1 d . . P A 1
C5B C 0.71480(16) 0.54464(14) 0.23208(12) 0.0572(6) Uani 0.8809(8) 1 d . . P A
1
H5BA H 0.697181 0.499171 0.246555 0.086 Uiso 0.8809(8) 1 calc R U P A 1
H5BB H 0.776065 0.570070 0.248185 0.086 Uiso 0.8809(8) 1 calc R U P A 1
H5BC H 0.684147 0.529145 0.180987 0.086 Uiso 0.8809(8) 1 calc R U P A 1
C6B C 0.72241(16) 0.67099(13) 0.24256(13) 0.0448(6) Uani 0.8809(8) 1 d . . P A
1
H6BA H 0.685266 0.657705 0.192657 0.067 Uiso 0.8809(8) 1 calc R U P A 1
H6BB H 0.781222 0.691501 0.251519 0.067 Uiso 0.8809(8) 1 calc R U P A 1
H6BC H 0.718582 0.709763 0.269797 0.067 Uiso 0.8809(8) 1 calc R U P A 1
C7B C 0.53794(14) 0.49284(11) 0.18536(9) 0.0547(5) Uani 0.8809(8) 1 d . . P A 1
H7BA H 0.537549 0.509815 0.145259 0.082 Uiso 0.8809(8) 1 calc R U P A 1
H7BB H 0.481389 0.472230 0.181803 0.082 Uiso 0.8809(8) 1 calc R U P A 1
H7BC H 0.553136 0.452843 0.185665 0.082 Uiso 0.8809(8) 1 calc R U P A 1
C8B C 0.57143(13) 0.61662(14) 0.25938(12) 0.0483(5) Uani 0.8809(8) 1 d . . P A
1
H8BA H 0.614900 0.660751 0.302029 0.072 Uiso 0.8809(8) 1 calc R U P A 1
H8BB H 0.518562 0.591208 0.262103 0.072 Uiso 0.8809(8) 1 calc R U P A 1
H8BC H 0.561233 0.634163 0.218741 0.072 Uiso 0.8809(8) 1 calc R U P A 1
B1B B 0.69211(11) 0.57352(10) 0.36139(10) 0.0248(3) Uani 0.8809(8) 1 d . . P A
1
O1B' O 0.6128(6) 0.4595(5) 0.2581(5) 0.046(2) Uani 0.1191(8) 1 d . . P A 2
O2B' O 0.6989(8) 0.5852(6) 0.3335(7) 0.044(2) Uani 0.1191(8) 1 d . . P A 2
C1B' C 0.7013(13) 0.5268(10) 0.4515(12) 0.027(4) Uani 0.1191(8) 1 d . . P A 2
H1B' H 0.721806 0.580135 0.460242 0.032 Uiso 0.1191(8) 1 calc R U P A 2
C2B' C 0.6671(8) 0.4800(7) 0.3894(7) 0.039(2) Uani 0.1191(8) 1 d . . P A 2
H2B' H 0.648601 0.427199 0.382893 0.047 Uiso 0.1191(8) 1 calc R U P A 2
C3B' C 0.6370(9) 0.5032(8) 0.2159(8) 0.045(2) Uani 0.1191(8) 1 d . . P A 2
C4B' C 0.6646(18) 0.5860(14) 0.2603(14) 0.057(4) Uani 0.1191(8) 1 d . . P A 2
C5B' C 0.5642(10) 0.4730(10) 0.1444(9) 0.058(4) Uani 0.1191(8) 1 d . . P A 2
H5BD H 0.550264 0.421908 0.119908 0.087 Uiso 0.1191(8) 1 calc R U P A 2
H5BE H 0.579646 0.507641 0.118385 0.087 Uiso 0.1191(8) 1 calc R U P A 2
H5BF H 0.514794 0.469474 0.147705 0.087 Uiso 0.1191(8) 1 calc R U P A 2
C6B' C 0.7082(11) 0.4947(10) 0.2116(9) 0.058(4) Uani 0.1191(8) 1 d . . P A 2
H6BD H 0.760161 0.524185 0.256733 0.087 Uiso 0.1191(8) 1 calc R U P A 2
H6BE H 0.718554 0.513979 0.175239 0.087 Uiso 0.1191(8) 1 calc R U P A 2
H6BF H 0.691791 0.440423 0.200043 0.087 Uiso 0.1191(8) 1 calc R U P A 2
C7B' C 0.5881(15) 0.5993(12) 0.2438(9) 0.067(5) Uani 0.1191(8) 1 d . . P A 2
H7BD H 0.540089 0.553540 0.240531 0.101 Uiso 0.1191(8) 1 calc R U P A 2
H7BE H 0.571241 0.609313 0.199272 0.101 Uiso 0.1191(8) 1 calc R U P A 2
H7BF H 0.604921 0.643496 0.281227 0.101 Uiso 0.1191(8) 1 calc R U P A 2
C8B' C 0.7361(15) 0.6501(11) 0.2533(9) 0.056(4) Uani 0.1191(8) 1 d . . P A 2
H8BD H 0.745784 0.700099 0.275586 0.084 Uiso 0.1191(8) 1 calc R U P A 2
H8BE H 0.719564 0.642563 0.203665 0.084 Uiso 0.1191(8) 1 calc R U P A 2
H8BF H 0.788469 0.648481 0.276117 0.084 Uiso 0.1191(8) 1 calc R U P A 2
B1B' B 0.6553(10) 0.5089(8) 0.3229(8) 0.041(3) Uani 0.1191(8) 1 d . . P A 2
Si1C Si 0.35569(2) 0.13157(2) 0.52383(2) 0.02475(8) Uani 1 1 d . . . . .
C11C C 0.47016(8) 0.19564(7) 0.59133(7) 0.0277(3) Uani 1 1 d . . . . .
C12C C 0.49475(9) 0.23134(8) 0.66063(7) 0.0361(3) Uani 1 1 d . . . . .
H12C H 0.452412 0.224113 0.674105 0.043 Uiso 1 1 calc R U . . .
C13C C 0.58009(10) 0.27726(9) 0.71021(8) 0.0459(4) Uani 1 1 d . . . . .
H13C H 0.595678 0.300989 0.757108 0.055 Uiso 1 1 calc R U . . .
C14C C 0.64230(10) 0.28830(9) 0.69102(9) 0.0442(4) Uani 1 1 d . . . . .
H14C H 0.700598 0.319403 0.724930 0.053 Uiso 1 1 calc R U . . .
C15C C 0.61988(9) 0.25422(8) 0.62270(8) 0.0382(3) Uani 1 1 d . . . . .
H15C H 0.662655 0.262186 0.609595 0.046 Uiso 1 1 calc R U . . .
C16C C 0.53455(9) 0.20827(8) 0.57327(7) 0.0313(3) Uani 1 1 d . . . . .
H16C H 0.519527 0.185001 0.526431 0.038 Uiso 1 1 calc R U . . .
C21C C 0.28349(8) 0.13380(7) 0.55900(7) 0.0280(3) Uani 1 1 d . . . . .
C22C C 0.26785(10) 0.19469(8) 0.56223(8) 0.0375(3) Uani 1 1 d . . . . .
H22C H 0.294811 0.235285 0.547157 0.045 Uiso 1 1 calc R U . . .
C23C C 0.21337(11) 0.19667(10) 0.58719(8) 0.0460(4) Uani 1 1 d . . . . .
H23C H 0.203353 0.238368 0.588952 0.055 Uiso 1 1 calc R U . . .
C24C C 0.17399(10) 0.13829(10) 0.60932(8) 0.0438(4) Uani 1 1 d . . . . .
H24C H 0.136592 0.139629 0.626078 0.053 Uiso 1 1 calc R U . . .
C25C C 0.18876(10) 0.07788(9) 0.60718(8) 0.0408(3) Uani 1 1 d . . . . .
H25C H 0.161859 0.037811 0.622761 0.049 Uiso 1 1 calc R U . . .
C26C C 0.24326(9) 0.07565(8) 0.58211(7) 0.0330(3) Uani 1 1 d . . . . .
H26C H 0.253100 0.033835 0.580774 0.040 Uiso 1 1 calc R U . . .
C31C C 0.33210(8) 0.03050(7) 0.49290(6) 0.0253(2) Uani 1 1 d . . . . .
C32C C 0.24912(8) -0.02756(7) 0.44399(7) 0.0289(3) Uani 1 1 d . . . . .
H32C H 0.204808 -0.016001 0.429472 0.035 Uiso 1 1 calc R U . . .
C33C C 0.23046(9) -0.10167(8) 0.41635(7) 0.0317(3) Uani 1 1 d . . . . .
H33C H 0.173718 -0.140335 0.383562 0.038 Uiso 1 1 calc R U . . .
C34C C 0.29453(9) -0.11928(7) 0.43655(7) 0.0316(3) Uani 1 1 d . . . . .
H34C H 0.281853 -0.169782 0.417015 0.038 Uiso 1 1 calc R U . . .
C35C C 0.37717(9) -0.06317(8) 0.48530(7) 0.0321(3) Uani 1 1 d . . . . .
H35C H 0.421076 -0.075251 0.499533 0.039 Uiso 1 1 calc R U . . .
C36C C 0.39555(8) 0.01120(7) 0.51337(7) 0.0290(3) Uani 1 1 d . . . . .
H36C H 0.452165 0.049329 0.546960 0.035 Uiso 1 1 calc R U . . .
O1C O 0.40735(8) 0.28442(7) 0.34332(6) 0.0275(2) Uani 0.8809(8) 1 d . . P A 1
O2C O 0.27058(7) 0.19073(6) 0.30716(6) 0.0325(2) Uani 0.8809(8) 1 d . . P A 1
C1C C 0.32959(14) 0.15918(12) 0.44363(10) 0.0254(4) Uani 0.8809(8) 1 d . . P A
1
H1C H 0.274543 0.125076 0.405224 0.030 Uiso 0.8809(8) 1 calc R U P A 1
C2C C 0.37930(10) 0.22170(9) 0.43343(8) 0.0292(3) Uani 0.8809(8) 1 d . . P A 1
H2C H 0.432830 0.259732 0.471639 0.035 Uiso 0.8809(8) 1 calc R U P A 1
C3C C 0.36256(13) 0.26419(11) 0.26712(10) 0.0268(4) Uani 0.8809(8) 1 d . . P A
1
C4C C 0.26788(11) 0.22208(9) 0.25027(8) 0.0304(3) Uani 0.8809(8) 1 d . . P A 1
C5C C 0.38742(13) 0.21229(11) 0.23749(11) 0.0439(4) Uani 0.8809(8) 1 d . . P A
1
H5CA H 0.449400 0.238714 0.257650 0.066 Uiso 0.8809(8) 1 calc R U P A 1
H5CB H 0.361465 0.199581 0.186573 0.066 Uiso 0.8809(8) 1 calc R U P A 1
H5CC H 0.367450 0.165037 0.249116 0.066 Uiso 0.8809(8) 1 calc R U P A 1
C6C C 0.39267(18) 0.33754(12) 0.24877(14) 0.0350(5) Uani 0.8809(8) 1 d . . P A
1
H6CA H 0.382757 0.373452 0.272814 0.053 Uiso 0.8809(8) 1 calc R U P A 1
H6CB H 0.361097 0.325334 0.198130 0.053 Uiso 0.8809(8) 1 calc R U P A 1
H6CC H 0.453510 0.361032 0.263555 0.053 Uiso 0.8809(8) 1 calc R U P A 1
C7C C 0.23402(13) 0.27640(14) 0.25476(13) 0.0460(5) Uani 0.8809(8) 1 d . . P A
1
H7CA H 0.179011 0.248903 0.253772 0.069 Uiso 0.8809(8) 1 calc R U P A 1
H7CB H 0.226991 0.295311 0.214958 0.069 Uiso 0.8809(8) 1 calc R U P A 1
H7CC H 0.274322 0.319845 0.298429 0.069 Uiso 0.8809(8) 1 calc R U P A 1
C8C C 0.20851(13) 0.15600(11) 0.18198(10) 0.0522(5) Uani 0.8809(8) 1 d . . P A
1
H8CA H 0.225442 0.117160 0.183458 0.078 Uiso 0.8809(8) 1 calc R U P A 1
H8CB H 0.211384 0.174841 0.143380 0.078 Uiso 0.8809(8) 1 calc R U P A 1
H8CC H 0.150222 0.133192 0.174850 0.078 Uiso 0.8809(8) 1 calc R U P A 1
B1C B 0.35165(11) 0.23348(9) 0.36085(10) 0.0264(5) Uani 0.891(7) 1 d . . . A 1
O1C' O 0.2809(6) 0.1238(5) 0.2554(5) 0.044(2) Uani 0.1191(8) 1 d . . P A 2
O2C' O 0.3626(8) 0.2505(7) 0.3320(6) 0.0375(19) Uani 0.1191(8) 1 d . . P A 2
C1C' C 0.3561(10) 0.1821(9) 0.4494(9) 0.026(3) Uani 0.1191(8) 1 d . U P A 2
H1C' H 0.377251 0.235773 0.461018 0.031 Uiso 0.1191(8) 1 calc R U P A 2
C2C' C 0.3266(9) 0.1398(8) 0.3841(7) 0.042(3) Uani 0.1191(8) 1 d . . P A 2
H2C' H 0.307936 0.086756 0.375105 0.051 Uiso 0.1191(8) 1 calc R U P A 2
C3C' C 0.3056(8) 0.1709(7) 0.2151(6) 0.038(2) Uani 0.1191(8) 1 d . . P A 2
C4C' C 0.3262(12) 0.2502(10) 0.2574(9) 0.037(3) Uani 0.1191(8) 1 d . . P A 2
C5C' C 0.2315(9) 0.1396(8) 0.1413(7) 0.051(3) Uani 0.1191(8) 1 d . . P A 2
H5CD H 0.178541 0.123496 0.143643 0.077 Uiso 0.1191(8) 1 calc R U P A 2
H5CE H 0.227429 0.095549 0.113357 0.077 Uiso 0.1191(8) 1 calc R U P A 2
H5CF H 0.241090 0.179759 0.119564 0.077 Uiso 0.1191(8) 1 calc R U P A 2
C6C' C 0.3764(10) 0.1685(9) 0.2100(9) 0.052(3) Uani 0.1191(8) 1 d . . P A 2
H6CD H 0.421698 0.181937 0.256936 0.078 Uiso 0.1191(8) 1 calc R U P A 2
H6CE H 0.398444 0.205156 0.187661 0.078 Uiso 0.1191(8) 1 calc R U P A 2
H6CF H 0.356509 0.116636 0.181948 0.078 Uiso 0.1191(8) 1 calc R U P A 2
C7C' C 0.2514(12) 0.2609(11) 0.2431(9) 0.049(4) Uani 0.1191(8) 1 d . . P A 2
H7CD H 0.208216 0.218014 0.247835 0.073 Uiso 0.1191(8) 1 calc R U P A 2
H7CE H 0.227083 0.262447 0.195443 0.073 Uiso 0.1191(8) 1 calc R U P A 2
H7CF H 0.270040 0.309130 0.276567 0.073 Uiso 0.1191(8) 1 calc R U P A 2
C8C' C 0.3936(16) 0.3149(10) 0.2533(12) 0.042(4) Uani 0.1191(8) 1 d . . P A 2
H8CD H 0.401013 0.363095 0.277169 0.063 Uiso 0.1191(8) 1 calc R U P A 2
H8CE H 0.377750 0.309932 0.204135 0.063 Uiso 0.1191(8) 1 calc R U P A 2
H8CF H 0.446920 0.314754 0.275791 0.063 Uiso 0.1191(8) 1 calc R U P A 2
B1C' B 0.3202(10) 0.1710(9) 0.3211(8) 0.039(3) Uani 0.1191(8) 1 d . . P A 2
Si1D Si 0.97663(2) 0.69768(2) -0.02762(2) 0.02634(9) Uani 1 1 d . . . . .
O1D O 0.92670(6) 0.54490(6) 0.15339(5) 0.0347(2) Uani 1 1 d . . . . .
O2D O 1.06265(6) 0.63837(6) 0.18836(5) 0.0358(2) Uani 1 1 d . . . . .
C1D C 1.00250(8) 0.66915(7) 0.05268(7) 0.0286(3) Uani 1 1 d . . . . .
H1D H 1.057494 0.703185 0.091178 0.034 Uiso 1 1 calc R U . . .
C2D C 0.95332(9) 0.60691(8) 0.06265(7) 0.0333(3) Uani 1 1 d . . . . .
H2D H 0.899921 0.568758 0.024375 0.040 Uiso 1 1 calc R U . . .
C3D C 0.97188(9) 0.56638(8) 0.22962(7) 0.0321(3) Uani 1 1 d . . . . .
C4D C 1.06603(9) 0.60764(8) 0.24567(7) 0.0328(3) Uani 1 1 d . . . . .
C5D C 0.94317(11) 0.49484(9) 0.25034(9) 0.0458(4) Uani 1 1 d . . . . .
H5DA H 0.883075 0.472595 0.237971 0.069 Uiso 1 1 calc R U . . .
H5DB H 0.977241 0.508399 0.300882 0.069 Uiso 1 1 calc R U . . .
H5DC H 0.950683 0.457348 0.225558 0.069 Uiso 1 1 calc R U . . .
C6D C 0.94828(14) 0.62003(12) 0.25864(11) 0.0596(5) Uani 1 1 d . . . . .
H6DA H 0.968468 0.666576 0.246036 0.089 Uiso 1 1 calc R U . . .
H6DB H 0.974761 0.633834 0.309663 0.089 Uiso 1 1 calc R U . . .
H6DC H 0.886379 0.594282 0.238941 0.089 Uiso 1 1 calc R U . . .
C7D C 1.09892(11) 0.55263(11) 0.24080(10) 0.0503(4) Uani 1 1 d . . . . .
H7DA H 1.057957 0.509049 0.197301 0.075 Uiso 1 1 calc R U . . .
H7DB H 1.106294 0.534013 0.280779 0.075 Uiso 1 1 calc R U . . .
H7DC H 1.153633 0.579516 0.241181 0.075 Uiso 1 1 calc R U . . .
C8D C 1.12671(12) 0.67382(10) 0.31345(9) 0.0570(5) Uani 1 1 d . . . . .
H8DA H 1.184748 0.695072 0.320210 0.085 Uiso 1 1 calc R U . . .
H8DB H 1.123546 0.655727 0.352327 0.085 Uiso 1 1 calc R U . . .
H8DC H 1.111287 0.713663 0.311866 0.085 Uiso 1 1 calc R U . . .
C11D C 0.86228(9) 0.63063(7) -0.09413(7) 0.0299(3) Uani 1 1 d . . . . .
C12D C 0.79777(9) 0.61852(8) -0.07614(8) 0.0348(3) Uani 1 1 d . . . . .
H12D H 0.812737 0.644517 -0.030086 0.042 Uiso 1 1 calc R U . . .
C13D C 0.71241(10) 0.56914(9) -0.12458(9) 0.0424(3) Uani 1 1 d . . . . .
H13D H 0.669621 0.562025 -0.111709 0.051 Uiso 1 1 calc R U . . .
C14D C 0.69016(10) 0.53046(10) -0.19157(9) 0.0487(4) Uani 1 1 d . . . . .
H14D H 0.631982 0.496617 -0.224719 0.058 Uiso 1 1 calc R U . . .
C15D C 0.75300(11) 0.54109(10) -0.21048(9) 0.0491(4) Uani 1 1 d . . . . .
H15D H 0.737663 0.514315 -0.256406 0.059 Uiso 1 1 calc R U . . .
C16D C 0.83793(10) 0.59082(8) -0.16214(8) 0.0381(3) Uani 1 1 d . . . . .
H16D H 0.880320 0.597944 -0.175518 0.046 Uiso 1 1 calc R U . . .
C21D C 0.99779(9) 0.79790(7) 0.00238(7) 0.0277(3) Uani 1 1 d . . . . .
C22D C 0.93361(9) 0.81640(8) -0.01915(7) 0.0310(3) Uani 1 1 d . . . . .
H22D H 0.877187 0.777779 -0.052686 0.037 Uiso 1 1 calc R U . . .
C23D C 0.95114(10) 0.89056(8) 0.00781(8) 0.0358(3) Uani 1 1 d . . . . .
H23D H 0.906827 0.902099 -0.007162 0.043 Uiso 1 1 calc R U . . .
C24D C 1.03337(10) 0.94740(8) 0.05652(8) 0.0356(3) Uani 1 1 d . . . . .
H24D H 1.045359 0.997847 0.075231 0.043 Uiso 1 1 calc R U . . .
C25D C 1.09835(10) 0.93056(8) 0.07800(7) 0.0357(3) Uani 1 1 d . . . . .
H25D H 1.154830 0.969675 0.110894 0.043 Uiso 1 1 calc R U . . .
C26D C 1.08066(9) 0.85675(8) 0.05140(7) 0.0329(3) Uani 1 1 d . . . . .
H26D H 1.125363 0.845714 0.066586 0.039 Uiso 1 1 calc R U . . .
C31D C 1.04983(8) 0.69859(7) -0.06279(7) 0.0286(3) Uani 1 1 d . . . . .
C32D C 1.08741(9) 0.75762(8) -0.08661(8) 0.0345(3) Uani 1 1 d . . . . .
H32D H 1.074533 0.797578 -0.086148 0.041 Uiso 1 1 calc R U . . .
C33D C 1.14339(10) 0.75875(9) -0.11098(8) 0.0413(3) Uani 1 1 d . . . . .
H33D H 1.168015 0.799090 -0.127259 0.050 Uiso 1 1 calc R U . . .
C34D C 1.16318(10) 0.70125(9) -0.11154(8) 0.0418(3) Uani 1 1 d . . . . .
H34D H 1.201783 0.702285 -0.127750 0.050 Uiso 1 1 calc R U . . .
C35D C 1.12652(11) 0.64213(9) -0.08837(8) 0.0421(4) Uani 1 1 d . . . . .
H35D H 1.139796 0.602422 -0.088879 0.051 Uiso 1 1 calc R U . . .
C36D C 1.07040(10) 0.64086(8) -0.06440(7) 0.0354(3) Uani 1 1 d . . . . .
H36D H 1.045482 0.599949 -0.048794 0.043 Uiso 1 1 calc R U . . .
B1D B 0.98102(9) 0.59515(8) 0.13516(8) 0.0276(3) Uani 1 1 d . . . . .
Si1E Si 0.61390(2) 0.34656(2) -0.03087(2) 0.02324(8) Uani 1 1 d . . . . .
C11E C 0.64202(8) 0.44911(7) -0.00062(6) 0.0244(2) Uani 1 1 d . . . . .
C12E C 0.72629(8) 0.50506(8) 0.04817(7) 0.0294(3) Uani 1 1 d . . . . .
H12E H 0.768244 0.490671 0.063729 0.035 Uiso 1 1 calc R U . . .
C13E C 0.74933(9) 0.58092(8) 0.07403(7) 0.0329(3) Uani 1 1 d . . . . .
H13E H 0.806623 0.617880 0.107182 0.039 Uiso 1 1 calc R U . . .
C14E C 0.68903(9) 0.60301(8) 0.05166(8) 0.0335(3) Uani 1 1 d . . . . .
H14E H 0.704895 0.655004 0.069473 0.040 Uiso 1 1 calc R U . . .
C15E C 0.60551(9) 0.54900(8) 0.00322(8) 0.0331(3) Uani 1 1 d . . . . .
H15E H 0.564069 0.563981 -0.012302 0.040 Uiso 1 1 calc R U . . .
C16E C 0.58235(8) 0.47280(7) -0.02268(7) 0.0290(3) Uani 1 1 d . . . . .
H16E H 0.524973 0.436216 -0.055936 0.035 Uiso 1 1 calc R U . . .
C21E C 0.68523(8) 0.34180(7) -0.06594(6) 0.0261(2) Uani 1 1 d . . . . .
C22E C 0.72896(9) 0.40144(8) -0.08615(8) 0.0345(3) Uani 1 1 d . . . . .
H22E H 0.721617 0.444659 -0.082908 0.041 Uiso 1 1 calc R U . . .
C23E C 0.78331(10) 0.39845(9) -0.11105(8) 0.0403(3) Uani 1 1 d . . . . .
H23E H 0.812559 0.439435 -0.124680 0.048 Uiso 1 1 calc R U . . .
C24E C 0.79459(9) 0.33619(9) -0.11589(8) 0.0394(3) Uani 1 1 d . . . . .
H24E H 0.831818 0.334363 -0.132645 0.047 Uiso 1 1 calc R U . . .
C25E C 0.75167(10) 0.27615(9) -0.09635(8) 0.0391(3) Uani 1 1 d . . . . .
H25E H 0.759275 0.233083 -0.099968 0.047 Uiso 1 1 calc R U . . .
C26E C 0.69744(9) 0.27892(8) -0.07144(7) 0.0336(3) Uani 1 1 d . . . . .
H26E H 0.668366 0.237641 -0.058004 0.040 Uiso 1 1 calc R U . . .
C31E C 0.49934(8) 0.28245(7) -0.09910(7) 0.0258(2) Uani 1 1 d . . . . .
C32E C 0.47569(9) 0.23864(8) -0.16540(7) 0.0336(3) Uani 1 1 d . . . . .
H32E H 0.518485 0.243448 -0.177537 0.040 Uiso 1 1 calc R U . . .
C33E C 0.39038(10) 0.18794(9) -0.21412(8) 0.0426(4) Uani 1 1 d . . . . .
H33E H 0.375513 0.158912 -0.259042 0.051 Uiso 1 1 calc R U . . .
C34E C 0.32761(9) 0.18011(9) -0.19682(8) 0.0418(3) Uani 1 1 d . . . . .
H34E H 0.269579 0.145319 -0.229776 0.050 Uiso 1 1 calc R U . . .
C35E C 0.34913(9) 0.22286(9) -0.13159(8) 0.0366(3) Uani 1 1 d . . . . .
H35E H 0.305881 0.217774 -0.119979 0.044 Uiso 1 1 calc R U . . .
C36E C 0.43423(9) 0.27331(8) -0.08303(7) 0.0300(3) Uani 1 1 d . . . . .
H36E H 0.448475 0.302045 -0.038225 0.036 Uiso 1 1 calc R U . . .
O1E O 0.72062(7) 0.37548(6) 0.24285(5) 0.0318(2) Uani 0.8809(8) 1 d . . P A 1
O2E O 0.63590(8) 0.25049(7) 0.17046(6) 0.0282(2) Uani 0.8809(8) 1 d . . P A 1
C1E C 0.6289(3) 0.3112(2) 0.0466(2) 0.0277(7) Uani 0.8809(8) 1 d . . P A 1
H1E H 0.607381 0.257658 0.037670 0.033 Uiso 0.8809(8) 1 calc R U P A 1
C2E C 0.66685(10) 0.35507(9) 0.11212(8) 0.0295(3) Uani 0.8809(8) 1 d . . P A 1
H2E H 0.691150 0.408852 0.121254 0.035 Uiso 0.8809(8) 1 calc R U P A 1
C3E C 0.69569(10) 0.32992(8) 0.28528(7) 0.0283(3) Uani 0.8809(8) 1 d . . P A 1
C4E C 0.66715(14) 0.24813(14) 0.24204(12) 0.0286(5) Uani 0.8809(8) 1 d . . P A
1
C5E C 0.62420(12) 0.33743(10) 0.28913(9) 0.0395(4) Uani 0.8809(8) 1 d . . P A 1
H5EA H 0.643248 0.391835 0.307518 0.059 Uiso 0.8809(8) 1 calc R U P A 1
H5EB H 0.607968 0.310940 0.320113 0.059 Uiso 0.8809(8) 1 calc R U P A 1
H5EC H 0.575138 0.314376 0.242267 0.059 Uiso 0.8809(8) 1 calc R U P A 1
C6E C 0.77075(12) 0.36207(10) 0.35788(9) 0.0446(4) Uani 0.8809(8) 1 d . . P A 1
H6EA H 0.819939 0.365465 0.354157 0.067 Uiso 0.8809(8) 1 calc R U P A 1
H6EB H 0.756259 0.328194 0.384713 0.067 Uiso 0.8809(8) 1 calc R U P A 1
H6EC H 0.784557 0.413316 0.381675 0.067 Uiso 0.8809(8) 1 calc R U P A 1
C7E C 0.59469(15) 0.18358(11) 0.24653(11) 0.0395(4) Uani 0.8809(8) 1 d . . P A
1
H7EA H 0.544438 0.189048 0.227793 0.059 Uiso 0.8809(8) 1 calc R U P A 1
H7EB H 0.612095 0.186377 0.295463 0.059 Uiso 0.8809(8) 1 calc R U P A 1
H7EC H 0.581075 0.133919 0.219206 0.059 Uiso 0.8809(8) 1 calc R U P A 1
C8E C 0.73950(13) 0.23236(12) 0.25647(11) 0.0455(4) Uani 0.8809(8) 1 d . . P A
1
H8EA H 0.719567 0.185658 0.220213 0.068 Uiso 0.8809(8) 1 calc R U P A 1
H8EB H 0.758865 0.225470 0.302289 0.068 Uiso 0.8809(8) 1 calc R U P A 1
H8EC H 0.786691 0.275776 0.256217 0.068 Uiso 0.8809(8) 1 calc R U P A 1
B1E B 0.67514(11) 0.32596(9) 0.17575(9) 0.0265(3) Uani 0.8809(8) 1 d . . P A 1
O1E' O 0.5863(6) 0.2105(6) 0.1593(5) 0.044(2) Uani 0.1191(8) 1 d . . P A 2
O2E' O 0.7205(5) 0.3014(5) 0.1902(5) 0.043(2) Uani 0.1191(8) 1 d . . P A 2
C1E' C 0.641(3) 0.321(2) 0.042(2) 0.036(5) Uani 0.1191(8) 1 d . . P A 2
H1E' H 0.698371 0.355526 0.075474 0.043 Uiso 0.1191(8) 1 calc R U P A 2
C2E' C 0.6045(8) 0.2679(8) 0.0646(7) 0.038(3) Uani 0.1191(8) 1 d . . P A 2
H2E' H 0.548391 0.228432 0.031315 0.045 Uiso 0.1191(8) 1 calc R U P A 2
C3E' C 0.6386(12) 0.2330(13) 0.2376(11) 0.033(3) Uani 0.1191(8) 1 d . . P A 2
C4E' C 0.7281(8) 0.2736(8) 0.2493(6) 0.037(2) Uani 0.1191(8) 1 d . . P A 2
C5E' C 0.6099(13) 0.1601(11) 0.2553(10) 0.053(4) Uani 0.1191(8) 1 d . . P A 2
H5ED H 0.548847 0.135521 0.239972 0.080 Uiso 0.1191(8) 1 calc R U P A 2
H5EE H 0.641056 0.172133 0.305926 0.080 Uiso 0.1191(8) 1 calc R U P A 2
H5EF H 0.621042 0.125164 0.231442 0.080 Uiso 0.1191(8) 1 calc R U P A 2
C6E' C 0.6194(15) 0.2915(13) 0.2691(10) 0.075(5) Uani 0.1191(8) 1 d . . P A 2
H6ED H 0.671415 0.332282 0.310422 0.112 Uiso 0.1191(8) 1 calc R U P A 2
H6EE H 0.575701 0.265126 0.282514 0.112 Uiso 0.1191(8) 1 calc R U P A 2
H6EF H 0.599141 0.314024 0.234159 0.112 Uiso 0.1191(8) 1 calc R U P A 2
C7E' C 0.7579(12) 0.2134(11) 0.2387(9) 0.056(4) Uani 0.1191(8) 1 d . . P A 2
H7ED H 0.709661 0.165777 0.201256 0.084 Uiso 0.1191(8) 1 calc R U P A 2
H7EE H 0.778945 0.202419 0.282260 0.084 Uiso 0.1191(8) 1 calc R U P A 2
H7EF H 0.803380 0.234969 0.226095 0.084 Uiso 0.1191(8) 1 calc R U P A 2
C8E' C 0.7944(11) 0.3379(8) 0.3121(8) 0.061(4) Uani 0.1191(8) 1 d . . P A 2
H8ED H 0.849605 0.353341 0.314090 0.092 Uiso 0.1191(8) 1 calc R U P A 2
H8EE H 0.794505 0.323033 0.353096 0.092 Uiso 0.1191(8) 1 calc R U P A 2
H8EF H 0.784217 0.380972 0.311925 0.092 Uiso 0.1191(8) 1 calc R U P A 2
B1E' B 0.6387(9) 0.2581(9) 0.1386(9) 0.035(3) Uani 0.1191(8) 1 d . . P A 2
Si1F Si 0.29812(2) 0.02734(2) -0.02445(2) 0.02896(9) Uani 1 1 d . . . . .
C11F C 0.32755(9) 0.12996(7) 0.00904(7) 0.0285(3) Uani 1 1 d . . . . .
C12F C 0.41211(9) 0.18698(8) 0.05589(7) 0.0326(3) Uani 1 1 d . . . . .
H12F H 0.455157 0.173803 0.069020 0.039 Uiso 1 1 calc R U . . .
C13F C 0.43401(9) 0.26231(8) 0.08339(7) 0.0345(3) Uani 1 1 d . . . . .
H13F H 0.491645 0.300135 0.114765 0.041 Uiso 1 1 calc R U . . .
C14F C 0.37170(10) 0.28235(8) 0.06504(7) 0.0336(3) Uani 1 1 d . . . . .
H14F H 0.386686 0.333805 0.084098 0.040 Uiso 1 1 calc R U . . .
C15F C 0.28759(9) 0.22723(8) 0.01890(8) 0.0340(3) Uani 1 1 d . . . . .
H15F H 0.244868 0.240795 0.006364 0.041 Uiso 1 1 calc R U . . .
C16F C 0.26603(9) 0.15182(8) -0.00901(7) 0.0318(3) Uani 1 1 d . . . . .
H16F H 0.208410 0.114469 -0.040943 0.038 Uiso 1 1 calc R U . . .
C21F C 0.36960(9) 0.02023(8) -0.05799(7) 0.0311(3) Uani 1 1 d . . . . .
C22F C 0.41776(10) 0.07913(8) -0.07658(7) 0.0359(3) Uani 1 1 d . . . . .
H22F H 0.414175 0.124350 -0.072602 0.043 Uiso 1 1 calc R U . . .
C23F C 0.47088(10) 0.07217(9) -0.10086(8) 0.0419(3) Uani 1 1 d . . . . .
H23F H 0.503351 0.112507 -0.113327 0.050 Uiso 1 1 calc R U . . .
C24F C 0.47636(10) 0.00608(10) -0.10684(8) 0.0440(4) Uani 1 1 d . . . . .
H24F H 0.513227 0.001637 -0.122775 0.053 Uiso 1 1 calc R U . . .
C25F C 0.42826(11) -0.05322(9) -0.08964(8) 0.0437(4) Uani 1 1 d . . . . .
H25F H 0.431350 -0.098677 -0.094600 0.052 Uiso 1 1 calc R U . . .
C26F C 0.37549(10) -0.04630(9) -0.06513(8) 0.0388(3) Uani 1 1 d . . . . .
H26F H 0.342981 -0.087050 -0.053048 0.047 Uiso 1 1 calc R U . . .
C31F C 0.18482(9) -0.03156(7) -0.09498(7) 0.0307(3) Uani 1 1 d . . . . .
C32F C 0.16159(10) -0.06527(9) -0.16422(8) 0.0397(3) Uani 1 1 d . . . . .
H32F H 0.204603 -0.057347 -0.177013 0.048 Uiso 1 1 calc R U . . .
C33F C 0.07685(11) -0.11017(10) -0.21477(8) 0.0481(4) Uani 1 1 d . . . . .
H33F H 0.062387 -0.132952 -0.261560 0.058 Uiso 1 1 calc R U . . .
C34F C 0.01351(10) -0.12182(9) -0.19726(9) 0.0433(4) Uani 1 1 d . . . . .
H34F H -0.044472 -0.152080 -0.232034 0.052 Uiso 1 1 calc R U . . .
C35F C 0.03469(10) -0.08931(9) -0.12894(8) 0.0391(3) Uani 1 1 d . . . . .
H35F H -0.008755 -0.097482 -0.116646 0.047 Uiso 1 1 calc R U . . .
C36F C 0.11940(10) -0.04476(8) -0.07841(8) 0.0347(3) Uani 1 1 d . . . . .
H36F H 0.133338 -0.022764 -0.031603 0.042 Uiso 1 1 calc R U . . .
O1F O 0.38583(7) 0.04390(6) 0.24465(5) 0.0316(2) Uani 0.8809(8) 1 d . . P A 1
O2F O 0.30635(9) -0.08045(7) 0.17088(6) 0.0277(2) Uani 0.8809(8) 1 d . . P A 1
C1F C 0.30418(16) -0.01445(15) 0.04884(14) 0.0305(5) Uani 0.8809(8) 1 d . . P A
1
H1F H 0.281631 -0.068275 0.037698 0.037 Uiso 0.8809(8) 1 calc R U P A 1
C2F C 0.33830(10) 0.02736(9) 0.11516(8) 0.0310(3) Uani 0.8809(8) 1 d . . P A 1
H2F H 0.361402 0.081187 0.125592 0.037 Uiso 0.8809(8) 1 calc R U P A 1
C3F C 0.36158(10) -0.00380(8) 0.28570(8) 0.0289(3) Uani 0.8809(8) 1 d . . P A 1
C4F C 0.33750(13) -0.08360(12) 0.24211(10) 0.0271(4) Uani 0.8809(8) 1 d . . P A
1
C5F C 0.28681(12) -0.00162(10) 0.28816(10) 0.0404(4) Uani 0.8809(8) 1 d . . P A
1
H5FA H 0.302078 0.051842 0.305512 0.061 Uiso 0.8809(8) 1 calc R U P A 1
H5FB H 0.272155 -0.028520 0.319469 0.061 Uiso 0.8809(8) 1 calc R U P A 1
H5FC H 0.237908 -0.026778 0.241080 0.061 Uiso 0.8809(8) 1 calc R U P A 1
C6F C 0.43641(12) 0.02932(10) 0.35887(9) 0.0451(4) Uani 0.8809(8) 1 d . . P A 1
H6FA H 0.487497 0.038021 0.355678 0.068 Uiso 0.8809(8) 1 calc R U P A 1
H6FB H 0.424170 -0.006814 0.384333 0.068 Uiso 0.8809(8) 1 calc R U P A 1
H6FC H 0.445783 0.078106 0.383757 0.068 Uiso 0.8809(8) 1 calc R U P A 1
C7F C 0.41338(14) -0.09453(13) 0.25790(11) 0.0428(4) Uani 0.8809(8) 1 d . . P A
1
H7FA H 0.396297 -0.140288 0.222097 0.064 Uiso 0.8809(8) 1 calc R U P A 1
H7FB H 0.433522 -0.100889 0.303893 0.064 Uiso 0.8809(8) 1 calc R U P A 1
H7FC H 0.459117 -0.049441 0.257848 0.064 Uiso 0.8809(8) 1 calc R U P A 1
C8F C 0.2670(2) -0.15098(13) 0.24584(15) 0.0363(6) Uani 0.8809(8) 1 d . . P A 1
H8FA H 0.214583 -0.148988 0.225552 0.054 Uiso 0.8809(8) 1 calc R U P A 1
H8FB H 0.283796 -0.147945 0.294768 0.054 Uiso 0.8809(8) 1 calc R U P A 1
H8FC H 0.257304 -0.199270 0.219590 0.054 Uiso 0.8809(8) 1 calc R U P A 1
B1F B 0.34361(11) -0.00441(9) 0.17721(9) 0.0270(3) Uani 0.8809(8) 1 d . . P A 1
O1F' O 0.2595(6) -0.1156(5) 0.1573(4) 0.0319(17) Uani 0.1191(8) 1 d . . P A 2
O2F' O 0.3981(5) -0.0216(5) 0.1966(5) 0.0389(19) Uani 0.1191(8) 1 d . . P A 2
C1F' C 0.3350(11) 0.0083(11) 0.0596(11) 0.030(4) Uani 0.1191(8) 1 d . . P A 2
H1F' H 0.390074 0.044699 0.096834 0.036 Uiso 0.1191(8) 1 calc R U P A 2
C2F' C 0.2884(8) -0.0529(7) 0.0694(7) 0.035(2) Uani 0.1191(8) 1 d . . P A 2
H2F' H 0.235552 -0.091604 0.030966 0.043 Uiso 0.1191(8) 1 calc R U P A 2
C3F' C 0.3046(10) -0.0964(11) 0.2348(9) 0.031(3) Uani 0.1191(8) 1 d . . P A 2
C4F' C 0.3986(8) -0.0527(8) 0.2528(7) 0.037(2) Uani 0.1191(8) 1 d . . P A 2
C5F' C 0.2738(15) -0.1707(12) 0.2505(13) 0.036(4) Uani 0.1191(8) 1 d . . P A 2
H5FD H 0.212377 -0.195576 0.233238 0.054 Uiso 0.1191(8) 1 calc R U P A 2
H5FE H 0.302782 -0.159985 0.301111 0.054 Uiso 0.1191(8) 1 calc R U P A 2
H5FF H 0.286396 -0.204812 0.227321 0.054 Uiso 0.1191(8) 1 calc R U P A 2
C6F' C 0.2776(10) -0.0440(9) 0.2620(8) 0.047(3) Uani 0.1191(8) 1 d . . P A 2
H6FD H 0.254311 -0.024530 0.225422 0.071 Uiso 0.1191(8) 1 calc R U P A 2
H6FE H 0.326972 -0.000881 0.303208 0.071 Uiso 0.1191(8) 1 calc R U P A 2
H6FF H 0.234075 -0.073289 0.274762 0.071 Uiso 0.1191(8) 1 calc R U P A 2
C7F' C 0.4322(12) -0.1095(12) 0.2470(12) 0.060(4) Uani 0.1191(8) 1 d . . P A 2
H7FD H 0.445542 -0.124085 0.289215 0.090 Uiso 0.1191(8) 1 calc R U P A 2
H7FE H 0.483520 -0.084257 0.242071 0.090 Uiso 0.1191(8) 1 calc R U P A 2
H7FF H 0.388369 -0.155454 0.206002 0.090 Uiso 0.1191(8) 1 calc R U P A 2
C8F' C 0.4591(11) 0.0116(8) 0.3207(8) 0.062(4) Uani 0.1191(8) 1 d . . P A 2
H8FD H 0.441972 0.050280 0.321399 0.093 Uiso 0.1191(8) 1 calc R U P A 2
H8FE H 0.516554 0.034997 0.325908 0.093 Uiso 0.1191(8) 1 calc R U P A 2
H8FF H 0.458408 -0.008128 0.359230 0.093 Uiso 0.1191(8) 1 calc R U P A 2
B1F' B 0.3160(8) -0.0651(8) 0.1415(8) 0.030(2) Uani 0.1191(8) 1 d . . P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1A 0.02951(17) 0.02746(17) 0.02010(17) 0.00923(13) 0.01262(14) 0.01672(14)
O1A 0.0399(5) 0.0281(4) 0.0254(5) 0.0115(4) 0.0169(4) 0.0124(4)
O2A 0.0328(5) 0.0289(4) 0.0210(4) 0.0085(3) 0.0120(4) 0.0160(4)
C1A 0.0314(6) 0.0307(6) 0.0271(6) 0.0126(5) 0.0154(5) 0.0181(5)
C2A 0.0384(7) 0.0315(6) 0.0284(7) 0.0132(5) 0.0183(6) 0.0190(6)
C3A 0.0337(7) 0.0257(6) 0.0220(6) 0.0087(5) 0.0126(5) 0.0099(5)
C4A 0.0317(6) 0.0290(6) 0.0222(6) 0.0097(5) 0.0123(5) 0.0149(5)
C5A 0.0480(9) 0.0395(8) 0.0226(7) 0.0090(6) 0.0070(6) 0.0087(7)
C6A 0.0554(9) 0.0394(7) 0.0410(8) 0.0147(6) 0.0332(8) 0.0250(7)
C7A 0.0462(9) 0.0562(9) 0.0424(9) 0.0232(7) 0.0196(7) 0.0350(8)
C8A 0.0489(8) 0.0282(6) 0.0332(7) 0.0115(6) 0.0231(7) 0.0137(6)
C11A 0.0307(6) 0.0309(6) 0.0228(6) 0.0119(5) 0.0152(5) 0.0180(5)
C12A 0.0295(6) 0.0321(6) 0.0305(7) 0.0123(5) 0.0156(5) 0.0173(5)
C13A 0.0367(7) 0.0342(7) 0.0402(8) 0.0171(6) 0.0219(6) 0.0237(6)
C14A 0.0411(8) 0.0277(6) 0.0365(7) 0.0116(5) 0.0219(6) 0.0191(6)
C15A 0.0332(7) 0.0314(7) 0.0331(7) 0.0096(5) 0.0131(6) 0.0152(6)
C16A 0.0322(7) 0.0340(7) 0.0300(7) 0.0129(5) 0.0141(6) 0.0201(6)
C21A 0.0338(7) 0.0309(6) 0.0239(6) 0.0118(5) 0.0152(5) 0.0181(5)
C22A 0.0376(7) 0.0329(6) 0.0272(7) 0.0112(5) 0.0186(6) 0.0194(6)
C23A 0.0340(7) 0.0416(7) 0.0358(8) 0.0156(6) 0.0198(6) 0.0200(6)
C24A 0.0308(7) 0.0547(9) 0.0323(8) 0.0089(7) 0.0116(6) 0.0160(7)
C25A 0.0383(8) 0.0711(11) 0.0242(7) 0.0008(7) 0.0133(6) 0.0170(8)
C26A 0.0344(7) 0.0552(9) 0.0275(7) 0.0070(6) 0.0172(6) 0.0189(7)
C31A 0.0301(6) 0.0280(6) 0.0218(6) 0.0074(5) 0.0114(5) 0.0165(5)
C32A 0.0360(7) 0.0283(6) 0.0324(7) 0.0091(5) 0.0163(6) 0.0178(6)
C33A 0.0425(8) 0.0362(7) 0.0345(7) 0.0065(6) 0.0163(6) 0.0262(6)
C34A 0.0331(7) 0.0471(8) 0.0308(7) 0.0058(6) 0.0160(6) 0.0228(6)
C35A 0.0419(8) 0.0390(7) 0.0383(8) 0.0144(6) 0.0254(7) 0.0197(6)
C36A 0.0406(7) 0.0330(7) 0.0330(7) 0.0139(5) 0.0214(6) 0.0223(6)
B1A 0.0291(7) 0.0301(7) 0.0256(7) 0.0106(6) 0.0145(6) 0.0155(6)
Si1B 0.03392(19) 0.02901(17) 0.02075(17) 0.00963(13) 0.01295(14) 0.02017(15)
C11B 0.0369(7) 0.0268(6) 0.0254(6) 0.0119(5) 0.0141(5) 0.0188(5)
C12B 0.0409(8) 0.0373(7) 0.0290(7) 0.0093(6) 0.0162(6) 0.0197(6)
C13B 0.0460(9) 0.0431(8) 0.0296(8) 0.0068(6) 0.0108(7) 0.0177(7)
C14B 0.0347(8) 0.0420(8) 0.0409(9) 0.0161(7) 0.0096(7) 0.0157(7)
C15B 0.0388(8) 0.0407(8) 0.0478(9) 0.0239(7) 0.0227(7) 0.0232(7)
C16B 0.0404(7) 0.0339(7) 0.0334(7) 0.0164(6) 0.0200(6) 0.0222(6)
C21B 0.0361(7) 0.0332(6) 0.0221(6) 0.0072(5) 0.0125(5) 0.0217(6)
C22B 0.0505(9) 0.0378(7) 0.0333(7) 0.0118(6) 0.0213(7) 0.0296(7)
C23B 0.0569(10) 0.0516(9) 0.0401(8) 0.0133(7) 0.0242(7) 0.0402(8)
C24B 0.0435(8) 0.0569(9) 0.0345(8) 0.0091(7) 0.0211(7) 0.0299(7)
C25B 0.0516(9) 0.0442(8) 0.0415(9) 0.0149(7) 0.0286(8) 0.0251(7)
C26B 0.0492(8) 0.0382(7) 0.0368(8) 0.0147(6) 0.0253(7) 0.0274(7)
C31B 0.0324(6) 0.0299(6) 0.0217(6) 0.0098(5) 0.0148(5) 0.0185(5)
C32B 0.0326(7) 0.0357(7) 0.0277(7) 0.0128(5) 0.0134(6) 0.0200(6)
C33B 0.0354(7) 0.0311(6) 0.0271(7) 0.0096(5) 0.0121(6) 0.0134(6)
C34B 0.0451(8) 0.0267(6) 0.0312(7) 0.0118(5) 0.0221(6) 0.0189(6)
C35B 0.0374(7) 0.0321(6) 0.0347(7) 0.0149(5) 0.0215(6) 0.0222(6)
C36B 0.0294(6) 0.0301(6) 0.0257(6) 0.0094(5) 0.0134(5) 0.0162(5)
O1B 0.0237(6) 0.0366(6) 0.0318(6) 0.0196(5) 0.0104(5) 0.0104(5)
O2B 0.0257(5) 0.0377(6) 0.0254(5) 0.0149(4) 0.0091(4) 0.0092(5)
C1B 0.0303(15) 0.0246(14) 0.0237(8) 0.0105(9) 0.0135(10) 0.0150(11)
C2B 0.0279(7) 0.0277(8) 0.0238(7) 0.0090(6) 0.0090(6) 0.0119(6)
C3B 0.0353(10) 0.0355(10) 0.0268(8) 0.0169(7) 0.0175(8) 0.0200(8)
C4B 0.0277(8) 0.0352(8) 0.0227(7) 0.0118(6) 0.0074(6) 0.0131(7)
C5B 0.0864(16) 0.0745(14) 0.0637(14) 0.0400(12) 0.0561(13) 0.0613(14)
C6B 0.0536(12) 0.0387(12) 0.0388(12) 0.0238(9) 0.0223(10) 0.0177(9)
C7B 0.0547(12) 0.0430(10) 0.0261(9) 0.0083(7) -0.0005(8) 0.0107(9)
C8B 0.0448(11) 0.0653(13) 0.0473(12) 0.0237(11) 0.0193(9) 0.0392(10)
B1B 0.0247(8) 0.0256(8) 0.0257(9) 0.0125(7) 0.0125(7) 0.0127(7)
O1B' 0.053(5) 0.044(4) 0.040(4) 0.011(3) 0.022(4) 0.025(4)
O2B' 0.046(6) 0.034(4) 0.051(5) 0.017(4) 0.023(5) 0.019(4)
C1B' 0.021(9) 0.016(8) 0.038(4) 0.014(5) 0.017(6) 0.003(6)
C2B' 0.040(6) 0.041(6) 0.037(4) 0.012(4) 0.016(4) 0.022(5)
C3B' 0.043(6) 0.055(5) 0.047(4) 0.020(4) 0.024(4) 0.029(5)
C4B' 0.090(11) 0.056(6) 0.051(6) 0.029(5) 0.037(7) 0.052(7)
C5B' 0.049(7) 0.059(8) 0.054(5) 0.025(5) 0.017(5) 0.022(7)
C6B' 0.065(8) 0.070(10) 0.066(10) 0.027(8) 0.039(7) 0.047(8)
C7B' 0.097(11) 0.076(12) 0.029(7) -0.001(7) 0.013(7) 0.064(9)
C8B' 0.093(11) 0.046(7) 0.017(7) 0.006(6) 0.020(8) 0.033(7)
B1B' 0.047(7) 0.030(4) 0.040(4) 0.011(3) 0.024(5) 0.011(5)
Si1C 0.02819(17) 0.02576(16) 0.02214(17) 0.00907(13) 0.01206(14) 0.01487(14)
C11C 0.0288(6) 0.0257(6) 0.0279(6) 0.0124(5) 0.0143(5) 0.0118(5)
C12C 0.0347(7) 0.0389(7) 0.0280(7) 0.0105(6) 0.0166(6) 0.0119(6)
C13C 0.0401(8) 0.0462(8) 0.0288(7) 0.0079(6) 0.0128(7) 0.0082(7)
C14C 0.0288(7) 0.0440(8) 0.0387(8) 0.0142(7) 0.0098(6) 0.0068(6)
C15C 0.0324(7) 0.0404(7) 0.0456(9) 0.0212(7) 0.0218(7) 0.0170(6)
C16C 0.0339(7) 0.0325(6) 0.0320(7) 0.0147(5) 0.0191(6) 0.0165(6)
C21C 0.0276(6) 0.0307(6) 0.0226(6) 0.0051(5) 0.0086(5) 0.0163(5)
C22C 0.0469(8) 0.0362(7) 0.0315(7) 0.0085(6) 0.0157(6) 0.0260(7)
C23C 0.0556(10) 0.0545(9) 0.0355(8) 0.0054(7) 0.0155(7) 0.0421(8)
C24C 0.0362(8) 0.0629(10) 0.0333(8) 0.0045(7) 0.0160(6) 0.0295(7)
C25C 0.0349(7) 0.0452(8) 0.0379(8) 0.0072(6) 0.0200(6) 0.0161(7)
C26C 0.0330(7) 0.0330(7) 0.0354(7) 0.0093(6) 0.0183(6) 0.0173(6)
C31C 0.0298(6) 0.0281(6) 0.0219(6) 0.0099(5) 0.0142(5) 0.0157(5)
C32C 0.0296(6) 0.0319(6) 0.0263(6) 0.0107(5) 0.0131(5) 0.0164(5)
C33C 0.0325(7) 0.0305(6) 0.0259(6) 0.0077(5) 0.0128(5) 0.0124(5)
C34C 0.0442(8) 0.0274(6) 0.0289(7) 0.0115(5) 0.0206(6) 0.0196(6)
C35C 0.0374(7) 0.0341(7) 0.0341(7) 0.0146(6) 0.0189(6) 0.0232(6)
C36C 0.0297(6) 0.0292(6) 0.0280(6) 0.0097(5) 0.0130(5) 0.0155(5)
O1C 0.0212(5) 0.0299(5) 0.0252(6) 0.0135(5) 0.0092(5) 0.0085(5)
O2C 0.0232(5) 0.0328(5) 0.0301(6) 0.0147(4) 0.0088(4) 0.0074(4)
C1C 0.0268(10) 0.0235(10) 0.0258(8) 0.0098(7) 0.0129(8) 0.0121(8)
C2C 0.0285(7) 0.0287(7) 0.0248(7) 0.0102(6) 0.0108(6) 0.0113(6)
C3C 0.0298(9) 0.0286(9) 0.0224(8) 0.0119(7) 0.0121(8) 0.0145(8)
C4C 0.0263(8) 0.0315(8) 0.0252(8) 0.0117(6) 0.0065(6) 0.0127(7)
C5C 0.0611(12) 0.0454(10) 0.0503(11) 0.0230(9) 0.0376(10) 0.0359(9)
C6C 0.0459(10) 0.0277(12) 0.0323(10) 0.0160(10) 0.0211(8) 0.0157(10)
C7C 0.0359(10) 0.0538(12) 0.0551(13) 0.0254(10) 0.0183(9) 0.0293(9)
C8C 0.0447(10) 0.0417(10) 0.0318(10) 0.0069(8) -0.0022(8) 0.0103(8)
B1C 0.0262(8) 0.0241(8) 0.0277(10) 0.0119(7) 0.0130(7) 0.0108(7)
O1C' 0.053(5) 0.039(4) 0.034(3) 0.012(3) 0.020(4) 0.018(4)
O2C' 0.047(6) 0.043(4) 0.034(4) 0.015(4) 0.024(4) 0.027(4)
C1C' 0.025(6) 0.019(5) 0.025(4) 0.015(3) 0.010(4) 0.004(4)
C2C' 0.048(7) 0.042(6) 0.029(4) 0.012(4) 0.015(4) 0.020(5)
C3C' 0.040(5) 0.029(4) 0.031(4) 0.006(3) 0.015(4) 0.009(4)
C4C' 0.043(8) 0.033(5) 0.027(4) 0.006(4) 0.012(6) 0.018(6)
C5C' 0.048(6) 0.047(7) 0.028(4) 0.004(4) 0.013(4) 0.006(6)
C6C' 0.064(7) 0.049(8) 0.051(8) 0.016(7) 0.033(6) 0.031(7)
C7C' 0.061(8) 0.062(10) 0.035(7) 0.018(7) 0.020(6) 0.042(7)
C8C' 0.072(9) 0.025(6) 0.045(9) 0.011(6) 0.038(8) 0.028(7)
B1C' 0.041(7) 0.042(5) 0.034(4) 0.014(3) 0.022(5) 0.017(5)
Si1D 0.03139(18) 0.02789(17) 0.02275(17) 0.01031(13) 0.01251(14) 0.01737(14)
O1D 0.0246(5) 0.0379(5) 0.0298(5) 0.0165(4) 0.0074(4) 0.0100(4)
O2D 0.0264(5) 0.0376(5) 0.0282(5) 0.0142(4) 0.0079(4) 0.0076(4)
C1D 0.0315(6) 0.0299(6) 0.0252(6) 0.0104(5) 0.0120(5) 0.0173(5)
C2D 0.0333(7) 0.0325(7) 0.0250(7) 0.0101(5) 0.0084(5) 0.0141(6)
C3D 0.0362(7) 0.0356(7) 0.0289(7) 0.0159(5) 0.0167(6) 0.0193(6)
C4D 0.0302(7) 0.0350(7) 0.0238(6) 0.0110(5) 0.0066(5) 0.0141(6)
C5D 0.0549(10) 0.0413(8) 0.0369(8) 0.0217(7) 0.0225(7) 0.0181(7)
C6D 0.0843(14) 0.0762(13) 0.0677(13) 0.0397(11) 0.0547(12) 0.0606(12)
C7D 0.0433(9) 0.0661(11) 0.0507(10) 0.0252(8) 0.0178(8) 0.0378(8)
C8D 0.0574(11) 0.0420(9) 0.0296(8) 0.0065(7) -0.0015(8) 0.0125(8)
C11D 0.0333(7) 0.0298(6) 0.0273(7) 0.0128(5) 0.0127(5) 0.0172(5)
C12D 0.0367(7) 0.0368(7) 0.0338(7) 0.0160(6) 0.0169(6) 0.0199(6)
C13D 0.0367(8) 0.0451(8) 0.0465(9) 0.0235(7) 0.0188(7) 0.0207(7)
C14D 0.0343(8) 0.0476(9) 0.0416(9) 0.0164(7) 0.0063(7) 0.0125(7)
C15D 0.0482(9) 0.0520(9) 0.0283(8) 0.0081(7) 0.0105(7) 0.0185(8)
C16D 0.0396(8) 0.0407(7) 0.0303(7) 0.0115(6) 0.0146(6) 0.0193(6)
C21D 0.0360(7) 0.0307(6) 0.0235(6) 0.0122(5) 0.0169(5) 0.0195(6)
C22D 0.0372(7) 0.0337(7) 0.0313(7) 0.0149(5) 0.0202(6) 0.0210(6)
C23D 0.0466(8) 0.0394(7) 0.0418(8) 0.0221(6) 0.0287(7) 0.0295(7)
C24D 0.0550(9) 0.0303(6) 0.0338(7) 0.0144(6) 0.0278(7) 0.0249(6)
C25D 0.0442(8) 0.0326(7) 0.0277(7) 0.0101(5) 0.0168(6) 0.0177(6)
C26D 0.0380(7) 0.0354(7) 0.0281(7) 0.0121(5) 0.0147(6) 0.0215(6)
C31D 0.0314(6) 0.0300(6) 0.0232(6) 0.0071(5) 0.0100(5) 0.0177(5)
C32D 0.0420(8) 0.0329(7) 0.0381(8) 0.0146(6) 0.0226(6) 0.0229(6)
C33D 0.0444(8) 0.0416(8) 0.0419(8) 0.0141(6) 0.0257(7) 0.0204(7)
C34D 0.0401(8) 0.0548(9) 0.0343(8) 0.0065(7) 0.0184(6) 0.0287(7)
C35D 0.0526(9) 0.0473(8) 0.0344(8) 0.0078(6) 0.0165(7) 0.0368(8)
C36D 0.0457(8) 0.0313(7) 0.0313(7) 0.0087(5) 0.0158(6) 0.0239(6)
B1D 0.0257(7) 0.0264(6) 0.0266(7) 0.0104(5) 0.0101(6) 0.0116(6)
Si1E 0.02587(17) 0.02714(16) 0.01941(16) 0.00854(13) 0.01095(13) 0.01531(14)
C11E 0.0273(6) 0.0282(6) 0.0221(6) 0.0100(5) 0.0132(5) 0.0159(5)
C12E 0.0266(6) 0.0323(6) 0.0303(7) 0.0127(5) 0.0132(5) 0.0155(5)
C13E 0.0299(7) 0.0287(6) 0.0314(7) 0.0093(5) 0.0128(6) 0.0099(5)
C14E 0.0401(7) 0.0264(6) 0.0354(7) 0.0104(5) 0.0206(6) 0.0157(6)
C15E 0.0348(7) 0.0340(7) 0.0387(8) 0.0144(6) 0.0193(6) 0.0219(6)
C16E 0.0258(6) 0.0316(6) 0.0288(7) 0.0093(5) 0.0115(5) 0.0155(5)
C21E 0.0267(6) 0.0302(6) 0.0208(6) 0.0062(5) 0.0100(5) 0.0158(5)
C22E 0.0417(8) 0.0361(7) 0.0360(7) 0.0132(6) 0.0240(6) 0.0228(6)
C23E 0.0405(8) 0.0426(8) 0.0399(8) 0.0113(6) 0.0261(7) 0.0173(7)
C24E 0.0317(7) 0.0549(9) 0.0323(7) 0.0044(6) 0.0159(6) 0.0245(7)
C25E 0.0449(8) 0.0471(8) 0.0349(8) 0.0097(6) 0.0184(7) 0.0326(7)
C26E 0.0384(7) 0.0345(7) 0.0319(7) 0.0094(5) 0.0169(6) 0.0222(6)
C31E 0.0280(6) 0.0276(6) 0.0241(6) 0.0120(5) 0.0135(5) 0.0141(5)
C32E 0.0309(7) 0.0388(7) 0.0270(7) 0.0079(5) 0.0153(6) 0.0138(6)
C33E 0.0360(8) 0.0468(8) 0.0281(7) 0.0027(6) 0.0124(6) 0.0124(7)
C34E 0.0270(7) 0.0447(8) 0.0379(8) 0.0104(6) 0.0095(6) 0.0117(6)
C35E 0.0304(7) 0.0443(8) 0.0431(8) 0.0206(6) 0.0211(6) 0.0206(6)
C36E 0.0333(7) 0.0330(6) 0.0293(7) 0.0131(5) 0.0176(6) 0.0184(6)
O1E 0.0399(6) 0.0277(5) 0.0237(5) 0.0118(4) 0.0161(5) 0.0122(5)
O2E 0.0335(7) 0.0287(6) 0.0200(6) 0.0088(5) 0.0117(5) 0.0147(5)
C1E 0.0346(14) 0.0343(13) 0.0246(12) 0.0159(9) 0.0175(10) 0.0212(11)
C2E 0.0363(8) 0.0313(7) 0.0267(7) 0.0142(6) 0.0174(6) 0.0187(6)
C3E 0.0337(8) 0.0254(7) 0.0197(7) 0.0095(5) 0.0123(6) 0.0099(6)
C4E 0.0339(11) 0.0293(11) 0.0219(8) 0.0120(7) 0.0129(9) 0.0150(10)
C5E 0.0526(10) 0.0435(9) 0.0343(9) 0.0150(7) 0.0276(8) 0.0273(8)
C6E 0.0452(10) 0.0380(9) 0.0232(8) 0.0098(7) 0.0069(7) 0.0075(8)
C7E 0.0501(12) 0.0261(9) 0.0334(10) 0.0085(7) 0.0229(9) 0.0098(8)
C8E 0.0537(12) 0.0558(11) 0.0399(11) 0.0226(9) 0.0205(9) 0.0381(10)
B1E 0.0288(8) 0.0304(8) 0.0242(8) 0.0113(6) 0.0149(7) 0.0156(7)
O1E' 0.031(4) 0.055(5) 0.030(4) 0.014(4) 0.007(3) 0.016(4)
O2E' 0.028(4) 0.051(5) 0.037(4) 0.020(4) 0.008(3) 0.014(3)
C1E' 0.052(12) 0.041(10) 0.047(10) 0.015(8) 0.039(10) 0.034(9)
C2E' 0.032(5) 0.053(7) 0.030(4) 0.014(5) 0.015(4) 0.022(5)
C3E' 0.038(5) 0.034(7) 0.026(4) 0.007(5) 0.013(5) 0.022(6)
C4E' 0.033(5) 0.041(5) 0.027(4) 0.006(4) 0.007(3) 0.018(4)
C5E' 0.061(10) 0.045(8) 0.047(8) 0.021(7) 0.023(7) 0.022(7)
C6E' 0.139(17) 0.111(13) 0.061(8) 0.050(9) 0.072(11) 0.106(14)
C7E' 0.075(10) 0.082(10) 0.041(8) 0.025(6) 0.031(8) 0.059(9)
C8E' 0.058(8) 0.043(6) 0.034(5) 0.003(5) -0.008(5) 0.015(6)
B1E' 0.027(4) 0.041(6) 0.029(4) 0.008(5) 0.009(3) 0.015(4)
Si1F 0.0410(2) 0.03332(18) 0.02121(17) 0.01136(14) 0.01550(15) 0.02468(16)
C11F 0.0375(7) 0.0339(6) 0.0217(6) 0.0116(5) 0.0157(5) 0.0225(6)
C12F 0.0368(7) 0.0413(7) 0.0253(7) 0.0119(5) 0.0140(6) 0.0249(6)
C13F 0.0356(7) 0.0386(7) 0.0254(7) 0.0082(5) 0.0128(6) 0.0176(6)
C14F 0.0445(8) 0.0304(6) 0.0278(7) 0.0089(5) 0.0182(6) 0.0199(6)
C15F 0.0409(8) 0.0368(7) 0.0338(7) 0.0134(6) 0.0191(6) 0.0257(6)
C16F 0.0342(7) 0.0328(7) 0.0299(7) 0.0100(5) 0.0145(6) 0.0191(6)
C21F 0.0395(7) 0.0369(7) 0.0213(6) 0.0088(5) 0.0117(5) 0.0255(6)
C22F 0.0438(8) 0.0398(7) 0.0297(7) 0.0104(6) 0.0171(6) 0.0263(7)
C23F 0.0438(8) 0.0506(9) 0.0342(8) 0.0112(7) 0.0204(7) 0.0255(7)
C24F 0.0434(8) 0.0612(10) 0.0314(8) 0.0045(7) 0.0153(7) 0.0347(8)
C25F 0.0576(10) 0.0503(9) 0.0337(8) 0.0095(6) 0.0183(7) 0.0401(8)
C26F 0.0522(9) 0.0401(7) 0.0307(7) 0.0102(6) 0.0181(7) 0.0306(7)
C31F 0.0416(7) 0.0313(6) 0.0279(7) 0.0151(5) 0.0197(6) 0.0214(6)
C32F 0.0409(8) 0.0489(8) 0.0290(7) 0.0121(6) 0.0198(6) 0.0201(7)
C33F 0.0461(9) 0.0567(10) 0.0281(8) 0.0084(7) 0.0170(7) 0.0173(8)
C34F 0.0383(8) 0.0452(8) 0.0400(8) 0.0169(7) 0.0172(7) 0.0166(7)
C35F 0.0443(8) 0.0404(7) 0.0455(9) 0.0228(7) 0.0287(7) 0.0232(7)
C36F 0.0477(8) 0.0347(7) 0.0334(7) 0.0168(6) 0.0260(7) 0.0232(6)
O1F 0.0408(6) 0.0267(5) 0.0248(5) 0.0112(4) 0.0178(5) 0.0127(5)
O2F 0.0337(7) 0.0295(6) 0.0210(6) 0.0095(5) 0.0132(5) 0.0166(5)
C1F 0.0388(15) 0.0322(13) 0.0263(10) 0.0131(11) 0.0160(12) 0.0214(11)
C2F 0.0398(8) 0.0315(7) 0.0291(8) 0.0143(6) 0.0192(7) 0.0206(7)
C3F 0.0340(8) 0.0251(7) 0.0226(7) 0.0095(5) 0.0143(6) 0.0099(6)
C4F 0.0308(10) 0.0285(9) 0.0217(8) 0.0104(7) 0.0125(8) 0.0143(9)
C5F 0.0556(11) 0.0381(9) 0.0414(10) 0.0147(8) 0.0340(9) 0.0249(8)
C6F 0.0480(10) 0.0353(8) 0.0221(8) 0.0078(7) 0.0080(7) 0.0053(8)
C7F 0.0459(12) 0.0507(12) 0.0431(11) 0.0226(9) 0.0199(9) 0.0331(9)
C8F 0.0472(12) 0.0245(10) 0.0333(11) 0.0095(8) 0.0234(10) 0.0115(9)
B1F 0.0306(8) 0.0292(8) 0.0248(8) 0.0115(7) 0.0147(7) 0.0163(7)
O1F' 0.019(3) 0.034(4) 0.028(3) 0.011(3) 0.005(3) 0.007(3)
O2F' 0.020(3) 0.042(4) 0.037(4) 0.015(3) 0.006(3) 0.008(3)
C1F' 0.032(9) 0.027(7) 0.034(9) 0.010(7) 0.017(8) 0.017(6)
C2F' 0.035(5) 0.032(5) 0.029(4) 0.011(4) 0.012(4) 0.011(5)
C3F' 0.030(5) 0.035(6) 0.027(4) 0.013(4) 0.011(4) 0.017(5)
C4F' 0.026(4) 0.041(5) 0.031(4) 0.011(4) 0.003(3) 0.015(4)
C5F' 0.042(7) 0.042(8) 0.045(8) 0.025(7) 0.030(7) 0.027(7)
C6F' 0.067(9) 0.056(8) 0.046(7) 0.025(6) 0.034(7) 0.045(8)
C7F' 0.051(9) 0.067(9) 0.075(12) 0.030(7) 0.026(9) 0.042(8)
C8F' 0.056(8) 0.042(6) 0.039(5) 0.009(5) -0.004(6) 0.010(6)
B1F' 0.022(4) 0.027(6) 0.029(4) 0.009(4) 0.007(3) 0.008(4)

_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
Si1A C31A 1.8752(13) . ?
Si1A C1A 1.8785(13) . ?
Si1A C11A 1.8788(13) . ?
Si1A C21A 1.8800(14) . ?
O1A B1A 1.3678(17) . ?
O1A C3A 1.4591(15) . ?
O2A B1A 1.3661(17) . ?
O2A C4A 1.4654(15) . ?
C1A C2A 1.3329(19) . ?
C1A H1A 0.9500 . ?
C2A B1A 1.5576(19) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.5174(19) . ?
C3A C6A 1.518(2) . ?
C3A C4A 1.5569(18) . ?
C4A C8A 1.5211(18) . ?
C4A C7A 1.522(2) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C11A C16A 1.3980(18) . ?
C11A C12A 1.3984(17) . ?
C12A C13A 1.3959(19) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.384(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3865(19) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.3930(19) . ?
C21A C22A 1.4007(18) . ?
C22A C23A 1.387(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.382(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.378(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(2) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.4001(19) . ?
C31A C32A 1.4008(18) . ?
C32A C33A 1.392(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.384(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.379(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.393(2) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Si1B C1B 1.859(3) . ?
Si1B C21B 1.8717(14) . ?
Si1B C11B 1.8789(14) . ?
Si1B C31B 1.8795(13) . ?
Si1B C1B' 2.04(2) . ?
C11B C12B 1.3997(19) . ?
C11B C16B 1.4029(19) . ?
C12B C13B 1.394(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.382(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.395(2) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.3980(19) . ?
C21B C26B 1.398(2) . ?
C22B C23B 1.392(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.375(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.384(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.395(2) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.3950(17) . ?
C31B C32B 1.4022(18) . ?
C32B C33B 1.3835(19) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.388(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.385(2) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3935(18) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
O1B B1B 1.372(2) . ?
O1B C3B 1.465(2) . ?
O2B B1B 1.363(2) . ?
O2B C4B 1.4578(18) . ?
C1B C2B 1.345(2) . ?
C1B H1B 0.9500 . ?
C2B B1B 1.548(2) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.516(3) . ?
C3B C6B 1.520(2) . ?
C3B C4B 1.552(2) . ?
C4B C7B 1.505(2) . ?
C4B C8B 1.533(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
O1B' B1B' 1.335(18) . ?
O1B' C3B' 1.430(17) . ?
O2B' B1B' 1.357(18) . ?
O2B' C4B' 1.49(3) . ?
C1B' C2B' 1.29(2) . ?
C1B' H1B' 0.9500 . ?
C2B' B1B' 1.608(19) . ?
C2B' H2B' 0.9500 . ?
C3B' C5B' 1.49(2) . ?
C3B' C6B' 1.523(19) . ?
C3B' C4B' 1.59(3) . ?
C4B' C8B' 1.54(3) . ?
C4B' C7B' 1.56(3) . ?
C5B' H5BD 0.9800 . ?
C5B' H5BE 0.9800 . ?
C5B' H5BF 0.9800 . ?
C6B' H6BD 0.9800 . ?
C6B' H6BE 0.9800 . ?
C6B' H6BF 0.9800 . ?
C7B' H7BD 0.9800 . ?
C7B' H7BE 0.9800 . ?
C7B' H7BF 0.9800 . ?
C8B' H8BD 0.9800 . ?
C8B' H8BE 0.9800 . ?
C8B' H8BF 0.9800 . ?
Si1C C1C 1.860(2) . ?
Si1C C21C 1.8746(14) . ?
Si1C C11C 1.8753(14) . ?
Si1C C31C 1.8812(13) . ?
Si1C C1C' 2.029(17) . ?
C11C C12C 1.3977(19) . ?
C11C C16C 1.4040(18) . ?
C12C C13C 1.391(2) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.386(2) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.383(2) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.390(2) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C26C 1.3940(19) . ?
C21C C22C 1.3996(19) . ?
C22C C23C 1.392(2) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.377(3) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.379(2) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.396(2) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C31C C36C 1.3988(18) . ?
C31C C32C 1.4016(18) . ?
C32C C33C 1.3887(19) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.386(2) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.387(2) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3976(19) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
O1C B1C 1.374(2) . ?
O1C C3C 1.466(2) . ?
O2C B1C 1.363(2) . ?
O2C C4C 1.4594(18) . ?
C1C C2C 1.347(2) . ?
C1C H1C 0.9500 . ?
C2C B1C 1.557(2) . ?
C2C H2C 0.9500 . ?
C3C C5C 1.517(2) . ?
C3C C6C 1.523(2) . ?
C3C C4C 1.554(2) . ?
C4C C8C 1.513(2) . ?
C4C C7C 1.527(3) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
O1C' B1C' 1.339(17) . ?
O1C' C3C' 1.439(15) . ?
O2C' B1C' 1.41(2) . ?
O2C' C4C' 1.51(2) . ?
C1C' C2C' 1.33(2) . ?
C1C' H1C' 0.9500 . ?
C2C' B1C' 1.572(19) . ?
C2C' H2C' 0.9500 . ?
C3C' C6C' 1.47(2) . ?
C3C' C5C' 1.527(18) . ?
C3C' C4C' 1.56(2) . ?
C4C' C8C' 1.47(3) . ?
C4C' C7C' 1.51(2) . ?
C5C' H5CD 0.9800 . ?
C5C' H5CE 0.9800 . ?
C5C' H5CF 0.9800 . ?
C6C' H6CD 0.9800 . ?
C6C' H6CE 0.9800 . ?
C6C' H6CF 0.9800 . ?
C7C' H7CD 0.9800 . ?
C7C' H7CE 0.9800 . ?
C7C' H7CF 0.9800 . ?
C8C' H8CD 0.9800 . ?
C8C' H8CE 0.9800 . ?
C8C' H8CF 0.9800 . ?
Si1D C1D 1.8714(13) . ?
Si1D C31D 1.8748(14) . ?
Si1D C11D 1.8754(14) . ?
Si1D C21D 1.8793(13) . ?
O1D B1D 1.3614(17) . ?
O1D C3D 1.4644(16) . ?
O2D B1D 1.3660(17) . ?
O2D C4D 1.4593(16) . ?
C1D C2D 1.3364(19) . ?
C1D H1D 0.9500 . ?
C2D B1D 1.5558(19) . ?
C2D H2D 0.9500 . ?
C3D C5D 1.5183(19) . ?
C3D C6D 1.520(2) . ?
C3D C4D 1.550(2) . ?
C4D C8D 1.508(2) . ?
C4D C7D 1.526(2) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C11D C16D 1.398(2) . ?
C11D C12D 1.407(2) . ?
C12D C13D 1.392(2) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.384(2) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.395(3) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.387(2) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C21D C22D 1.4007(18) . ?
C21D C26D 1.4053(19) . ?
C22D C23D 1.3948(19) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.387(2) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.392(2) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.385(2) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C31D C36D 1.3979(18) . ?
C31D C32D 1.3993(19) . ?
C32D C33D 1.393(2) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.383(2) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.386(2) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.388(2) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
Si1E C1E' 1.70(3) . ?
Si1E C21E 1.8729(13) . ?
Si1E C11E 1.8784(12) . ?
Si1E C31E 1.8805(13) . ?
Si1E C1E 1.891(3) . ?
C11E C16E 1.3991(17) . ?
C11E C12E 1.4044(18) . ?
C12E C13E 1.3862(19) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.386(2) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.386(2) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3921(19) . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
C21E C22E 1.3964(19) . ?
C21E C26E 1.4004(18) . ?
C22E C23E 1.395(2) . ?
C22E H22E 0.9500 . ?
C23E C24E 1.377(2) . ?
C23E H23E 0.9500 . ?
C24E C25E 1.386(2) . ?
C24E H24E 0.9500 . ?
C25E C26E 1.392(2) . ?
C25E H25E 0.9500 . ?
C26E H26E 0.9500 . ?
C31E C32E 1.3979(18) . ?
C31E C36E 1.4040(18) . ?
C32E C33E 1.397(2) . ?
C32E H32E 0.9500 . ?
C33E C34E 1.383(2) . ?
C33E H33E 0.9500 . ?
C34E C35E 1.384(2) . ?
C34E H34E 0.9500 . ?
C35E C36E 1.392(2) . ?
C35E H35E 0.9500 . ?
C36E H36E 0.9500 . ?
O1E B1E 1.368(2) . ?
O1E C3E 1.4606(16) . ?
O2E B1E 1.365(2) . ?
O2E C4E 1.467(2) . ?
C1E C2E 1.318(5) . ?
C1E H1E 0.9500 . ?
C2E B1E 1.557(2) . ?
C2E H2E 0.9500 . ?
C3E C5E 1.515(2) . ?
C3E C6E 1.517(2) . ?
C3E C4E 1.557(3) . ?
C4E C8E 1.521(3) . ?
C4E C7E 1.529(2) . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
C6E H6EA 0.9800 . ?
C6E H6EB 0.9800 . ?
C6E H6EC 0.9800 . ?
C7E H7EA 0.9800 . ?
C7E H7EB 0.9800 . ?
C7E H7EC 0.9800 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
O1E' B1E' 1.35(2) . ?
O1E' C3E' 1.51(2) . ?
O2E' B1E' 1.357(16) . ?
O2E' C4E' 1.454(16) . ?
C1E' C2E' 1.29(3) . ?
C1E' H1E' 0.9500 . ?
C2E' B1E' 1.58(2) . ?
C2E' H2E' 0.9500 . ?
C3E' C4E' 1.50(2) . ?
C3E' C5E' 1.51(3) . ?
C3E' C6E' 1.56(3) . ?
C4E' C8E' 1.445(17) . ?
C4E' C7E' 1.60(2) . ?
C5E' H5ED 0.9800 . ?
C5E' H5EE 0.9800 . ?
C5E' H5EF 0.9800 . ?
C6E' H6ED 0.9800 . ?
C6E' H6EE 0.9800 . ?
C6E' H6EF 0.9800 . ?
C7E' H7ED 0.9800 . ?
C7E' H7EE 0.9800 . ?
C7E' H7EF 0.9800 . ?
C8E' H8ED 0.9800 . ?
C8E' H8EE 0.9800 . ?
C8E' H8EF 0.9800 . ?
Si1F C1F' 1.86(2) . ?
Si1F C21F 1.8690(14) . ?
Si1F C31F 1.8721(15) . ?
Si1F C11F 1.8809(13) . ?
Si1F C1F 1.892(3) . ?
C11F C16F 1.4013(18) . ?
C11F C12F 1.4041(19) . ?
C12F C13F 1.389(2) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.389(2) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.387(2) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3947(19) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C21F C22F 1.399(2) . ?
C21F C26F 1.4044(19) . ?
C22F C23F 1.392(2) . ?
C22F H22F 0.9500 . ?
C23F C24F 1.391(2) . ?
C23F H23F 0.9500 . ?
C24F C25F 1.383(2) . ?
C24F H24F 0.9500 . ?
C25F C26F 1.388(2) . ?
C25F H25F 0.9500 . ?
C26F H26F 0.9500 . ?
C31F C32F 1.3949(19) . ?
C31F C36F 1.400(2) . ?
C32F C33F 1.388(2) . ?
C32F H32F 0.9500 . ?
C33F C34F 1.380(2) . ?
C33F H33F 0.9500 . ?
C34F C35F 1.383(2) . ?
C34F H34F 0.9500 . ?
C35F C36F 1.387(2) . ?
C35F H35F 0.9500 . ?
C36F H36F 0.9500 . ?
O1F B1F 1.370(2) . ?
O1F C3F 1.4568(16) . ?
O2F B1F 1.368(2) . ?
O2F C4F 1.465(2) . ?
C1F C2F 1.332(3) . ?
C1F H1F 0.9500 . ?
C2F B1F 1.560(2) . ?
C2F H2F 0.9500 . ?
C3F C5F 1.517(2) . ?
C3F C6F 1.521(2) . ?
C3F C4F 1.556(2) . ?
C4F C7F 1.524(3) . ?
C4F C8F 1.526(3) . ?
C5F H5FA 0.9800 . ?
C5F H5FB 0.9800 . ?
C5F H5FC 0.9800 . ?
C6F H6FA 0.9800 . ?
C6F H6FB 0.9800 . ?
C6F H6FC 0.9800 . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 0.9800 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
O1F' B1F' 1.354(17) . ?
O1F' C3F' 1.494(19) . ?
O2F' B1F' 1.386(15) . ?
O2F' C4F' 1.449(15) . ?
C1F' C2F' 1.30(2) . ?
C1F' H1F' 0.9500 . ?
C2F' B1F' 1.55(2) . ?
C2F' H2F' 0.9500 . ?
C3F' C5F' 1.51(2) . ?
C3F' C6F' 1.53(2) . ?
C3F' C4F' 1.536(19) . ?
C4F' C8F' 1.492(18) . ?
C4F' C7F' 1.57(2) . ?
C5F' H5FD 0.9800 . ?
C5F' H5FE 0.9800 . ?
C5F' H5FF 0.9800 . ?
C6F' H6FD 0.9800 . ?
C6F' H6FE 0.9800 . ?
C6F' H6FF 0.9800 . ?
C7F' H7FD 0.9800 . ?
C7F' H7FE 0.9800 . ?
C7F' H7FF 0.9800 . ?
C8F' H8FD 0.9800 . ?
C8F' H8FE 0.9800 . ?
C8F' H8FF 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
C31A Si1A C1A 109.21(6) . . ?
C31A Si1A C11A 110.19(6) . . ?
C1A Si1A C11A 107.76(6) . . ?
C31A Si1A C21A 110.06(6) . . ?
C1A Si1A C21A 108.55(6) . . ?
C11A Si1A C21A 111.01(6) . . ?
B1A O1A C3A 106.63(10) . . ?
B1A O2A C4A 106.56(10) . . ?
C2A C1A Si1A 124.51(10) . . ?
C2A C1A H1A 117.7 . . ?
Si1A C1A H1A 117.7 . . ?
C1A C2A B1A 125.85(12) . . ?
C1A C2A H2A 117.1 . . ?
B1A C2A H2A 117.1 . . ?
O1A C3A C5A 109.16(11) . . ?
O1A C3A C6A 106.48(11) . . ?
C5A C3A C6A 110.68(13) . . ?
O1A C3A C4A 102.02(10) . . ?
C5A C3A C4A 114.49(12) . . ?
C6A C3A C4A 113.29(11) . . ?
O2A C4A C8A 108.96(11) . . ?
O2A C4A C7A 106.53(11) . . ?
C8A C4A C7A 110.68(12) . . ?
O2A C4A C3A 102.09(10) . . ?
C8A C4A C3A 114.30(11) . . ?
C7A C4A C3A 113.55(12) . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C16A C11A C12A 117.41(12) . . ?
C16A C11A Si1A 119.48(9) . . ?
C12A C11A Si1A 123.03(10) . . ?
C13A C12A C11A 121.33(13) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C14A C13A C12A 120.00(12) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 119.60(12) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A H14A 120.2 . . ?
C16A C15A C14A 120.13(13) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C15A C16A C11A 121.53(12) . . ?
C15A C16A H16A 119.2 . . ?
C11A C16A H16A 119.2 . . ?
C26A C21A C22A 117.44(13) . . ?
C26A C21A Si1A 122.18(11) . . ?
C22A C21A Si1A 120.33(10) . . ?
C23A C22A C21A 121.22(13) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C22A 120.10(13) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25A C24A C23A 119.90(14) . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 . . ?
C24A C25A C26A 119.94(14) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C21A C26A C25A 121.40(14) . . ?
C21A C26A H26A 119.3 . . ?
C25A C26A H26A 119.3 . . ?
C36A C31A C32A 117.79(12) . . ?
C36A C31A Si1A 121.38(10) . . ?
C32A C31A Si1A 120.83(10) . . ?
C33A C32A C31A 121.05(13) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C34A C33A C32A 120.05(13) . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 119.92(13) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.30(13) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A C31A 120.88(13) . . ?
C35A C36A H36A 119.6 . . ?
C31A C36A H36A 119.6 . . ?
O2A B1A O1A 113.57(12) . . ?
O2A B1A C2A 124.69(12) . . ?
O1A B1A C2A 121.71(12) . . ?
C1B Si1B C21B 107.54(10) . . ?
C1B Si1B C11B 112.38(9) . . ?
C21B Si1B C11B 111.83(6) . . ?
C1B Si1B C31B 105.11(9) . . ?
C21B Si1B C31B 108.54(6) . . ?
C11B Si1B C31B 111.12(6) . . ?
C21B Si1B C1B' 113.8(7) . . ?
C11B Si1B C1B' 99.4(5) . . ?
C31B Si1B C1B' 112.0(6) . . ?
C12B C11B C16B 117.39(13) . . ?
C12B C11B Si1B 122.07(11) . . ?
C16B C11B Si1B 120.54(10) . . ?
C13B C12B C11B 121.32(14) . . ?
C13B C12B H12B 119.3 . . ?
C11B C12B H12B 119.3 . . ?
C14B C13B C12B 120.10(15) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 119.99(15) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C16B 119.83(14) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B C11B 121.37(14) . . ?
C15B C16B H16B 119.3 . . ?
C11B C16B H16B 119.3 . . ?
C22B C21B C26B 117.33(13) . . ?
C22B C21B Si1B 120.96(11) . . ?
C26B C21B Si1B 121.64(10) . . ?
C23B C22B C21B 121.01(14) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C24B C23B C22B 120.63(14) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 119.76(14) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C24B C25B C26B 119.70(15) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
C25B C26B C21B 121.58(14) . . ?
C25B C26B H26B 119.2 . . ?
C21B C26B H26B 119.2 . . ?
C36B C31B C32B 117.77(12) . . ?
C36B C31B Si1B 123.90(10) . . ?
C32B C31B Si1B 118.29(10) . . ?
C33B C32B C31B 121.32(13) . . ?
C33B C32B H32B 119.3 . . ?
C31B C32B H32B 119.3 . . ?
C32B C33B C34B 120.03(13) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 119.75(12) . . ?
C35B C34B H34B 120.1 . . ?
C33B C34B H34B 120.1 . . ?
C34B C35B C36B 120.04(12) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B C31B 121.09(12) . . ?
C35B C36B H36B 119.5 . . ?
C31B C36B H36B 119.5 . . ?
B1B O1B C3B 106.71(13) . . ?
B1B O2B C4B 107.46(12) . . ?
C2B C1B Si1B 127.40(18) . . ?
C2B C1B H1B 116.3 . . ?
Si1B C1B H1B 116.3 . . ?
C1B C2B B1B 121.82(18) . . ?
C1B C2B H2B 119.1 . . ?
B1B C2B H2B 119.1 . . ?
O1B C3B C5B 106.71(17) . . ?
O1B C3B C6B 108.63(17) . . ?
C5B C3B C6B 110.29(19) . . ?
O1B C3B C4B 102.10(14) . . ?
C5B C3B C4B 112.82(18) . . ?
C6B C3B C4B 115.54(19) . . ?
O2B C4B C7B 107.99(13) . . ?
O2B C4B C8B 107.21(14) . . ?
C7B C4B C8B 110.66(17) . . ?
O2B C4B C3B 102.34(13) . . ?
C7B C4B C3B 115.19(17) . . ?
C8B C4B C3B 112.72(16) . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O2B B1B O1B 113.01(16) . . ?
O2B B1B C2B 123.26(16) . . ?
O1B B1B C2B 123.65(15) . . ?
B1B' O1B' C3B' 106.4(11) . . ?
B1B' O2B' C4B' 100.9(14) . . ?
C2B' C1B' Si1B 116.6(14) . . ?
C2B' C1B' H1B' 121.7 . . ?
Si1B C1B' H1B' 121.7 . . ?
C1B' C2B' B1B' 121.6(14) . . ?
C1B' C2B' H2B' 119.2 . . ?
B1B' C2B' H2B' 119.2 . . ?
O1B' C3B' C5B' 110.7(12) . . ?
O1B' C3B' C6B' 106.4(12) . . ?
C5B' C3B' C6B' 109.6(14) . . ?
O1B' C3B' C4B' 100.5(13) . . ?
C5B' C3B' C4B' 113.5(15) . . ?
C6B' C3B' C4B' 115.5(15) . . ?
O2B' C4B' C8B' 109(2) . . ?
O2B' C4B' C7B' 108.3(18) . . ?
C8B' C4B' C7B' 111.6(18) . . ?
O2B' C4B' C3B' 102.8(15) . . ?
C8B' C4B' C3B' 111.8(18) . . ?
C7B' C4B' C3B' 113(2) . . ?
C3B' C5B' H5BD 109.5 . . ?
C3B' C5B' H5BE 109.5 . . ?
H5BD C5B' H5BE 109.5 . . ?
C3B' C5B' H5BF 109.5 . . ?
H5BD C5B' H5BF 109.5 . . ?
H5BE C5B' H5BF 109.5 . . ?
C3B' C6B' H6BD 109.5 . . ?
C3B' C6B' H6BE 109.5 . . ?
H6BD C6B' H6BE 109.5 . . ?
C3B' C6B' H6BF 109.5 . . ?
H6BD C6B' H6BF 109.5 . . ?
H6BE C6B' H6BF 109.5 . . ?
C4B' C7B' H7BD 109.5 . . ?
C4B' C7B' H7BE 109.5 . . ?
H7BD C7B' H7BE 109.5 . . ?
C4B' C7B' H7BF 109.5 . . ?
H7BD C7B' H7BF 109.5 . . ?
H7BE C7B' H7BF 109.5 . . ?
C4B' C8B' H8BD 109.5 . . ?
C4B' C8B' H8BE 109.5 . . ?
H8BD C8B' H8BE 109.5 . . ?
C4B' C8B' H8BF 109.5 . . ?
H8BD C8B' H8BF 109.5 . . ?
H8BE C8B' H8BF 109.5 . . ?
O1B' B1B' O2B' 118.9(13) . . ?
O1B' B1B' C2B' 121.4(12) . . ?
O2B' B1B' C2B' 119.1(13) . . ?
C1C Si1C C21C 108.21(8) . . ?
C1C Si1C C11C 112.09(8) . . ?
C21C Si1C C11C 111.16(6) . . ?
C1C Si1C C31C 104.69(7) . . ?
C21C Si1C C31C 110.31(6) . . ?
C11C Si1C C31C 110.18(6) . . ?
C21C Si1C C1C' 114.4(5) . . ?
C11C Si1C C1C' 98.6(4) . . ?
C31C Si1C C1C' 111.6(5) . . ?
C12C C11C C16C 117.74(12) . . ?
C12C C11C Si1C 122.15(10) . . ?
C16C C11C Si1C 120.10(10) . . ?
C13C C12C C11C 121.18(14) . . ?
C13C C12C H12C 119.4 . . ?
C11C C12C H12C 119.4 . . ?
C14C C13C C12C 119.84(15) . . ?
C14C C13C H13C 120.1 . . ?
C12C C13C H13C 120.1 . . ?
C15C C14C C13C 120.27(14) . . ?
C15C C14C H14C 119.9 . . ?
C13C C14C H14C 119.9 . . ?
C14C C15C C16C 119.77(14) . . ?
C14C C15C H15C 120.1 . . ?
C16C C15C H15C 120.1 . . ?
C15C C16C C11C 121.19(13) . . ?
C15C C16C H16C 119.4 . . ?
C11C C16C H16C 119.4 . . ?
C26C C21C C22C 117.79(13) . . ?
C26C C21C Si1C 121.97(10) . . ?
C22C C21C Si1C 120.23(11) . . ?
C23C C22C C21C 120.99(15) . . ?
C23C C22C H22C 119.5 . . ?
C21C C22C H22C 119.5 . . ?
C24C C23C C22C 120.13(14) . . ?
C24C C23C H23C 119.9 . . ?
C22C C23C H23C 119.9 . . ?
C23C C24C C25C 120.08(14) . . ?
C23C C24C H24C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C24C C25C C26C 119.97(15) . . ?
C24C C25C H25C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C21C C26C C25C 121.05(13) . . ?
C21C C26C H26C 119.5 . . ?
C25C C26C H26C 119.5 . . ?
C36C C31C C32C 117.75(12) . . ?
C36C C31C Si1C 122.48(10) . . ?
C32C C31C Si1C 119.64(10) . . ?
C33C C32C C31C 121.24(12) . . ?
C33C C32C H32C 119.4 . . ?
C31C C32C H32C 119.4 . . ?
C34C C33C C32C 120.07(13) . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.02(12) . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C34C C35C C36C 119.72(13) . . ?
C34C C35C H35C 120.1 . . ?
C36C C35C H35C 120.1 . . ?
C35C C36C C31C 121.20(12) . . ?
C35C C36C H36C 119.4 . . ?
C31C C36C H36C 119.4 . . ?
B1C O1C C3C 106.56(14) . . ?
B1C O2C C4C 107.14(13) . . ?
C2C C1C Si1C 127.84(15) . . ?
C2C C1C H1C 116.1 . . ?
Si1C C1C H1C 116.1 . . ?
C1C C2C B1C 121.96(15) . . ?
C1C C2C H2C 119.0 . . ?
B1C C2C H2C 119.0 . . ?
O1C C3C C5C 106.50(15) . . ?
O1C C3C C6C 108.44(16) . . ?
C5C C3C C6C 109.87(17) . . ?
O1C C3C C4C 102.19(14) . . ?
C5C C3C C4C 113.29(16) . . ?
C6C C3C C4C 115.76(18) . . ?
O2C C4C C8C 108.04(13) . . ?
O2C C4C C7C 107.33(15) . . ?
C8C C4C C7C 110.59(17) . . ?
O2C C4C C3C 102.61(13) . . ?
C8C C4C C3C 114.51(16) . . ?
C7C C4C C3C 113.09(15) . . ?
C3C C5C H5CA 109.5 . . ?
C3C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
C3C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C3C C6C H6CA 109.5 . . ?
C3C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C3C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C4C C7C H7CA 109.5 . . ?
C4C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C4C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
O2C B1C O1C 113.46(16) . . ?
O2C B1C C2C 123.03(15) . . ?
O1C B1C C2C 123.39(14) . . ?
B1C' O1C' C3C' 106.6(10) . . ?
B1C' O2C' C4C' 100.4(11) . . ?
C2C' C1C' Si1C 119.9(12) . . ?
C2C' C1C' H1C' 120.1 . . ?
Si1C C1C' H1C' 120.1 . . ?
C1C' C2C' B1C' 125.1(13) . . ?
C1C' C2C' H2C' 117.4 . . ?
B1C' C2C' H2C' 117.4 . . ?
O1C' C3C' C6C' 108.7(12) . . ?
O1C' C3C' C5C' 110.0(10) . . ?
C6C' C3C' C5C' 108.4(12) . . ?
O1C' C3C' C4C' 101.7(11) . . ?
C6C' C3C' C4C' 116.1(12) . . ?
C5C' C3C' C4C' 111.6(12) . . ?
C8C' C4C' C7C' 111.0(16) . . ?
C8C' C4C' O2C' 106.8(16) . . ?
C7C' C4C' O2C' 107.2(14) . . ?
C8C' C4C' C3C' 112.3(15) . . ?
C7C' C4C' C3C' 116.1(15) . . ?
O2C' C4C' C3C' 102.6(12) . . ?
C3C' C5C' H5CD 109.5 . . ?
C3C' C5C' H5CE 109.5 . . ?
H5CD C5C' H5CE 109.5 . . ?
C3C' C5C' H5CF 109.5 . . ?
H5CD C5C' H5CF 109.5 . . ?
H5CE C5C' H5CF 109.5 . . ?
C3C' C6C' H6CD 109.5 . . ?
C3C' C6C' H6CE 109.5 . . ?
H6CD C6C' H6CE 109.5 . . ?
C3C' C6C' H6CF 109.5 . . ?
H6CD C6C' H6CF 109.5 . . ?
H6CE C6C' H6CF 109.5 . . ?
C4C' C7C' H7CD 109.5 . . ?
C4C' C7C' H7CE 109.5 . . ?
H7CD C7C' H7CE 109.5 . . ?
C4C' C7C' H7CF 109.5 . . ?
H7CD C7C' H7CF 109.5 . . ?
H7CE C7C' H7CF 109.5 . . ?
C4C' C8C' H8CD 109.5 . . ?
C4C' C8C' H8CE 109.5 . . ?
H8CD C8C' H8CE 109.5 . . ?
C4C' C8C' H8CF 109.5 . . ?
H8CD C8C' H8CF 109.5 . . ?
H8CE C8C' H8CF 109.5 . . ?
O1C' B1C' O2C' 116.7(12) . . ?
O1C' B1C' C2C' 121.8(12) . . ?
O2C' B1C' C2C' 121.2(12) . . ?
C1D Si1D C31D 109.17(6) . . ?
C1D Si1D C11D 110.13(6) . . ?
C31D Si1D C11D 111.65(6) . . ?
C1D Si1D C21D 105.45(6) . . ?
C31D Si1D C21D 109.40(6) . . ?
C11D Si1D C21D 110.83(6) . . ?
B1D O1D C3D 106.68(10) . . ?
B1D O2D C4D 106.87(10) . . ?
C2D C1D Si1D 128.13(11) . . ?
C2D C1D H1D 115.9 . . ?
Si1D C1D H1D 115.9 . . ?
C1D C2D B1D 121.88(12) . . ?
C1D C2D H2D 119.1 . . ?
B1D C2D H2D 119.1 . . ?
O1D C3D C5D 109.35(12) . . ?
O1D C3D C6D 106.54(13) . . ?
C5D C3D C6D 110.20(14) . . ?
O1D C3D C4D 101.98(10) . . ?
C5D C3D C4D 115.27(12) . . ?
C6D C3D C4D 112.79(14) . . ?
O2D C4D C8D 108.03(12) . . ?
O2D C4D C7D 107.32(12) . . ?
C8D C4D C7D 110.35(14) . . ?
O2D C4D C3D 102.46(10) . . ?
C8D C4D C3D 115.02(14) . . ?
C7D C4D C3D 112.98(12) . . ?
C3D C5D H5DA 109.5 . . ?
C3D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C3D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C3D C6D H6DA 109.5 . . ?
C3D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C3D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C4D C7D H7DA 109.5 . . ?
C4D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C4D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C4D C8D H8DA 109.5 . . ?
C4D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
C4D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C16D C11D C12D 117.80(13) . . ?
C16D C11D Si1D 122.09(11) . . ?
C12D C11D Si1D 120.11(11) . . ?
C13D C12D C11D 121.23(14) . . ?
C13D C12D H12D 119.4 . . ?
C11D C12D H12D 119.4 . . ?
C14D C13D C12D 119.71(15) . . ?
C14D C13D H13D 120.1 . . ?
C12D C13D H13D 120.1 . . ?
C13D C14D C15D 120.12(15) . . ?
C13D C14D H14D 119.9 . . ?
C15D C14D H14D 119.9 . . ?
C16D C15D C14D 119.91(16) . . ?
C16D C15D H15D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C15D C16D C11D 121.23(15) . . ?
C15D C16D H16D 119.4 . . ?
C11D C16D H16D 119.4 . . ?
C22D C21D C26D 117.81(12) . . ?
C22D C21D Si1D 122.94(10) . . ?
C26D C21D Si1D 119.16(10) . . ?
C23D C22D C21D 121.12(13) . . ?
C23D C22D H22D 119.4 . . ?
C21D C22D H22D 119.4 . . ?
C24D C23D C22D 119.87(13) . . ?
C24D C23D H23D 120.1 . . ?
C22D C23D H23D 120.1 . . ?
C23D C24D C25D 120.01(13) . . ?
C23D C24D H24D 120.0 . . ?
C25D C24D H24D 120.0 . . ?
C26D C25D C24D 119.99(14) . . ?
C26D C25D H25D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C25D C26D C21D 121.20(13) . . ?
C25D C26D H26D 119.4 . . ?
C21D C26D H26D 119.4 . . ?
C36D C31D C32D 117.66(13) . . ?
C36D C31D Si1D 120.76(11) . . ?
C32D C31D Si1D 121.56(10) . . ?
C33D C32D C31D 121.08(13) . . ?
C33D C32D H32D 119.5 . . ?
C31D C32D H32D 119.5 . . ?
C34D C33D C32D 120.12(14) . . ?
C34D C33D H33D 119.9 . . ?
C32D C33D H33D 119.9 . . ?
C33D C34D C35D 119.77(14) . . ?
C33D C34D H34D 120.1 . . ?
C35D C34D H34D 120.1 . . ?
C34D C35D C36D 120.06(13) . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C35D C36D C31D 121.31(14) . . ?
C35D C36D H36D 119.3 . . ?
C31D C36D H36D 119.3 . . ?
O1D B1D O2D 113.47(12) . . ?
O1D B1D C2D 124.12(12) . . ?
O2D B1D C2D 122.30(12) . . ?
C1E' Si1E C21E 105.2(12) . . ?
C1E' Si1E C11E 106.4(12) . . ?
C21E Si1E C11E 109.02(6) . . ?
C1E' Si1E C31E 113.6(13) . . ?
C21E Si1E C31E 110.32(6) . . ?
C11E Si1E C31E 111.96(6) . . ?
C21E Si1E C1E 110.62(14) . . ?
C11E Si1E C1E 108.05(15) . . ?
C31E Si1E C1E 106.83(13) . . ?
C16E C11E C12E 117.63(11) . . ?
C16E C11E Si1E 123.22(10) . . ?
C12E C11E Si1E 119.13(9) . . ?
C13E C12E C11E 121.16(12) . . ?
C13E C12E H12E 119.4 . . ?
C11E C12E H12E 119.4 . . ?
C14E C13E C12E 120.20(13) . . ?
C14E C13E H13E 119.9 . . ?
C12E C13E H13E 119.9 . . ?
C15E C14E C13E 119.79(12) . . ?
C15E C14E H14E 120.1 . . ?
C13E C14E H14E 120.1 . . ?
C14E C15E C16E 120.01(13) . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C15E C16E C11E 121.21(12) . . ?
C15E C16E H16E 119.4 . . ?
C11E C16E H16E 119.4 . . ?
C22E C21E C26E 118.07(12) . . ?
C22E C21E Si1E 121.01(10) . . ?
C26E C21E Si1E 120.91(10) . . ?
C23E C22E C21E 120.93(13) . . ?
C23E C22E H22E 119.5 . . ?
C21E C22E H22E 119.5 . . ?
C24E C23E C22E 120.07(14) . . ?
C24E C23E H23E 120.0 . . ?
C22E C23E H23E 120.0 . . ?
C23E C24E C25E 120.08(13) . . ?
C23E C24E H24E 120.0 . . ?
C25E C24E H24E 120.0 . . ?
C24E C25E C26E 120.04(13) . . ?
C24E C25E H25E 120.0 . . ?
C26E C25E H25E 120.0 . . ?
C25E C26E C21E 120.80(14) . . ?
C25E C26E H26E 119.6 . . ?
C21E C26E H26E 119.6 . . ?
C32E C31E C36E 117.60(12) . . ?
C32E C31E Si1E 121.95(10) . . ?
C36E C31E Si1E 120.32(10) . . ?
C33E C32E C31E 121.29(13) . . ?
C33E C32E H32E 119.4 . . ?
C31E C32E H32E 119.4 . . ?
C34E C33E C32E 119.83(14) . . ?
C34E C33E H33E 120.1 . . ?
C32E C33E H33E 120.1 . . ?
C33E C34E C35E 120.16(14) . . ?
C33E C34E H34E 119.9 . . ?
C35E C34E H34E 119.9 . . ?
C34E C35E C36E 119.94(13) . . ?
C34E C35E H35E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C35E C36E C31E 121.18(13) . . ?
C35E C36E H36E 119.4 . . ?
C31E C36E H36E 119.4 . . ?
B1E O1E C3E 106.23(11) . . ?
B1E O2E C4E 106.54(14) . . ?
C2E C1E Si1E 125.0(3) . . ?
C2E C1E H1E 117.5 . . ?
Si1E C1E H1E 117.5 . . ?
C1E C2E B1E 125.31(18) . . ?
C1E C2E H2E 117.3 . . ?
B1E C2E H2E 117.3 . . ?
O1E C3E C5E 106.23(12) . . ?
O1E C3E C6E 109.35(12) . . ?
C5E C3E C6E 110.17(14) . . ?
O1E C3E C4E 102.08(12) . . ?
C5E C3E C4E 113.85(14) . . ?
C6E C3E C4E 114.46(15) . . ?
O2E C4E C8E 106.68(17) . . ?
O2E C4E C7E 108.76(17) . . ?
C8E C4E C7E 110.7(2) . . ?
O2E C4E C3E 101.94(16) . . ?
C8E C4E C3E 114.13(18) . . ?
C7E C4E C3E 113.89(18) . . ?
C3E C5E H5EA 109.5 . . ?
C3E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
C3E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C3E C6E H6EA 109.5 . . ?
C3E C6E H6EB 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
C3E C6E H6EC 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 109.5 . . ?
C4E C7E H7EA 109.5 . . ?
C4E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C4E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
C4E C8E H8EA 109.5 . . ?
C4E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C4E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
O2E B1E O1E 113.81(13) . . ?
O2E B1E C2E 124.27(14) . . ?
O1E B1E C2E 121.86(13) . . ?
B1E' O1E' C3E' 105.7(12) . . ?
B1E' O2E' C4E' 108.3(11) . . ?
C2E' C1E' Si1E 138(3) . . ?
C2E' C1E' H1E' 111.0 . . ?
Si1E C1E' H1E' 111.0 . . ?
C1E' C2E' B1E' 130(2) . . ?
C1E' C2E' H2E' 114.8 . . ?
B1E' C2E' H2E' 114.8 . . ?
C4E' C3E' C5E' 117.1(18) . . ?
C4E' C3E' O1E' 103.0(14) . . ?
C5E' C3E' O1E' 106.6(15) . . ?
C4E' C3E' C6E' 109.8(17) . . ?
C5E' C3E' C6E' 114.3(17) . . ?
O1E' C3E' C6E' 104.5(15) . . ?
C8E' C4E' O2E' 107.7(12) . . ?
C8E' C4E' C3E' 120.3(15) . . ?
O2E' C4E' C3E' 103.2(12) . . ?
C8E' C4E' C7E' 109.3(13) . . ?
O2E' C4E' C7E' 104.8(11) . . ?
C3E' C4E' C7E' 110.3(15) . . ?
C3E' C5E' H5ED 109.5 . . ?
C3E' C5E' H5EE 109.5 . . ?
H5ED C5E' H5EE 109.5 . . ?
C3E' C5E' H5EF 109.5 . . ?
H5ED C5E' H5EF 109.5 . . ?
H5EE C5E' H5EF 109.5 . . ?
C3E' C6E' H6ED 109.5 . . ?
C3E' C6E' H6EE 109.5 . . ?
H6ED C6E' H6EE 109.5 . . ?
C3E' C6E' H6EF 109.5 . . ?
H6ED C6E' H6EF 109.5 . . ?
H6EE C6E' H6EF 109.5 . . ?
C4E' C7E' H7ED 109.5 . . ?
C4E' C7E' H7EE 109.5 . . ?
H7ED C7E' H7EE 109.5 . . ?
C4E' C7E' H7EF 109.5 . . ?
H7ED C7E' H7EF 109.5 . . ?
H7EE C7E' H7EF 109.5 . . ?
C4E' C8E' H8ED 109.5 . . ?
C4E' C8E' H8EE 109.5 . . ?
H8ED C8E' H8EE 109.5 . . ?
C4E' C8E' H8EF 109.5 . . ?
H8ED C8E' H8EF 109.5 . . ?
H8EE C8E' H8EF 109.5 . . ?
O1E' B1E' O2E' 113.1(15) . . ?
O1E' B1E' C2E' 122.2(12) . . ?
O2E' B1E' C2E' 124.3(14) . . ?
C1F' Si1F C21F 103.0(6) . . ?
C1F' Si1F C31F 121.6(5) . . ?
C21F Si1F C31F 110.00(6) . . ?
C1F' Si1F C11F 100.1(6) . . ?
C21F Si1F C11F 111.21(6) . . ?
C31F Si1F C11F 110.39(6) . . ?
C21F Si1F C1F 110.68(10) . . ?
C31F Si1F C1F 105.79(9) . . ?
C11F Si1F C1F 108.63(9) . . ?
C16F C11F C12F 117.57(12) . . ?
C16F C11F Si1F 121.64(10) . . ?
C12F C11F Si1F 120.73(10) . . ?
C13F C12F C11F 121.23(13) . . ?
C13F C12F H12F 119.4 . . ?
C11F C12F H12F 119.4 . . ?
C14F C13F C12F 120.05(13) . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C15F C14F C13F 120.01(13) . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 119.72(13) . . ?
C14F C15F H15F 120.1 . . ?
C16F C15F H15F 120.1 . . ?
C15F C16F C11F 121.41(13) . . ?
C15F C16F H16F 119.3 . . ?
C11F C16F H16F 119.3 . . ?
C22F C21F C26F 118.40(13) . . ?
C22F C21F Si1F 122.21(10) . . ?
C26F C21F Si1F 119.39(11) . . ?
C23F C22F C21F 120.69(14) . . ?
C23F C22F H22F 119.7 . . ?
C21F C22F H22F 119.7 . . ?
C24F C23F C22F 119.92(15) . . ?
C24F C23F H23F 120.0 . . ?
C22F C23F H23F 120.0 . . ?
C25F C24F C23F 120.18(14) . . ?
C25F C24F H24F 119.9 . . ?
C23F C24F H24F 119.9 . . ?
C24F C25F C26F 120.02(14) . . ?
C24F C25F H25F 120.0 . . ?
C26F C25F H25F 120.0 . . ?
C25F C26F C21F 120.78(15) . . ?
C25F C26F H26F 119.6 . . ?
C21F C26F H26F 119.6 . . ?
C32F C31F C36F 117.49(14) . . ?
C32F C31F Si1F 122.85(11) . . ?
C36F C31F Si1F 119.64(11) . . ?
C33F C32F C31F 121.24(14) . . ?
C33F C32F H32F 119.4 . . ?
C31F C32F H32F 119.4 . . ?
C34F C33F C32F 120.18(15) . . ?
C34F C33F H33F 119.9 . . ?
C32F C33F H33F 119.9 . . ?
C33F C34F C35F 119.82(15) . . ?
C33F C34F H34F 120.1 . . ?
C35F C34F H34F 120.1 . . ?
C34F C35F C36F 119.93(14) . . ?
C34F C35F H35F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C35F C36F C31F 121.33(14) . . ?
C35F C36F H36F 119.3 . . ?
C31F C36F H36F 119.3 . . ?
B1F O1F C3F 106.40(11) . . ?
B1F O2F C4F 106.35(13) . . ?
C2F C1F Si1F 123.66(18) . . ?
C2F C1F H1F 118.2 . . ?
Si1F C1F H1F 118.2 . . ?
C1F C2F B1F 125.64(17) . . ?
C1F C2F H2F 117.2 . . ?
B1F C2F H2F 117.2 . . ?
O1F C3F C5F 106.64(13) . . ?
O1F C3F C6F 108.95(12) . . ?
C5F C3F C6F 110.70(15) . . ?
O1F C3F C4F 102.11(12) . . ?
C5F C3F C4F 113.41(14) . . ?
C6F C3F C4F 114.32(15) . . ?
O2F C4F C7F 106.86(15) . . ?
O2F C4F C8F 109.25(17) . . ?
C7F C4F C8F 110.70(19) . . ?
O2F C4F C3F 102.01(14) . . ?
C7F C4F C3F 113.65(17) . . ?
C8F C4F C3F 113.73(17) . . ?
C3F C5F H5FA 109.5 . . ?
C3F C5F H5FB 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
C3F C5F H5FC 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C3F C6F H6FA 109.5 . . ?
C3F C6F H6FB 109.5 . . ?
H6FA C6F H6FB 109.5 . . ?
C3F C6F H6FC 109.5 . . ?
H6FA C6F H6FC 109.5 . . ?
H6FB C6F H6FC 109.5 . . ?
C4F C7F H7FA 109.5 . . ?
C4F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C4F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C4F C8F H8FA 109.5 . . ?
C4F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C4F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
O2F B1F O1F 113.60(13) . . ?
O2F B1F C2F 125.09(14) . . ?
O1F B1F C2F 121.28(13) . . ?
B1F' O1F' C3F' 105.9(11) . . ?
B1F' O2F' C4F' 106.5(10) . . ?
C2F' C1F' Si1F 122.7(13) . . ?
C2F' C1F' H1F' 118.6 . . ?
Si1F C1F' H1F' 118.6 . . ?
C1F' C2F' B1F' 122.5(13) . . ?
C1F' C2F' H2F' 118.7 . . ?
B1F' C2F' H2F' 118.7 . . ?
O1F' C3F' C5F' 107.6(15) . . ?
O1F' C3F' C6F' 103.7(12) . . ?
C5F' C3F' C6F' 112.3(14) . . ?
O1F' C3F' C4F' 102.7(12) . . ?
C5F' C3F' C4F' 116.7(16) . . ?
C6F' C3F' C4F' 112.3(14) . . ?
O2F' C4F' C8F' 108.4(11) . . ?
O2F' C4F' C3F' 104.0(10) . . ?
C8F' C4F' C3F' 117.2(14) . . ?
O2F' C4F' C7F' 105.6(13) . . ?
C8F' C4F' C7F' 109.8(13) . . ?
C3F' C4F' C7F' 111.0(13) . . ?
C3F' C5F' H5FD 109.5 . . ?
C3F' C5F' H5FE 109.5 . . ?
H5FD C5F' H5FE 109.5 . . ?
C3F' C5F' H5FF 109.5 . . ?
H5FD C5F' H5FF 109.5 . . ?
H5FE C5F' H5FF 109.5 . . ?
C3F' C6F' H6FD 109.5 . . ?
C3F' C6F' H6FE 109.5 . . ?
H6FD C6F' H6FE 109.5 . . ?
C3F' C6F' H6FF 109.5 . . ?
H6FD C6F' H6FF 109.5 . . ?
H6FE C6F' H6FF 109.5 . . ?
C4F' C7F' H7FD 109.5 . . ?
C4F' C7F' H7FE 109.5 . . ?
H7FD C7F' H7FE 109.5 . . ?
C4F' C7F' H7FF 109.5 . . ?
H7FD C7F' H7FF 109.5 . . ?
H7FE C7F' H7FF 109.5 . . ?
C4F' C8F' H8FD 109.5 . . ?
C4F' C8F' H8FE 109.5 . . ?
H8FD C8F' H8FE 109.5 . . ?
C4F' C8F' H8FF 109.5 . . ?
H8FD C8F' H8FF 109.5 . . ?
H8FE C8F' H8FF 109.5 . . ?
O1F' B1F' O2F' 114.4(13) . . ?
O1F' B1F' C2F' 122.0(11) . . ?
O2F' B1F' C2F' 123.4(12) . . ?

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
C31A Si1A C1A C2A -110.58(12) . . . . ?
C11A Si1A C1A C2A 9.12(14) . . . . ?
C21A Si1A C1A C2A 129.42(12) . . . . ?
Si1A C1A C2A B1A -178.30(10) . . . . ?
B1A O1A C3A C5A -146.72(13) . . . . ?
B1A O1A C3A C6A 93.77(13) . . . . ?
B1A O1A C3A C4A -25.22(13) . . . . ?
B1A O2A C4A C8A -145.11(12) . . . . ?
B1A O2A C4A C7A 95.44(13) . . . . ?
B1A O2A C4A C3A -23.88(13) . . . . ?
O1A C3A C4A O2A 29.59(12) . . . . ?
C5A C3A C4A O2A 147.34(12) . . . . ?
C6A C3A C4A O2A -84.45(13) . . . . ?
O1A C3A C4A C8A 147.06(12) . . . . ?
C5A C3A C4A C8A -95.19(15) . . . . ?
C6A C3A C4A C8A 33.02(16) . . . . ?
O1A C3A C4A C7A -84.66(13) . . . . ?
C5A C3A C4A C7A 33.09(17) . . . . ?
C6A C3A C4A C7A 161.30(12) . . . . ?
C31A Si1A C11A C16A 54.31(12) . . . . ?
C1A Si1A C11A C16A -64.76(11) . . . . ?
C21A Si1A C11A C16A 176.50(10) . . . . ?
C31A Si1A C11A C12A -128.88(11) . . . . ?
C1A Si1A C11A C12A 112.05(11) . . . . ?
C21A Si1A C11A C12A -6.69(13) . . . . ?
C16A C11A C12A C13A 0.40(19) . . . . ?
Si1A C11A C12A C13A -176.47(10) . . . . ?
C11A C12A C13A C14A -0.5(2) . . . . ?
C12A C13A C14A C15A 0.3(2) . . . . ?
C13A C14A C15A C16A 0.1(2) . . . . ?
C14A C15A C16A C11A -0.2(2) . . . . ?
C12A C11A C16A C15A -0.1(2) . . . . ?
Si1A C11A C16A C15A 176.91(11) . . . . ?
C31A Si1A C21A C26A 4.20(14) . . . . ?
C1A Si1A C21A C26A 123.67(12) . . . . ?
C11A Si1A C21A C26A -118.06(12) . . . . ?
C31A Si1A C21A C22A -173.11(10) . . . . ?
C1A Si1A C21A C22A -53.64(12) . . . . ?
C11A Si1A C21A C22A 64.62(12) . . . . ?
C26A C21A C22A C23A 0.0(2) . . . . ?
Si1A C21A C22A C23A 177.45(10) . . . . ?
C21A C22A C23A C24A 0.1(2) . . . . ?
C22A C23A C24A C25A 0.0(3) . . . . ?
C23A C24A C25A C26A -0.1(3) . . . . ?
C22A C21A C26A C25A -0.2(2) . . . . ?
Si1A C21A C26A C25A -177.56(14) . . . . ?
C24A C25A C26A C21A 0.2(3) . . . . ?
C1A Si1A C31A C36A 137.52(11) . . . . ?
C11A Si1A C31A C36A 19.34(13) . . . . ?
C21A Si1A C31A C36A -103.41(12) . . . . ?
C1A Si1A C31A C32A -41.59(12) . . . . ?
C11A Si1A C31A C32A -159.78(11) . . . . ?
C21A Si1A C31A C32A 77.47(12) . . . . ?
C36A C31A C32A C33A 0.4(2) . . . . ?
Si1A C31A C32A C33A 179.59(11) . . . . ?
C31A C32A C33A C34A -0.7(2) . . . . ?
C32A C33A C34A C35A 0.3(2) . . . . ?
C33A C34A C35A C36A 0.3(2) . . . . ?
C34A C35A C36A C31A -0.6(2) . . . . ?
C32A C31A C36A C35A 0.2(2) . . . . ?
Si1A C31A C36A C35A -178.97(11) . . . . ?
C4A O2A B1A O1A 9.06(15) . . . . ?
C4A O2A B1A C2A -173.00(12) . . . . ?
C3A O1A B1A O2A 11.38(15) . . . . ?
C3A O1A B1A C2A -166.63(12) . . . . ?
C1A C2A B1A O2A 6.8(2) . . . . ?
C1A C2A B1A O1A -175.38(13) . . . . ?
C1B Si1B C11B C12B 120.74(14) . . . . ?
C21B Si1B C11B C12B -0.33(13) . . . . ?
C31B Si1B C11B C12B -121.79(11) . . . . ?
C1B' Si1B C11B C12B 120.2(7) . . . . ?
C1B Si1B C11B C16B -58.65(14) . . . . ?
C21B Si1B C11B C16B -179.72(10) . . . . ?
C31B Si1B C11B C16B 58.82(12) . . . . ?
C1B' Si1B C11B C16B -59.2(7) . . . . ?
C16B C11B C12B C13B -0.3(2) . . . . ?
Si1B C11B C12B C13B -179.69(11) . . . . ?
C11B C12B C13B C14B -0.1(2) . . . . ?
C12B C13B C14B C15B 0.3(2) . . . . ?
C13B C14B C15B C16B -0.1(2) . . . . ?
C14B C15B C16B C11B -0.2(2) . . . . ?
C12B C11B C16B C15B 0.42(19) . . . . ?
Si1B C11B C16B C15B 179.84(10) . . . . ?
C1B Si1B C21B C22B -43.86(14) . . . . ?
C11B Si1B C21B C22B 79.97(12) . . . . ?
C31B Si1B C21B C22B -157.08(11) . . . . ?
C1B' Si1B C21B C22B -31.7(6) . . . . ?
C1B Si1B C21B C26B 132.77(13) . . . . ?
C11B Si1B C21B C26B -103.40(12) . . . . ?
C31B Si1B C21B C26B 19.54(13) . . . . ?
C1B' Si1B C21B C26B 144.9(6) . . . . ?
C26B C21B C22B C23B 0.1(2) . . . . ?
Si1B C21B C22B C23B 176.91(12) . . . . ?
C21B C22B C23B C24B 0.1(2) . . . . ?
C22B C23B C24B C25B -0.1(3) . . . . ?
C23B C24B C25B C26B -0.1(2) . . . . ?
C24B C25B C26B C21B 0.4(2) . . . . ?
C22B C21B C26B C25B -0.4(2) . . . . ?
Si1B C21B C26B C25B -177.13(12) . . . . ?
C1B Si1B C31B C36B 122.04(14) . . . . ?
C21B Si1B C31B C36B -123.14(11) . . . . ?
C11B Si1B C31B C36B 0.23(13) . . . . ?
C1B' Si1B C31B C36B 110.4(6) . . . . ?
C1B Si1B C31B C32B -55.47(14) . . . . ?
C21B Si1B C31B C32B 59.34(11) . . . . ?
C11B Si1B C31B C32B -177.29(10) . . . . ?
C1B' Si1B C31B C32B -67.1(6) . . . . ?
C36B C31B C32B C33B -0.4(2) . . . . ?
Si1B C31B C32B C33B 177.28(10) . . . . ?
C31B C32B C33B C34B 0.0(2) . . . . ?
C32B C33B C34B C35B 0.3(2) . . . . ?
C33B C34B C35B C36B -0.1(2) . . . . ?
C34B C35B C36B C31B -0.4(2) . . . . ?
C32B C31B C36B C35B 0.60(19) . . . . ?
Si1B C31B C36B C35B -176.93(10) . . . . ?
C21B Si1B C1B C2B 119.1(2) . . . . ?
C11B Si1B C1B C2B -4.4(3) . . . . ?
C31B Si1B C1B C2B -125.4(2) . . . . ?
Si1B C1B C2B B1B 174.36(16) . . . . ?
B1B O1B C3B C5B -94.10(17) . . . . ?
B1B O1B C3B C6B 147.00(17) . . . . ?
B1B O1B C3B C4B 24.49(18) . . . . ?
B1B O2B C4B C7B 144.63(16) . . . . ?
B1B O2B C4B C8B -96.10(17) . . . . ?
B1B O2B C4B C3B 22.69(17) . . . . ?
O1B C3B C4B O2B -28.30(17) . . . . ?
C5B C3B C4B O2B 85.86(19) . . . . ?
C6B C3B C4B O2B -145.98(18) . . . . ?
O1B C3B C4B C7B -145.19(15) . . . . ?
C5B C3B C4B C7B -31.0(2) . . . . ?
C6B C3B C4B C7B 97.1(2) . . . . ?
O1B C3B C4B C8B 86.53(17) . . . . ?
C5B C3B C4B C8B -159.31(18) . . . . ?
C6B C3B C4B C8B -31.1(3) . . . . ?
C4B O2B B1B O1B -8.10(19) . . . . ?
C4B O2B B1B C2B 175.14(15) . . . . ?
C3B O1B B1B O2B -11.5(2) . . . . ?
C3B O1B B1B C2B 165.25(16) . . . . ?
C1B C2B B1B O2B 13.3(3) . . . . ?
C1B C2B B1B O1B -163.1(2) . . . . ?
Si1B C1B' C2B' B1B' 178.5(11) . . . . ?
B1B' O1B' C3B' C5B' -145.0(14) . . . . ?
B1B' O1B' C3B' C6B' 96.0(14) . . . . ?
B1B' O1B' C3B' C4B' -24.8(16) . . . . ?
B1B' O2B' C4B' C8B' -145.3(16) . . . . ?
B1B' O2B' C4B' C7B' 93.2(18) . . . . ?
B1B' O2B' C4B' C3B' -26.6(19) . . . . ?
O1B' C3B' C4B' O2B' 32.0(18) . . . . ?
C5B' C3B' C4B' O2B' 150.2(15) . . . . ?
C6B' C3B' C4B' O2B' -82.0(19) . . . . ?
O1B' C3B' C4B' C8B' 148.6(16) . . . . ?
C5B' C3B' C4B' C8B' -93(2) . . . . ?
C6B' C3B' C4B' C8B' 35(2) . . . . ?
O1B' C3B' C4B' C7B' -84.5(19) . . . . ?
C5B' C3B' C4B' C7B' 34(2) . . . . ?
C6B' C3B' C4B' C7B' 161.5(17) . . . . ?
C3B' O1B' B1B' O2B' 9.0(19) . . . . ?
C3B' O1B' B1B' C2B' -161.9(13) . . . . ?
C4B' O2B' B1B' O1B' 13(2) . . . . ?
C4B' O2B' B1B' C2B' -176.0(15) . . . . ?
C1B' C2B' B1B' O1B' -173.5(17) . . . . ?
C1B' C2B' B1B' O2B' 16(2) . . . . ?
C1C Si1C C11C C12C 128.72(12) . . . . ?
C21C Si1C C11C C12C 7.47(13) . . . . ?
C31C Si1C C11C C12C -115.13(12) . . . . ?
C1C' Si1C C11C C12C 127.9(5) . . . . ?
C1C Si1C C11C C16C -52.19(13) . . . . ?
C21C Si1C C11C C16C -173.44(10) . . . . ?
C31C Si1C C11C C16C 63.96(12) . . . . ?
C1C' Si1C C11C C16C -53.0(5) . . . . ?
C16C C11C C12C C13C -0.6(2) . . . . ?
Si1C C11C C12C C13C 178.53(12) . . . . ?
C11C C12C C13C C14C 0.2(2) . . . . ?
C12C C13C C14C C15C 0.4(3) . . . . ?
C13C C14C C15C C16C -0.5(2) . . . . ?
C14C C15C C16C C11C 0.0(2) . . . . ?
C12C C11C C16C C15C 0.5(2) . . . . ?
Si1C C11C C16C C15C -178.63(10) . . . . ?
C1C Si1C C21C C26C 135.74(12) . . . . ?
C11C Si1C C21C C26C -100.76(12) . . . . ?
C31C Si1C C21C C26C 21.76(13) . . . . ?
C1C' Si1C C21C C26C 148.6(5) . . . . ?
C1C Si1C C21C C22C -43.74(14) . . . . ?
C11C Si1C C21C C22C 79.76(12) . . . . ?
C31C Si1C C21C C22C -157.71(11) . . . . ?
C1C' Si1C C21C C22C -30.8(5) . . . . ?
C26C C21C C22C C23C -0.5(2) . . . . ?
Si1C C21C C22C C23C 179.00(12) . . . . ?
C21C C22C C23C C24C 0.1(2) . . . . ?
C22C C23C C24C C25C 0.4(2) . . . . ?
C23C C24C C25C C26C -0.4(2) . . . . ?
C22C C21C C26C C25C 0.4(2) . . . . ?
Si1C C21C C26C C25C -179.07(11) . . . . ?
C24C C25C C26C C21C 0.0(2) . . . . ?
C1C Si1C C31C C36C 114.17(12) . . . . ?
C21C Si1C C31C C36C -129.63(11) . . . . ?
C11C Si1C C31C C36C -6.53(12) . . . . ?
C1C' Si1C C31C C36C 102.0(5) . . . . ?
C1C Si1C C31C C32C -61.56(12) . . . . ?
C21C Si1C C31C C32C 54.64(12) . . . . ?
C11C Si1C C31C C32C 177.74(10) . . . . ?
C1C' Si1C C31C C32C -73.8(5) . . . . ?
C36C C31C C32C C33C -0.42(19) . . . . ?
Si1C C31C C32C C33C 175.51(10) . . . . ?
C31C C32C C33C C34C -0.6(2) . . . . ?
C32C C33C C34C C35C 1.1(2) . . . . ?
C33C C34C C35C C36C -0.6(2) . . . . ?
C34C C35C C36C C31C -0.4(2) . . . . ?
C32C C31C C36C C35C 0.90(19) . . . . ?
Si1C C31C C36C C35C -174.91(10) . . . . ?
C21C Si1C C1C C2C 115.19(18) . . . . ?
C11C Si1C C1C C2C -7.7(2) . . . . ?
C31C Si1C C1C C2C -127.16(17) . . . . ?
Si1C C1C C2C B1C 174.32(13) . . . . ?
B1C O1C C3C C5C -95.24(16) . . . . ?
B1C O1C C3C C6C 146.57(17) . . . . ?
B1C O1C C3C C4C 23.83(17) . . . . ?
B1C O2C C4C C8C 143.63(16) . . . . ?
B1C O2C C4C C7C -97.09(17) . . . . ?
B1C O2C C4C C3C 22.30(17) . . . . ?
O1C C3C C4C O2C -27.78(16) . . . . ?
C5C C3C C4C O2C 86.38(16) . . . . ?
C6C C3C C4C O2C -145.40(16) . . . . ?
O1C C3C C4C C8C -144.57(14) . . . . ?
C5C C3C C4C C8C -30.4(2) . . . . ?
C6C C3C C4C C8C 97.8(2) . . . . ?
O1C C3C C4C C7C 87.51(17) . . . . ?
C5C C3C C4C C7C -158.33(17) . . . . ?
C6C C3C C4C C7C -30.1(2) . . . . ?
C4C O2C B1C O1C -8.09(18) . . . . ?
C4C O2C B1C C2C 175.74(14) . . . . ?
C3C O1C B1C O2C -11.07(18) . . . . ?
C3C O1C B1C C2C 165.09(15) . . . . ?
C1C C2C B1C O2C 13.4(3) . . . . ?
C1C C2C B1C O1C -162.40(17) . . . . ?
Si1C C1C' C2C' B1C' 177.7(11) . . . . ?
B1C' O1C' C3C' C6C' 96.5(13) . . . . ?
B1C' O1C' C3C' C5C' -144.9(13) . . . . ?
B1C' O1C' C3C' C4C' -26.5(15) . . . . ?
B1C' O2C' C4C' C8C' -146.7(14) . . . . ?
B1C' O2C' C4C' C7C' 94.3(14) . . . . ?
B1C' O2C' C4C' C3C' -28.4(15) . . . . ?
O1C' C3C' C4C' C8C' 148.5(16) . . . . ?
C6C' C3C' C4C' C8C' 31(2) . . . . ?
C5C' C3C' C4C' C8C' -94.2(18) . . . . ?
O1C' C3C' C4C' C7C' -82.3(16) . . . . ?
C6C' C3C' C4C' C7C' 159.9(15) . . . . ?
C5C' C3C' C4C' C7C' 34.9(19) . . . . ?
O1C' C3C' C4C' O2C' 34.2(15) . . . . ?
C6C' C3C' C4C' O2C' -83.6(16) . . . . ?
C5C' C3C' C4C' O2C' 151.5(12) . . . . ?
C3C' O1C' B1C' O2C' 8.8(17) . . . . ?
C3C' O1C' B1C' C2C' -165.6(13) . . . . ?
C4C' O2C' B1C' O1C' 13.8(17) . . . . ?
C4C' O2C' B1C' C2C' -171.7(14) . . . . ?
C1C' C2C' B1C' O1C' -172.0(15) . . . . ?
C1C' C2C' B1C' O2C' 14(2) . . . . ?
C31D Si1D C1D C2D -116.39(13) . . . . ?
C11D Si1D C1D C2D 6.53(15) . . . . ?
C21D Si1D C1D C2D 126.16(13) . . . . ?
Si1D C1D C2D B1D -174.08(10) . . . . ?
B1D O1D C3D C5D -147.41(13) . . . . ?
B1D O1D C3D C6D 93.50(14) . . . . ?
B1D O1D C3D C4D -24.93(13) . . . . ?
B1D O2D C4D C8D -144.42(14) . . . . ?
B1D O2D C4D C7D 96.60(14) . . . . ?
B1D O2D C4D C3D -22.59(14) . . . . ?
O1D C3D C4D O2D 28.56(13) . . . . ?
C5D C3D C4D O2D 146.91(12) . . . . ?
C6D C3D C4D O2D -85.32(14) . . . . ?
O1D C3D C4D C8D 145.49(12) . . . . ?
C5D C3D C4D C8D -96.16(16) . . . . ?
C6D C3D C4D C8D 31.61(18) . . . . ?
O1D C3D C4D C7D -86.57(14) . . . . ?
C5D C3D C4D C7D 31.77(18) . . . . ?
C6D C3D C4D C7D 159.54(14) . . . . ?
C1D Si1D C11D C16D -124.73(12) . . . . ?
C31D Si1D C11D C16D -3.27(13) . . . . ?
C21D Si1D C11D C16D 118.96(12) . . . . ?
C1D Si1D C11D C12D 54.72(12) . . . . ?
C31D Si1D C11D C12D 176.17(10) . . . . ?
C21D Si1D C11D C12D -61.59(12) . . . . ?
C16D C11D C12D C13D -0.6(2) . . . . ?
Si1D C11D C12D C13D 179.90(11) . . . . ?
C11D C12D C13D C14D 0.7(2) . . . . ?
C12D C13D C14D C15D -0.2(2) . . . . ?
C13D C14D C15D C16D -0.3(3) . . . . ?
C14D C15D C16D C11D 0.3(3) . . . . ?
C12D C11D C16D C15D 0.1(2) . . . . ?
Si1D C11D C16D C15D 179.59(12) . . . . ?
C1D Si1D C21D C22D -114.49(11) . . . . ?
C31D Si1D C21D C22D 128.21(11) . . . . ?
C11D Si1D C21D C22D 4.67(13) . . . . ?
C1D Si1D C21D C26D 62.07(12) . . . . ?
C31D Si1D C21D C26D -55.23(12) . . . . ?
C11D Si1D C21D C26D -178.77(10) . . . . ?
C26D C21D C22D C23D -0.77(19) . . . . ?
Si1D C21D C22D C23D 175.83(10) . . . . ?
C21D C22D C23D C24D 0.3(2) . . . . ?
C22D C23D C24D C25D 0.5(2) . . . . ?
C23D C24D C25D C26D -0.9(2) . . . . ?
C24D C25D C26D C21D 0.4(2) . . . . ?
C22D C21D C26D C25D 0.4(2) . . . . ?
Si1D C21D C26D C25D -176.31(11) . . . . ?
C1D Si1D C31D C36D 41.25(13) . . . . ?
C11D Si1D C31D C36D -80.76(12) . . . . ?
C21D Si1D C31D C36D 156.18(11) . . . . ?
C1D Si1D C31D C32D -137.11(11) . . . . ?
C11D Si1D C31D C32D 100.88(12) . . . . ?
C21D Si1D C31D C32D -22.18(13) . . . . ?
C36D C31D C32D C33D -0.1(2) . . . . ?
Si1D C31D C32D C33D 178.35(12) . . . . ?
C31D C32D C33D C34D -0.4(2) . . . . ?
C32D C33D C34D C35D 0.6(2) . . . . ?
C33D C34D C35D C36D -0.3(2) . . . . ?
C34D C35D C36D C31D -0.2(2) . . . . ?
C32D C31D C36D C35D 0.4(2) . . . . ?
Si1D C31D C36D C35D -178.04(11) . . . . ?
C3D O1D B1D O2D 12.01(16) . . . . ?
C3D O1D B1D C2D -164.30(13) . . . . ?
C4D O2D B1D O1D 7.69(16) . . . . ?
C4D O2D B1D C2D -175.91(13) . . . . ?
C1D C2D B1D O1D 162.09(14) . . . . ?
C1D C2D B1D O2D -13.9(2) . . . . ?
C1E' Si1E C11E C16E -119.9(13) . . . . ?
C21E Si1E C11E C16E 127.14(11) . . . . ?
C31E Si1E C11E C16E 4.79(13) . . . . ?
C1E Si1E C11E C16E -112.58(17) . . . . ?
C1E' Si1E C11E C12E 58.1(13) . . . . ?
C21E Si1E C11E C12E -54.91(11) . . . . ?
C31E Si1E C11E C12E -177.26(10) . . . . ?
C1E Si1E C11E C12E 65.36(17) . . . . ?
C16E C11E C12E C13E 0.58(19) . . . . ?
Si1E C11E C12E C13E -177.48(10) . . . . ?
C11E C12E C13E C14E -0.3(2) . . . . ?
C12E C13E C14E C15E -0.1(2) . . . . ?
C13E C14E C15E C16E 0.2(2) . . . . ?
C14E C15E C16E C11E 0.1(2) . . . . ?
C12E C11E C16E C15E -0.50(19) . . . . ?
Si1E C11E C16E C15E 177.48(10) . . . . ?
C1E' Si1E C21E C22E -132.9(13) . . . . ?
C11E Si1E C21E C22E -19.14(13) . . . . ?
C31E Si1E C21E C22E 104.19(11) . . . . ?
C1E Si1E C21E C22E -137.82(18) . . . . ?
C1E' Si1E C21E C26E 45.9(13) . . . . ?
C11E Si1E C21E C26E 159.68(11) . . . . ?
C31E Si1E C21E C26E -76.99(12) . . . . ?
C1E Si1E C21E C26E 41.00(19) . . . . ?
C26E C21E C22E C23E -0.1(2) . . . . ?
Si1E C21E C22E C23E 178.80(11) . . . . ?
C21E C22E C23E C24E -0.1(2) . . . . ?
C22E C23E C24E C25E 0.3(2) . . . . ?
C23E C24E C25E C26E -0.3(2) . . . . ?
C24E C25E C26E C21E 0.2(2) . . . . ?
C22E C21E C26E C25E 0.0(2) . . . . ?
Si1E C21E C26E C25E -178.85(11) . . . . ?
C1E' Si1E C31E C32E -117.4(13) . . . . ?
C21E Si1E C31E C32E 0.46(13) . . . . ?
C11E Si1E C31E C32E 122.07(11) . . . . ?
C1E Si1E C31E C32E -119.82(18) . . . . ?
C1E' Si1E C31E C36E 58.3(13) . . . . ?
C21E Si1E C31E C36E 176.17(10) . . . . ?
C11E Si1E C31E C36E -62.22(11) . . . . ?
C1E Si1E C31E C36E 55.88(19) . . . . ?
C36E C31E C32E C33E 0.4(2) . . . . ?
Si1E C31E C32E C33E 176.24(12) . . . . ?
C31E C32E C33E C34E -0.4(2) . . . . ?
C32E C33E C34E C35E 0.5(3) . . . . ?
C33E C34E C35E C36E -0.6(2) . . . . ?
C34E C35E C36E C31E 0.6(2) . . . . ?
C32E C31E C36E C35E -0.51(19) . . . . ?
Si1E C31E C36E C35E -176.40(10) . . . . ?
C21E Si1E C1E C2E 108.1(3) . . . . ?
C11E Si1E C1E C2E -11.1(4) . . . . ?
C31E Si1E C1E C2E -131.8(3) . . . . ?
Si1E C1E C2E B1E 176.48(18) . . . . ?
B1E O1E C3E C5E -93.50(14) . . . . ?
B1E O1E C3E C6E 147.63(14) . . . . ?
B1E O1E C3E C4E 26.03(16) . . . . ?
B1E O2E C4E C8E -96.36(18) . . . . ?
B1E O2E C4E C7E 144.21(18) . . . . ?
B1E O2E C4E C3E 23.61(18) . . . . ?
O1E C3E C4E O2E -29.96(16) . . . . ?
C5E C3E C4E O2E 84.06(16) . . . . ?
C6E C3E C4E O2E -147.96(15) . . . . ?
O1E C3E C4E C8E 84.64(18) . . . . ?
C5E C3E C4E C8E -161.34(16) . . . . ?
C6E C3E C4E C8E -33.4(2) . . . . ?
O1E C3E C4E C7E -146.91(17) . . . . ?
C5E C3E C4E C7E -32.9(2) . . . . ?
C6E C3E C4E C7E 95.1(2) . . . . ?
C4E O2E B1E O1E -8.22(19) . . . . ?
C4E O2E B1E C2E 174.46(16) . . . . ?
C3E O1E B1E O2E -12.43(18) . . . . ?
C3E O1E B1E C2E 164.96(14) . . . . ?
C1E C2E B1E O2E -7.5(3) . . . . ?
C1E C2E B1E O1E 175.4(3) . . . . ?
C21E Si1E C1E' C2E' -119(4) . . . . ?
C11E Si1E C1E' C2E' 125(4) . . . . ?
C31E Si1E C1E' C2E' 2(4) . . . . ?
Si1E C1E' C2E' B1E' -173(2) . . . . ?
B1E' O1E' C3E' C4E' -21.1(18) . . . . ?
B1E' O1E' C3E' C5E' -144.9(15) . . . . ?
B1E' O1E' C3E' C6E' 93.7(16) . . . . ?
B1E' O2E' C4E' C8E' -150.0(14) . . . . ?
B1E' O2E' C4E' C3E' -21.9(16) . . . . ?
B1E' O2E' C4E' C7E' 93.7(13) . . . . ?
C5E' C3E' C4E' C8E' -98(2) . . . . ?
O1E' C3E' C4E' C8E' 145.3(14) . . . . ?
C6E' C3E' C4E' C8E' 34(2) . . . . ?
C5E' C3E' C4E' O2E' 142.0(16) . . . . ?
O1E' C3E' C4E' O2E' 25.4(17) . . . . ?
C6E' C3E' C4E' O2E' -85.4(16) . . . . ?
C5E' C3E' C4E' C7E' 31(2) . . . . ?
O1E' C3E' C4E' C7E' -86.1(15) . . . . ?
C6E' C3E' C4E' C7E' 163.1(13) . . . . ?
C3E' O1E' B1E' O2E' 8.2(17) . . . . ?
C3E' O1E' B1E' C2E' -165.1(14) . . . . ?
C4E' O2E' B1E' O1E' 8.9(16) . . . . ?
C4E' O2E' B1E' C2E' -177.9(13) . . . . ?
C1E' C2E' B1E' O1E' 163(2) . . . . ?
C1E' C2E' B1E' O2E' -10(3) . . . . ?
C1F' Si1F C11F C16F -118.3(6) . . . . ?
C21F Si1F C11F C16F 133.39(11) . . . . ?
C31F Si1F C11F C16F 11.01(13) . . . . ?
C1F Si1F C11F C16F -104.57(14) . . . . ?
C1F' Si1F C11F C12F 58.7(6) . . . . ?
C21F Si1F C11F C12F -49.58(12) . . . . ?
C31F Si1F C11F C12F -171.96(10) . . . . ?
C1F Si1F C11F C12F 72.46(14) . . . . ?
C16F C11F C12F C13F 0.0(2) . . . . ?
Si1F C11F C12F C13F -177.10(11) . . . . ?
C11F C12F C13F C14F 0.4(2) . . . . ?
C12F C13F C14F C15F -0.4(2) . . . . ?
C13F C14F C15F C16F -0.1(2) . . . . ?
C14F C15F C16F C11F 0.6(2) . . . . ?
C12F C11F C16F C15F -0.6(2) . . . . ?
Si1F C11F C16F C15F 176.54(11) . . . . ?
C1F' Si1F C21F C22F -125.9(6) . . . . ?
C31F Si1F C21F C22F 103.15(12) . . . . ?
C11F Si1F C21F C22F -19.46(13) . . . . ?
C1F Si1F C21F C22F -140.30(14) . . . . ?
C1F' Si1F C21F C26F 54.3(6) . . . . ?
C31F Si1F C21F C26F -76.69(12) . . . . ?
C11F Si1F C21F C26F 160.70(11) . . . . ?
C1F Si1F C21F C26F 39.86(15) . . . . ?
C26F C21F C22F C23F -0.7(2) . . . . ?
Si1F C21F C22F C23F 179.49(11) . . . . ?
C21F C22F C23F C24F 0.0(2) . . . . ?
C22F C23F C24F C25F 0.9(2) . . . . ?
C23F C24F C25F C26F -1.2(2) . . . . ?
C24F C25F C26F C21F 0.5(2) . . . . ?
C22F C21F C26F C25F 0.4(2) . . . . ?
Si1F C21F C26F C25F -179.75(12) . . . . ?
C1F' Si1F C31F C32F -129.0(8) . . . . ?
C21F Si1F C31F C32F -8.69(14) . . . . ?
C11F Si1F C31F C32F 114.40(12) . . . . ?
C1F Si1F C31F C32F -128.26(15) . . . . ?
C1F' Si1F C31F C36F 49.3(8) . . . . ?
C21F Si1F C31F C36F 169.60(10) . . . . ?
C11F Si1F C31F C36F -67.30(12) . . . . ?
C1F Si1F C31F C36F 50.03(14) . . . . ?
C36F C31F C32F C33F 0.0(2) . . . . ?
Si1F C31F C32F C33F 178.37(13) . . . . ?
C31F C32F C33F C34F 0.5(3) . . . . ?
C32F C33F C34F C35F -0.7(3) . . . . ?
C33F C34F C35F C36F 0.4(2) . . . . ?
C34F C35F C36F C31F 0.1(2) . . . . ?
C32F C31F C36F C35F -0.4(2) . . . . ?
Si1F C31F C36F C35F -178.75(11) . . . . ?
C21F Si1F C1F C2F 111.6(2) . . . . ?
C31F Si1F C1F C2F -129.2(2) . . . . ?
C11F Si1F C1F C2F -10.7(2) . . . . ?
Si1F C1F C2F B1F 179.01(14) . . . . ?
B1F O1F C3F C5F -93.63(14) . . . . ?
B1F O1F C3F C6F 146.86(15) . . . . ?
B1F O1F C3F C4F 25.59(16) . . . . ?
B1F O2F C4F C7F -95.08(17) . . . . ?
B1F O2F C4F C8F 145.12(18) . . . . ?
B1F O2F C4F C3F 24.46(17) . . . . ?
O1F C3F C4F O2F -30.26(16) . . . . ?
C5F C3F C4F O2F 84.08(16) . . . . ?
C6F C3F C4F O2F -147.74(14) . . . . ?
O1F C3F C4F C7F 84.38(17) . . . . ?
C5F C3F C4F C7F -161.29(15) . . . . ?
C6F C3F C4F C7F -33.1(2) . . . . ?
O1F C3F C4F C8F -147.75(18) . . . . ?
C5F C3F C4F C8F -33.4(2) . . . . ?
C6F C3F C4F C8F 94.8(2) . . . . ?
C4F O2F B1F O1F -9.46(18) . . . . ?
C4F O2F B1F C2F 172.26(15) . . . . ?
C3F O1F B1F O2F -11.36(18) . . . . ?
C3F O1F B1F C2F 166.99(14) . . . . ?
C1F C2F B1F O2F -6.9(3) . . . . ?
C1F C2F B1F O1F 174.9(2) . . . . ?
C21F Si1F C1F' C2F' -112.8(17) . . . . ?
C31F Si1F C1F' C2F' 11(2) . . . . ?
C11F Si1F C1F' C2F' 132.5(17) . . . . ?
Si1F C1F' C2F' B1F' -174.3(12) . . . . ?
B1F' O1F' C3F' C5F' -145.1(13) . . . . ?
B1F' O1F' C3F' C6F' 95.7(13) . . . . ?
B1F' O1F' C3F' C4F' -21.4(15) . . . . ?
B1F' O2F' C4F' C8F' -145.9(13) . . . . ?
B1F' O2F' C4F' C3F' -20.4(14) . . . . ?
B1F' O2F' C4F' C7F' 96.5(13) . . . . ?
O1F' C3F' C4F' O2F' 25.4(15) . . . . ?
C5F' C3F' C4F' O2F' 142.8(15) . . . . ?
C6F' C3F' C4F' O2F' -85.4(14) . . . . ?
O1F' C3F' C4F' C8F' 145.0(12) . . . . ?
C5F' C3F' C4F' C8F' -97.6(19) . . . . ?
C6F' C3F' C4F' C8F' 34.2(19) . . . . ?
O1F' C3F' C4F' C7F' -87.7(15) . . . . ?
C5F' C3F' C4F' C7F' 30(2) . . . . ?
C6F' C3F' C4F' C7F' 161.5(14) . . . . ?
C3F' O1F' B1F' O2F' 9.7(15) . . . . ?
C3F' O1F' B1F' C2F' -165.5(12) . . . . ?
C4F' O2F' B1F' O1F' 7.3(15) . . . . ?
C4F' O2F' B1F' C2F' -177.5(12) . . . . ?
C1F' C2F' B1F' O1F' 160.2(16) . . . . ?
C1F' C2F' B1F' O2F' -15(2) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.040

_shelx_res_file                  
;
TITL mk-97_auto_a.res in P-1
    DATA-III.res
    created by SHELXL-2018/3 at 11:04:03 on 03-Sep-2021
REM Old TITL MK-97_auto in P-1
REM SHELXT solution in P-1: R1 0.169, Rweak 0.001, Alpha 0.069
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C162 O12 Cl6
CELL 1.54184 19.754182 20.372519 21.918198 96.7187 112.3612 114.97
ZERR 12 0.0004 0.000287 0.000452 0.0014 0.0019 0.0017
LATT 1
SFAC C H B O Si
UNIT 312 348 12.02 24 12
RIGU 0.002 0.002 O1B' > B1B'
RIGU 0.002 0.002 O1C' > B1C'
RIGU 0.002 0.002 O1E' > B1E'
RIGU 0.002 0.002 O1F' > B1F'
ISOR 0.005 0.004 C1C'

L.S. 4 0 0
PLAN  30
SIZE 0.2 0.15 0.05
TEMP -143.15
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\DATA-III.hkl">
REM </olex2.extras>

WGHT    0.071600    1.113700
FVAR       1.53848   0.88091
SI1A  5    1.052389    0.816106    0.528560    11.00000    0.02951    0.02746 =
         0.02010    0.00923    0.01262    0.01672
O1A   4    0.950795    0.790744    0.256305    11.00000    0.03986    0.02811 =
         0.02540    0.01152    0.01687    0.01239
O2A   4    1.029988    0.915641    0.328256    11.00000    0.03284    0.02894 =
         0.02103    0.00849    0.01201    0.01598
C1A   1    1.039956    0.853740    0.453124    11.00000    0.03138    0.03071 =
         0.02710    0.01262    0.01536    0.01811
AFIX  43
H1A   2    1.061028    0.907267    0.462918    11.00000   -1.20000
AFIX   0
C2A   1    1.003605    0.810512    0.386799    11.00000    0.03842    0.03149 =
         0.02844    0.01317    0.01826    0.01901
AFIX  43
H2A   2    0.981338    0.756876    0.377394    11.00000   -1.20000
AFIX   0
C3A   1    0.972070    0.837148    0.213382    11.00000    0.03371    0.02565 =
         0.02198    0.00872    0.01258    0.00993
C4A   1    0.996723    0.917434    0.256614    11.00000    0.03167    0.02898 =
         0.02220    0.00967    0.01226    0.01485
C5A   1    0.895648    0.802638    0.141207    11.00000    0.04804    0.03953 =
         0.02262    0.00898    0.00697    0.00866
AFIX 137
H5AA  2    0.885786    0.753430    0.116739    11.00000   -1.50000
H5AB  2    0.906384    0.837733    0.114585    11.00000   -1.50000
H5AC  2    0.845415    0.794464    0.145683    11.00000   -1.50000
AFIX   0
C6A   1    1.046112    0.835021    0.209170    11.00000    0.05541    0.03936 =
         0.04103    0.01471    0.03322    0.02502
AFIX 137
H6AA  2    1.095685    0.859928    0.255869    11.00000   -1.50000
H6AB  2    1.059863    0.862187    0.177711    11.00000   -1.50000
H6AC  2    1.030581    0.781575    0.191210    11.00000   -1.50000
AFIX   0
C7A   1    0.920844    0.927896    0.242277    11.00000    0.04622    0.05623 =
         0.04244    0.02320    0.01962    0.03503
AFIX 137
H7AA  2    0.875914    0.882792    0.243125    11.00000   -1.50000
H7AB  2    0.899392    0.933897    0.196229    11.00000   -1.50000
H7AC  2    0.938383    0.973732    0.278250    11.00000   -1.50000
AFIX   0
C8A   1    1.065633    0.984593    0.251598    11.00000    0.04895    0.02820 =
         0.03321    0.01149    0.02314    0.01368
AFIX 137
H8AA  2    1.076707    1.032882    0.279222    11.00000   -1.50000
H8AB  2    1.046776    0.982074    0.202623    11.00000   -1.50000
H8AC  2    1.117812    0.982092    0.269718    11.00000   -1.50000
AFIX   0
C11A  1    1.021747    0.713127    0.495615    11.00000    0.03073    0.03085 =
         0.02281    0.01194    0.01517    0.01798
C12A  1    1.080089    0.687886    0.516249    11.00000    0.02954    0.03207 =
         0.03055    0.01234    0.01564    0.01730
AFIX  43
H12A  2    1.137437    0.723343    0.550370    11.00000   -1.20000
AFIX   0
C13A  1    1.055764    0.611641    0.487721    11.00000    0.03668    0.03421 =
         0.04022    0.01708    0.02190    0.02375
AFIX  43
H13A  2    1.096498    0.595755    0.502183    11.00000   -1.20000
AFIX   0
C14A  1    0.972321    0.559204    0.438380    11.00000    0.04108    0.02770 =
         0.03650    0.01164    0.02193    0.01905
AFIX  43
H14A  2    0.955513    0.507226    0.419010    11.00000   -1.20000
AFIX   0
C15A  1    0.913283    0.583016    0.417342    11.00000    0.03322    0.03139 =
         0.03308    0.00962    0.01307    0.01516
AFIX  43
H15A  2    0.855898    0.547231    0.383515    11.00000   -1.20000
AFIX   0
C16A  1    0.937933    0.658912    0.445610    11.00000    0.03215    0.03397 =
         0.02995    0.01291    0.01413    0.02007
AFIX  43
H16A  2    0.896916    0.674435    0.430653    11.00000   -1.20000
AFIX   0
C21A  1    1.166304    0.875709    0.599071    11.00000    0.03379    0.03091 =
         0.02389    0.01181    0.01520    0.01805
C22A  1    1.232122    0.886083    0.583825    11.00000    0.03761    0.03286 =
         0.02719    0.01124    0.01864    0.01939
AFIX  43
H22A  2    1.218615    0.861026    0.537979    11.00000   -1.20000
AFIX   0
C23A  1    1.316677    0.932275    0.634438    11.00000    0.03404    0.04160 =
         0.03583    0.01556    0.01977    0.02002
AFIX  43
H23A  2    1.360406    0.938631    0.623048    11.00000   -1.20000
AFIX   0
C24A  1    1.337386    0.969064    0.701418    11.00000    0.03077    0.05469 =
         0.03231    0.00890    0.01160    0.01601
AFIX  43
H24A  2    1.395296    1.000681    0.736050    11.00000   -1.20000
AFIX   0
C25A  1    1.273904    0.959804    0.717869    11.00000    0.03832    0.07110 =
         0.02416    0.00084    0.01332    0.01704
AFIX  43
H25A  2    1.287998    0.984941    0.763895    11.00000   -1.20000
AFIX   0
C26A  1    1.189031    0.913549    0.666950    11.00000    0.03436    0.05522 =
         0.02750    0.00695    0.01719    0.01891
AFIX  43
H26A  2    1.145735    0.907687    0.678769    11.00000   -1.20000
AFIX   0
C31A  1    0.980742    0.823021    0.562413    11.00000    0.03008    0.02801 =
         0.02184    0.00743    0.01140    0.01646
C32A  1    0.972200    0.887960    0.569188    11.00000    0.03598    0.02832 =
         0.03241    0.00909    0.01629    0.01782
AFIX  43
H32A  2    1.003423    0.929100    0.556738    11.00000   -1.20000
AFIX   0
C33A  1    0.918694    0.893169    0.593872    11.00000    0.04251    0.03616 =
         0.03449    0.00647    0.01626    0.02620
AFIX  43
H33A  2    0.914107    0.937856    0.598624    11.00000   -1.20000
AFIX   0
C34A  1    0.872184    0.833317    0.611492    11.00000    0.03312    0.04711 =
         0.03080    0.00582    0.01597    0.02280
AFIX  43
H34A  2    0.835476    0.836789    0.628138    11.00000   -1.20000
AFIX   0
C35A  1    0.879177    0.768623    0.604863    11.00000    0.04191    0.03900 =
         0.03827    0.01435    0.02544    0.01972
AFIX  43
H35A  2    0.846991    0.727452    0.616748    11.00000   -1.20000
AFIX   0
C36A  1    0.933233    0.763363    0.580814    11.00000    0.04062    0.03300 =
         0.03296    0.01390    0.02139    0.02226
AFIX  43
H36A  2    0.937916    0.718705    0.576850    11.00000   -1.20000
AFIX   0
B1A   3    0.994362    0.840059    0.323332    11.00000    0.02905    0.03010 =
         0.02559    0.01062    0.01445    0.01552

SI1B  5    0.708736    0.480066    0.529768    11.00000    0.03392    0.02901 =
         0.02075    0.00963    0.01295    0.02017
C11B  1    0.823818    0.547506    0.595000    11.00000    0.03694    0.02676 =
         0.02540    0.01187    0.01409    0.01883
C12B  1    0.849413    0.591730    0.661893    11.00000    0.04094    0.03726 =
         0.02901    0.00934    0.01624    0.01975
AFIX  43
H12B  2    0.807569    0.587561    0.675087    11.00000   -1.20000
AFIX   0
C13B  1    0.935093    0.641775    0.709545    11.00000    0.04598    0.04306 =
         0.02962    0.00677    0.01079    0.01767
AFIX  43
H13B  2    0.951078    0.671302    0.754668    11.00000   -1.20000
AFIX   0
C14B  1    0.996806    0.648495    0.691240    11.00000    0.03471    0.04195 =
         0.04094    0.01615    0.00963    0.01568
AFIX  43
H14B  2    1.055170    0.682461    0.723835    11.00000   -1.20000
AFIX   0
C15B  1    0.973536    0.605684    0.625339    11.00000    0.03883    0.04072 =
         0.04778    0.02386    0.02273    0.02316
AFIX  43
H15B  2    1.015879    0.610313    0.612647    11.00000   -1.20000
AFIX   0
C16B  1    0.887740    0.555751    0.577659    11.00000    0.04045    0.03388 =
         0.03342    0.01643    0.01996    0.02223
AFIX  43
H16B  2    0.872297    0.526739    0.532522    11.00000   -1.20000
AFIX   0
C21B  1    0.636942    0.480367    0.565968    11.00000    0.03606    0.03325 =
         0.02212    0.00720    0.01248    0.02165
C22B  1    0.617096    0.538553    0.568152    11.00000    0.05046    0.03782 =
         0.03329    0.01184    0.02128    0.02961
AFIX  43
H22B  2    0.642599    0.579853    0.553159    11.00000   -1.20000
AFIX   0
C23B  1    0.560523    0.536895    0.591967    11.00000    0.05687    0.05160 =
         0.04005    0.01326    0.02423    0.04020
AFIX  43
H23B  2    0.547808    0.576950    0.592952    11.00000   -1.20000
AFIX   0
C24B  1    0.522889    0.477842    0.614071    11.00000    0.04347    0.05691 =
         0.03446    0.00912    0.02113    0.02992
AFIX  43
H24B  2    0.484449    0.477182    0.630341    11.00000   -1.20000
AFIX   0
C25B  1    0.541208    0.419358    0.612535    11.00000    0.05163    0.04422 =
         0.04148    0.01491    0.02863    0.02510
AFIX  43
H25B  2    0.515480    0.378443    0.627818    11.00000   -1.20000
AFIX   0
C26B  1    0.597620    0.420766    0.588443    11.00000    0.04917    0.03820 =
         0.03682    0.01472    0.02526    0.02740
AFIX  43
H26B  2    0.609611    0.380259    0.587277    11.00000   -1.20000
AFIX   0
C31B  1    0.686183    0.379114    0.501248    11.00000    0.03239    0.02987 =
         0.02171    0.00981    0.01476    0.01852
C32B  1    0.603707    0.322118    0.450211    11.00000    0.03263    0.03568 =
         0.02769    0.01280    0.01341    0.01995
AFIX  43
H32B  2    0.560784    0.335144    0.432788    11.00000   -1.20000
AFIX   0
C33B  1    0.583586    0.247293    0.424718    11.00000    0.03540    0.03107 =
         0.02706    0.00963    0.01212    0.01344
AFIX  43
H33B  2    0.527297    0.209534    0.390163    11.00000   -1.20000
AFIX   0
C34B  1    0.645630    0.227362    0.449617    11.00000    0.04514    0.02674 =
         0.03121    0.01177    0.02210    0.01889
AFIX  43
H34B  2    0.631974    0.176059    0.432006    11.00000   -1.20000
AFIX   0
C35B  1    0.727512    0.282566    0.500233    11.00000    0.03743    0.03206 =
         0.03465    0.01489    0.02152    0.02224
AFIX  43
H35B  2    0.770103    0.269118    0.517436    11.00000   -1.20000
AFIX   0
C36B  1    0.747452    0.357814    0.525935    11.00000    0.02938    0.03014 =
         0.02567    0.00942    0.01336    0.01624
AFIX  43
H36B  2    0.803696    0.395223    0.560842    11.00000   -1.20000
AFIX   0
PART 1
O1B   4    0.744201    0.622208    0.339880    21.00000    0.02368    0.03661 =
         0.03181    0.01962    0.01038    0.01037
O2B   4    0.609403    0.530799    0.310468    21.00000    0.02572    0.03773 =
         0.02542    0.01495    0.00906    0.00919
C1B   1    0.676744    0.504085    0.447999    21.00000    0.03032    0.02460 =
         0.02370    0.01054    0.01352    0.01497
AFIX  43
H1B   2    0.620300    0.469782    0.411631    21.00000   -1.20000
AFIX   0
C2B   1    0.724410    0.564505    0.434458    21.00000    0.02787    0.02767 =
         0.02379    0.00899    0.00897    0.01185
AFIX  43
H2B   2    0.779418    0.602700    0.470742    21.00000   -1.20000
AFIX   0
C3B   1    0.694709    0.599622    0.263829    21.00000    0.03532    0.03547 =
         0.02685    0.01689    0.01750    0.02001
C4B   1    0.602069    0.559867    0.251955    21.00000    0.02772    0.03519 =
         0.02272    0.01184    0.00743    0.01308
C5B   1    0.714803    0.544640    0.232081    21.00000    0.08638    0.07453 =
         0.06369    0.04000    0.05612    0.06131
AFIX 137
H5BA  2    0.697181    0.499171    0.246555    21.00000   -1.50000
H5BB  2    0.776065    0.570070    0.248185    21.00000   -1.50000
H5BC  2    0.684147    0.529145    0.180987    21.00000   -1.50000
AFIX   0
C6B   1    0.722406    0.670989    0.242561    21.00000    0.05357    0.03873 =
         0.03879    0.02375    0.02233    0.01772
AFIX 137
H6BA  2    0.685266    0.657705    0.192657    21.00000   -1.50000
H6BB  2    0.781222    0.691501    0.251519    21.00000   -1.50000
H6BC  2    0.718582    0.709763    0.269797    21.00000   -1.50000
AFIX   0
C7B   1    0.537940    0.492841    0.185360    21.00000    0.05472    0.04297 =
         0.02615    0.00834   -0.00050    0.01070
AFIX 137
H7BA  2    0.537549    0.509815    0.145259    21.00000   -1.50000
H7BB  2    0.481389    0.472230    0.181803    21.00000   -1.50000
H7BC  2    0.553136    0.452843    0.185665    21.00000   -1.50000
AFIX   0
C8B   1    0.571426    0.616617    0.259377    21.00000    0.04481    0.06533 =
         0.04732    0.02366    0.01930    0.03924
AFIX 137
H8BA  2    0.614900    0.660751    0.302029    21.00000   -1.50000
H8BB  2    0.518562    0.591208    0.262103    21.00000   -1.50000
H8BC  2    0.561233    0.634163    0.218741    21.00000   -1.50000
AFIX   0
B1B   3    0.692108    0.573519    0.361387    21.00000    0.02470    0.02559 =
         0.02566    0.01248    0.01246    0.01269
PART 2
O1B'  4    0.612817    0.459509    0.258060   -21.00000    0.05346    0.04374 =
         0.03995    0.01125    0.02174    0.02454
O2B'  4    0.698910    0.585164    0.333539   -21.00000    0.04631    0.03410 =
         0.05098    0.01735    0.02290    0.01913
C1B'  1    0.701252    0.526776    0.451452   -21.00000    0.02137    0.01624 =
         0.03776    0.01357    0.01654    0.00255
AFIX  43
H1B'  2    0.721806    0.580135    0.460242   -21.00000   -1.20000
AFIX   0
C2B'  1    0.667121    0.479971    0.389380   -21.00000    0.04027    0.04150 =
         0.03657    0.01232    0.01649    0.02246
AFIX  43
H2B'  2    0.648601    0.427199    0.382893   -21.00000   -1.20000
AFIX   0
C3B'  1    0.637049    0.503179    0.215909   -21.00000    0.04298    0.05451 =
         0.04656    0.01979    0.02369    0.02852
C4B'  1    0.664618    0.586014    0.260251   -21.00000    0.09027    0.05570 =
         0.05137    0.02880    0.03726    0.05228
C5B'  1    0.564211    0.472968    0.144360   -21.00000    0.04899    0.05909 =
         0.05378    0.02479    0.01713    0.02229
AFIX 137
H5BD  2    0.550264    0.421908    0.119908   -21.00000   -1.50000
H5BE  2    0.579646    0.507641    0.118385   -21.00000   -1.50000
H5BF  2    0.514794    0.469474    0.147705   -21.00000   -1.50000
AFIX   0
C6B'  1    0.708232    0.494685    0.211597   -21.00000    0.06471    0.07014 =
         0.06551    0.02737    0.03861    0.04686
AFIX 137
H6BD  2    0.760161    0.524185    0.256733   -21.00000   -1.50000
H6BE  2    0.718554    0.513979    0.175239   -21.00000   -1.50000
H6BF  2    0.691791    0.440423    0.200043   -21.00000   -1.50000
AFIX   0
C7B'  1    0.588077    0.599333    0.243784   -21.00000    0.09671    0.07637 =
         0.02915   -0.00057    0.01334    0.06385
AFIX 137
H7BD  2    0.540089    0.553540    0.240531   -21.00000   -1.50000
H7BE  2    0.571241    0.609313    0.199272   -21.00000   -1.50000
H7BF  2    0.604921    0.643496    0.281227   -21.00000   -1.50000
AFIX   0
C8B'  1    0.736126    0.650133    0.253268   -21.00000    0.09252    0.04650 =
         0.01740    0.00586    0.01980    0.03264
AFIX 137
H8BD  2    0.745784    0.700099    0.275586   -21.00000   -1.50000
H8BE  2    0.719564    0.642563    0.203665   -21.00000   -1.50000
H8BF  2    0.788469    0.648481    0.276117   -21.00000   -1.50000
AFIX   0
B1B'  3    0.655253    0.508915    0.322883   -21.00000    0.04713    0.02983 =
         0.04013    0.01108    0.02407    0.01122

PART 0
SI1C  5    0.355692    0.131567    0.523834    11.00000    0.02819    0.02576 =
         0.02214    0.00907    0.01206    0.01487
C11C  1    0.470164    0.195640    0.591335    11.00000    0.02880    0.02574 =
         0.02793    0.01244    0.01434    0.01176
C12C  1    0.494747    0.231339    0.660628    11.00000    0.03466    0.03885 =
         0.02805    0.01046    0.01665    0.01185
AFIX  43
H12C  2    0.452412    0.224113    0.674105    11.00000   -1.20000
AFIX   0
C13C  1    0.580086    0.277256    0.710205    11.00000    0.04012    0.04622 =
         0.02882    0.00791    0.01281    0.00816
AFIX  43
H13C  2    0.595678    0.300989    0.757108    11.00000   -1.20000
AFIX   0
C14C  1    0.642304    0.288299    0.691020    11.00000    0.02885    0.04397 =
         0.03866    0.01423    0.00975    0.00684
AFIX  43
H14C  2    0.700598    0.319403    0.724930    11.00000   -1.20000
AFIX   0
C15C  1    0.619883    0.254220    0.622699    11.00000    0.03236    0.04037 =
         0.04562    0.02118    0.02179    0.01701
AFIX  43
H15C  2    0.662655    0.262186    0.609595    11.00000   -1.20000
AFIX   0
C16C  1    0.534550    0.208273    0.573275    11.00000    0.03392    0.03250 =
         0.03204    0.01471    0.01914    0.01649
AFIX  43
H16C  2    0.519527    0.185001    0.526431    11.00000   -1.20000
AFIX   0
C21C  1    0.283486    0.133803    0.559004    11.00000    0.02762    0.03074 =
         0.02258    0.00508    0.00858    0.01626
C22C  1    0.267849    0.194694    0.562226    11.00000    0.04686    0.03623 =
         0.03146    0.00854    0.01574    0.02604
AFIX  43
H22C  2    0.294811    0.235285    0.547157    11.00000   -1.20000
AFIX   0
C23C  1    0.213371    0.196667    0.587186    11.00000    0.05559    0.05453 =
         0.03545    0.00539    0.01548    0.04206
AFIX  43
H23C  2    0.203353    0.238368    0.588952    11.00000   -1.20000
AFIX   0
C24C  1    0.173986    0.138292    0.609317    11.00000    0.03622    0.06293 =
         0.03331    0.00451    0.01603    0.02954
AFIX  43
H24C  2    0.136592    0.139629    0.626078    11.00000   -1.20000
AFIX   0
C25C  1    0.188759    0.077883    0.607180    11.00000    0.03493    0.04523 =
         0.03790    0.00717    0.02002    0.01610
AFIX  43
H25C  2    0.161859    0.037811    0.622761    11.00000   -1.20000
AFIX   0
C26C  1    0.243265    0.075650    0.582109    11.00000    0.03297    0.03300 =
         0.03539    0.00934    0.01827    0.01734
AFIX  43
H26C  2    0.253100    0.033835    0.580774    11.00000   -1.20000
AFIX   0
C31C  1    0.332097    0.030502    0.492903    11.00000    0.02980    0.02805 =
         0.02194    0.00988    0.01421    0.01569
C32C  1    0.249117   -0.027561    0.443990    11.00000    0.02960    0.03188 =
         0.02632    0.01068    0.01308    0.01641
AFIX  43
H32C  2    0.204808   -0.016001    0.429472    11.00000   -1.20000
AFIX   0
C33C  1    0.230458   -0.101669    0.416351    11.00000    0.03246    0.03047 =
         0.02592    0.00773    0.01284    0.01237
AFIX  43
H33C  2    0.173718   -0.140335    0.383562    11.00000   -1.20000
AFIX   0
C34C  1    0.294528   -0.119278    0.436551    11.00000    0.04424    0.02743 =
         0.02892    0.01145    0.02064    0.01963
AFIX  43
H34C  2    0.281853   -0.169782    0.417015    11.00000   -1.20000
AFIX   0
C35C  1    0.377169   -0.063171    0.485297    11.00000    0.03739    0.03413 =
         0.03411    0.01457    0.01887    0.02322
AFIX  43
H35C  2    0.421076   -0.075251    0.499533    11.00000   -1.20000
AFIX   0
C36C  1    0.395548    0.011196    0.513368    11.00000    0.02967    0.02917 =
         0.02799    0.00971    0.01304    0.01546
AFIX  43
H36C  2    0.452165    0.049329    0.546960    11.00000   -1.20000
AFIX   0
PART 1
O1C   4    0.407351    0.284416    0.343315    21.00000    0.02124    0.02988 =
         0.02524    0.01349    0.00916    0.00855
O2C   4    0.270581    0.190731    0.307158    21.00000    0.02323    0.03279 =
         0.03012    0.01471    0.00883    0.00745
C1C   1    0.329586    0.159180    0.443630    21.00000    0.02684    0.02350 =
         0.02579    0.00983    0.01289    0.01211
AFIX  43
H1C   2    0.274543    0.125076    0.405224    21.00000   -1.20000
AFIX   0
C2C   1    0.379304    0.221697    0.433427    21.00000    0.02848    0.02873 =
         0.02475    0.01023    0.01080    0.01125
AFIX  43
H2C   2    0.432830    0.259732    0.471639    21.00000   -1.20000
AFIX   0
C3C   1    0.362555    0.264192    0.267117    21.00000    0.02976    0.02862 =
         0.02237    0.01190    0.01213    0.01455
C4C   1    0.267884    0.222083    0.250271    21.00000    0.02635    0.03152 =
         0.02524    0.01174    0.00651    0.01268
C5C   1    0.387418    0.212287    0.237492    21.00000    0.06115    0.04537 =
         0.05033    0.02300    0.03758    0.03588
AFIX 137
H5CA  2    0.449400    0.238714    0.257650    21.00000   -1.50000
H5CB  2    0.361465    0.199581    0.186573    21.00000   -1.50000
H5CC  2    0.367450    0.165037    0.249116    21.00000   -1.50000
AFIX   0
C6C   1    0.392665    0.337544    0.248767    21.00000    0.04589    0.02768 =
         0.03233    0.01602    0.02109    0.01571
AFIX 137
H6CA  2    0.382757    0.373452    0.272814    21.00000   -1.50000
H6CB  2    0.361097    0.325334    0.198130    21.00000   -1.50000
H6CC  2    0.453510    0.361032    0.263555    21.00000   -1.50000
AFIX   0
C7C   1    0.234020    0.276399    0.254759    21.00000    0.03589    0.05377 =
         0.05511    0.02540    0.01834    0.02927
AFIX 137
H7CA  2    0.179011    0.248903    0.253772    21.00000   -1.50000
H7CB  2    0.226991    0.295311    0.214958    21.00000   -1.50000
H7CC  2    0.274322    0.319845    0.298429    21.00000   -1.50000
AFIX   0
C8C   1    0.208506    0.156001    0.181977    21.00000    0.04466    0.04173 =
         0.03176    0.00689   -0.00219    0.01034
AFIX 137
H8CA  2    0.225442    0.117160    0.183458    21.00000   -1.50000
H8CB  2    0.211384    0.174841    0.143380    21.00000   -1.50000
H8CC  2    0.150222    0.133192    0.174850    21.00000   -1.50000
AFIX   0
B1C   3    0.351649    0.233477    0.360853     0.89077    0.02617    0.02415 =
         0.02769    0.01192    0.01300    0.01085
PART 2
O1C'  4    0.280860    0.123823    0.255416   -21.00000    0.05275    0.03872 =
         0.03434    0.01207    0.02022    0.01784
O2C'  4    0.362636    0.250519    0.331957   -21.00000    0.04665    0.04304 =
         0.03420    0.01541    0.02391    0.02719
C1C'  1    0.356096    0.182120    0.449424   -21.00000    0.02472    0.01883 =
         0.02480    0.01494    0.01015    0.00373
AFIX  43
H1C'  2    0.377251    0.235773    0.461018   -21.00000   -1.20000
AFIX   0
C2C'  1    0.326578    0.139840    0.384144   -21.00000    0.04821    0.04181 =
         0.02895    0.01186    0.01472    0.01954
AFIX  43
H2C'  2    0.307936    0.086756    0.375105   -21.00000   -1.20000
AFIX   0
C3C'  1    0.305550    0.170913    0.215079   -21.00000    0.04019    0.02857 =
         0.03111    0.00550    0.01537    0.00949
C4C'  1    0.326240    0.250156    0.257436   -21.00000    0.04319    0.03319 =
         0.02667    0.00598    0.01227    0.01801
C5C'  1    0.231522    0.139627    0.141302   -21.00000    0.04819    0.04692 =
         0.02800    0.00386    0.01349    0.00575
AFIX 137
H5CD  2    0.178541    0.123496    0.143643   -21.00000   -1.50000
H5CE  2    0.227429    0.095549    0.113357   -21.00000   -1.50000
H5CF  2    0.241090    0.179759    0.119564   -21.00000   -1.50000
AFIX   0
C6C'  1    0.376434    0.168457    0.209983   -21.00000    0.06363    0.04933 =
         0.05149    0.01627    0.03349    0.03052
AFIX 137
H6CD  2    0.421698    0.181937    0.256936   -21.00000   -1.50000
H6CE  2    0.398444    0.205156    0.187661   -21.00000   -1.50000
H6CF  2    0.356509    0.116636    0.181948   -21.00000   -1.50000
AFIX   0
C7C'  1    0.251351    0.260873    0.243065   -21.00000    0.06101    0.06152 =
         0.03450    0.01776    0.01990    0.04213
AFIX 137
H7CD  2    0.208216    0.218014    0.247835   -21.00000   -1.50000
H7CE  2    0.227083    0.262447    0.195443   -21.00000   -1.50000
H7CF  2    0.270040    0.309130    0.276567   -21.00000   -1.50000
AFIX   0
C8C'  1    0.393577    0.314862    0.253288   -21.00000    0.07194    0.02476 =
         0.04461    0.01067    0.03835    0.02812
AFIX 137
H8CD  2    0.401013    0.363095    0.277169   -21.00000   -1.50000
H8CE  2    0.377750    0.309932    0.204135   -21.00000   -1.50000
H8CF  2    0.446920    0.314754    0.275791   -21.00000   -1.50000
AFIX   0
B1C'  3    0.320239    0.170972    0.321062   -21.00000    0.04119    0.04179 =
         0.03357    0.01363    0.02162    0.01661

PART 0
SI1D  5    0.976626    0.697676   -0.027619    11.00000    0.03139    0.02789 =
         0.02275    0.01031    0.01251    0.01737
O1D   4    0.926699    0.544903    0.153389    11.00000    0.02461    0.03789 =
         0.02978    0.01654    0.00738    0.00999
O2D   4    1.062652    0.638368    0.188365    11.00000    0.02642    0.03764 =
         0.02816    0.01418    0.00795    0.00763
C1D   1    1.002504    0.669154    0.052680    11.00000    0.03151    0.02990 =
         0.02521    0.01044    0.01200    0.01731
AFIX  43
H1D   2    1.057494    0.703185    0.091178    11.00000   -1.20000
AFIX   0
C2D   1    0.953320    0.606910    0.062651    11.00000    0.03326    0.03248 =
         0.02498    0.01006    0.00837    0.01411
AFIX  43
H2D   2    0.899921    0.568758    0.024375    11.00000   -1.20000
AFIX   0
C3D   1    0.971875    0.566383    0.229621    11.00000    0.03616    0.03556 =
         0.02889    0.01590    0.01675    0.01927
C4D   1    1.066026    0.607644    0.245672    11.00000    0.03016    0.03503 =
         0.02380    0.01105    0.00657    0.01409
C5D   1    0.943175    0.494840    0.250345    11.00000    0.05488    0.04131 =
         0.03686    0.02169    0.02249    0.01807
AFIX 137
H5DA  2    0.883075    0.472595    0.237971    11.00000   -1.50000
H5DB  2    0.977241    0.508399    0.300882    11.00000   -1.50000
H5DC  2    0.950683    0.457348    0.225558    11.00000   -1.50000
AFIX   0
C6D   1    0.948275    0.620032    0.258642    11.00000    0.08435    0.07623 =
         0.06771    0.03973    0.05469    0.06057
AFIX 137
H6DA  2    0.968468    0.666576    0.246036    11.00000   -1.50000
H6DB  2    0.974761    0.633834    0.309663    11.00000   -1.50000
H6DC  2    0.886379    0.594282    0.238941    11.00000   -1.50000
AFIX   0
C7D   1    1.098921    0.552634    0.240797    11.00000    0.04326    0.06612 =
         0.05068    0.02524    0.01779    0.03779
AFIX 137
H7DA  2    1.057957    0.509049    0.197301    11.00000   -1.50000
H7DB  2    1.106294    0.534013    0.280779    11.00000   -1.50000
H7DC  2    1.153633    0.579516    0.241181    11.00000   -1.50000
AFIX   0
C8D   1    1.126712    0.673817    0.313450    11.00000    0.05745    0.04199 =
         0.02956    0.00646   -0.00151    0.01249
AFIX 137
H8DA  2    1.184748    0.695072    0.320210    11.00000   -1.50000
H8DB  2    1.123546    0.655727    0.352327    11.00000   -1.50000
H8DC  2    1.111287    0.713663    0.311866    11.00000   -1.50000
AFIX   0
C11D  1    0.862276    0.630629   -0.094132    11.00000    0.03327    0.02977 =
         0.02727    0.01283    0.01273    0.01722
C12D  1    0.797765    0.618517   -0.076142    11.00000    0.03669    0.03678 =
         0.03380    0.01604    0.01691    0.01986
AFIX  43
H12D  2    0.812737    0.644517   -0.030086    11.00000   -1.20000
AFIX   0
C13D  1    0.712408    0.569140   -0.124579    11.00000    0.03673    0.04514 =
         0.04654    0.02351    0.01877    0.02070
AFIX  43
H13D  2    0.669621    0.562025   -0.111709    11.00000   -1.20000
AFIX   0
C14D  1    0.690158    0.530463   -0.191566    11.00000    0.03434    0.04762 =
         0.04158    0.01638    0.00635    0.01253
AFIX  43
H14D  2    0.631982    0.496617   -0.224719    11.00000   -1.20000
AFIX   0
C15D  1    0.752995    0.541091   -0.210483    11.00000    0.04822    0.05200 =
         0.02831    0.00811    0.01055    0.01853
AFIX  43
H15D  2    0.737663    0.514315   -0.256406    11.00000   -1.20000
AFIX   0
C16D  1    0.837928    0.590820   -0.162141    11.00000    0.03965    0.04074 =
         0.03026    0.01147    0.01464    0.01928
AFIX  43
H16D  2    0.880320    0.597944   -0.175518    11.00000   -1.20000
AFIX   0
C21D  1    0.997792    0.797896    0.002376    11.00000    0.03602    0.03074 =
         0.02351    0.01223    0.01693    0.01955
C22D  1    0.933610    0.816396   -0.019152    11.00000    0.03724    0.03370 =
         0.03125    0.01489    0.02016    0.02098
AFIX  43
H22D  2    0.877187    0.777779   -0.052686    11.00000   -1.20000
AFIX   0
C23D  1    0.951140    0.890558    0.007814    11.00000    0.04658    0.03943 =
         0.04177    0.02205    0.02874    0.02945
AFIX  43
H23D  2    0.906827    0.902099   -0.007162    11.00000   -1.20000
AFIX   0
C24D  1    1.033372    0.947401    0.056520    11.00000    0.05495    0.03035 =
         0.03380    0.01441    0.02779    0.02485
AFIX  43
H24D  2    1.045359    0.997847    0.075231    11.00000   -1.20000
AFIX   0
C25D  1    1.098350    0.930560    0.077999    11.00000    0.04419    0.03258 =
         0.02769    0.01008    0.01679    0.01766
AFIX  43
H25D  2    1.154830    0.969675    0.110894    11.00000   -1.20000
AFIX   0
C26D  1    1.080661    0.856746    0.051404    11.00000    0.03803    0.03544 =
         0.02808    0.01206    0.01471    0.02150
AFIX  43
H26D  2    1.125363    0.845714    0.066586    11.00000   -1.20000
AFIX   0
C31D  1    1.049827    0.698585   -0.062792    11.00000    0.03142    0.02998 =
         0.02316    0.00712    0.01000    0.01768
C32D  1    1.087412    0.757617   -0.086611    11.00000    0.04200    0.03291 =
         0.03807    0.01455    0.02255    0.02295
AFIX  43
H32D  2    1.074533    0.797578   -0.086148    11.00000   -1.20000
AFIX   0
C33D  1    1.143387    0.758746   -0.110984    11.00000    0.04436    0.04155 =
         0.04193    0.01407    0.02566    0.02044
AFIX  43
H33D  2    1.168015    0.799090   -0.127259    11.00000   -1.20000
AFIX   0
C34D  1    1.163182    0.701252   -0.111539    11.00000    0.04009    0.05477 =
         0.03429    0.00653    0.01841    0.02869
AFIX  43
H34D  2    1.201783    0.702285   -0.127750    11.00000   -1.20000
AFIX   0
C35D  1    1.126520    0.642129   -0.088368    11.00000    0.05255    0.04728 =
         0.03436    0.00782    0.01648    0.03684
AFIX  43
H35D  2    1.139796    0.602422   -0.088879    11.00000   -1.20000
AFIX   0
C36D  1    1.070397    0.640860   -0.064405    11.00000    0.04566    0.03130 =
         0.03134    0.00872    0.01578    0.02388
AFIX  43
H36D  2    1.045482    0.599949   -0.048794    11.00000   -1.20000
AFIX   0
B1D   3    0.981018    0.595146    0.135155    11.00000    0.02567    0.02635 =
         0.02656    0.01044    0.01009    0.01159

SI1E  5    0.613898    0.346558   -0.030867    11.00000    0.02587    0.02714 =
         0.01941    0.00854    0.01095    0.01531
C11E  1    0.642021    0.449105   -0.000623    11.00000    0.02731    0.02821 =
         0.02210    0.00998    0.01324    0.01586
C12E  1    0.726292    0.505061    0.048171    11.00000    0.02657    0.03234 =
         0.03027    0.01270    0.01322    0.01550
AFIX  43
H12E  2    0.768244    0.490671    0.063729    11.00000   -1.20000
AFIX   0
C13E  1    0.749335    0.580919    0.074031    11.00000    0.02993    0.02875 =
         0.03137    0.00927    0.01277    0.00987
AFIX  43
H13E  2    0.806623    0.617880    0.107182    11.00000   -1.20000
AFIX   0
C14E  1    0.689026    0.603009    0.051659    11.00000    0.04009    0.02637 =
         0.03536    0.01039    0.02059    0.01572
AFIX  43
H14E  2    0.704895    0.655004    0.069473    11.00000   -1.20000
AFIX   0
C15E  1    0.605512    0.549000    0.003224    11.00000    0.03476    0.03405 =
         0.03875    0.01444    0.01926    0.02192
AFIX  43
H15E  2    0.564069    0.563981   -0.012302    11.00000   -1.20000
AFIX   0
C16E  1    0.582349    0.472799   -0.022676    11.00000    0.02576    0.03160 =
         0.02883    0.00928    0.01145    0.01547
AFIX  43
H16E  2    0.524973    0.436216   -0.055936    11.00000   -1.20000
AFIX   0
C21E  1    0.685232    0.341802   -0.065937    11.00000    0.02672    0.03017 =
         0.02082    0.00617    0.01004    0.01577
C22E  1    0.728965    0.401440   -0.086152    11.00000    0.04172    0.03611 =
         0.03597    0.01319    0.02402    0.02282
AFIX  43
H22E  2    0.721617    0.444659   -0.082908    11.00000   -1.20000
AFIX   0
C23E  1    0.783310    0.398452   -0.111053    11.00000    0.04050    0.04262 =
         0.03988    0.01128    0.02613    0.01726
AFIX  43
H23E  2    0.812559    0.439435   -0.124680    11.00000   -1.20000
AFIX   0
C24E  1    0.794585    0.336188   -0.115894    11.00000    0.03165    0.05491 =
         0.03228    0.00436    0.01594    0.02448
AFIX  43
H24E  2    0.831818    0.334363   -0.132645    11.00000   -1.20000
AFIX   0
C25E  1    0.751673    0.276145   -0.096354    11.00000    0.04489    0.04708 =
         0.03494    0.00970    0.01840    0.03256
AFIX  43
H25E  2    0.759275    0.233083   -0.099968    11.00000   -1.20000
AFIX   0
C26E  1    0.697442    0.278915   -0.071438    11.00000    0.03839    0.03452 =
         0.03189    0.00939    0.01687    0.02219
AFIX  43
H26E  2    0.668366    0.237641   -0.058004    11.00000   -1.20000
AFIX   0
C31E  1    0.499339    0.282455   -0.099105    11.00000    0.02795    0.02757 =
         0.02411    0.01200    0.01351    0.01413
C32E  1    0.475689    0.238642   -0.165396    11.00000    0.03087    0.03877 =
         0.02698    0.00792    0.01525    0.01379
AFIX  43
H32E  2    0.518485    0.243448   -0.177537    11.00000   -1.20000
AFIX   0
C33E  1    0.390379    0.187944   -0.214123    11.00000    0.03600    0.04676 =
         0.02810    0.00268    0.01244    0.01241
AFIX  43
H33E  2    0.375513    0.158912   -0.259042    11.00000   -1.20000
AFIX   0
C34E  1    0.327615    0.180114   -0.196824    11.00000    0.02698    0.04469 =
         0.03792    0.01043    0.00952    0.01167
AFIX  43
H34E  2    0.269579    0.145319   -0.229776    11.00000   -1.20000
AFIX   0
C35E  1    0.349133    0.222858   -0.131595    11.00000    0.03036    0.04428 =
         0.04307    0.02057    0.02110    0.02060
AFIX  43
H35E  2    0.305881    0.217774   -0.119979    11.00000   -1.20000
AFIX   0
C36E  1    0.434225    0.273305   -0.083032    11.00000    0.03325    0.03305 =
         0.02931    0.01313    0.01763    0.01839
AFIX  43
H36E  2    0.448475    0.302045   -0.038225    11.00000   -1.20000
AFIX   0
PART 1
O1E   4    0.720621    0.375484    0.242851    21.00000    0.03993    0.02766 =
         0.02369    0.01183    0.01613    0.01218
O2E   4    0.635898    0.250488    0.170456    21.00000    0.03345    0.02872 =
         0.02005    0.00885    0.01168    0.01469
C1E   1    0.628871    0.311156    0.046631    21.00000    0.03456    0.03428 =
         0.02461    0.01586    0.01753    0.02120
AFIX  43
H1E   2    0.607381    0.257658    0.037670    21.00000   -1.20000
AFIX   0
C2E   1    0.666854    0.355071    0.112122    21.00000    0.03625    0.03128 =
         0.02673    0.01419    0.01737    0.01867
AFIX  43
H2E   2    0.691150    0.408852    0.121254    21.00000   -1.20000
AFIX   0
C3E   1    0.695691    0.329922    0.285280    21.00000    0.03365    0.02536 =
         0.01972    0.00954    0.01232    0.00994
C4E   1    0.667153    0.248131    0.242038    21.00000    0.03392    0.02927 =
         0.02192    0.01202    0.01294    0.01495
C5E   1    0.624200    0.337431    0.289135    21.00000    0.05258    0.04347 =
         0.03434    0.01497    0.02763    0.02730
AFIX 137
H5EA  2    0.643248    0.391835    0.307518    21.00000   -1.50000
H5EB  2    0.607968    0.310940    0.320113    21.00000   -1.50000
H5EC  2    0.575138    0.314376    0.242267    21.00000   -1.50000
AFIX   0
C6E   1    0.770752    0.362068    0.357879    21.00000    0.04524    0.03801 =
         0.02319    0.00983    0.00688    0.00751
AFIX 137
H6EA  2    0.819939    0.365465    0.354157    21.00000   -1.50000
H6EB  2    0.756259    0.328194    0.384713    21.00000   -1.50000
H6EC  2    0.784557    0.413316    0.381675    21.00000   -1.50000
AFIX   0
C7E   1    0.594689    0.183577    0.246528    21.00000    0.05009    0.02607 =
         0.03345    0.00846    0.02293    0.00983
AFIX 137
H7EA  2    0.544438    0.189048    0.227793    21.00000   -1.50000
H7EB  2    0.612095    0.186377    0.295463    21.00000   -1.50000
H7EC  2    0.581075    0.133919    0.219206    21.00000   -1.50000
AFIX   0
C8E   1    0.739503    0.232356    0.256473    21.00000    0.05365    0.05584 =
         0.03995    0.02262    0.02047    0.03813
AFIX 137
H8EA  2    0.719567    0.185658    0.220213    21.00000   -1.50000
H8EB  2    0.758865    0.225470    0.302289    21.00000   -1.50000
H8EC  2    0.786691    0.275776    0.256217    21.00000   -1.50000
AFIX   0
B1E   3    0.675144    0.325962    0.175747    21.00000    0.02877    0.03038 =
         0.02415    0.01125    0.01490    0.01563
PART 2
O1E'  4    0.586275    0.210513    0.159328   -21.00000    0.03068    0.05546 =
         0.02977    0.01443    0.00712    0.01640
O2E'  4    0.720524    0.301360    0.190205   -21.00000    0.02771    0.05065 =
         0.03729    0.02032    0.00777    0.01358
C1E'  1    0.640533    0.320993    0.041883   -21.00000    0.05156    0.04075 =
         0.04688    0.01476    0.03912    0.03426
AFIX  43
H1E'  2    0.698371    0.355526    0.075474   -21.00000   -1.20000
AFIX   0
C2E'  1    0.604513    0.267903    0.064590   -21.00000    0.03164    0.05313 =
         0.02985    0.01363    0.01533    0.02195
AFIX  43
H2E'  2    0.548391    0.228432    0.031315   -21.00000   -1.20000
AFIX   0
C3E'  1    0.638644    0.232959    0.237573   -21.00000    0.03815    0.03414 =
         0.02609    0.00729    0.01281    0.02154
C4E'  1    0.728115    0.273606    0.249262   -21.00000    0.03289    0.04086 =
         0.02722    0.00641    0.00659    0.01778
C5E'  1    0.609886    0.160081    0.255274   -21.00000    0.06070    0.04544 =
         0.04729    0.02089    0.02338    0.02207
AFIX 137
H5ED  2    0.548847    0.135521    0.239972   -21.00000   -1.50000
H5EE  2    0.641056    0.172133    0.305926   -21.00000   -1.50000
H5EF  2    0.621042    0.125164    0.231442   -21.00000   -1.50000
AFIX   0
C6E'  1    0.619439    0.291545    0.269098   -21.00000    0.13924    0.11083 =
         0.06110    0.04977    0.07239    0.10625
AFIX 137
H6ED  2    0.671415    0.332282    0.310422   -21.00000   -1.50000
H6EE  2    0.575701    0.265126    0.282514   -21.00000   -1.50000
H6EF  2    0.599141    0.314024    0.234159   -21.00000   -1.50000
AFIX   0
C7E'  1    0.757905    0.213371    0.238697   -21.00000    0.07458    0.08186 =
         0.04088    0.02524    0.03097    0.05927
AFIX 137
H7ED  2    0.709661    0.165777    0.201256   -21.00000   -1.50000
H7EE  2    0.778945    0.202419    0.282260   -21.00000   -1.50000
H7EF  2    0.803380    0.234969    0.226095   -21.00000   -1.50000
AFIX   0
C8E'  1    0.794443    0.337908    0.312150   -21.00000    0.05750    0.04320 =
         0.03363    0.00253   -0.00778    0.01490
AFIX 137
H8ED  2    0.849605    0.353341    0.314090   -21.00000   -1.50000
H8EE  2    0.794505    0.323033    0.353096   -21.00000   -1.50000
H8EF  2    0.784217    0.380972    0.311925   -21.00000   -1.50000
AFIX   0
B1E'  3    0.638681    0.258085    0.138587   -21.00000    0.02673    0.04073 =
         0.02862    0.00835    0.00855    0.01525

PART 0
SI1F  5    0.298116    0.027340   -0.024452    11.00000    0.04100    0.03332 =
         0.02121    0.01136    0.01550    0.02468
C11F  1    0.327551    0.129963    0.009043    11.00000    0.03755    0.03393 =
         0.02173    0.01155    0.01568    0.02246
C12F  1    0.412114    0.186982    0.055887    11.00000    0.03682    0.04133 =
         0.02528    0.01186    0.01402    0.02486
AFIX  43
H12F  2    0.455157    0.173803    0.069020    11.00000   -1.20000
AFIX   0
C13F  1    0.434013    0.262305    0.083389    11.00000    0.03556    0.03857 =
         0.02536    0.00819    0.01284    0.01759
AFIX  43
H13F  2    0.491645    0.300135    0.114765    11.00000   -1.20000
AFIX   0
C14F  1    0.371704    0.282348    0.065044    11.00000    0.04452    0.03038 =
         0.02778    0.00891    0.01823    0.01993
AFIX  43
H14F  2    0.386686    0.333805    0.084098    11.00000   -1.20000
AFIX   0
C15F  1    0.287594    0.227229    0.018899    11.00000    0.04089    0.03676 =
         0.03379    0.01339    0.01914    0.02566
AFIX  43
H15F  2    0.244868    0.240795    0.006364    11.00000   -1.20000
AFIX   0
C16F  1    0.266034    0.151818   -0.009010    11.00000    0.03423    0.03276 =
         0.02995    0.00995    0.01452    0.01915
AFIX  43
H16F  2    0.208410    0.114469   -0.040943    11.00000   -1.20000
AFIX   0
C21F  1    0.369605    0.020230   -0.057988    11.00000    0.03947    0.03693 =
         0.02126    0.00884    0.01174    0.02555
C22F  1    0.417763    0.079126   -0.076584    11.00000    0.04376    0.03978 =
         0.02971    0.01036    0.01714    0.02628
AFIX  43
H22F  2    0.414175    0.124350   -0.072602    11.00000   -1.20000
AFIX   0
C23F  1    0.470877    0.072166   -0.100857    11.00000    0.04380    0.05060 =
         0.03417    0.01122    0.02042    0.02550
AFIX  43
H23F  2    0.503351    0.112507   -0.113327    11.00000   -1.20000
AFIX   0
C24F  1    0.476357    0.006077   -0.106837    11.00000    0.04335    0.06122 =
         0.03139    0.00450    0.01525    0.03470
AFIX  43
H24F  2    0.513227    0.001637   -0.122775    11.00000   -1.20000
AFIX   0
C25F  1    0.428265   -0.053215   -0.089638    11.00000    0.05761    0.05027 =
         0.03374    0.00952    0.01832    0.04014
AFIX  43
H25F  2    0.431350   -0.098677   -0.094600    11.00000   -1.20000
AFIX   0
C26F  1    0.375492   -0.046298   -0.065129    11.00000    0.05221    0.04005 =
         0.03068    0.01017    0.01808    0.03065
AFIX  43
H26F  2    0.342981   -0.087050   -0.053048    11.00000   -1.20000
AFIX   0
C31F  1    0.184817   -0.031558   -0.094982    11.00000    0.04160    0.03134 =
         0.02787    0.01510    0.01967    0.02138
C32F  1    0.161593   -0.065272   -0.164223    11.00000    0.04090    0.04886 =
         0.02902    0.01210    0.01982    0.02005
AFIX  43
H32F  2    0.204603   -0.057347   -0.177013    11.00000   -1.20000
AFIX   0
C33F  1    0.076851   -0.110168   -0.214770    11.00000    0.04610    0.05668 =
         0.02806    0.00844    0.01704    0.01731
AFIX  43
H33F  2    0.062387   -0.132952   -0.261560    11.00000   -1.20000
AFIX   0
C34F  1    0.013508   -0.121817   -0.197260    11.00000    0.03832    0.04523 =
         0.03998    0.01686    0.01719    0.01663
AFIX  43
H34F  2   -0.044472   -0.152080   -0.232034    11.00000   -1.20000
AFIX   0
C35F  1    0.034687   -0.089306   -0.128938    11.00000    0.04428    0.04040 =
         0.04545    0.02278    0.02868    0.02323
AFIX  43
H35F  2   -0.008755   -0.097482   -0.116646    11.00000   -1.20000
AFIX   0
C36F  1    0.119402   -0.044764   -0.078409    11.00000    0.04773    0.03468 =
         0.03344    0.01677    0.02598    0.02320
AFIX  43
H36F  2    0.133338   -0.022764   -0.031603    11.00000   -1.20000
AFIX   0
PART 1
O1F   4    0.385830    0.043896    0.244652    21.00000    0.04082    0.02668 =
         0.02479    0.01118    0.01778    0.01270
O2F   4    0.306347   -0.080448    0.170884    21.00000    0.03369    0.02945 =
         0.02103    0.00954    0.01316    0.01662
C1F   1    0.304183   -0.014454    0.048836    21.00000    0.03884    0.03217 =
         0.02631    0.01306    0.01603    0.02136
AFIX  43
H1F   2    0.281631   -0.068275    0.037698    21.00000   -1.20000
AFIX   0
C2F   1    0.338298    0.027359    0.115156    21.00000    0.03980    0.03154 =
         0.02910    0.01428    0.01920    0.02057
AFIX  43
H2F   2    0.361402    0.081187    0.125592    21.00000   -1.20000
AFIX   0
C3F   1    0.361576   -0.003799    0.285695    21.00000    0.03402    0.02510 =
         0.02260    0.00950    0.01432    0.00990
C4F   1    0.337495   -0.083603    0.242111    21.00000    0.03081    0.02855 =
         0.02166    0.01040    0.01254    0.01433
C5F   1    0.286812   -0.001621    0.288157    21.00000    0.05556    0.03806 =
         0.04141    0.01466    0.03399    0.02494
AFIX 137
H5FA  2    0.302078    0.051842    0.305512    21.00000   -1.50000
H5FB  2    0.272155   -0.028520    0.319469    21.00000   -1.50000
H5FC  2    0.237908   -0.026778    0.241080    21.00000   -1.50000
AFIX   0
C6F   1    0.436412    0.029324    0.358874    21.00000    0.04795    0.03534 =
         0.02213    0.00783    0.00797    0.00527
AFIX 137
H6FA  2    0.487497    0.038021    0.355678    21.00000   -1.50000
H6FB  2    0.424170   -0.006814    0.384333    21.00000   -1.50000
H6FC  2    0.445783    0.078106    0.383757    21.00000   -1.50000
AFIX   0
C7F   1    0.413376   -0.094530    0.257895    21.00000    0.04589    0.05066 =
         0.04308    0.02262    0.01988    0.03305
AFIX 137
H7FA  2    0.396297   -0.140288    0.222097    21.00000   -1.50000
H7FB  2    0.433522   -0.100889    0.303893    21.00000   -1.50000
H7FC  2    0.459117   -0.049441    0.257848    21.00000   -1.50000
AFIX   0
C8F   1    0.266985   -0.150981    0.245839    21.00000    0.04717    0.02450 =
         0.03333    0.00946    0.02337    0.01146
AFIX 137
H8FA  2    0.214583   -0.148988    0.225552    21.00000   -1.50000
H8FB  2    0.283796   -0.147945    0.294768    21.00000   -1.50000
H8FC  2    0.257304   -0.199270    0.219590    21.00000   -1.50000
AFIX   0
B1F   3    0.343610   -0.004407    0.177211    21.00000    0.03063    0.02920 =
         0.02483    0.01146    0.01473    0.01625
PART 2
O1F'  4    0.259471   -0.115604    0.157287   -21.00000    0.01928    0.03394 =
         0.02805    0.01114    0.00535    0.00693
O2F'  4    0.398125   -0.021641    0.196590   -21.00000    0.01979    0.04201 =
         0.03734    0.01508    0.00560    0.00819
C1F'  1    0.334973    0.008258    0.059566   -21.00000    0.03206    0.02714 =
         0.03404    0.01003    0.01698    0.01722
AFIX  43
H1F'  2    0.390074    0.044699    0.096834   -21.00000   -1.20000
AFIX   0
C2F'  1    0.288445   -0.052893    0.069405   -21.00000    0.03453    0.03161 =
         0.02947    0.01093    0.01163    0.01108
AFIX  43
H2F'  2    0.235552   -0.091604    0.030966   -21.00000   -1.20000
AFIX   0
C3F'  1    0.304647   -0.096405    0.234801   -21.00000    0.03024    0.03512 =
         0.02707    0.01262    0.01132    0.01689
C4F'  1    0.398631   -0.052736    0.252816   -21.00000    0.02586    0.04124 =
         0.03105    0.01099    0.00336    0.01534
C5F'  1    0.273842   -0.170728    0.250498   -21.00000    0.04205    0.04176 =
         0.04459    0.02493    0.03033    0.02719
AFIX 137
H5FD  2    0.212377   -0.195576    0.233238   -21.00000   -1.50000
H5FE  2    0.302782   -0.159985    0.301111   -21.00000   -1.50000
H5FF  2    0.286396   -0.204812    0.227321   -21.00000   -1.50000
AFIX   0
C6F'  1    0.277553   -0.044044    0.262007   -21.00000    0.06749    0.05562 =
         0.04643    0.02500    0.03432    0.04504
AFIX 137
H6FD  2    0.254311   -0.024530    0.225422   -21.00000   -1.50000
H6FE  2    0.326972   -0.000881    0.303208   -21.00000   -1.50000
H6FF  2    0.234075   -0.073289    0.274762   -21.00000   -1.50000
AFIX   0
C7F'  1    0.432169   -0.109467    0.246977   -21.00000    0.05083    0.06662 =
         0.07491    0.02959    0.02589    0.04180
AFIX 137
H7FD  2    0.445542   -0.124085    0.289215   -21.00000   -1.50000
H7FE  2    0.483520   -0.084257    0.242071   -21.00000   -1.50000
H7FF  2    0.388369   -0.155454    0.206002   -21.00000   -1.50000
AFIX   0
C8F'  1    0.459080    0.011628    0.320662   -21.00000    0.05616    0.04248 =
         0.03895    0.00914   -0.00363    0.01015
AFIX 137
H8FD  2    0.441972    0.050280    0.321399   -21.00000   -1.50000
H8FE  2    0.516554    0.034997    0.325908   -21.00000   -1.50000
H8FF  2    0.458408   -0.008128    0.359230   -21.00000   -1.50000
AFIX   0
B1F'  3    0.315988   -0.065075    0.141520   -21.00000    0.02246    0.02698 =
         0.02909    0.00939    0.00692    0.00818
HKLF 4




REM  mk-97_auto_a.res in P-1
REM wR2 = 0.1430, GooF = S = 1.070, Restrained GooF = 1.065 for all data
REM R1 = 0.0436 for 21060 Fo > 4sig(Fo) and 0.0564 for all 28031 data
REM 2059 parameters refined using 354 restraints

END

WGHT      0.0716      1.1137

REM Highest difference peak  0.338,  deepest hole -0.367,  1-sigma level  0.040
Q1    1   0.6569  0.3438 -0.0538  11.00000  0.05    0.34
Q2    1   0.9983  0.8177  0.5469  11.00000  0.05    0.31
Q3    1   0.9830  0.6766  0.0210  11.00000  0.05    0.30
Q4    1   0.3572  0.1592  0.4792  11.00000  0.05    0.30
Q5    1   1.1230  0.8421  0.5783  11.00000  0.05    0.28
Q6    1   0.3417  0.0238 -0.0449  11.00000  0.05    0.28
Q7    1   0.6986  0.4191  0.5104  11.00000  0.05    0.28
Q8    1   0.6236  0.3997 -0.0156  11.00000  0.05    0.27
Q9    1   0.6609  0.4754  0.5446  11.00000  0.05    0.27
Q10   1   0.3454  0.0728  0.4991  11.00000  0.05    0.26
Q11   1   0.9402  0.7802  0.5635  11.00000  0.05    0.25
Q12   1   0.8327  0.6202 -0.0807  11.00000  0.05    0.25
Q13   1   0.9944  0.8247  0.3610  11.00000  0.05    0.25
Q14   1   1.0380  0.7578  0.5104  11.00000  0.05    0.24
Q15   1   0.9371  0.8217  0.1800  11.00000  0.05    0.24
Q16   1   0.9918  0.7635 -0.0029  11.00000  0.05    0.24
Q17   1   0.5023  0.2018  0.5826  11.00000  0.05    0.24
Q18   1   0.3156  0.0853 -0.0010  11.00000  0.05    0.24
Q19   1   0.6665  0.3394  0.1374  11.00000  0.05    0.24
Q20   1   0.7797  0.5166  0.5744  11.00000  0.05    0.24
Q21   1   0.2997  0.1213  0.5423  11.00000  0.05    0.23
Q22   1   0.7179  0.3810 -0.0673  11.00000  0.05    0.23
Q23   1   0.9024  0.6554 -0.0738  11.00000  0.05    0.23
Q24   1   0.9646  0.5998  0.0997  11.00000  0.05    0.23
Q25   1   0.7001  0.3209 -0.0598  11.00000  0.05    0.23
Q26   1   0.6178  0.4610 -0.0110  11.00000  0.05    0.23
Q27   1   0.2371  0.0004 -0.0633  11.00000  0.05    0.23
Q28   1   1.0392  0.8367  0.4818  11.00000  0.05    0.22
Q29   1   1.0631  0.6666 -0.0612  11.00000  0.05    0.22
Q30   1   0.2968  0.0031  0.0218  11.00000  0.05    0.22
;
_shelx_res_checksum              36553

_shelx_hkl_file                  
;
   0   0  -1 19.0132 6.92330  35
   0   0  -1 25.1797 8.04830  39
   0   0  -2 38640.9 343.613  39
   0   0  -2 38531.2 326.153  35
   0   0  -2 37890.7 226.251   1
   0   0   2 37573.5 318.546   5
   0   0   2 38084.3 285.487  10
   0   0  -3 52.5297 24.2449  39
   0   0  -3 15.9470 11.7089  35
   0   0   3 42.6241 20.0054   5
   0   0  -3 12.6322 9.53603   1
   0   0   3 38.8507 15.5274  10
   0   0  -4 80766.1 676.613  35
   0   0  -4 79838.2 712.658  39
   0   0   4 75600.7 576.714  10
   0   0   4 77070.9 651.276   5
   0   0  -4 74539.5 450.505   1
   0   0  -5 39.7913 31.0605  35
   0   0   5 86.1142 33.8320   5
   0   0  -5 56.9378 19.1257   1
   0   0   5 81.1569 27.4022  10
   0   0  -6 214176. 1371.73  35
   0   0   6 209305. 1179.62  10
   0   0  -7 25.8011 33.6316  35
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   2  -8  -9 3.55001 21.4551   1
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   2  -8  -8 16101.9 578.410   1
   2  -8  -7 94.9878 59.0029  32
   2  -8  -7 146.493 67.1242   1
   2  -8  -6 13951.3 506.572  32
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   2  -8  -6 12808.7 486.333   1
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   2  -8  -5 19.1756 32.6034  32
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   2  -8  -5 67.5225 45.8953   1
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   2  -8  -4 164594. 1576.54  32
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   2  -8  -4 163181. 1634.44   1
   2  -8  -3 17.6401 25.8481  32
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   2  -8  -3 37.1233 44.8392   1
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   2  -8  -2 60810.5 895.020  32
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   2  -8   2 160621. 1334.93  32
   2  -8   2 157762. 1342.76   1
   2  -8   2 164395. 1027.61  10
   2  -8   2 167809. 1054.73   2
   2  -8   2 157252. 549.578   3
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   2  -8   6 67251.6 890.828  10
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   2  -8  15-50.1514 22.9599   5
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   2  -8  16 34913.6 1068.83   2
   2  -8  16 34144.4 1009.04   5
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   2  -7  -5 204.059 60.4569   1
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   3  -6  -4 161638. 1306.20   1
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   3  -6   6 103971. 811.734   1
   3  -6   6 104969. 1113.51  10
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   3  -3   3 202182. 1085.96   5
   3  -3   3 188129. 1161.07   2
   3  -3   3 193802. 1163.64  10
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   4  -1  -4 626.494 55.0490   8
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   4  -1   3 36820.9 522.514   9
   4  -1   3 37407.0 587.947   5
   4  -1   3 36863.1 541.696  10
   4  -1   3 36275.1 526.590   2
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   4  -1   4-1.42646 19.6154   5
   4  -1   4-8.06761 13.9350  10
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   4  -1   5 12347.7 387.587   5
   4  -1   5 12123.3 347.083   2
   4  -1   5 11909.2 343.247  10
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   4  -1   6 3.69266 15.5886   2
   4  -1   6 25.5534 31.2662   5
   4  -1   6 20.5309 20.3406  10
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   4  -1   7 269119. 2074.40   5
   4  -1   7 269284. 1882.10   2
   4  -1   7 264742. 1816.48  10
  -4   1  -8-3.33881 37.4300  35
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   4  11  -2 78.0575 47.8646   7
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   5  -8   4 11669.8 391.495   2
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   5  -8   5 82.8055 46.9942  10
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   5  -8   6 108034. 1069.86   5
   5  -8   6 112973. 1071.03   1
   5  -8   6 110374. 1304.59  10
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   5   1   3 118968. 1178.12   9
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   6  -6   8 77327.7 1246.32   2
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   6   1   4 489.033 91.9744   9
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   6  11  -8 369.555 108.848   8
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   7  -9  11 41.7871 58.9030  10
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   7  -9  17 16.3314 16.5151  20
   7  -9  18 910.558 63.7741  23
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   7  -4  -4 114192. 1073.81  34
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   7   9 -11 674.301 139.546   8
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   7  10 -25 375.942 33.4877  30
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   7  10 -24 16.9463 9.62726  30
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   7  10 -23 4035.47 130.494  30
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   7  10 -22 145.582 30.2216  30
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   7  10 -21 66.0378 20.3260  30
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   7  10 -20 266.899 42.4496  30
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   7  10 -18 80.0423 22.1409  30
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   7  10 -14 381.846 108.912  34
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   7  10 -14 399.490 106.822   8
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   7  10 -13 2528.74 272.275  34
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   7  10 -12 1100.32 185.517   8
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   7  10 -11 8448.83 492.234   8
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   7  10 -10 822.182 168.971   8
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   7  10  -9 2026.13 243.803   8
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   7  10  -8 209.965 89.0191   8
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   7  10  -7 3032.64 294.515   8
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   7  10  -6 252.897 82.5761   8
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   7  10  -5 1123.02 178.823   8
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   7  10  -5 1053.63 175.557  11
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   7  10  -4 106.672 64.8536   8
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   7  10  -4 77.1414 54.8790  11
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   7  10  -3 594.731 131.099   8
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   7  10  -2 111.149 54.4393   8
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   7  10  -2 164.323 72.4901  11
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  -7 -10  -8 14.5792 14.3358  29
  -7 -10  -8 38.7250 16.7866  28
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  -7 -10 -10 7.74529 8.94240  29
   7  11 -25 2450.08 73.4731  30
  -7 -11  25 2651.89 77.4360  21
   7  11 -24 154.580 24.1704  30
  -7 -11  24 159.755 25.1602  21
   7  11 -23 9323.48 181.171  30
  -7 -11  23 9494.08 198.310  23
  -7 -11  23 9344.58 184.755  21
  -7 -11  23 8809.30 159.218  13
  -7 -11  22 21.1737 17.8378  27
   7  11 -22 10.5618 15.6961  30
  -7 -11  22 3.84402 12.0564  23
  -7 -11  22 34.5424 18.0803  21
  -7 -11  22 1.72396 10.5582  13
  -7 -11  21 2948.86 117.246  27
   7  11 -21 2966.72 114.457  30
  -7 -11  21 2831.38 122.832  23
  -7 -11  21 2940.64 117.382  21
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   7  11 -20 42.8478 17.5092  30
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  -7 -11  20-3.18410 13.1584  21
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   7  11 -19 1319.97 80.2107  30
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  -7 -11  19 1413.19 84.2615  13
  -7 -11  19 1491.85 90.3277  21
  -7 -11  18 275.204 48.2954  27
  -7 -11  18 351.912 52.2636  23
  -7 -11  18 405.209 50.3354  13
  -7 -11  18 337.795 50.9890  21
  -7 -11  17 285.296 43.2346  27
  -7 -11  17 191.415 36.5662  23
  -7 -11  17 247.063 41.8075  21
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  -7 -11  16 125.021 34.5919  27
  -7 -11  16 187.762 39.3101  23
  -7 -11  16 203.607 40.9434  21
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  -7 -11  15 8779.27 220.479  31
  -7 -11  15 8546.02 232.469  27
  -7 -11  15 8051.24 216.796  21
  -7 -11  15 8239.81 217.558  15
  -7 -11  15 8050.47 214.840  13
  -7 -11  14 305.413 48.4827  31
  -7 -11  14 234.329 48.8903  27
  -7 -11  14 476.501 57.4846  15
  -7 -11  14 421.015 48.3351  14
  -7 -11  14 269.198 47.1028  21
  -7 -11  14 438.937 54.5435  13
  -7 -11  13 1968.10 109.455  31
  -7 -11  13 1886.12 109.184  27
  -7 -11  13 1926.64 98.9678  14
  -7 -11  13 1867.25 105.271  21
  -7 -11  13 1843.04 103.137  13
  -7 -11  12 65.0435 29.3287  31
  -7 -11  12 3.97965 21.7925  27
  -7 -11  12 14.3244 15.3465  13
  -7 -11  12 19.5289 17.4083  14
  -7 -11  12 25.1644 17.4173  21
  -7 -11  11 14946.4 311.289  31
  -7 -11  11 15094.0 308.860  27
   7  11 -11 15049.2 680.738   8
  -7 -11  11 14088.7 273.653  14
  -7 -11  11 14609.1 290.463  21
  -7 -11  11 14306.7 284.160  13
  -7 -11  10 25.9702 21.1513  31
  -7 -11  10 73.0665 30.4027  27
   7  11 -10 105.220 69.4100   8
  -7 -11  10 77.0422 25.2724  14
  -7 -11  10 49.4850 26.9045  13
  -7 -11  10 0.39639 16.6474  21
  -7 -11   9 352.258 52.5968  31
  -7 -11   9 396.382 52.3346  27
   7  11  -9 365.989 119.150   8
  -7 -11   9 386.159 46.8430  14
  -7 -11   9 380.615 47.8015  21
  -7 -11   9 407.962 48.7097  13
  -7 -11   8 45.5136 27.1335  31
  -7 -11   8 27.7669 14.1987  27
  -7 -11   8 64.0040 23.5342  14
  -7 -11   8 47.6009 22.4849  21
  -7 -11   8 77.4590 20.5243  13
  -7 -11   7 10097.5 259.695  31
  -7 -11   7 10086.6 251.796  27
  -7 -11   7 9839.82 231.509  28
   7  11  -7 9698.02 546.667   8
  -7 -11   7 9747.07 232.425  14
  -7 -11   7 9866.42 237.993  21
  -7 -11   7 9607.57 225.835  13
  -7 -11   6 76.0348 30.8474  31
  -7 -11   6 113.209 34.2748  27
  -7 -11   6 134.823 34.2371  28
   7  11  -6 98.0137 40.6917   8
  -7 -11   6 163.360 35.3609  14
  -7 -11   6 90.8322 30.4810  21
  -7 -11   6 161.747 33.2564  13
   7  11  -6 209.590 89.7458  11
  -7 -11   5 11037.2 270.956  31
  -7 -11   5 11255.9 259.523  28
  -7 -11   5 11082.4 265.490  27
   7  11  -5 11254.3 588.713   8
  -7 -11   5 11060.5 247.311  14
  -7 -11   5 10977.2 252.297  21
   7  11  -5 11617.6 593.239  11
  -7 -11   4 242.529 46.0745  31
  -7 -11   4 194.105 42.2941  27
  -7 -11   4 229.167 45.0217  28
  -7 -11   4 327.357 48.3086  14
  -7 -11   4 261.748 45.7273  21
  -7 -11   3 10902.0 268.683  31
  -7 -11   3 10991.6 250.670  29
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   8  -9 -11 16.9831 19.0973   1
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   8  -9 -10 1367.31 165.550  32
   8  -9 -10 1558.14 185.768   1
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   8  -9  -9 22.0544 24.3079  32
   8  -9  -9 58.2922 44.6543   1
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   8  -9  -8 120.992 43.9872  32
   8  -9  -8 173.458 61.3399   1
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   8  -9  -7 0.90854 14.0229  32
   8  -9  -7 15.5592 20.3646   1
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   8  -9  -6 856.450 108.123  32
   8  -9  -6 958.473 135.096   1
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   8  -9  -5 115.856 39.8466  34
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   8  -9  -5 80.2140 36.2531  32
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   8  -9  -5 132.598 64.2464   1
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   8  -9  -4 6929.35 279.500  34
   8  -9  -4 7018.29 258.515  32
   8  -9  -4 7706.72 370.416   1
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   8  -9  -3-12.2150 13.6976  34
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   8  -9  -3 37.9680 40.1397   1
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   8  -9  -2 53.8470 37.7659  34
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   8  -9  -2 42.7990 30.2047   1
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   8  -9  -1 55.0727 35.7594  34
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   8  -9   0 2918.34 220.167   1
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   8  -9   0 2793.72 203.329  10
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   8  -9   1 88.6239 43.8658  10
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   8  -9   3 2.39875 25.6536   2
   8  -9   3-30.7575 19.9732   5
   8  -9   3 6.52973 22.8791  10
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   8  -9   4 630.642 92.9941   5
   8  -9   4 779.314 115.008   1
   8  -9   4 725.509 123.425   2
   8  -9   4 765.953 122.451  10
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   8  -9   5 34.1153 36.5556   1
   8  -9   5 88.0785 44.3243   5
   8  -9   5 105.869 48.9701   2
   8  -9   5 93.9147 49.2368  10
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   8  -9   6 737.579 113.562   1
   8  -9   6 785.057 112.877   5
   8  -9   6 639.239 126.822   2
   8  -9   6 791.380 136.520  10
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   8  -9   7 69.2040 48.1361   2
   8  -9   7-0.39329 24.6174   5
   8  -9   7 17.2343 24.4910  10
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   8  -9   8 4353.85 297.146   5
   8  -9   8 3921.29 326.048   2
   8  -9   8 4039.58 323.939  10
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   8  -9   9-13.7288 26.5352   2
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   8  -9   9 57.3360 34.9384  10
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   8  -9  10 78.7565 55.4055   2
   8  -9  10 26.0068 15.2949  20
   8  -9  10 46.9472 39.2805   5
   8  -9  10 22.6128 10.2900  18
   8  -9  10 137.688 78.6007  10
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   8  -9  11 62.2871 19.4090  23
   8  -9  11-59.3071 48.6059   2
   8  -9  11 7.75257 30.7021   5
   8  -9  11 36.8241 16.8838  20
   8  -9  11 52.2035 53.7259  10
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   8  -9  12 535.418 61.2837  20
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   8  -9  14-7.23603 16.9464  23
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   8  -9  14 13.7368 15.1386  20
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   8  -9  15 58.7687 20.0594  23
   8  -9  15 93.8129 28.6632  20
   8  -9  16 1134.78 76.6223  23
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   8  -9  16 1136.99 80.2080  20
   8  -9  17 131.743 27.5473  23
   8  -9  17 119.305 26.8439  20
   8  -9  18 7.74443 12.0243  20
   8  -9  19 9.76858 8.65091  20
   8  -9  20 361.509 28.9879  20
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   8  -8 -23 33.4000 12.8439  26
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   8  -8 -22 261.915 32.4244  26
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   8  -8 -21 25.8324 14.3967  26
   8  -8 -21 16.4809 14.4062  16
   8  -8 -20 4180.15 148.047  26
   8  -8 -20 4497.26 146.777  16
   8  -8 -19 537.129 64.4003  26
   8  -8 -19 599.465 65.7783  16
   8  -8 -18 1687.20 101.294  26
   8  -8 -18 1618.22 97.5495  16
   8  -8 -17 32.4278 18.0232  26
   8  -8 -17 13.0954 13.3871  16
   8  -8 -16 23484.8 382.224  26
   8  -8 -16 23288.3 376.337  16
   8  -8 -15 284.553 51.7080  26
   8  -8 -15 452.181 112.396  32
   8  -8 -15 312.449 52.6851  16
   8  -8 -14 59.3866 22.5963  26
   8  -8 -14 41.3507 18.7290  16
   8  -8 -14 32.5010 13.7295  17
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   8  -8 -13 312.510 48.4373  26
   8  -8 -13 325.973 92.8938  32
   8  -8 -13 441.855 55.9590  16
  -8   8  12 5806.18 393.564  33
   8  -8 -12 5788.46 351.716  32
   8  -8 -12 5574.06 166.583  16
  -8   8  11 40.5674 27.0765  33
   8  -8 -11 86.2632 51.4854   1
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   8  -8 -10 18474.7 568.824  32
   8  -8 -10 18871.0 596.243   1
  -8   8   9 429.892 114.398  33
   8  -8  -9 323.905 78.8340  32
   8  -8  -9 599.413 115.497   1
  -8   8   8 35256.8 848.068  33
   8  -8  -8 36481.2 691.144  32
   8  -8  -8 35881.7 799.346   1
  -8   8   7 3.21198 31.1518  37
   8  -8  -7 24.2622 20.5696  34
  -8   8   7 51.9600 42.2570  33
   8  -8  -7 49.1448 31.8382  32
  -8   8   7 35.3756 30.5802   4
  -8   8   7 46.3449 21.2748   3
   8  -8  -7 32.9986 27.3553   1
   8  -8  -6 317.907 59.7910  34
  -8   8   6 408.979 89.7090  33
   8  -8  -6 557.281 74.0006  32
  -8   8   6 323.315 77.3047  37
  -8   8   6 389.418 65.5524   4
  -8   8   6 332.850 55.3375   3
   8  -8  -6 370.897 74.2468   1
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   8  -8  -5 67.4203 31.1312  34
   8  -8  -5 12.7231 17.0697  32
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   8  -8  -5 36.7138 41.4925   1
  -8   8   5 3.93974 15.3229   3
  -8   8   4 104990. 1307.21  39
   8  -8  -4 105675. 1066.84  34
  -8   8   4 106059. 1272.08  37
   8  -8  -4 102628. 858.739  32
  -8   8   4 106330. 937.679   3
   8  -8  -4 104883. 1275.93   1
  -8   8   4 107786. 1004.68   4
  -8   8   3 116.916 48.2915  37
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   8  -8  -3 113.408 44.6506  34
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   8  -8  -3 116.588 47.5101   1
   8  -8  -2 248.735 56.8997  34
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   8  -8  -1-7.13340 31.2351   1
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   8  -8   0 4083.26 232.611  34
   8  -8   0 3956.46 242.853   1
   8  -8   0 4285.29 178.627   5
  -8   8   0 4093.89 204.547   4
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   8  -8   1 9.49842 19.1013  34
   8  -8   1 34.6130 28.0304   1
   8  -8   1-27.5071 30.5705   2
   8  -8   1 24.8016 25.9540   5
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   8  -8   1-21.6152 31.6506  10
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   8  -8   2 6962.13 262.351   5
   8  -8   2 7165.19 338.733   2
   8  -8   2 7189.09 333.428  10
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   8  -8   3 92.1599 53.3273   2
   8  -8   3 98.6141 43.1148   5
   8  -8   3 136.052 55.6208  10
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   8  -8   4 546.487 87.1593   5
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   8  -8   4 593.466 102.126  10
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   8  -8   5 19.6337 31.0828   2
   8  -8   5 41.4225 27.8718   5
   8  -8   5 37.9976 46.8622  10
  -8   8  -6 120032. 1721.51  39
  -8   8  -6 118423. 1576.09  35
   8  -8   6 123373. 1384.42   1
   8  -8   6 120914. 1412.32   5
   8  -8   6 123239. 1608.36   2
   8  -8   6 115835. 1564.44  10
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   8  -8   7-0.52362 39.2216   2
   8  -8   7 37.6491 37.7124   5
   8  -8   7 32.6658 44.1948  10
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   8  -8   8 49651.2 1010.19   5
   8  -8   8 48963.3 1112.27   2
   8  -8   8 49259.6 1090.71  10
  -8   8  -9 30.2589 47.0845  39
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   8  -8   9 54.3263 49.8061   2
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   8  -8   9 55.6562 35.7692   5
   8  -8   9-2.05143 14.3063  18
   8  -8   9-82.3509 50.6032  10
   8  -8  10 1620.17 87.9547  23
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   8  -8  10 1685.53 206.523   5
   8  -8  10 1726.79 98.2789  20
   8  -8  10 1493.42 81.2167  18
   8  -8  10 1437.06 206.320   2
   8  -8  10 1609.35 212.243  10
   8  -8  11 584.657 59.8520  23
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   8  -8  11 673.517 147.953   2
   8  -8  11 684.660 69.3685  20
   8  -8  11 811.601 158.216   5
   8  -8  11 738.633 160.945  10
   8  -8  12 2155.58 108.624  23
   8  -8  12 2351.25 264.378   5
   8  -8  12 2323.66 118.093  20
   8  -8  12 1937.59 245.174   2
   8  -8  13 38.2004 21.5432  23
   8  -8  13 41.3183 24.1912  20
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   8  -8  14 12267.4 259.978  23
   8  -8  14 12460.3 274.873  20
   8  -8  15 65.4684 24.2818  23
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   8  -8  15 68.5813 27.4856  20
   8  -8  16 8719.48 207.788  23
   8  -8  16 8617.21 213.658  20
   8  -8  17 15.8544 16.4627  23
   8  -8  17 16.6940 14.8132  20
   8  -8  18 174.531 28.5078  20
   8  -8  19 4.45464 10.0568  20
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   8  -7 -24 191.408 23.1760  26
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   8  -7 -23 22.2237 13.5183  26
   8  -7 -22 534.621 49.4606  26
   8  -7 -22 560.848 48.1357  16
   8  -7 -21 16.7832 16.0233  26
   8  -7 -21-18.2293 14.7001  16
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   8  -7 -20 365.602 46.5262  16
   8  -7 -19 15.1197 17.6909  26
   8  -7 -19 2.80606 20.8770  16
   8  -7 -18 129.660 31.5269  26
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   8  -7 -17-0.40891 17.3723  16
   8  -7 -16 28.6179 14.9129  30
   8  -7 -16 38.5095 21.8673  26
   8  -7 -16 54.5491 21.4981  16
   8  -7 -15 98.2094 29.8420  30
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   8  -7 -15 59.7856 24.5142  26
   8  -7 -15 22.3842 32.0271  32
   8  -7 -15 72.4449 28.3413  16
   8  -7 -14 2201.44 107.254  30
   8  -7 -14 2188.65 113.251  26
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   8  -7 -14 1932.45 226.353  32
   8  -7 -14 2225.85 112.712  16
   8  -7 -13 127.251 31.9326  26
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   8  -7 -13 90.7651 59.4578  32
   8  -7 -13 121.486 31.5642  16
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   8  -7 -12 639.157 113.024  32
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   8  -7 -11 0.40488 23.5938  32
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   8  -7 -11-4.00990 17.1988   1
  -8   7  10 2991.37 251.333  33
   8  -7 -10 2753.81 214.369  32
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   8  -7 -10 3264.46 238.225   1
   8  -7  -9 93.4881 41.1168  34
  -8   7   9 50.7268 34.4870  33
   8  -7  -9 7.08040 20.7123  32
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   8  -7  -9 73.4484 51.0867   1
  -8   7   8 329.098 79.9892  33
   8  -7  -8 315.552 60.5145  34
   8  -7  -8 368.088 68.8619  32
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   8  -7  -8 281.393 79.0238   1
  -8   7   7 46.8587 36.0834  37
   8  -7  -7 4.88787 17.6072  34
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   8  -7  -7 59.6661 26.9094  32
  -8   7   7 19.4030 27.9184   4
   8  -7  -7 24.6006 22.3778   1
  -8   7   7 19.9823 23.6200   3
   8  -7  -6 1728.21 143.997  34
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  -8   7   6 1752.60 172.172  33
   8  -7  -6 1811.21 123.143  32
  -8   7   6 1774.80 134.288   3
   8  -7  -6 1686.05 165.539   1
  -8   7   6 2011.36 153.112   4
   8  -7  -5 15.3618 24.8385  34
  -8   7   5 38.0365 38.3779  39
  -8   7   5 48.3635 37.5775  37
   8  -7  -5 17.2737 10.1075  32
  -8   7   5 12.5831 17.1053   4
   8  -7  -5 47.1583 32.4090   1
  -8   7   5 31.9644 28.7860   3
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   8  -7  -4 11207.0 363.279  34
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   8  -7  -4 11273.7 413.009   1
  -8   7   4 11799.3 348.690   4
  -8   7   3 452.311 85.7749  39
  -8   7   3 360.793 81.8548  37
   8  -7  -3 481.763 86.1239  34
   8  -7  -3 514.769 92.8000   1
  -8   7   3 493.962 76.4256   4
  -8   7   2 6037.92 299.629  39
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   8  -7  -2 6178.13 277.265  34
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  -8   7   1-18.6012 27.3582  39
  -8   7   1-12.6959 25.8615  38
   8  -7  -1 1.70384 17.9529  34
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   8  -7   0 2045.36 169.729  34
  -8   7   0 2043.26 157.377   4
  -8   7  -1 2.60360 16.0904  40
   8  -7   1 15.8323 21.4284  34
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   8  -7   1 22.2332 36.9281   2
   8  -7   1 14.9979 18.4586   5
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  -8   7  -2 227.916 51.4278  40
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   8  -7   2 291.870 79.7849   2
   8  -7   2 394.593 68.0323   5
  -8   7  -2 379.288 73.1934   4
   8  -7   2 367.444 78.2485  10
  -8   7  -3 3.38152 24.4503  39
  -8   7  -3-23.0028 27.5294  35
   8  -7   3-5.96544 34.7067   2
   8  -7   3 21.7356 18.5330   5
   8  -7   3 19.5537 35.3379  10
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   8  -2   4 16377.6 559.731   5
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   8  -2   4 15863.7 493.750   2
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   8  -2   5 360.219 83.4097   2
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   8  -2   6 771.548 135.293   5
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   8   1 -10 445.928 110.110  34
   8   1 -10 783.395 99.2237   8
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   8   1  -9 48949.4 909.815  34
   8   1  -9 48164.2 736.416   8
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   8   1  -8 1212.25 147.700  34
   8   1  -8 1169.44 126.822   8
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   8   1  -7 11910.7 424.623  34
   8   1  -7 11423.7 365.865   8
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   8   1  -6 154.148 58.2182  34
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   8   1  -6 276.367 66.4795   8
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   8   1  -5 1245.27 124.174   8
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   8   1  -3 114694. 1257.60  34
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   8   1  -3 115794. 1151.95  11
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   8   1  -2 151.097 57.1403  34
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   8   1   0 351.219 76.7130  34
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 -24   7  14 25.4073 9.44645  22
 -24   7  13 54.8159 14.4945  31
  24  -7 -13 78.1589 16.9867  41
 -24   7  13 91.4828 16.4436  22
 -24   7  12 537.500 36.6987  22
  24  -7 -12 560.711 38.1211  41
 -24   7  11 383.034 31.0902  22
  24  -7 -11 415.667 32.6174  41
  24  -7 -10 9.10998 8.98729  41
 -24   7  10 1.56005 8.53512  28
  24  -7  -9-1.11733 6.46787  41
 -24   7   9-5.77071 9.01238  28
 -24   7   8 417.176 31.6259  28
  24  -6 -14 166.874 20.0657  41
  24  -6 -13 24.5150 11.4231  41
  24  -6 -12 11.2875 10.2039  41
 -24   6  12 0.28219 7.02475  22
  24  -6 -11 7.39868 7.57039  41
 -24   6  10 466.678 32.4804  28
   0   0   0    0.00    0.00   0

TITL MK-97_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184  19.754182  20.372519  21.918198  96.7187 112.3612 114.9700
ZERR   30.00   0.000400   0.000287   0.000452   0.0014   0.0019   0.0017
LATT  1
SFAC C H N O
UNIT 330.00 300.00 30.00 30.00
REM  CrysAlisPro recorded range (K): Min=134.6; max=137.5; aver:136.1
TEMP -137
TREF
HKLF 4
END
;
_shelx_hkl_checksum              58931

####################################################################### 
# 
# 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_data-v
_database_code_depnum_ccdc_archive 'CCDC 2193621'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_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
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H38 B2 O4 Si'
_chemical_formula_sum            'C23 H38 B2 O4 Si'
_chemical_formula_weight         428.24
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 '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                   34.3594(3)
_cell_length_b                   8.46640(10)
_cell_length_c                   18.3153(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4370(10)
_cell_angle_gamma                90
_cell_volume                     5135.71(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48257
_cell_measurement_temperature    130
_cell_measurement_theta_max      76.2450
_cell_measurement_theta_min      2.6450
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.670
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5384
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      ?

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0070612643
_diffrn_orient_matrix_UB_12      0.0031934871
_diffrn_orient_matrix_UB_13      0.0456846180
_diffrn_orient_matrix_UB_21      0.0777926825
_diffrn_orient_matrix_UB_22      -0.0816451403
_diffrn_orient_matrix_UB_23      0.0081463209
_diffrn_orient_matrix_UB_31      0.0388971602
_diffrn_orient_matrix_UB_32      0.1625853494
_diffrn_orient_matrix_UB_33      0.0031898375
_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                10363
_reflns_number_total             10722
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.079
_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)+(0.0949P)²+2.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          
;
 Refined as a 2-component twin.
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_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
Si1A Si 0.89895(2) 0.71350(8) 0.55973(3) 0.03369(17) Uani 1 1 d . . . . .
C1A C 0.86267(6) 0.6696(3) 0.46491(11) 0.0319(4) Uani 1 1 d . . . . .
C2A C 0.83074(6) 0.7653(3) 0.43719(13) 0.0339(5) Uani 1 1 d . . . . .
H2A H 0.826527 0.847452 0.469602 0.041 Uiso 1 1 calc R . . . .
C15A C 0.95103(6) 0.7285(3) 0.54764(14) 0.0385(5) Uani 1 1 d . . . . .
H15A H 0.958139 0.629087 0.526949 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.970181 0.749086 0.596865 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.952141 0.815076 0.512757 0.058 Uiso 1 1 calc GR . . . .
C16A C 0.88616(8) 0.9031(4) 0.59937(15) 0.0562(8) Uani 1 1 d . . . . .
H16A H 0.886544 0.988993 0.563695 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.906024 0.924765 0.647668 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.859191 0.895365 0.607613 0.084 Uiso 1 1 calc GR . . . .
C17A C 0.89626(8) 0.5478(4) 0.62694(14) 0.0495(6) Uani 1 1 d . . . . .
H17A H 0.869022 0.546551 0.635583 0.059 Uiso 1 1 calc R . . . .
H17B H 0.900188 0.446064 0.603250 0.059 Uiso 1 1 calc R . . . .
C18A C 0.92745(6) 0.5624(3) 0.70235(12) 0.0352(4) Uani 1 1 d . . . . .
C19A C 0.92046(10) 0.6527(4) 0.76038(15) 0.0625(9) Uani 1 1 d . . . . .
H19A H 0.895061 0.702840 0.754260 0.075 Uiso 1 1 calc R . . . .
C20A C 0.95074(15) 0.6705(4) 0.82818(17) 0.0832(13) Uani 1 1 d . . . . .
H20A H 0.946177 0.734500 0.867712 0.100 Uiso 1 1 calc R . . . .
C21A C 0.98716(11) 0.5948(4) 0.8372(2) 0.0811(14) Uani 1 1 d . . . . .
H21A H 1.007705 0.605982 0.883300 0.097 Uiso 1 1 calc R . . . .
C22A C 0.99386(8) 0.5045(5) 0.7808(2) 0.0678(10) Uani 1 1 d . . . . .
H22A H 1.018925 0.451304 0.787680 0.081 Uiso 1 1 calc R . . . .
C23A C 0.96455(8) 0.4897(3) 0.71376(16) 0.0492(6) Uani 1 1 d . . . . .
H23A H 0.969902 0.427886 0.674216 0.059 Uiso 1 1 calc R . . . .
B1A B 0.87195(7) 0.5229(3) 0.42113(13) 0.0290(4) Uani 1 1 d . . . . .
B2A B 0.79999(7) 0.7550(3) 0.35736(14) 0.0298(5) Uani 1 1 d . . . . .
O1A O 0.89150(9) 0.5333(3) 0.36611(17) 0.0320(6) Uani 0.546(3) 1 d . U P A 1
O2A O 0.86721(9) 0.3823(3) 0.44730(16) 0.0359(6) Uani 0.546(3) 1 d . U P A 1
O3A O 0.81268(12) 0.7618(8) 0.2940(2) 0.0691(16) Uani 0.454(3) 1 d . U P A 2
O4A O 0.76145(12) 0.7577(10) 0.3455(2) 0.079(2) Uani 0.454(3) 1 d . U P A 2
C3A C 0.89587(13) 0.3699(5) 0.3439(3) 0.0332(8) Uani 0.546(3) 1 d . U P A 1
C4A C 0.89029(13) 0.2764(5) 0.4131(2) 0.0362(8) Uani 0.546(3) 1 d . U P A 1
C5A C 0.8668(2) 0.1216(6) 0.3942(3) 0.0533(13) Uani 0.546(3) 1 d . U P A 1
H5AA H 0.866387 0.067334 0.441251 0.080 Uiso 0.546(3) 1 calc GR . P A 1
H5AB H 0.879938 0.054061 0.364372 0.080 Uiso 0.546(3) 1 calc GR . P A 1
H5AC H 0.839089 0.144295 0.364911 0.080 Uiso 0.546(3) 1 calc GR . P A 1
C6A C 0.9312(2) 0.2482(7) 0.4697(4) 0.0611(17) Uani 0.546(3) 1 d . U P A 1
H6AA H 0.946865 0.346386 0.477038 0.092 Uiso 0.546(3) 1 calc GR . P A 1
H6AB H 0.945871 0.166227 0.450160 0.092 Uiso 0.546(3) 1 calc GR . P A 1
H6AC H 0.927091 0.213912 0.518214 0.092 Uiso 0.546(3) 1 calc GR . P A 1
C7A C 0.9350(3) 0.3487(10) 0.3203(5) 0.0442(14) Uani 0.546(3) 1 d . U P A 1
H7AA H 0.934668 0.418527 0.277442 0.066 Uiso 0.546(3) 1 calc GR . P A 1
H7AB H 0.937266 0.238718 0.305273 0.066 Uiso 0.546(3) 1 calc GR . P A 1
H7AC H 0.958047 0.375317 0.362930 0.066 Uiso 0.546(3) 1 calc GR . P A 1
C8A C 0.8604(3) 0.3377(9) 0.2732(4) 0.0537(13) Uani 0.546(3) 1 d . U P A 1
H8AA H 0.835283 0.328228 0.288467 0.081 Uiso 0.546(3) 1 calc GR . P A 1
H8AB H 0.865458 0.239299 0.249061 0.081 Uiso 0.546(3) 1 calc GR . P A 1
H8AC H 0.858133 0.425316 0.237322 0.081 Uiso 0.546(3) 1 calc GR . P A 1
C9A C 0.77677(18) 0.8126(9) 0.2346(3) 0.0524(13) Uani 0.454(3) 1 d . U P A 2
C10A C 0.7440(2) 0.7469(12) 0.2628(4) 0.0546(16) Uani 0.454(3) 1 d . U P A 2
C11A C 0.7759(4) 0.9919(11) 0.2321(5) 0.112(4) Uani 0.454(3) 1 d . U P A 2
H11A H 0.777902 1.033421 0.282879 0.168 Uiso 0.454(3) 1 calc GR . P A 2
H11B H 0.750525 1.027444 0.197262 0.168 Uiso 0.454(3) 1 calc GR . P A 2
H11C H 0.798686 1.030652 0.214387 0.168 Uiso 0.454(3) 1 calc GR . P A 2
C12A C 0.7798(2) 0.7379(16) 0.1586(4) 0.082(3) Uani 0.454(3) 1 d . U P A 2
H12A H 0.804515 0.775106 0.146861 0.123 Uiso 0.454(3) 1 calc GR . P A 2
H12B H 0.756300 0.769082 0.117768 0.123 Uiso 0.454(3) 1 calc GR . P A 2
H12C H 0.780649 0.622568 0.163230 0.123 Uiso 0.454(3) 1 calc GR . P A 2
C13A C 0.7349(4) 0.5766(13) 0.2448(5) 0.101(3) Uani 0.454(3) 1 d . U P A 2
H13A H 0.759095 0.513396 0.266532 0.152 Uiso 0.454(3) 1 calc GR . P A 2
H13B H 0.726613 0.562319 0.189704 0.152 Uiso 0.454(3) 1 calc GR . P A 2
H13C H 0.713037 0.542469 0.266278 0.152 Uiso 0.454(3) 1 calc GR . P A 2
C14A C 0.7055(3) 0.849(2) 0.2432(6) 0.120(4) Uani 0.454(3) 1 d . U P A 2
H14A H 0.712869 0.960478 0.240237 0.180 Uiso 0.454(3) 1 calc GR . P A 2
H14B H 0.691183 0.836721 0.282552 0.180 Uiso 0.454(3) 1 calc GR . P A 2
H14C H 0.687841 0.815931 0.194247 0.180 Uiso 0.454(3) 1 calc GR . P A 2
O1B O 0.90886(12) 0.4755(8) 0.4172(4) 0.089(2) Uani 0.454(3) 1 d . U P A 2
O2B O 0.84473(13) 0.4134(7) 0.3829(4) 0.0791(18) Uani 0.454(3) 1 d . U P A 2
O3B O 0.79564(8) 0.6283(3) 0.31221(14) 0.0336(6) Uani 0.546(3) 1 d . U P A 1
O4B O 0.77202(8) 0.8742(3) 0.32788(16) 0.0331(6) Uani 0.546(3) 1 d . U P A 1
C3B C 0.90848(18) 0.3246(8) 0.3795(4) 0.0468(13) Uani 0.454(3) 1 d . U P A 2
C4B C 0.86368(18) 0.3057(7) 0.3404(4) 0.0495(14) Uani 0.454(3) 1 d . U P A 2
C5B C 0.9361(6) 0.349(3) 0.3370(10) 0.098(5) Uani 0.454(3) 1 d . U P A 2
H5BA H 0.922092 0.394149 0.287619 0.147 Uiso 0.454(3) 1 calc GR . P A 2
H5BB H 0.948557 0.248705 0.329542 0.147 Uiso 0.454(3) 1 calc GR . P A 2
H5BC H 0.957062 0.423015 0.363883 0.147 Uiso 0.454(3) 1 calc GR . P A 2
C6B C 0.9263(6) 0.196(2) 0.4366(11) 0.188(7) Uani 0.454(3) 1 d . U P A 2
H6BA H 0.910711 0.188316 0.474167 0.281 Uiso 0.454(3) 1 calc GR . P A 2
H6BB H 0.954430 0.221300 0.462058 0.281 Uiso 0.454(3) 1 calc GR . P A 2
H6BC H 0.925147 0.094342 0.410200 0.281 Uiso 0.454(3) 1 calc GR . P A 2
C7B C 0.8455(5) 0.1542(15) 0.3420(11) 0.146(5) Uani 0.454(3) 1 d . U P A 2
H7BA H 0.843628 0.131916 0.393476 0.219 Uiso 0.454(3) 1 calc GR . P A 2
H7BB H 0.862060 0.073015 0.326637 0.219 Uiso 0.454(3) 1 calc GR . P A 2
H7BC H 0.818401 0.153869 0.307050 0.219 Uiso 0.454(3) 1 calc GR . P A 2
C8B C 0.8539(6) 0.360(3) 0.2583(7) 0.146(6) Uani 0.454(3) 1 d . U P A 2
H8BA H 0.824925 0.382899 0.240133 0.218 Uiso 0.454(3) 1 calc GR . P A 2
H8BB H 0.861095 0.277068 0.227155 0.218 Uiso 0.454(3) 1 calc GR . P A 2
H8BC H 0.869280 0.456177 0.254921 0.218 Uiso 0.454(3) 1 calc GR . P A 2
C9B C 0.76955(10) 0.6753(5) 0.2378(2) 0.0294(7) Uani 0.546(3) 1 d . U P A 1
C10B C 0.74520(15) 0.8158(6) 0.2580(3) 0.0348(9) Uani 0.546(3) 1 d . U P A 1
C11B C 0.79750(17) 0.7221(7) 0.1904(3) 0.0500(12) Uani 0.546(3) 1 d . U P A 1
H11D H 0.781787 0.738330 0.137888 0.075 Uiso 0.546(3) 1 calc GR . P A 1
H11E H 0.817375 0.638096 0.192352 0.075 Uiso 0.546(3) 1 calc GR . P A 1
H11F H 0.811496 0.820184 0.210317 0.075 Uiso 0.546(3) 1 calc GR . P A 1
C12B C 0.74515(15) 0.5292(6) 0.2045(3) 0.0467(11) Uani 0.546(3) 1 d . U P A 1
H12D H 0.733262 0.482258 0.242498 0.070 Uiso 0.546(3) 1 calc GR . P A 1
H12E H 0.762939 0.452115 0.189785 0.070 Uiso 0.546(3) 1 calc GR . P A 1
H12F H 0.723601 0.559615 0.159887 0.070 Uiso 0.546(3) 1 calc GR . P A 1
C13B C 0.70588(13) 0.7568(7) 0.2764(3) 0.0473(11) Uani 0.546(3) 1 d . U P A 1
H13D H 0.686412 0.722827 0.229566 0.071 Uiso 0.546(3) 1 calc GR . P A 1
H13E H 0.694208 0.842728 0.299520 0.071 Uiso 0.546(3) 1 calc GR . P A 1
H13F H 0.712318 0.667617 0.311704 0.071 Uiso 0.546(3) 1 calc GR . P A 1
C14B C 0.73519(17) 0.9437(7) 0.1997(3) 0.0537(12) Uani 0.546(3) 1 d . U P A 1
H14D H 0.760186 0.986553 0.191505 0.081 Uiso 0.546(3) 1 calc GR . P A 1
H14E H 0.720397 1.028024 0.217355 0.081 Uiso 0.546(3) 1 calc GR . P A 1
H14F H 0.718437 0.900313 0.152057 0.081 Uiso 0.546(3) 1 calc GR . P A 1
Si1C Si 0.60116(2) 0.21267(7) 0.16029(3) 0.03104(15) Uani 1 1 d . . . . .
C1C C 0.63650(6) 0.1641(3) 0.10081(12) 0.0320(4) Uani 1 1 d . . . . .
C2C C 0.66876(7) 0.2554(3) 0.10333(14) 0.0350(5) Uani 1 1 d . . . . .
H2C H 0.673480 0.338972 0.139225 0.042 Uiso 1 1 calc R . . . .
C15C C 0.61642(8) 0.4000(3) 0.21406(15) 0.0455(6) Uani 1 1 d . . . . .
H15D H 0.644265 0.390477 0.245527 0.068 Uiso 1 1 calc GR . . . .
H15E H 0.598403 0.420151 0.246476 0.068 Uiso 1 1 calc GR . . . .
H15F H 0.614605 0.487758 0.178411 0.068 Uiso 1 1 calc GR . . . .
C16C C 0.54898(6) 0.2349(3) 0.09737(15) 0.0395(5) Uani 1 1 d . . . . .
H16D H 0.548432 0.321318 0.061508 0.059 Uiso 1 1 calc GR . . . .
H16E H 0.530340 0.258649 0.128138 0.059 Uiso 1 1 calc GR . . . .
H16F H 0.540751 0.136431 0.069396 0.059 Uiso 1 1 calc GR . . . .
C17C C 0.60271(7) 0.0464(3) 0.23006(14) 0.0424(5) Uani 1 1 d . . . . .
H17C H 0.597527 -0.054870 0.202091 0.051 Uiso 1 1 calc R . . . .
H17D H 0.630090 0.040894 0.265280 0.051 Uiso 1 1 calc R . . . .
C18C C 0.57233(7) 0.0663(3) 0.27514(13) 0.0349(4) Uani 1 1 d . . . . .
C19C C 0.53423(8) -0.0003(4) 0.25058(17) 0.0560(7) Uani 1 1 d . . . . .
H19C H 0.527629 -0.061967 0.205627 0.067 Uiso 1 1 calc R . . . .
C20C C 0.50594(9) 0.0213(6) 0.2901(3) 0.0859(15) Uani 1 1 d . . . . .
H20C H 0.480191 -0.026979 0.272267 0.103 Uiso 1 1 calc R . . . .
C21C C 0.51376(15) 0.1096(5) 0.3536(3) 0.0953(17) Uani 1 1 d . . . . .
H21C H 0.493781 0.124475 0.380193 0.114 Uiso 1 1 calc R . . . .
C22C C 0.55123(18) 0.1776(4) 0.3790(3) 0.1010(18) Uani 1 1 d . . . . .
H22C H 0.557233 0.240445 0.423635 0.121 Uiso 1 1 calc R . . . .
C23C C 0.58030(11) 0.1555(4) 0.34031(16) 0.0605(8) Uani 1 1 d . . . . .
H23C H 0.606151 0.202507 0.358945 0.073 Uiso 1 1 calc R . . . .
B1C B 0.62684(7) 0.0160(3) 0.04794(13) 0.0307(5) Uani 1 1 d . . . . .
B2C B 0.69951(8) 0.2407(3) 0.05427(16) 0.0340(5) Uani 1 1 d . . . . .
O3C O 0.73732(10) 0.2033(5) 0.07675(19) 0.0557(11) Uani 0.555(3) 1 d . U P B 2
O4C O 0.68767(9) 0.2818(4) -0.02388(19) 0.0449(8) Uani 0.555(3) 1 d . U P B 2
O1D O 0.60678(14) 0.0271(4) -0.0242(2) 0.0527(12) Uani 0.445(3) 1 d . U P B 1
O2D O 0.63342(15) -0.1240(5) 0.0774(2) 0.0535(11) Uani 0.445(3) 1 d . U P B 1
C9C C 0.75414(16) 0.1969(9) 0.0114(3) 0.0489(11) Uani 0.555(3) 1 d . U P B 2
C10C C 0.72603(14) 0.3038(6) -0.0439(3) 0.0434(9) Uani 0.555(3) 1 d . U P B 2
C11C C 0.7991(2) 0.2717(14) 0.0397(5) 0.074(2) Uani 0.555(3) 1 d . U P B 2
H11G H 0.797184 0.382888 0.053285 0.111 Uiso 0.555(3) 1 calc GR . P B 2
H11H H 0.812558 0.264170 -0.001087 0.111 Uiso 0.555(3) 1 calc GR . P B 2
H11I H 0.814739 0.213346 0.084068 0.111 Uiso 0.555(3) 1 calc GR . P B 2
C12C C 0.7513(6) 0.016(2) -0.0286(13) 0.107(5) Uani 0.555(3) 1 d . U P B 2
H12G H 0.769922 0.010369 -0.060784 0.160 Uiso 0.555(3) 1 calc GR . P B 2
H12H H 0.723664 -0.002957 -0.059397 0.160 Uiso 0.555(3) 1 calc GR . P B 2
H12I H 0.758659 -0.064395 0.011216 0.160 Uiso 0.555(3) 1 calc GR . P B 2
C13C C 0.7185(2) 0.2674(10) -0.1270(3) 0.0629(16) Uani 0.555(3) 1 d . U P B 2
H13G H 0.704232 0.166529 -0.138405 0.094 Uiso 0.555(3) 1 calc GR . P B 2
H13H H 0.744418 0.260541 -0.139907 0.094 Uiso 0.555(3) 1 calc GR . P B 2
H13I H 0.702131 0.351563 -0.156898 0.094 Uiso 0.555(3) 1 calc GR . P B 2
C14C C 0.7369(3) 0.4813(8) -0.0307(4) 0.0716(18) Uani 0.555(3) 1 d . U P B 2
H14G H 0.713428 0.545719 -0.055851 0.107 Uiso 0.555(3) 1 calc GR . P B 2
H14H H 0.759525 0.506548 -0.051767 0.107 Uiso 0.555(3) 1 calc GR . P B 2
H14I H 0.744466 0.503637 0.023728 0.107 Uiso 0.555(3) 1 calc GR . P B 2
C3D C 0.60497(17) -0.1349(6) -0.0539(3) 0.0392(10) Uani 0.445(3) 1 d . U P B 1
C4D C 0.60913(18) -0.2309(6) 0.0180(4) 0.0398(10) Uani 0.445(3) 1 d . U P B 1
C5D C 0.5640(4) -0.1419(13) -0.1136(6) 0.058(2) Uani 0.445(3) 1 d . U P B 1
H5DA H 0.542658 -0.106768 -0.090817 0.086 Uiso 0.445(3) 1 calc GR . P B 1
H5DB H 0.558530 -0.250694 -0.131725 0.086 Uiso 0.445(3) 1 calc GR . P B 1
H5DC H 0.564557 -0.072803 -0.156171 0.086 Uiso 0.445(3) 1 calc GR . P B 1
C6D C 0.6406(4) -0.1465(13) -0.0898(6) 0.075(3) Uani 0.445(3) 1 d . U P B 1
H6DA H 0.666012 -0.150894 -0.049643 0.113 Uiso 0.445(3) 1 calc GR . P B 1
H6DB H 0.640758 -0.053656 -0.121658 0.113 Uiso 0.445(3) 1 calc GR . P B 1
H6DC H 0.637839 -0.242264 -0.120767 0.113 Uiso 0.445(3) 1 calc GR . P B 1
C7D C 0.6343(2) -0.3849(7) 0.0225(4) 0.0521(15) Uani 0.445(3) 1 d . U P B 1
H7DA H 0.641579 -0.424503 0.074639 0.078 Uiso 0.445(3) 1 calc GR . P B 1
H7DB H 0.658843 -0.362648 0.006823 0.078 Uiso 0.445(3) 1 calc GR . P B 1
H7DC H 0.618193 -0.464718 -0.011206 0.078 Uiso 0.445(3) 1 calc GR . P B 1
C8D C 0.5695(2) -0.2591(8) 0.0382(5) 0.0625(19) Uani 0.445(3) 1 d . U P B 1
H8DA H 0.575108 -0.299030 0.090236 0.094 Uiso 0.445(3) 1 calc GR . P B 1
H8DB H 0.553366 -0.336817 0.003328 0.094 Uiso 0.445(3) 1 calc GR . P B 1
H8DC H 0.554503 -0.159593 0.034211 0.094 Uiso 0.445(3) 1 calc GR . P B 1
O1C O 0.65287(11) -0.0582(4) 0.0144(3) 0.0654(12) Uani 0.555(3) 1 d . U P B 2
O2C O 0.59099(10) -0.0694(5) 0.0332(2) 0.0650(12) Uani 0.555(3) 1 d . U P B 2
O3D O 0.70236(15) 0.1309(6) 0.0116(3) 0.0773(18) Uani 0.445(3) 1 d . U P B 1
O4D O 0.73221(18) 0.3442(7) 0.0660(4) 0.0828(19) Uani 0.445(3) 1 d . U P B 1
C3C C 0.63456(14) -0.2009(5) -0.0234(3) 0.0449(10) Uani 0.555(3) 1 d . U P B 2
C4C C 0.58973(15) -0.1847(6) -0.0247(3) 0.0434(9) Uani 0.555(3) 1 d . U P B 2
C5C C 0.6413(3) -0.2146(13) -0.1008(5) 0.082(2) Uani 0.555(3) 1 d . U P B 2
H5CA H 0.670375 -0.217006 -0.096323 0.124 Uiso 0.555(3) 1 calc GR . P B 2
H5CB H 0.629157 -0.123608 -0.131572 0.124 Uiso 0.555(3) 1 calc GR . P B 2
H5CC H 0.628842 -0.312064 -0.124997 0.124 Uiso 0.555(3) 1 calc GR . P B 2
C6C C 0.6554(3) -0.3331(9) 0.0304(5) 0.085(2) Uani 0.555(3) 1 d . U P B 2
H6CA H 0.638567 -0.362705 0.063743 0.127 Uiso 0.555(3) 1 calc GR . P B 2
H6CB H 0.681711 -0.295791 0.060977 0.127 Uiso 0.555(3) 1 calc GR . P B 2
H6CC H 0.659311 -0.425249 0.000673 0.127 Uiso 0.555(3) 1 calc GR . P B 2
C7C C 0.5689(3) -0.3358(10) -0.0046(6) 0.100(3) Uani 0.555(3) 1 d . U P B 2
H7CA H 0.585128 -0.378976 0.043542 0.150 Uiso 0.555(3) 1 calc GR . P B 2
H7CB H 0.566640 -0.414612 -0.044719 0.150 Uiso 0.555(3) 1 calc GR . P B 2
H7CC H 0.541947 -0.308808 -0.000052 0.150 Uiso 0.555(3) 1 calc GR . P B 2
C8C C 0.5629(4) -0.146(2) -0.0969(7) 0.107(4) Uani 0.555(3) 1 d . U P B 2
H8CA H 0.538177 -0.098263 -0.089426 0.161 Uiso 0.555(3) 1 calc GR . P B 2
H8CB H 0.555969 -0.241674 -0.127498 0.161 Uiso 0.555(3) 1 calc GR . P B 2
H8CC H 0.576065 -0.070218 -0.123161 0.161 Uiso 0.555(3) 1 calc GR . P B 2
C9D C 0.73312(18) 0.1594(8) -0.0280(4) 0.0465(12) Uani 0.445(3) 1 d . U P B 1
C10D C 0.75700(18) 0.2965(10) 0.0176(4) 0.0455(13) Uani 0.445(3) 1 d . U P B 1
C11D C 0.7574(5) 0.023(2) -0.0092(14) 0.079(4) Uani 0.445(3) 1 d . U P B 1
H11J H 0.778115 0.040985 0.038389 0.118 Uiso 0.445(3) 1 calc GR . P B 1
H11K H 0.770373 0.000514 -0.049671 0.118 Uiso 0.445(3) 1 calc GR . P B 1
H11L H 0.740505 -0.066790 -0.003352 0.118 Uiso 0.445(3) 1 calc GR . P B 1
C12D C 0.7145(5) 0.1865(17) -0.1086(6) 0.130(5) Uani 0.445(3) 1 d . U P B 1
H12J H 0.698283 0.094287 -0.130368 0.195 Uiso 0.445(3) 1 calc GR . P B 1
H12K H 0.735630 0.203409 -0.134729 0.195 Uiso 0.445(3) 1 calc GR . P B 1
H12L H 0.697115 0.280013 -0.114844 0.195 Uiso 0.445(3) 1 calc GR . P B 1
C13D C 0.7631(4) 0.4333(12) -0.0274(7) 0.093(3) Uani 0.445(3) 1 d . U P B 1
H13J H 0.736846 0.477069 -0.054616 0.140 Uiso 0.445(3) 1 calc GR . P B 1
H13K H 0.777790 0.400108 -0.063956 0.140 Uiso 0.445(3) 1 calc GR . P B 1
H13L H 0.778778 0.514042 0.006235 0.140 Uiso 0.445(3) 1 calc GR . P B 1
C14D C 0.7953(4) 0.235(3) 0.0642(9) 0.121(5) Uani 0.445(3) 1 d . U P B 1
H14J H 0.807991 0.313885 0.102235 0.181 Uiso 0.445(3) 1 calc GR . P B 1
H14K H 0.813251 0.211743 0.031958 0.181 Uiso 0.445(3) 1 calc GR . P B 1
H14L H 0.790381 0.138064 0.089563 0.181 Uiso 0.445(3) 1 calc GR . P B 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1A 0.0220(3) 0.0527(4) 0.0241(3) -0.0073(2) 0.0022(2) -0.0004(2)
C1A 0.0244(9) 0.0446(11) 0.0255(9) -0.0046(8) 0.0046(7) -0.0033(8)
C2A 0.0249(9) 0.0451(11) 0.0286(10) -0.0068(9) 0.0017(8) -0.0010(8)
C15A 0.0273(10) 0.0509(13) 0.0350(11) -0.0057(10) 0.0042(9) -0.0037(9)
C16A 0.0419(13) 0.080(2) 0.0402(13) -0.0260(13) -0.0007(10) 0.0127(13)
C17A 0.0400(12) 0.0742(18) 0.0324(11) -0.0046(12) 0.0061(10) -0.0201(12)
C18A 0.0297(10) 0.0428(11) 0.0317(10) 0.0007(9) 0.0059(8) -0.0027(8)
C19A 0.0743(19) 0.076(2) 0.0318(12) 0.0001(13) 0.0050(12) 0.0361(17)
C20A 0.144(4) 0.0535(17) 0.0322(14) -0.0060(13) -0.0119(18) 0.013(2)
C21A 0.075(2) 0.068(2) 0.066(2) 0.0340(18) -0.0402(18) -0.0336(18)
C22A 0.0330(13) 0.090(2) 0.073(2) 0.049(2) 0.0004(13) 0.0002(14)
C23A 0.0461(13) 0.0529(14) 0.0530(15) 0.0204(12) 0.0207(12) 0.0124(11)
B1A 0.0233(9) 0.0370(11) 0.0256(10) 0.0039(9) 0.0044(8) 0.0003(8)
B2A 0.0267(11) 0.0324(11) 0.0281(11) 0.0007(9) 0.0035(9) -0.0002(9)
O1A 0.0321(14) 0.0287(12) 0.0389(15) -0.0020(10) 0.0159(12) -0.0002(10)
O2A 0.0438(15) 0.0343(13) 0.0316(14) -0.0008(11) 0.0137(12) -0.0036(11)
O3A 0.0296(18) 0.149(5) 0.0265(18) 0.000(2) 0.0033(15) 0.010(2)
O4A 0.0245(19) 0.181(6) 0.0288(18) 0.006(3) 0.0013(15) 0.001(3)
C3A 0.0358(18) 0.0302(15) 0.0365(18) -0.0026(14) 0.0146(15) 0.0030(14)
C4A 0.0425(19) 0.0290(16) 0.0369(18) 0.0003(13) 0.0100(15) 0.0013(13)
C5A 0.076(3) 0.0308(19) 0.059(3) 0.000(2) 0.028(3) -0.015(2)
C6A 0.052(2) 0.039(2) 0.075(4) 0.001(2) -0.012(3) 0.009(2)
C7A 0.042(3) 0.048(3) 0.049(3) 0.007(2) 0.025(2) 0.011(2)
C8A 0.067(3) 0.055(3) 0.034(3) 0.001(2) 0.005(2) -0.005(3)
C9A 0.041(2) 0.077(3) 0.030(2) 0.010(2) -0.0065(17) -0.014(2)
C10A 0.034(2) 0.090(4) 0.032(2) 0.009(3) -0.0064(19) -0.011(3)
C11A 0.167(9) 0.075(3) 0.056(4) 0.023(3) -0.034(5) -0.029(4)
C12A 0.043(4) 0.165(8) 0.035(3) -0.004(4) 0.003(3) 0.007(5)
C13A 0.122(8) 0.093(4) 0.057(5) 0.015(4) -0.031(5) -0.043(4)
C14A 0.069(5) 0.217(11) 0.056(5) -0.017(7) -0.015(4) 0.065(7)
O1B 0.0251(18) 0.113(3) 0.115(4) -0.081(3) -0.004(2) 0.010(2)
O2B 0.040(2) 0.081(3) 0.118(4) -0.068(3) 0.023(2) -0.014(2)
O3B 0.0326(13) 0.0373(14) 0.0250(12) -0.0072(10) -0.0027(10) 0.0098(11)
O4B 0.0298(13) 0.0330(14) 0.0310(13) -0.0021(11) -0.0015(10) 0.0068(11)
C3B 0.040(2) 0.062(3) 0.037(3) -0.014(2) 0.009(2) 0.016(2)
C4B 0.039(2) 0.053(3) 0.057(3) -0.027(2) 0.014(2) -0.0061(19)
C5B 0.061(5) 0.148(10) 0.099(9) -0.024(6) 0.047(6) -0.003(6)
C6B 0.202(12) 0.185(10) 0.150(12) 0.092(9) 0.002(9) 0.075(11)
C7B 0.151(10) 0.084(4) 0.237(13) -0.071(6) 0.108(9) -0.065(6)
C8B 0.153(11) 0.215(13) 0.043(4) -0.014(5) -0.018(4) 0.022(9)
C9B 0.0219(14) 0.0402(17) 0.0215(14) -0.0026(12) -0.0022(11) 0.0020(12)
C10B 0.0283(17) 0.043(2) 0.0290(18) -0.0013(15) 0.0008(13) 0.0070(15)
C11B 0.040(3) 0.074(3) 0.041(3) 0.005(2) 0.018(2) 0.005(2)
C12B 0.048(2) 0.043(2) 0.042(2) -0.0065(19) -0.0010(19) -0.0071(17)
C13B 0.0238(17) 0.061(3) 0.055(3) 0.000(2) 0.0074(19) 0.0036(18)
C14B 0.057(3) 0.057(3) 0.041(2) 0.0110(19) 0.000(2) 0.011(2)
Si1C 0.0258(3) 0.0378(3) 0.0318(3) -0.0045(2) 0.0118(2) -0.0015(2)
C1C 0.0270(9) 0.0370(10) 0.0330(10) -0.0011(8) 0.0099(8) 0.0019(8)
C2C 0.0329(11) 0.0353(10) 0.0402(12) -0.0011(9) 0.0158(10) 0.0001(8)
C15C 0.0440(12) 0.0489(13) 0.0463(13) -0.0143(11) 0.0167(11) -0.0077(11)
C16C 0.0278(10) 0.0517(13) 0.0397(12) -0.0018(10) 0.0099(10) 0.0012(9)
C17C 0.0425(12) 0.0439(12) 0.0445(12) 0.0071(10) 0.0179(10) 0.0088(10)
C18C 0.0363(11) 0.0350(10) 0.0356(11) 0.0078(9) 0.0133(9) 0.0034(8)
C19C 0.0423(13) 0.0725(18) 0.0500(15) 0.0215(14) 0.0068(11) -0.0128(12)
C20C 0.0381(14) 0.126(3) 0.100(3) 0.077(3) 0.0302(17) 0.0159(17)
C21C 0.118(3) 0.076(2) 0.134(4) 0.057(3) 0.107(3) 0.043(2)
C22C 0.198(5) 0.0520(18) 0.095(3) -0.0064(19) 0.113(4) -0.012(3)
C23C 0.086(2) 0.0594(17) 0.0460(15) -0.0079(13) 0.0345(15) -0.0258(16)
B1C 0.0269(10) 0.0347(11) 0.0321(11) 0.0002(9) 0.0108(9) -0.0009(9)
B2C 0.0317(12) 0.0276(10) 0.0475(15) 0.0037(10) 0.0189(12) 0.0011(9)
O3C 0.0364(16) 0.098(3) 0.0372(16) 0.0260(17) 0.0186(14) 0.0274(17)
O4C 0.0296(13) 0.065(2) 0.0408(17) 0.0091(14) 0.0110(12) 0.0014(12)
O1D 0.071(3) 0.0301(16) 0.041(2) -0.0041(14) -0.0137(19) 0.0095(16)
O2D 0.072(3) 0.0327(18) 0.045(2) 0.0015(15) -0.0035(19) 0.0041(17)
C9C 0.036(2) 0.076(3) 0.041(2) 0.009(2) 0.0217(18) 0.012(2)
C10C 0.0373(18) 0.057(2) 0.0397(19) 0.0070(16) 0.0166(15) -0.0041(16)
C11C 0.036(2) 0.134(7) 0.058(4) 0.010(4) 0.023(2) -0.002(3)
C12C 0.127(11) 0.073(4) 0.122(11) -0.008(5) 0.037(9) 0.033(5)
C13C 0.058(3) 0.096(5) 0.036(2) 0.003(2) 0.016(2) -0.016(3)
C14C 0.103(5) 0.055(3) 0.073(4) 0.007(2) 0.053(4) -0.019(3)
C3D 0.044(2) 0.0311(19) 0.042(2) -0.0017(16) 0.0105(19) -0.0023(19)
C4D 0.045(2) 0.0263(19) 0.048(2) 0.0005(16) 0.0130(19) -0.0030(16)
C5D 0.054(3) 0.061(4) 0.049(4) 0.024(3) -0.002(3) -0.009(3)
C6D 0.081(4) 0.093(7) 0.066(5) -0.053(5) 0.045(4) -0.034(4)
C7D 0.062(4) 0.033(3) 0.055(4) 0.003(2) 0.005(3) 0.008(2)
C8D 0.065(3) 0.038(3) 0.097(6) -0.020(3) 0.044(4) -0.023(3)
O1C 0.0553(19) 0.0516(18) 0.101(3) -0.048(2) 0.041(2) -0.0213(16)
O2C 0.0386(17) 0.075(2) 0.083(2) -0.049(2) 0.0177(16) -0.0198(16)
O3D 0.065(3) 0.081(3) 0.110(4) -0.067(3) 0.065(3) -0.046(2)
O4D 0.088(3) 0.081(3) 0.111(4) -0.059(3) 0.081(3) -0.053(3)
C3C 0.0417(18) 0.0389(19) 0.046(2) -0.0242(16) -0.0034(16) 0.0039(14)
C4C 0.0455(19) 0.0380(19) 0.043(2) -0.0137(17) 0.0048(18) -0.0106(16)
C5C 0.085(5) 0.106(7) 0.064(3) -0.023(4) 0.032(3) -0.016(5)
C6C 0.087(5) 0.061(3) 0.083(4) -0.008(3) -0.018(4) 0.019(3)
C7C 0.090(5) 0.065(4) 0.136(7) 0.010(4) 0.015(5) -0.034(4)
C8C 0.050(4) 0.193(11) 0.061(4) 0.013(5) -0.015(4) -0.013(5)
C9D 0.035(2) 0.064(3) 0.048(3) -0.024(2) 0.022(2) -0.011(2)
C10D 0.036(2) 0.063(3) 0.045(3) -0.019(2) 0.024(2) -0.019(2)
C11D 0.056(4) 0.067(4) 0.124(11) -0.009(5) 0.042(6) -0.001(3)
C12D 0.197(12) 0.111(8) 0.053(3) -0.008(4) -0.017(4) -0.060(8)
C13D 0.110(7) 0.070(4) 0.113(7) -0.002(4) 0.052(6) -0.040(4)
C14D 0.044(4) 0.211(14) 0.095(10) 0.027(8) 0.000(4) -0.008(6)

_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
Si1A C1A 1.886(2) . ?
Si1A C15A 1.865(2) . ?
Si1A C16A 1.862(3) . ?
Si1A C17A 1.885(3) . ?
C1A C2A 1.349(3) . ?
C1A B1A 1.557(3) . ?
C2A B2A 1.562(3) . ?
C17A C18A 1.511(3) . ?
C18A C19A 1.381(4) . ?
C18A C23A 1.381(3) . ?
C19A C20A 1.400(4) . ?
C20A C21A 1.376(6) . ?
C21A C22A 1.353(6) . ?
C22A C23A 1.371(4) . ?
B1A O1A 1.355(3) . ?
B1A O2A 1.310(4) . ?
B1A O1B 1.350(5) . ?
B1A O2B 1.369(5) . ?
B2A O3A 1.346(5) . ?
B2A O4A 1.284(5) . ?
B2A O3B 1.338(4) . ?
B2A O4B 1.399(3) . ?
O1A C3A 1.462(5) . ?
O2A C4A 1.445(5) . ?
O3A C9A 1.475(7) . ?
O4A C10A 1.477(8) . ?
C3A C4A 1.549(6) . ?
C3A C7A 1.527(8) . ?
C3A C8A 1.547(8) . ?
C4A C5A 1.530(6) . ?
C4A C6A 1.527(7) . ?
C9A C10A 1.469(9) . ?
C9A C11A 1.519(12) . ?
C9A C12A 1.558(10) . ?
C10A C13A 1.493(14) . ?
C10A C14A 1.542(13) . ?
O1B C3B 1.451(7) . ?
O2B C4B 1.460(7) . ?
O3B C9B 1.472(4) . ?
O4B C10B 1.451(6) . ?
C3B C4B 1.523(8) . ?
C3B C5B 1.395(15) . ?
C3B C6B 1.522(16) . ?
C4B C7B 1.430(12) . ?
C4B C8B 1.522(15) . ?
C9B C10B 1.554(6) . ?
C9B C11B 1.509(6) . ?
C9B C12B 1.527(6) . ?
C10B C13B 1.559(7) . ?
C10B C14B 1.495(7) . ?
Si1C C1C 1.880(2) . ?
Si1C C15C 1.867(2) . ?
Si1C C16C 1.865(2) . ?
Si1C C17C 1.893(2) . ?
C1C C2C 1.342(3) . ?
C1C B1C 1.564(3) . ?
C2C B2C 1.563(3) . ?
C17C C18C 1.503(3) . ?
C18C C19C 1.386(3) . ?
C18C C23C 1.377(4) . ?
C19C C20C 1.370(5) . ?
C20C C21C 1.349(7) . ?
C21C C22C 1.374(7) . ?
C22C C23C 1.383(5) . ?
B1C O1D 1.321(4) . ?
B1C O2D 1.297(5) . ?
B1C O1C 1.366(4) . ?
B1C O2C 1.392(4) . ?
B2C O3C 1.293(4) . ?
B2C O4C 1.423(4) . ?
B2C O3D 1.235(5) . ?
B2C O4D 1.396(5) . ?
O3C C9C 1.462(5) . ?
O4C C10C 1.471(5) . ?
O1D C3D 1.471(6) . ?
O2D C4D 1.488(7) . ?
C9C C10C 1.502(7) . ?
C9C C11C 1.622(11) . ?
C9C C12C 1.690(18) . ?
C10C C13C 1.507(7) . ?
C10C C14C 1.552(8) . ?
C3D C4D 1.522(8) . ?
C3D C5D 1.537(13) . ?
C3D C6D 1.540(11) . ?
C4D C7D 1.554(8) . ?
C4D C8D 1.522(9) . ?
O1C C3C 1.450(5) . ?
O2C C4C 1.434(5) . ?
O3D C9D 1.452(7) . ?
O4D C10D 1.442(7) . ?
C3C C4C 1.540(7) . ?
C3C C5C 1.500(10) . ?
C3C C6C 1.537(8) . ?
C4C C7C 1.556(8) . ?
C4C C8C 1.436(11) . ?
C9D C10D 1.535(8) . ?
C9D C11D 1.41(2) . ?
C9D C12D 1.462(12) . ?
C10D C13D 1.469(12) . ?
C10D C14D 1.461(15) . ?

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
C15A Si1A C1A 108.91(10) . . ?
C15A Si1A C17A 110.09(12) . . ?
C16A Si1A C1A 111.23(11) . . ?
C16A Si1A C15A 108.73(13) . . ?
C16A Si1A C17A 109.23(14) . . ?
C17A Si1A C1A 108.65(11) . . ?
C2A C1A Si1A 120.02(17) . . ?
C2A C1A B1A 122.87(19) . . ?
B1A C1A Si1A 117.10(15) . . ?
C1A C2A B2A 126.8(2) . . ?
C18A C17A Si1A 112.98(17) . . ?
C19A C18A C17A 121.5(2) . . ?
C23A C18A C17A 120.2(2) . . ?
C23A C18A C19A 118.2(2) . . ?
C18A C19A C20A 120.1(3) . . ?
C21A C20A C19A 119.6(3) . . ?
C22A C21A C20A 120.4(3) . . ?
C21A C22A C23A 120.1(3) . . ?
C22A C23A C18A 121.5(3) . . ?
O1A B1A C1A 122.8(2) . . ?
O2A B1A C1A 118.3(2) . . ?
O2A B1A O1A 117.8(2) . . ?
O1B B1A C1A 126.1(3) . . ?
O1B B1A O2B 107.2(3) . . ?
O2B B1A C1A 126.7(3) . . ?
O3A B2A C2A 120.8(3) . . ?
O4A B2A C2A 124.6(3) . . ?
O4A B2A O3A 114.2(3) . . ?
O3B B2A C2A 124.0(2) . . ?
O3B B2A O4B 112.8(2) . . ?
O4B B2A C2A 123.0(2) . . ?
B1A O1A C3A 104.7(3) . . ?
B1A O2A C4A 105.6(3) . . ?
B2A O3A C9A 104.4(4) . . ?
B2A O4A C10A 107.0(4) . . ?
O1A C3A C4A 102.2(3) . . ?
O1A C3A C7A 110.7(4) . . ?
O1A C3A C8A 106.5(4) . . ?
C7A C3A C4A 118.8(5) . . ?
C7A C3A C8A 107.3(6) . . ?
C8A C3A C4A 110.7(4) . . ?
O2A C4A C3A 103.9(3) . . ?
O2A C4A C5A 108.2(4) . . ?
O2A C4A C6A 108.4(4) . . ?
C5A C4A C3A 115.1(4) . . ?
C6A C4A C3A 110.1(5) . . ?
C6A C4A C5A 110.7(4) . . ?
O3A C9A C11A 108.6(6) . . ?
O3A C9A C12A 107.3(6) . . ?
C10A C9A O3A 101.5(5) . . ?
C10A C9A C11A 112.2(9) . . ?
C10A C9A C12A 113.7(7) . . ?
C11A C9A C12A 112.6(7) . . ?
O4A C10A C13A 106.9(7) . . ?
O4A C10A C14A 107.1(7) . . ?
C9A C10A O4A 101.3(5) . . ?
C9A C10A C13A 115.0(9) . . ?
C9A C10A C14A 113.3(9) . . ?
C13A C10A C14A 112.1(9) . . ?
B1A O1B C3B 113.4(4) . . ?
B1A O2B C4B 110.8(4) . . ?
B2A O3B C9B 107.2(3) . . ?
B2A O4B C10B 107.7(3) . . ?
O1B C3B C4B 101.3(4) . . ?
O1B C3B C6B 110.7(10) . . ?
C5B C3B O1B 102.2(10) . . ?
C5B C3B C4B 120.4(10) . . ?
C5B C3B C6B 106.4(13) . . ?
C6B C3B C4B 114.7(11) . . ?
O2B C4B C3B 102.9(4) . . ?
O2B C4B C8B 108.9(10) . . ?
C7B C4B O2B 106.9(7) . . ?
C7B C4B C3B 118.4(9) . . ?
C7B C4B C8B 108.0(12) . . ?
C8B C4B C3B 111.3(10) . . ?
O3B C9B C10B 102.8(3) . . ?
O3B C9B C11B 106.2(3) . . ?
O3B C9B C12B 106.6(3) . . ?
C11B C9B C10B 113.6(4) . . ?
C11B C9B C12B 110.4(4) . . ?
C12B C9B C10B 116.2(4) . . ?
O4B C10B C9B 102.4(3) . . ?
O4B C10B C13B 107.5(4) . . ?
O4B C10B C14B 110.8(4) . . ?
C9B C10B C13B 111.0(4) . . ?
C14B C10B C9B 114.9(4) . . ?
C14B C10B C13B 109.8(4) . . ?
C1C Si1C C17C 108.78(10) . . ?
C15C Si1C C1C 110.95(11) . . ?
C15C Si1C C17C 108.80(12) . . ?
C16C Si1C C1C 109.09(10) . . ?
C16C Si1C C15C 109.21(12) . . ?
C16C Si1C C17C 110.00(12) . . ?
C2C C1C Si1C 120.59(17) . . ?
C2C C1C B1C 121.34(19) . . ?
B1C C1C Si1C 118.07(15) . . ?
C1C C2C B2C 127.8(2) . . ?
C18C C17C Si1C 112.86(16) . . ?
C19C C18C C17C 120.7(2) . . ?
C23C C18C C17C 122.1(2) . . ?
C23C C18C C19C 117.2(3) . . ?
C20C C19C C18C 121.1(3) . . ?
C21C C20C C19C 121.5(4) . . ?
C20C C21C C22C 118.6(3) . . ?
C21C C22C C23C 120.6(4) . . ?
C18C C23C C22C 121.0(3) . . ?
O1D B1C C1C 122.1(2) . . ?
O2D B1C C1C 119.4(3) . . ?
O2D B1C O1D 117.8(3) . . ?
O1C B1C C1C 126.2(2) . . ?
O1C B1C O2C 109.0(3) . . ?
O2C B1C C1C 124.6(2) . . ?
O3C B2C C2C 127.7(3) . . ?
O3C B2C O4C 112.0(3) . . ?
O4C B2C C2C 120.2(2) . . ?
O3D B2C C2C 127.1(3) . . ?
O3D B2C O4D 111.9(3) . . ?
O4D B2C C2C 120.0(3) . . ?
B2C O3C C9C 109.3(3) . . ?
B2C O4C C10C 104.3(3) . . ?
B1C O1D C3D 105.3(3) . . ?
B1C O2D C4D 104.5(4) . . ?
O3C C9C C10C 101.9(4) . . ?
O3C C9C C11C 105.9(5) . . ?
O3C C9C C12C 113.5(9) . . ?
C10C C9C C11C 111.5(6) . . ?
C10C C9C C12C 107.5(8) . . ?
C11C C9C C12C 115.6(8) . . ?
O4C C10C C9C 102.3(3) . . ?
O4C C10C C13C 107.6(4) . . ?
O4C C10C C14C 106.1(4) . . ?
C9C C10C C13C 117.7(5) . . ?
C9C C10C C14C 113.2(5) . . ?
C13C C10C C14C 108.9(5) . . ?
O1D C3D C4D 101.1(4) . . ?
O1D C3D C5D 103.9(6) . . ?
O1D C3D C6D 104.9(5) . . ?
C4D C3D C5D 116.8(6) . . ?
C4D C3D C6D 115.6(7) . . ?
C5D C3D C6D 112.2(8) . . ?
O2D C4D C3D 102.3(4) . . ?
O2D C4D C7D 106.0(5) . . ?
O2D C4D C8D 106.3(5) . . ?
C3D C4D C7D 114.6(5) . . ?
C3D C4D C8D 114.2(6) . . ?
C8D C4D C7D 112.1(5) . . ?
B1C O1C C3C 110.2(3) . . ?
B1C O2C C4C 110.4(3) . . ?
B2C O3D C9D 112.5(4) . . ?
B2C O4D C10D 108.2(4) . . ?
O1C C3C C4C 103.8(3) . . ?
O1C C3C C5C 111.0(6) . . ?
O1C C3C C6C 103.4(4) . . ?
C5C C3C C4C 113.4(5) . . ?
C5C C3C C6C 112.7(6) . . ?
C6C C3C C4C 111.7(6) . . ?
O2C C4C C3C 102.5(3) . . ?
O2C C4C C7C 108.1(6) . . ?
O2C C4C C8C 114.2(9) . . ?
C3C C4C C7C 116.3(5) . . ?
C8C C4C C3C 115.5(8) . . ?
C8C C4C C7C 100.6(8) . . ?
O3D C9D C10D 102.0(4) . . ?
O3D C9D C12D 110.4(8) . . ?
C11D C9D O3D 101.7(9) . . ?
C11D C9D C10D 106.9(9) . . ?
C11D C9D C12D 116.5(12) . . ?
C12D C9D C10D 117.2(7) . . ?
O4D C10D C9D 103.2(4) . . ?
O4D C10D C13D 108.7(7) . . ?
O4D C10D C14D 109.2(8) . . ?
C13D C10D C9D 115.3(7) . . ?
C14D C10D C9D 108.4(10) . . ?
C14D C10D C13D 111.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1A C1A C2A B2A 174.46(18) . . . . ?
Si1A C1A B1A O1A -96.8(3) . . . . ?
Si1A C1A B1A O2A 70.8(3) . . . . ?
Si1A C1A B1A O1B -38.8(5) . . . . ?
Si1A C1A B1A O2B 137.5(4) . . . . ?
Si1A C17A C18A C19A 85.3(3) . . . . ?
Si1A C17A C18A C23A -92.2(3) . . . . ?
C1A Si1A C17A C18A 173.82(18) . . . . ?
C1A C2A B2A O3A -57.1(5) . . . . ?
C1A C2A B2A O4A 131.0(5) . . . . ?
C1A C2A B2A O3B 16.2(4) . . . . ?
C1A C2A B2A O4B -168.5(3) . . . . ?
C1A B1A O1A C3A 176.7(3) . . . . ?
C1A B1A O2A C4A -161.0(2) . . . . ?
C1A B1A O1B C3B 173.3(4) . . . . ?
C1A B1A O2B C4B 172.2(4) . . . . ?
C2A C1A B1A O1A 82.0(3) . . . . ?
C2A C1A B1A O2A -110.4(3) . . . . ?
C2A C1A B1A O1B 140.0(5) . . . . ?
C2A C1A B1A O2B -43.7(5) . . . . ?
C2A B2A O3A C9A -158.0(4) . . . . ?
C2A B2A O4A C10A 179.5(5) . . . . ?
C2A B2A O3B C9B -169.8(3) . . . . ?
C2A B2A O4B C10B -172.5(3) . . . . ?
C15A Si1A C1A C2A -124.3(2) . . . . ?
C15A Si1A C1A B1A 54.49(19) . . . . ?
C15A Si1A C17A C18A 54.6(2) . . . . ?
C16A Si1A C1A C2A -4.5(2) . . . . ?
C16A Si1A C1A B1A 174.31(18) . . . . ?
C16A Si1A C17A C18A -64.7(2) . . . . ?
C17A Si1A C1A C2A 115.7(2) . . . . ?
C17A Si1A C1A B1A -65.43(19) . . . . ?
C17A C18A C19A C20A -176.7(3) . . . . ?
C17A C18A C23A C22A 178.1(3) . . . . ?
C18A C19A C20A C21A -1.4(6) . . . . ?
C19A C18A C23A C22A 0.6(4) . . . . ?
C19A C20A C21A C22A 0.5(6) . . . . ?
C20A C21A C22A C23A 0.9(5) . . . . ?
C21A C22A C23A C18A -1.5(4) . . . . ?
C23A C18A C19A C20A 0.8(5) . . . . ?
B1A C1A C2A B2A -4.3(4) . . . . ?
B1A O1A C3A C4A -19.8(4) . . . . ?
B1A O1A C3A C7A -147.3(5) . . . . ?
B1A O1A C3A C8A 96.4(4) . . . . ?
B1A O2A C4A C3A -19.2(4) . . . . ?
B1A O2A C4A C5A -142.1(4) . . . . ?
B1A O2A C4A C6A 97.8(4) . . . . ?
B1A O1B C3B C4B 15.3(8) . . . . ?
B1A O1B C3B C5B 140.2(10) . . . . ?
B1A O1B C3B C6B -106.8(11) . . . . ?
B1A O2B C4B C3B 19.9(8) . . . . ?
B1A O2B C4B C7B 145.3(10) . . . . ?
B1A O2B C4B C8B -98.2(10) . . . . ?
B2A O3A C9A C10A -29.7(7) . . . . ?
B2A O3A C9A C11A 88.8(8) . . . . ?
B2A O3A C9A C12A -149.2(6) . . . . ?
B2A O4A C10A C9A -25.7(9) . . . . ?
B2A O4A C10A C13A 95.0(9) . . . . ?
B2A O4A C10A C14A -144.7(9) . . . . ?
B2A O3B C9B C10B -24.7(4) . . . . ?
B2A O3B C9B C11B 95.0(4) . . . . ?
B2A O3B C9B C12B -147.3(3) . . . . ?
B2A O4B C10B C9B -18.2(4) . . . . ?
B2A O4B C10B C13B 98.8(4) . . . . ?
B2A O4B C10B C14B -141.2(4) . . . . ?
O1A B1A O2A C4A 7.2(4) . . . . ?
O1A C3A C4A O2A 23.9(4) . . . . ?
O1A C3A C4A C5A 142.0(4) . . . . ?
O1A C3A C4A C6A -91.9(4) . . . . ?
O2A B1A O1A C3A 9.1(4) . . . . ?
O3A B2A O4A C10A 7.2(9) . . . . ?
O3A C9A C10A O4A 32.6(8) . . . . ?
O3A C9A C10A C13A -82.3(7) . . . . ?
O3A C9A C10A C14A 146.9(7) . . . . ?
O4A B2A O3A C9A 14.7(7) . . . . ?
C7A C3A C4A O2A 146.0(6) . . . . ?
C7A C3A C4A C5A -95.9(7) . . . . ?
C7A C3A C4A C6A 30.1(7) . . . . ?
C8A C3A C4A O2A -89.1(5) . . . . ?
C8A C3A C4A C5A 29.0(6) . . . . ?
C8A C3A C4A C6A 155.0(5) . . . . ?
C11A C9A C10A O4A -83.3(8) . . . . ?
C11A C9A C10A C13A 161.8(6) . . . . ?
C11A C9A C10A C14A 31.1(9) . . . . ?
C12A C9A C10A O4A 147.5(7) . . . . ?
C12A C9A C10A C13A 32.6(9) . . . . ?
C12A C9A C10A C14A -98.1(9) . . . . ?
O1B B1A O2B C4B -11.0(7) . . . . ?
O1B C3B C4B O2B -19.9(7) . . . . ?
O1B C3B C4B C7B -137.4(10) . . . . ?
O1B C3B C4B C8B 96.5(11) . . . . ?
O2B B1A O1B C3B -3.5(8) . . . . ?
O3B B2A O4B C10B 3.3(4) . . . . ?
O3B C9B C10B O4B 25.6(4) . . . . ?
O3B C9B C10B C13B -88.9(4) . . . . ?
O3B C9B C10B C14B 145.7(4) . . . . ?
O4B B2A O3B C9B 14.4(4) . . . . ?
C5B C3B C4B O2B -131.5(12) . . . . ?
C5B C3B C4B C7B 111.0(14) . . . . ?
C5B C3B C4B C8B -15.1(16) . . . . ?
C6B C3B C4B O2B 99.3(11) . . . . ?
C6B C3B C4B C7B -18.2(14) . . . . ?
C6B C3B C4B C8B -144.2(14) . . . . ?
C11B C9B C10B O4B -88.7(5) . . . . ?
C11B C9B C10B C13B 156.8(4) . . . . ?
C11B C9B C10B C14B 31.4(6) . . . . ?
C12B C9B C10B O4B 141.5(4) . . . . ?
C12B C9B C10B C13B 27.0(6) . . . . ?
C12B C9B C10B C14B -98.3(5) . . . . ?
Si1C C1C C2C B2C -175.34(19) . . . . ?
Si1C C1C B1C O1D 95.3(3) . . . . ?
Si1C C1C B1C O2D -74.7(3) . . . . ?
Si1C C1C B1C O1C -164.1(3) . . . . ?
Si1C C1C B1C O2C 9.8(4) . . . . ?
Si1C C17C C18C C19C 92.2(3) . . . . ?
Si1C C17C C18C C23C -85.2(3) . . . . ?
C1C Si1C C17C C18C -174.25(17) . . . . ?
C1C C2C B2C O3C -113.2(4) . . . . ?
C1C C2C B2C O4C 71.8(4) . . . . ?
C1C C2C B2C O3D -9.9(6) . . . . ?
C1C C2C B2C O4D -178.2(4) . . . . ?
C1C B1C O1D C3D 178.6(3) . . . . ?
C1C B1C O2D C4D 161.9(3) . . . . ?
C1C B1C O1C C3C 173.6(3) . . . . ?
C1C B1C O2C C4C 172.6(3) . . . . ?
C2C C1C B1C O1D -84.0(4) . . . . ?
C2C C1C B1C O2D 106.1(4) . . . . ?
C2C C1C B1C O1C 16.6(4) . . . . ?
C2C C1C B1C O2C -169.4(3) . . . . ?
C2C B2C O3C C9C 177.5(4) . . . . ?
C2C B2C O4C C10C 162.0(3) . . . . ?
C2C B2C O3D C9D 177.3(4) . . . . ?
C2C B2C O4D C10D 175.7(4) . . . . ?
C15C Si1C C1C C2C 2.9(2) . . . . ?
C15C Si1C C1C B1C -176.35(17) . . . . ?
C15C Si1C C17C C18C 64.8(2) . . . . ?
C16C Si1C C1C C2C 123.3(2) . . . . ?
C16C Si1C C1C B1C -56.00(19) . . . . ?
C16C Si1C C17C C18C -54.8(2) . . . . ?
C17C Si1C C1C C2C -116.8(2) . . . . ?
C17C Si1C C1C B1C 63.99(19) . . . . ?
C17C C18C C19C C20C -178.0(3) . . . . ?
C17C C18C C23C C22C 177.2(3) . . . . ?
C18C C19C C20C C21C 0.9(5) . . . . ?
C19C C18C C23C C22C -0.3(5) . . . . ?
C19C C20C C21C C22C -0.6(6) . . . . ?
C20C C21C C22C C23C -0.2(6) . . . . ?
C21C C22C C23C C18C 0.6(6) . . . . ?
C23C C18C C19C C20C -0.4(4) . . . . ?
B1C C1C C2C B2C 3.9(4) . . . . ?
B1C O1D C3D C4D 25.0(5) . . . . ?
B1C O1D C3D C5D 146.4(6) . . . . ?
B1C O1D C3D C6D -95.6(7) . . . . ?
B1C O2D C4D C3D 23.6(5) . . . . ?
B1C O2D C4D C7D 144.0(5) . . . . ?
B1C O2D C4D C8D -96.5(5) . . . . ?
B1C O1C C3C C4C 13.0(5) . . . . ?
B1C O1C C3C C5C 135.2(6) . . . . ?
B1C O1C C3C C6C -103.7(5) . . . . ?
B1C O2C C4C C3C 19.7(5) . . . . ?
B1C O2C C4C C7C 143.0(5) . . . . ?
B1C O2C C4C C8C -106.0(8) . . . . ?
B2C O3C C9C C10C 24.3(6) . . . . ?
B2C O3C C9C C11C 141.1(5) . . . . ?
B2C O3C C9C C12C -91.0(9) . . . . ?
B2C O4C C10C C9C 27.7(5) . . . . ?
B2C O4C C10C C13C 152.3(5) . . . . ?
B2C O4C C10C C14C -91.2(4) . . . . ?
B2C O3D C9D C10D 15.0(8) . . . . ?
B2C O3D C9D C11D 125.4(10) . . . . ?
B2C O3D C9D C12D -110.3(8) . . . . ?
B2C O4D C10D C9D 3.9(8) . . . . ?
B2C O4D C10D C13D 126.7(7) . . . . ?
B2C O4D C10D C14D -111.3(10) . . . . ?
O3C B2C O4C C10C -13.8(4) . . . . ?
O3C C9C C10C O4C -31.0(6) . . . . ?
O3C C9C C10C C13C -148.7(5) . . . . ?
O3C C9C C10C C14C 82.7(6) . . . . ?
O4C B2C O3C C9C -7.0(5) . . . . ?
O1D B1C O2D C4D -8.5(6) . . . . ?
O1D C3D C4D O2D -29.0(5) . . . . ?
O1D C3D C4D C7D -143.2(5) . . . . ?
O1D C3D C4D C8D 85.5(6) . . . . ?
O2D B1C O1D C3D -11.4(6) . . . . ?
C11C C9C C10C O4C -143.7(5) . . . . ?
C11C C9C C10C C13C 98.6(7) . . . . ?
C11C C9C C10C C14C -29.9(7) . . . . ?
C12C C9C C10C O4C 88.6(8) . . . . ?
C12C C9C C10C C13C -29.1(9) . . . . ?
C12C C9C C10C C14C -157.7(8) . . . . ?
C5D C3D C4D O2D -140.9(8) . . . . ?
C5D C3D C4D C7D 104.9(9) . . . . ?
C5D C3D C4D C8D -26.4(9) . . . . ?
C6D C3D C4D O2D 83.7(6) . . . . ?
C6D C3D C4D C7D -30.6(8) . . . . ?
C6D C3D C4D C8D -161.9(6) . . . . ?
O1C B1C O2C C4C -12.6(5) . . . . ?
O1C C3C C4C O2C -19.2(5) . . . . ?
O1C C3C C4C C7C -136.8(6) . . . . ?
O1C C3C C4C C8C 105.6(9) . . . . ?
O2C B1C O1C C3C -1.1(5) . . . . ?
O3D B2C O4D C10D 5.7(8) . . . . ?
O3D C9D C10D O4D -10.4(8) . . . . ?
O3D C9D C10D C13D -128.8(8) . . . . ?
O3D C9D C10D C14D 105.3(8) . . . . ?
O4D B2C O3D C9D -13.6(8) . . . . ?
C5C C3C C4C O2C -139.8(6) . . . . ?
C5C C3C C4C C7C 102.6(8) . . . . ?
C5C C3C C4C C8C -14.9(11) . . . . ?
C6C C3C C4C O2C 91.6(5) . . . . ?
C6C C3C C4C C7C -26.0(7) . . . . ?
C6C C3C C4C C8C -143.6(9) . . . . ?
C11D C9D C10D O4D -116.8(10) . . . . ?
C11D C9D C10D C13D 124.8(11) . . . . ?
C11D C9D C10D C14D -1.0(12) . . . . ?
C12D C9D C10D O4D 110.4(10) . . . . ?
C12D C9D C10D C13D -8.0(12) . . . . ?
C12D C9D C10D C14D -133.9(11) . . . . ?

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
-2 0 0 441.4 2.7
2 0 0 437.06 3.32
-2 0 0 447.78 3.12
2 0 0 433.63 3.28
-2 0 0 456.78 3.15
-2 0 0 432.26 3.05
-3 0 0 0.83 0.15
3 0 0 0.87 0.18
-3 0 0 0.81 0.18
3 0 0 1.16 0.22
-3 0 0 0.95 0.18
-3 0 0 0.74 0.16
3 0 0 0.79 0.16
4 0 0 1249.14 7.97
4 0 0 1239.88 7.81
-4 0 0 1262.38 7.33
-4 0 0 1249.26 7.33
-5 0 0 0.59 0.22
5 0 0 0.48 0.18
-5 0 0 0.57 0.2
5 0 0 0.68 0.24
5 0 0 0.41 0.15
-5 0 0 0.38 0.17
-6 0 0 6416.46 20.26
6 0 0 6331.41 21.82
-7 0 0 0.47 0.22
7 0 0 0.32 0.22
7 0 0 0.49 0.26
7 0 0 0.5 0.22
-7 0 0 0.67 0.28
8 0 0 1606.18 12.76
8 0 0 1589.56 13.13
-8 0 0 1585.42 11.63
-9 0 0 -0.02 0.23
9 0 0 0.01 0.21
-9 0 0 0.32 0.24
10 0 0 108.52 3.86
-10 0 0 99.42 3.23
10 0 0 102.25 3.64
-10 0 0 112.75 3.54
-11 0 0 10 1.08
11 0 0 10.15 1.23
11 0 0 11.63 1.35
-11 0 0 8.55 1.03
11 0 0 8.05 0.96
-12 0 0 52.26 2.56
12 0 0 51.8 2.85
12 0 0 55.96 3.1
-12 0 0 71.25 3.08
13 0 0 33.71 2.42
-13 0 0 34.07 2.15
13 0 0 34 2.55
13 0 0 35.88 2.22
-13 0 0 38.4 2.37
14 0 0 38.27 2.81
-14 0 0 40.05 2.44
14 0 0 37.2 2.65
-14 0 0 42.15 2.59
14 0 0 52.9 2.77
14 0 0 51.85 1.67
15 0 0 5.85 1.14
15 0 0 4.23 1.02
-15 0 0 5.71 0.96
15 0 0 5.12 0.94
-15 0 0 4.5 0.9
-16 0 0 6.56 1.05
16 0 0 7.32 1.37
16 0 0 8.78 1.38
16 0 0 7.76 1.17
-16 0 0 6.18 1.1
17 0 0 0.44 0.55
17 0 0 1.01 0.58
-17 0 0 1.51 0.56
-17 0 0 0.45 0.29
17 0 0 0.77 0.47
18 0 0 0.25 0.33
-18 0 0 -0.37 0.3
18 0 0 0.35 0.44
18 0 0 1.63 0.7
-18 0 0 1.87 0.63
19 0 0 12.78 1.91
-19 0 0 13.01 1.66
19 0 0 13.06 2.02
-19 0 0 14.01 1.81
19 0 0 13.77 1.76
-20 0 0 687.28 12.1
20 0 0 687.56 14.4
20 0 0 701.59 12.78
-20 0 0 688.26 12.7
21 0 0 1.39 0.77
21 0 0 0.79 0.58
-21 0 0 1.73 0.63
21 0 0 1 0.53
-21 0 0 1.69 0.67
22 0 0 15.27 2.4
22 0 0 13.7 1.96
-22 0 0 15.18 2.04
23 0 0 -0.59 0.57
-23 0 0 0.54 0.39
23 0 0 1.04 0.6
24 0 0 161.79 7.99
-24 0 0 155.15 6.71
24 0 0 158.09 6.92
-25 0 0 1.9 0.42
25 0 0 2.81 1.26
-25 0 0 1.48 0.69
25 0 0 1.98 0.45
25 0 0 0.94 0.67
-25 0 0 2.14 0.43
25 0 0 3.02 0.55
-26 0 0 73.3 2.25
26 0 0 80.36 5.93
26 0 0 76.85 2.74
26 0 0 74.47 4.99
26 0 0 71.08 2.5
-26 0 0 75.59 2.39
-27 0 0 1.06 0.32
27 0 0 0.47 0.6
27 0 0 0.76 0.31
27 0 0 0.61 0.55
-27 0 0 1.21 0.38
27 0 0 1.41 0.4
-28 0 0 64.74 2.18
28 0 0 68.56 5.62
28 0 0 60.74 2.5
28 0 0 54.2 4.43
28 0 0 62.66 2.42
-28 0 0 60.03 2.19
-29 0 0 2.27 0.47
29 0 0 2.75 0.6
-29 0 0 2.55 0.48
29 0 0 2.19 0.49
-30 0 0 693.83 7.17
30 0 0 697.52 8.44
30 0 0 687.34 8.04
-30 0 0 687.25 7.47
-31 0 0 0.98 0.36
31 0 0 1.54 0.56
31 0 0 1.59 0.5
-31 0 0 1.34 0.43
-32 0 0 64.63 2.16
-32 0 0 68.94 2.33
32 0 0 65.53 2.44
-33 0 0 16.92 1.11
33 0 0 17.18 1.31
-33 0 0 18.65 1.21
33 0 0 17.23 1.25
-34 0 0 157.7 3.24
-34 0 0 148.95 3.29
34 0 0 155.22 3.78
34 0 0 155.31 3.59
-35 0 0 0.65 0.29
35 0 0 0.61 0.26
35 0 0 0.87 0.31
-35 0 0 1.15 0.36
-36 0 0 18.46 1.04
36 0 0 19.2 1.24
-36 0 0 17.94 1.08
36 0 0 19.54 1.19
-37 0 0 0.86 0.28
37 0 0 0.34 0.23
-37 0 0 0.57 0.23
37 0 0 0.61 0.21
-38 0 0 23.83 1.05
-38 0 0 24.94 1.13
38 0 0 24.89 1.26
38 0 0 23.09 1.14
-39 0 0 0.72 0.21
39 0 0 0.77 0.26
39 0 0 0.84 0.23
-39 0 0 1.04 0.25
-40 0 0 37.44 1.1
-40 0 0 40.55 1.21
40 0 0 37.59 1.2
-41 0 0 0.22 0.13
-41 0 0 0.06 0.11
0 -1 0 0.1 0.11
0 -1 0 0.11 0.11
0 -1 0 0.15 0.11
0 1 0 0.25 0.11
0 1 0 0.06 0.11
0 -1 0 0.01 0.07
1 1 0 0.46 0.13
-1 -1 0 0.6 0.19
1 -1 0 0.62 0.16
1 1 0 0.12 0.09
-1 1 0 0.14 0.1
-1 -1 0 0.3 0.11
1 -1 0 0.3 0.13
-1 -1 0 0.18 0.1
1 1 0 0.26 0.06
-1 -1 0 0.35 0.14
-1 1 0 0.29 0.13
2 1 0 1186.5 5.43
2 -1 0 1170.36 4.64
2 -1 0 1161.54 6.55
2 1 0 1139.98 6.26
2 -1 0 1188.12 6.87
-2 -1 0 1162.03 7.81
2 -1 0 1154.37 6.3
-2 1 0 1173.51 7.23
-2 1 0 1184.21 6.86
2 1 0 1134.52 7.73
-2 -1 0 1158.89 6.51
-2 -1 0 1161.34 7.26
-2 1 0 1169.05 6.41
-2 1 0 1155.68 7.48
2 -1 0 1188.67 7.38
-2 -1 0 1164.3 6.61
3 -1 0 0.12 0.14
-3 1 0 0.04 0.13
3 1 0 0.27 0.07
-3 1 0 -0.01 0.12
-3 -1 0 0.16 0.15
3 -1 0 0.17 0.06
3 -1 0 0.07 0.11
3 -1 0 0.32 0.15
-3 1 0 -0.02 0.12
3 -1 0 0.28 0.18
3 1 0 -0.33 0.19
-3 -1 0 0.11 0.11
-3 -1 0 -0.03 0.11
-3 1 0 0.07 0.09
-3 -1 0 0.05 0.11
4 -1 0 1.19 0.28
4 -1 0 1.1 0.28
-4 1 0 1.6 0.34
-4 1 0 1.19 0.29
-4 -1 0 1.52 0.33
4 -1 0 2.11 0.32
4 1 0 1.68 0.31
-4 1 0 1.84 0.37
4 1 0 1.61 0.38
4 -1 0 1.51 0.32
-4 -1 0 1.89 0.37
5 -1 0 0.95 0.3
-5 1 0 1.03 0.31
-5 -1 0 1.17 0.38
5 1 0 1.2 0.32
5 1 0 1.04 0.28
-5 -1 0 1.23 0.35
-5 -1 0 1.04 0.17
5 1 0 1.03 0.35
5 -1 0 1.37 0.3
-5 1 0 0.91 0.32
6 -1 0 1817.86 12.4
6 1 0 1786.07 11.5
-6 1 0 1770.5 11.31
6 -1 0 1817.33 12.13
-6 -1 0 1824.07 13.13
-6 -1 0 1838.17 7.98
6 1 0 1805.55 13
6 -1 0 1851.97 10.86
-6 1 0 1750.43 12.74
6 1 0 1888.47 11.66
-6 -1 0 1895.74 13.14
7 1 0 0.4 0.21
7 -1 0 0.36 0.24
-7 -1 0 0.65 0.3
-7 1 0 0.66 0.29
7 -1 0 0.26 0.29
7 1 0 0.78 0.35
7 -1 0 0.06 0.14
7 1 0 0.04 0.25
-7 1 0 0.15 0.16
-7 -1 0 0.35 0.17
7 1 0 -0.02 0.18
8 -1 0 988.07 10.61
-8 1 0 979.76 9.06
-8 -1 0 970.48 10.65
-8 1 0 976.61 9.38
-8 1 0 947.8 7.14
8 1 0 995.1 10.01
8 1 0 980.34 10.08
8 -1 0 999.47 10.32
-8 1 0 1002.63 10.76
8 1 0 1031.43 9.74
8 -1 0 1022.07 9.18
9 1 0 3.53 0.66
9 -1 0 2.82 0.66
9 1 0 3.74 0.71
-9 -1 0 3.27 0.71
-9 1 0 3.53 0.61
9 -1 0 2.73 0.61
-9 1 0 2.66 0.43
9 -1 0 3.26 0.58
-9 -1 0 3.61 0.51
-9 1 0 3.35 0.68
9 1 0 3.37 0.6
-10 -1 0 236.87 5.71
10 1 0 239.74 5.68
10 1 0 241.73 5.6
-10 1 0 247.19 5.02
-10 1 0 232.32 4.13
10 -1 0 241.55 5.7
10 -1 0 243.41 5.9
-10 -1 0 242.08 4.31
10 -1 0 241.78 4.99
10 1 0 245.06 5.21
-10 1 0 240.91 5.76
11 1 0 3.44 0.74
-11 -1 0 2.92 0.66
11 -1 0 2.66 0.68
11 1 0 3.49 0.75
-11 1 0 2.51 0.46
11 -1 0 2.53 0.68
-11 1 0 2.43 0.55
-11 1 0 1.36 0.48
11 -1 0 1.54 0.45
-11 -1 0 1.98 0.45
11 1 0 1.81 0.51
-12 -1 0 872.68 11.75
-12 1 0 913.05 10.39
-12 1 0 904.86 8.97
12 -1 0 881.86 12.55
12 1 0 887.77 11.85
12 1 0 893.77 12.18
12 -1 0 892.65 12.13
-12 -1 0 874.1 9.27
12 -1 0 842.85 10.23
12 1 0 859.46 10.69
-12 1 0 828.45 11.62
13 -1 0 4.49 0.94
-13 1 0 4.56 0.79
-13 -1 0 4.27 0.89
13 1 0 4.92 0.98
13 1 0 3.76 0.85
13 -1 0 4.49 0.99
-13 1 0 4.21 0.64
-13 -1 0 5.42 0.79
13 1 0 4.48 0.82
13 -1 0 5.04 0.84
-13 1 0 4.48 0.94
14 1 0 106.65 4.65
14 1 0 110.64 4.59
14 -1 0 111.21 4.87
14 -1 0 112.17 4.68
-14 -1 0 110.08 4.47
-14 1 0 115.45 3.54
-14 1 0 111.02 3.92
14 -1 0 110.22 4.08
14 1 0 111.63 4.18
-14 -1 0 109.57 3.63
-14 1 0 109.72 4.54
-15 1 0 11.12 1.12
-15 1 0 10.01 1.24
15 -1 0 10.63 1.53
-15 -1 0 11.45 1.5
15 1 0 10.6 1.51
15 -1 0 11.49 1.65
15 1 0 10.37 1.55
15 -1 0 11.83 1.4
-15 -1 0 11.29 1.24
15 1 0 10.18 1.31
-15 1 0 8.95 1.36
15 1 0 12.25 1.2
16 -1 0 917.15 15.36
16 1 0 927.75 14.39
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6 -2 -7 206.8 5.83
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15 -1 -9 25.94 2.7
14 -1 -9 5.81 1.37
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14 1 -9 5.37 1
14 -1 -9 6.66 1.34
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13 -1 -9 8.43 1.57
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13 1 -9 8.72 1.57
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13 -1 -9 7.31 1.41
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11 1 -9 41.31 3.28
11 -1 -9 39.46 3.12
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10 -1 -9 37.2 3.07
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7 -1 -9 12.94 1.74
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6 -1 -9 13.06 1.71
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5 -1 -9 51.1 3.52
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3 -1 -9 7.27 1.35
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3 1 -9 8.51 1.39
3 -1 -9 8.01 1.35
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1 1 -9 1.64 0.63
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1 -1 -9 2.01 0.84
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1 -1 9 33.29 2.76
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1 1 9 35.99 2.85
1 -1 9 38.76 2.97
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-1 1 -9 34.8 2.93
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2 -1 9 43.23 3.17
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3 -1 9 27.67 2.56
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3 -1 9 21.85 2.31
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4 1 9 3.96 1.01
4 -1 9 5.49 1.16
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-6 -1 -9 21.21 2.47
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7 -1 9 53.3 3.7
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-7 -1 -9 49.99 3.83
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8 1 9 72.42 4.57
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8 -1 9 62.69 4.14
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9 -1 9 18.16 2.33
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-9 -1 -9 21.82 2.65
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10 -1 9 4.47 1.3
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11 1 9 11.15 1.93
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-13 -1 -9 0.38 0.74
-13 -1 -9 0.31 0.42
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-15 -1 -9 19.95 3.18
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15 -1 9 23.54 1.45
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11 -2 -9 8.5 1.45
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10 2 -9 30.58 2.84
10 -2 -9 31.69 2.74
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9 -2 -9 57.3 4.11
9 2 -9 53.28 3.85
9 2 -9 56.63 3.94
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9 2 -9 58.34 3.87
9 -2 -9 58.75 3.67
8 -2 -9 6.3 1.37
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8 2 -9 8.98 1.55
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8 2 -9 8.28 1.49
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8 -2 -9 6.11 1.23
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8 2 -9 8.38 1.43
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7 -2 -9 12.52 1.89
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7 2 -9 15.41 2.05
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7 2 -9 10.05 1.59
7 -2 -9 11.38 1.62
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6 -2 -9 48.06 3.69
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6 2 -9 48.59 3.4
6 -2 -9 44.44 3.17
5 -2 -9 10.63 1.77
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5 -2 -9 8.62 1.46
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5 -2 -9 8.56 1.6
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4 -2 -9 7.15 1.32
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3 2 -9 23.41 2.47
3 -2 -9 16.07 1.94
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3 -2 -9 17.09 2.21
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2 -2 -9 25.74 2.43
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2 -2 -9 27.68 2.88
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1 2 -9 21.14 2.32
1 -2 -9 21.17 2.24
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1 -2 -9 23.16 2.63
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1 2 -9 22.2 2.43
1 2 -9 20.57 2.12
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0 2 -9 20.7 2.17
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0 -2 -9 23.55 2.67
0 -2 9 26.04 1.97
0 2 -9 25.41 2.68
1 2 9 37.44 3.12
1 -2 9 37.93 2.93
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1 2 9 39.77 3.02
1 -2 9 38.41 3
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1 -2 9 40.82 2.45
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7 -2 9 12.19 1.7
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8 -2 9 10.94 1.79
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8 -2 9 11.92 1.73
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9 -2 9 13.53 2.02
9 -2 9 11.93 1.88
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10 -2 9 23.09 2.59
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12 2 9 14.7 2.26
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13 -2 9 12.4 1.08
13 -2 9 10.94 0.97
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14 -2 9 1.26 0.39
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15 -2 9 18.91 1.29
15 -2 9 19.33 1.38
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17 -2 9 11.67 1.08
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18 -2 9 29.54 1.66
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19 -2 9 29.6 1.62
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19 -2 9 32.13 1.74
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20 -2 9 14.87 1.23
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34 -3 -9 12.49 1
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24 -3 -9 156.51 7.94
24 -3 -9 174.01 4.21
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23 -3 -9 36.19 4.46
23 -3 -9 37.29 4.35
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23 -3 -9 32.63 3.66
23 -3 -9 38.04 1.96
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22 -3 -9 41.88 3.91
22 -3 -9 42.41 2.04
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21 -3 -9 70.4 2.6
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15 -3 -9 91.92 5.68
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15 -3 -9 91.57 4.87
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14 -3 -9 238.74 8.92
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11 -3 -9 11.69 1.69
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6 3 -9 48.85 3.75
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5 3 -9 46.19 3.79
5 -3 -9 45.04 3.26
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5 -3 -9 39.02 3.69
5 3 -9 43.85 3.62
5 3 -9 44.33 3.25
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4 3 -9 102.36 5.25
-4 -3 9 113.74 5.4
4 3 -9 108.89 5.76
4 -3 -9 121.36 5.33
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4 -3 -9 125.22 6.55
-4 -3 9 118.35 4.87
4 3 -9 104.25 5.54
4 3 -9 120.69 5.26
3 3 -9 43.5 3.66
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-3 -3 9 40.67 2.81
3 3 -9 37.4 3.2
3 -3 -9 37.5 3.01
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3 -3 -9 37.87 3.62
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3 3 -9 37.19 3.34
3 3 -9 39.42 2.99
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2 3 -9 11.47 1.82
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2 3 -9 8.25 1.59
2 -3 -9 9.57 1.52
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2 3 -9 7.32 1.48
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2 -3 -9 7.52 1.62
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2 3 -9 8.42 1.38
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1 3 -9 11.57 1.83
1 3 -9 14.47 1.78
1 -3 -9 13.69 1.84
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1 -3 -9 11.86 2.08
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1 3 -9 13 2.04
0 3 9 60.41 4.01
0 -3 9 64.92 3.79
0 3 -9 60.68 4.24
0 3 -9 66.93 3.74
0 -3 -9 65.09 4.11
0 3 9 67.37 3.9
0 -3 9 65.56 3.86
0 -3 -9 66.48 4.87
0 -3 9 66.18 3.67
0 3 -9 65.17 4.55
1 3 9 69.85 4.34
1 -3 9 63.45 3.83
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1 3 9 61.62 3.76
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1 -3 9 63.2 3.6
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2 3 9 17.59 2.2
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2 -3 9 14.73 1.88
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2 3 9 13.19 1.78
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2 -3 9 14.27 1.76
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3 3 9 10.26 1.74
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3 -3 9 10.6 1.6
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3 3 9 11.57 1.65
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3 -3 9 8.76 1.4
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4 3 9 117.83 5.67
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4 -3 9 111.99 5.39
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4 -3 9 112.49 4.95
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5 3 9 175.98 7.01
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5 -3 9 162.3 6.59
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-5 -3 -9 177.59 8.3
5 -3 9 166.89 6.13
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5 3 9 165.73 6.14
6 3 9 153.6 6.6
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6 -3 9 150.33 6.5
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-6 -3 -9 164.22 7.25
-6 -3 -9 155.46 7.87
6 -3 9 153.49 5.92
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6 3 9 146.18 5.86
7 3 9 25.1 2.73
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7 -3 9 28.01 2.91
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7 -3 9 24.63 2.38
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7 3 9 23.62 2.38
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8 3 9 4.2 1.19
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8 -3 9 3.25 0.89
9 3 9 75.12 4.79
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-9 -3 -9 62.13 5.24
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10 3 9 66.04 4.54
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-10 -3 -9 75.21 5.36
-10 -3 -9 75.73 5.86
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11 -3 9 31.29 1.68
11 -3 9 32.08 1.58
11 -3 9 32.46 1.74
-11 -3 -9 39.32 1.69
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11 3 9 36.75 3.47
11 3 9 31.42 1.57
-11 -3 -9 35.49 4.16
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-11 -3 -9 30.15 3.82
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-11 -3 -9 38.08 1.73
11 -3 9 32.34 1.65
12 -3 9 25.77 1.53
12 -3 9 27.55 1.48
12 -3 9 26.89 1.6
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12 3 9 24.47 1.42
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-12 -3 -9 28.51 1.46
-12 -3 -9 26.62 3.29
-12 -3 -9 26.9 3.53
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12 -3 9 28.1 1.58
12 -3 9 26.9 1.49
-12 -3 -9 31.24 1.58
13 -3 9 18.79 1.31
13 -3 9 19.96 1.29
13 -3 9 19.17 1.38
-13 -3 -9 20.58 3.21
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-13 -3 -9 21 1.29
13 3 9 19.23 1.25
-13 -3 -9 23.78 1.35
-13 -3 -9 21.7 3.09
-13 -3 -9 25.74 3.57
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-13 3 -9 23.52 3.17
13 -3 9 19.35 1.35
-13 -3 -9 23.7 1.41
13 -3 9 22.41 1.37
14 -3 9 86.07 2.82
14 -3 9 83.8 2.6
14 -3 9 87.25 2.91
-14 -3 -9 84.62 6.73
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14 3 9 85.3 6.46
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14 3 9 87.76 2.64
-14 -3 -9 84.21 2.54
-14 -3 -9 83.21 6.06
-14 -3 -9 90.54 6.87
-14 3 -9 80.88 6.4
-14 3 -9 85.67 6.23
14 -3 9 90.66 2.86
14 -3 9 90.82 2.75
-14 -3 -9 75.9 2.51
15 -3 9 73.33 2.62
15 -3 9 74.39 2.72
15 -3 9 75.94 2.51
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15 3 9 94.12 6.9
-15 -3 -9 86.37 2.64
15 3 9 76.57 2.48
-15 -3 -9 90.86 2.67
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15 -3 9 75.45 2.67
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15 -3 9 79.45 2.6
16 -3 9 75.22 2.49
16 -3 9 75.22 2.65
16 -3 9 74.67 2.73
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16 3 9 74.09 2.44
-16 -3 -9 73.72 2.41
16 -3 9 75.36 2.66
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16 -3 9 74.18 2.53
16 3 9 76.54 2.52
17 -3 9 3.78 0.67
17 -3 9 3.7 0.62
17 -3 9 3.46 0.63
17 3 9 3.62 0.6
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17 -3 9 3.17 0.61
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17 -3 9 3.49 0.62
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18 -3 9 0.95 0.3
18 -3 9 1.44 0.49
18 -3 9 1.43 0.4
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18 -3 9 1.01 0.35
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19 -3 9 36.41 1.84
19 -3 9 35.62 1.69
19 -3 9 37.58 1.93
19 3 9 37.2 1.7
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19 -3 9 37.15 1.88
19 -3 9 36.8 1.78
19 3 9 36.89 1.75
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20 -3 9 57.34 2.27
20 -3 9 56.71 2.12
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20 3 9 59.63 2.1
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20 -3 9 60.71 2.39
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20 -3 9 58.75 2.22
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21 -3 9 50.1 2.09
21 -3 9 50.02 1.92
21 -3 9 50.37 2.18
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21 3 9 50.21 1.88
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22 3 9 2.87 0.51
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23 3 9 21.39 1.15
23 -3 9 21.66 1.31
23 -3 9 20.52 1.16
23 -3 9 22.38 1.41
23 3 9 22.7 1.32
23 -3 9 21.27 1.34
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24 -3 9 5.3 0.63
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26 -3 9 12.42 0.93
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27 -3 9 1.91 0.4
27 3 9 1.78 0.34
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29 -3 9 5.74 0.47
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29 3 9 5.47 0.49
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30 3 9 5.5 0.43
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31 -3 9 2.9 0.33
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32 -3 9 0.06 0.11
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31 -4 -9 9.83 0.87
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30 -4 -9 5.15 0.68
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29 -4 -9 16.05 1.18
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28 -4 -9 30.2 1.64
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27 -4 -9 19.45 1.37
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26 -4 -9 37.91 1.9
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23 -4 -9 35.7 1.85
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22 -4 -9 198.51 4.13
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22 -4 -9 191.43 4.23
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21 -4 -9 48.67 2.06
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21 -4 -9 48.71 5.22
21 -4 -9 53.74 5.11
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17 -4 -9 102.68 7.13
17 -4 -9 97.26 6.41
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17 -4 -9 103.35 3
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15 -4 -9 27.24 3.55
15 -4 -9 24.66 3.15
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13 -4 -9 83 5.48
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12 -4 -9 163.13 8.33
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11 -4 -9 83.79 5.98
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9 -4 -9 6.39 1.74
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3 -4 -9 6.59 1.68
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2 -4 -9 90.95 6.08
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1 -4 -9 25.72 2.68
1 -4 -9 22.4 2.98
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3 -4 9 88.53 4.91
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2 -2 10 5.73 1.27
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2 -2 10 8 1.51
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3 -2 10 25.15 2.62
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4 -2 10 13.54 1.96
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7 -2 10 62.37 4.44
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-7 -2 -10 72.18 5.03
-7 -2 -10 74.27 5.41
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8 -2 10 13.44 2.17
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-8 -2 -10 16.11 2.47
-8 -2 -10 18.47 2.68
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9 -2 10 127.11 6.61
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-9 -2 -10 120.75 6.75
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11 -2 10 4.95 0.69
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11 -2 10 4.18 0.59
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12 -2 10 50.15 2.16
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13 -2 10 1.14 0.33
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14 -2 10 38.81 1.93
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19 -2 10 69.73 2.54
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20 -2 10 88.96 2.69
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23 -2 10 91.34 2.48
23 -2 10 89.76 2.49
23 -2 10 91.61 2.69
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23 -2 10 91.53 2.69
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19 0 -22 3.53 0.35
-18 0 22 3.16 0.33
18 0 -22 1.91 0.27
-17 0 22 4.25 0.38
17 0 -22 2.09 0.29
-16 0 22 38.73 1.14
16 0 -22 27.11 1
-15 0 22 1.54 0.25
15 0 -22 0.27 0.16
14 0 -22 6.02 0.49
-14 0 22 7.95 0.44
-13 0 22 2.47 0.32
-13 0 22 2.17 0.26
-12 0 22 44.8 1.23
-12 0 22 38.4 1.04
-11 0 22 0.43 0.18
11 0 -22 0.44 0.18
-11 0 22 0.44 0.16
-10 0 22 35.06 1
-10 0 22 33.36 1.02
-9 0 22 2.83 0.31
-9 0 22 2.88 0.34
-8 0 22 8.17 0.5
-8 0 22 7.77 0.51
-7 0 22 1.57 0.25
7 0 -22 0.85 0.25
-7 0 22 1.49 0.26
-6 0 22 44.26 1.14
-6 0 22 42.5 1.18
-5 0 22 2.54 0.29
-5 0 22 1.97 0.28
-4 0 22 4.7 0.38
-4 0 22 4.36 0.39
-3 0 22 6.85 0.44
-3 0 22 6.63 0.46
-2 0 22 4.25 0.34
-2 0 22 4.08 0.37
-1 0 22 5.28 0.38
-1 0 22 4.37 0.37
0 0 22 17.35 0.63
0 0 22 17.47 0.69
1 0 22 20.84 0.7
-22 -1 22 1.11 0.17
-22 1 22 1.01 0.17
-22 -1 22 1.35 0.19
-21 -1 22 23.34 0.74
-21 1 22 22.66 0.73
-21 -1 22 22.06 0.71
-20 -1 22 1.74 0.23
-20 1 22 1.63 0.22
20 -1 -22 2.39 0.31
-19 -1 22 1.88 0.25
-19 1 22 1.7 0.24
19 -1 -22 1.51 0.27
-18 -1 22 6.6 0.45
-18 1 22 6.97 0.47
18 -1 -22 5.9 0.49
-17 1 22 3.49 0.35
17 -1 -22 2.97 0.36
-16 -1 22 0.24 0.17
-16 1 22 0.3 0.15
16 -1 -22 0.09 0.14
-16 -1 22 0.5 0.15
-15 -1 22 0.61 0.2
-15 1 22 0.47 0.17
15 -1 -22 0.48 0.19
-15 -1 22 0.56 0.16
-14 -1 22 25.25 0.91
-14 1 22 24.64 0.91
14 -1 -22 22.67 1
-14 -1 22 21.98 0.79
-13 -1 22 0.03 0.13
-13 1 22 0.18 0.16
13 -1 -22 0.25 0.17
-13 -1 22 0.02 0.12
-12 -1 22 29.24 0.97
-12 1 22 28.75 0.98
-12 -1 22 26.26 0.9
-11 -1 22 0.53 0.2
-11 1 22 0.51 0.18
11 -1 -22 0.48 0.21
-11 -1 22 0.6 0.21
-10 -1 22 25.23 0.9
-10 1 22 24.99 0.88
10 -1 -22 20.1 0.96
-10 -1 22 22.64 0.87
-10 1 22 19.5 0.69
-9 -1 22 0.15 0.15
9 -1 -22 -0.07 0.18
-9 -1 22 -0.3 0.16
-9 1 22 0.12 0.13
-8 -1 22 29.93 0.99
8 -1 -22 22.99 1.01
-8 -1 22 28.23 0.98
-8 1 22 23.44 0.8
-7 -1 22 0.27 0.17
7 -1 -22 0.34 0.19
-7 -1 22 0.29 0.16
-7 1 22 0.3 0.13
-6 -1 22 0.35 0.16
6 -1 -22 0.15 0.15
-6 -1 22 0.63 0.17
-6 1 22 0.14 0.12
-5 -1 22 2.78 0.33
5 -1 -22 1.68 0.3
-5 -1 22 2.6 0.31
-5 1 22 2.44 0.29
-4 -1 22 8.44 0.52
-4 -1 22 7.58 0.5
-4 1 22 7.2 0.45
-3 -1 22 2.04 0.27
3 -1 -22 1.2 0.23
-3 -1 22 1.73 0.26
-3 1 22 1.57 0.23
-2 -1 22 1.59 0.25
-2 -1 22 1.79 0.25
-2 1 22 1.77 0.23
-1 -1 22 17.72 0.7
-1 1 22 15.73 0.64
0 -1 22 1.6 0.21
0 -1 22 1.74 0.22
0 1 22 1.07 0.19
-20 -2 22 1.06 0.18
-20 2 22 0.66 0.15
20 -2 -22 0.67 0.19
-19 -2 22 10.18 0.5
-19 2 22 9.44 0.48
19 -2 -22 8.68 0.56
-18 -2 22 0.9 0.19
-18 2 22 0.99 0.18
18 -2 -22 0.9 0.22
-17 -2 22 11.73 0.56
-17 2 22 11.44 0.56
-16 2 22 20.52 0.77
16 -2 -22 18.8 0.86
-16 -2 22 18.53 0.66
-15 -2 22 2.12 0.26
-15 2 22 1.52 0.24
15 -2 -22 1.52 0.27
-15 -2 22 1.41 0.21
-14 -2 22 0.93 0.21
-14 2 22 0.85 0.19
14 -2 -22 0.87 0.21
-14 -2 22 0.96 0.19
-13 -2 22 3.31 0.32
-13 2 22 2.08 0.27
13 -2 -22 1.72 0.29
-13 -2 22 2.75 0.29
-12 -2 22 31.52 0.93
-12 2 22 29.56 0.92
12 -2 -22 28.57 1.11
-12 -2 22 29.26 0.93
-11 2 22 1.18 0.21
11 -2 -22 0.97 0.28
-11 -2 22 1.25 0.21
10 -2 -22 32.42 1.17
-10 -2 22 35.93 1.05
9 -2 -22 1.43 0.28
-9 -2 22 2.21 0.29
-8 -2 22 1.54 0.25
8 -2 -22 1.01 0.23
-8 -2 22 1.66 0.25
-7 -2 22 0.81 0.19
7 -2 -22 0.81 0.22
-7 -2 22 1.03 0.2
-6 -2 22 24.01 0.84
-6 -2 22 23.75 0.84
-5 -2 22 9.72 0.54
-5 -2 22 10.07 0.55
-4 -2 22 2.18 0.25
-4 -2 22 2.45 0.28
-3 -2 22 11.45 0.55
-3 -2 22 10.78 0.53
-2 -2 22 1.74 0.22
2 -2 -22 1.02 0.2
-2 -2 22 1.57 0.21
-15 3 22 2.5 0.25
15 -3 -22 1.82 0.25
-14 3 22 7.77 0.42
-14 -3 22 8.07 0.42
-13 3 22 1.85 0.22
-13 -3 22 1.76 0.22
-12 3 22 8.76 0.44
12 -3 -22 9 0.55
11 -3 -22 -0.11 0.11
-11 -3 22 0.13 0.11
10 -3 -22 9.11 0.56
-10 -3 22 13.46 0.57
9 -3 -22 1.07 0.21
-9 -3 22 0.95 0.18
8 -3 -22 5.26 0.41
-8 -3 22 7.54 0.43
7 -3 -22 1.5 0.23
-7 -3 22 2.85 0.27

_iucr_refine_instructions_details 
;
TITL DATA-V.res in P2(1)/c
    data-v.res
    created by SHELXL-2018/3 at 14:15:31 on 29-Jul-2022
REM Formula found by SHELXT: C62 B3 O7 Si2
CELL 1.54184 34.3594 8.4664 18.3153 90 105.437 90
ZERR 8 0.0003 0.0001 0.0002 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H B O Si
UNIT 184 304 16 32 8
RIGU 0.001 0.002 O3C O4C C9C > C14C
RIGU 0.001 0.002 O3A O4A C9A > C14A
RIGU 0.001 0.002 O1C O2C C3C > C8C
RIGU 0.001 0.002 O1D O2D C3D > C8D
RIGU 0.001 0.002 O3D O4D C9D > C14D
RIGU 0.001 0.002 O1A O2A C3A > C8A
RIGU 0.001 0.002 O3B O4B C9B > C14B
RIGU 0.001 0.002 O1B O2B C3B > C8B
ISOR 0.01 0.02 C7B C8B C5B C6B
ISOR 0.01 0.02 O2B O1B O4D O3D

L.S. 10 0 0
PLAN  19
SIZE 0.4 0.3 0.08
TEMP -143.15
BOND
CONF
list 4
fmap 2 53
acta
TWIN 1 0 1 0 -1 0 0 0 -1 2
OMIT -1 1 2
OMIT 9 1 2
REM <olex2.extras>
REM <HklSrc "%.\\DATA-V.hkl">
REM </olex2.extras>

WGHT    0.094900    2.405700
BASF   0.28202
FVAR       0.27694   0.44499   0.45410
SI1A  5    0.898950    0.713497    0.559735    11.00000    0.02199    0.05275 =
         0.02408   -0.00726    0.00220   -0.00043
C1A   1    0.862666    0.669636    0.464913    11.00000    0.02436    0.04460 =
         0.02551   -0.00462    0.00462   -0.00328
C2A   1    0.830737    0.765318    0.437193    11.00000    0.02487    0.04506 =
         0.02857   -0.00683    0.00171   -0.00100
AFIX  43
H2A   2    0.826527    0.847452    0.469602    11.00000   -1.20000
AFIX   0
C15A  1    0.951032    0.728462    0.547642    11.00000    0.02729    0.05094 =
         0.03497   -0.00574    0.00423   -0.00366
AFIX 137
H15A  2    0.958139    0.629087    0.526949    11.00000   -1.50000
H15B  2    0.970181    0.749086    0.596865    11.00000   -1.50000
H15C  2    0.952141    0.815076    0.512757    11.00000   -1.50000
AFIX   0
C16A  1    0.886163    0.903109    0.599371    11.00000    0.04190    0.07996 =
         0.04015   -0.02604   -0.00073    0.01265
AFIX 137
H16A  2    0.886544    0.988993    0.563695    11.00000   -1.50000
H16B  2    0.906024    0.924765    0.647668    11.00000   -1.50000
H16C  2    0.859191    0.895365    0.607613    11.00000   -1.50000
AFIX   0
C17A  1    0.896264    0.547838    0.626944    11.00000    0.04003    0.07416 =
         0.03237   -0.00459    0.00611   -0.02007
AFIX  23
H17A  2    0.869022    0.546551    0.635583    11.00000   -1.20000
H17B  2    0.900188    0.446064    0.603250    11.00000   -1.20000
AFIX   0
C18A  1    0.927446    0.562364    0.702352    11.00000    0.02971    0.04281 =
         0.03175    0.00073    0.00590   -0.00270
C19A  1    0.920464    0.652702    0.760379    11.00000    0.07434    0.07609 =
         0.03179    0.00011    0.00504    0.03610
AFIX  43
H19A  2    0.895061    0.702840    0.754260    11.00000   -1.20000
AFIX   0
C20A  1    0.950740    0.670532    0.828182    11.00000    0.14358    0.05346 =
         0.03222   -0.00604   -0.01191    0.01254
AFIX  43
H20A  2    0.946177    0.734500    0.867712    11.00000   -1.20000
AFIX   0
C21A  1    0.987159    0.594807    0.837217    11.00000    0.07519    0.06822 =
         0.06599    0.03397   -0.04019   -0.03359
AFIX  43
H21A  2    1.007705    0.605982    0.883300    11.00000   -1.20000
AFIX   0
C22A  1    0.993863    0.504501    0.780803    11.00000    0.03303    0.08984 =
         0.07267    0.04861    0.00040    0.00019
AFIX  43
H22A  2    1.018925    0.451304    0.787680    11.00000   -1.20000
AFIX   0
C23A  1    0.964555    0.489651    0.713756    11.00000    0.04611    0.05289 =
         0.05297    0.02038    0.02069    0.01242
AFIX  43
H23A  2    0.969902    0.427886    0.674216    11.00000   -1.20000
AFIX   0
B1A   3    0.871947    0.522904    0.421134    11.00000    0.02325    0.03704 =
         0.02556    0.00390    0.00436    0.00031
B2A   3    0.799985    0.755048    0.357364    11.00000    0.02673    0.03243 =
         0.02814    0.00074    0.00354   -0.00023
PART 1
O1A   4    0.891502    0.533323    0.366114   -31.00000    0.03210    0.02866 =
         0.03892   -0.00197    0.01593   -0.00023
O2A   4    0.867211    0.382256    0.447300   -31.00000    0.04385    0.03426 =
         0.03164   -0.00081    0.01368   -0.00365
PART 0
PART 2
O3A   4    0.812684    0.761797    0.293957    31.00000    0.02962    0.14886 =
         0.02653    0.00045    0.00332    0.00959
O4A   4    0.761452    0.757717    0.345542    31.00000    0.02448    0.18055 =
         0.02883    0.00561    0.00125    0.00072
PART 0
PART 1
C3A   1    0.895874    0.369853    0.343878   -31.00000    0.03579    0.03023 =
         0.03647   -0.00263    0.01456    0.00298
C4A   1    0.890292    0.276445    0.413124   -31.00000    0.04254    0.02903 =
         0.03685    0.00031    0.01000    0.00128
C5A   1    0.866818    0.121626    0.394216   -31.00000    0.07589    0.03075 =
         0.05904   -0.00035    0.02803   -0.01453
AFIX 137
H5AA  2    0.866387    0.067334    0.441251   -31.00000   -1.50000
H5AB  2    0.879938    0.054061    0.364372   -31.00000   -1.50000
H5AC  2    0.839089    0.144295    0.364911   -31.00000   -1.50000
AFIX   0
C6A   1    0.931190    0.248216    0.469698   -31.00000    0.05227    0.03903 =
         0.07504    0.00107   -0.01242    0.00898
AFIX 137
H6AA  2    0.946865    0.346386    0.477038   -31.00000   -1.50000
H6AB  2    0.945871    0.166227    0.450160   -31.00000   -1.50000
H6AC  2    0.927091    0.213912    0.518214   -31.00000   -1.50000
AFIX   0
C7A   1    0.934966    0.348710    0.320265   -31.00000    0.04235    0.04842 =
         0.04915    0.00655    0.02507    0.01121
AFIX 137
H7AA  2    0.934668    0.418527    0.277442   -31.00000   -1.50000
H7AB  2    0.937266    0.238718    0.305273   -31.00000   -1.50000
H7AC  2    0.958047    0.375317    0.362930   -31.00000   -1.50000
AFIX   0
C8A   1    0.860441    0.337731    0.273208   -31.00000    0.06735    0.05511 =
         0.03373    0.00137    0.00480   -0.00486
AFIX 137
H8AA  2    0.835283    0.328228    0.288467   -31.00000   -1.50000
H8AB  2    0.865458    0.239299    0.249061   -31.00000   -1.50000
H8AC  2    0.858133    0.425316    0.237322   -31.00000   -1.50000
AFIX   0
PART 0
PART 2
C9A   1    0.776765    0.812593    0.234588    31.00000    0.04084    0.07697 =
         0.03011    0.00969   -0.00654   -0.01394
C10A  1    0.743957    0.746890    0.262791    31.00000    0.03403    0.08964 =
         0.03151    0.00904   -0.00644   -0.01050
C11A  1    0.775892    0.991941    0.232054    31.00000    0.16740    0.07463 =
         0.05643    0.02329   -0.03420   -0.02904
AFIX 137
H11A  2    0.777902    1.033421    0.282879    31.00000   -1.50000
H11B  2    0.750525    1.027444    0.197262    31.00000   -1.50000
H11C  2    0.798686    1.030652    0.214387    31.00000   -1.50000
AFIX   0
C12A  1    0.779843    0.737908    0.158557    31.00000    0.04310    0.16493 =
         0.03464   -0.00402    0.00330    0.00702
AFIX 137
H12A  2    0.804515    0.775106    0.146861    31.00000   -1.50000
H12B  2    0.756300    0.769082    0.117768    31.00000   -1.50000
H12C  2    0.780649    0.622568    0.163230    31.00000   -1.50000
AFIX   0
C13A  1    0.734897    0.576648    0.244779    31.00000    0.12155    0.09325 =
         0.05735    0.01492   -0.03135   -0.04276
AFIX 137
H13A  2    0.759095    0.513396    0.266532    31.00000   -1.50000
H13B  2    0.726613    0.562319    0.189704    31.00000   -1.50000
H13C  2    0.713037    0.542469    0.266278    31.00000   -1.50000
AFIX   0
C14A  1    0.705453    0.849343    0.243168    31.00000    0.06917    0.21728 =
         0.05645   -0.01700   -0.01472    0.06489
AFIX 137
H14A  2    0.712869    0.960478    0.240237    31.00000   -1.50000
H14B  2    0.691183    0.836721    0.282552    31.00000   -1.50000
H14C  2    0.687841    0.815931    0.194247    31.00000   -1.50000
AFIX   0
O1B   4    0.908857    0.475460    0.417246    31.00000    0.02514    0.11340 =
         0.11459   -0.08122   -0.00401    0.01006
O2B   4    0.844729    0.413442    0.382900    31.00000    0.03967    0.08144 =
         0.11765   -0.06800    0.02344   -0.01355
PART 0
PART 1
O3B   4    0.795644    0.628329    0.312214   -31.00000    0.03259    0.03727 =
         0.02499   -0.00719   -0.00268    0.00981
O4B   4    0.772015    0.874203    0.327879   -31.00000    0.02976    0.03299 =
         0.03102   -0.00212   -0.00150    0.00676
PART 0
PART 2
C3B   1    0.908485    0.324581    0.379503    31.00000    0.04003    0.06196 =
         0.03745   -0.01410    0.00863    0.01569
C4B   1    0.863684    0.305723    0.340420    31.00000    0.03917    0.05312 =
         0.05724   -0.02665    0.01439   -0.00613
C5B   1    0.936102    0.349462    0.336976    31.00000    0.06137    0.14789 =
         0.09883   -0.02361    0.04724   -0.00349
AFIX 137
H5BA  2    0.922092    0.394149    0.287619    31.00000   -1.50000
H5BB  2    0.948557    0.248705    0.329542    31.00000   -1.50000
H5BC  2    0.957062    0.423015    0.363883    31.00000   -1.50000
AFIX   0
C6B   1    0.926278    0.195653    0.436564    31.00000    0.20214    0.18471 =
         0.15033    0.09220    0.00200    0.07486
AFIX 137
H6BA  2    0.910711    0.188316    0.474167    31.00000   -1.50000
H6BB  2    0.954430    0.221300    0.462058    31.00000   -1.50000
H6BC  2    0.925147    0.094342    0.410200    31.00000   -1.50000
AFIX   0
C7B   1    0.845513    0.154203    0.342022    31.00000    0.15109    0.08363 =
         0.23660   -0.07080    0.10805   -0.06543
AFIX 137
H7BA  2    0.843628    0.131916    0.393476    31.00000   -1.50000
H7BB  2    0.862060    0.073015    0.326637    31.00000   -1.50000
H7BC  2    0.818401    0.153869    0.307050    31.00000   -1.50000
AFIX   0
C8B   1    0.853872    0.360329    0.258349    31.00000    0.15285    0.21520 =
         0.04321   -0.01386   -0.01833    0.02179
AFIX 137
H8BA  2    0.824925    0.382899    0.240133    31.00000   -1.50000
H8BB  2    0.861095    0.277068    0.227155    31.00000   -1.50000
H8BC  2    0.869280    0.456177    0.254921    31.00000   -1.50000
AFIX   0
PART 0
PART 1
C9B   1    0.769554    0.675317    0.237832   -31.00000    0.02185    0.04020 =
         0.02147   -0.00259   -0.00222    0.00201
C10B  1    0.745199    0.815789    0.257967   -31.00000    0.02827    0.04328 =
         0.02902   -0.00134    0.00080    0.00696
C11B  1    0.797501    0.722077    0.190447   -31.00000    0.03953    0.07385 =
         0.04058    0.00454    0.01772    0.00534
AFIX 137
H11D  2    0.781787    0.738330    0.137888   -31.00000   -1.50000
H11E  2    0.817375    0.638096    0.192352   -31.00000   -1.50000
H11F  2    0.811496    0.820184    0.210317   -31.00000   -1.50000
AFIX   0
C12B  1    0.745153    0.529241    0.204516   -31.00000    0.04755    0.04311 =
         0.04209   -0.00655   -0.00099   -0.00706
AFIX 137
H12D  2    0.733262    0.482258    0.242498   -31.00000   -1.50000
H12E  2    0.762939    0.452115    0.189785   -31.00000   -1.50000
H12F  2    0.723601    0.559615    0.159887   -31.00000   -1.50000
AFIX   0
C13B  1    0.705882    0.756757    0.276402   -31.00000    0.02385    0.06147 =
         0.05471    0.00011    0.00738    0.00362
AFIX 137
H13D  2    0.686412    0.722827    0.229566   -31.00000   -1.50000
H13E  2    0.694208    0.842728    0.299520   -31.00000   -1.50000
H13F  2    0.712318    0.667617    0.311704   -31.00000   -1.50000
AFIX   0
C14B  1    0.735193    0.943679    0.199706   -31.00000    0.05661    0.05664 =
         0.04057    0.01097    0.00039    0.01132
AFIX 137
H14D  2    0.760186    0.986553    0.191505   -31.00000   -1.50000
H14E  2    0.720397    1.028024    0.217355   -31.00000   -1.50000
H14F  2    0.718437    0.900313    0.152057   -31.00000   -1.50000
AFIX   0

PART 0
SI1C  5    0.601159    0.212673    0.160286    11.00000    0.02577    0.03784 =
         0.03185   -0.00452    0.01177   -0.00147
C1C   1    0.636502    0.164065    0.100812    11.00000    0.02701    0.03700 =
         0.03299   -0.00106    0.00988    0.00194
C2C   1    0.668762    0.255382    0.103334    11.00000    0.03289    0.03529 =
         0.04024   -0.00110    0.01575    0.00006
AFIX  43
H2C   2    0.673480    0.338972    0.139225    11.00000   -1.20000
AFIX   0
C15C  1    0.616421    0.400017    0.214063    11.00000    0.04403    0.04887 =
         0.04627   -0.01429    0.01675   -0.00771
AFIX 137
H15D  2    0.644265    0.390477    0.245527    11.00000   -1.50000
H15E  2    0.598403    0.420151    0.246476    11.00000   -1.50000
H15F  2    0.614605    0.487758    0.178411    11.00000   -1.50000
AFIX   0
C16C  1    0.548981    0.234905    0.097369    11.00000    0.02784    0.05166 =
         0.03969   -0.00176    0.00994    0.00116
AFIX 137
H16D  2    0.548432    0.321318    0.061508    11.00000   -1.50000
H16E  2    0.530340    0.258649    0.128138    11.00000   -1.50000
H16F  2    0.540751    0.136431    0.069396    11.00000   -1.50000
AFIX   0
C17C  1    0.602711    0.046358    0.230061    11.00000    0.04251    0.04390 =
         0.04445    0.00714    0.01791    0.00885
AFIX  23
H17C  2    0.597527   -0.054870    0.202091    11.00000   -1.20000
H17D  2    0.630090    0.040894    0.265280    11.00000   -1.20000
AFIX   0
C18C  1    0.572327    0.066286    0.275143    11.00000    0.03635    0.03501 =
         0.03560    0.00779    0.01334    0.00337
C19C  1    0.534229   -0.000302    0.250581    11.00000    0.04227    0.07248 =
         0.05001    0.02153    0.00680   -0.01281
AFIX  43
H19C  2    0.527629   -0.061967    0.205627    11.00000   -1.20000
AFIX   0
C20C  1    0.505935    0.021339    0.290058    11.00000    0.03813    0.12616 =
         0.10011    0.07749    0.03021    0.01588
AFIX  43
H20C  2    0.480191   -0.026979    0.272267    11.00000   -1.20000
AFIX   0
C21C  1    0.513762    0.109630    0.353594    11.00000    0.11777    0.07568 =
         0.13438    0.05656    0.10660    0.04265
AFIX  43
H21C  2    0.493781    0.124475    0.380193    11.00000   -1.20000
AFIX   0
C22C  1    0.551232    0.177646    0.379046    11.00000    0.19832    0.05196 =
         0.09492   -0.00637    0.11257   -0.01245
AFIX  43
H22C  2    0.557233    0.240445    0.423635    11.00000   -1.20000
AFIX   0
C23C  1    0.580300    0.155484    0.340309    11.00000    0.08582    0.05942 =
         0.04597   -0.00785    0.03450   -0.02584
AFIX  43
H23C  2    0.606151    0.202507    0.358945    11.00000   -1.20000
AFIX   0
B1C   3    0.626837    0.016044    0.047941    11.00000    0.02693    0.03475 =
         0.03211    0.00018    0.01084   -0.00086
B2C   3    0.699507    0.240652    0.054275    11.00000    0.03170    0.02761 =
         0.04754    0.00373    0.01890    0.00106
PART 2
O3C   4    0.737321    0.203288    0.076754   -21.00000    0.03640    0.09837 =
         0.03722    0.02595    0.01856    0.02743
O4C   4    0.687666    0.281769   -0.023882   -21.00000    0.02964    0.06532 =
         0.04078    0.00907    0.01099    0.00142
PART 0
PART 1
O1D   4    0.606777    0.027063   -0.024196    21.00000    0.07050    0.03008 =
         0.04102   -0.00412   -0.01371    0.00947
O2D   4    0.633416   -0.124023    0.077383    21.00000    0.07208    0.03272 =
         0.04473    0.00149   -0.00348    0.00406
PART 0
PART 2
C9C   1    0.754138    0.196929    0.011418   -21.00000    0.03637    0.07591 =
         0.04109    0.00938    0.02171    0.01229
C10C  1    0.726029    0.303756   -0.043898   -21.00000    0.03729    0.05684 =
         0.03967    0.00699    0.01663   -0.00405
C11C  1    0.799104    0.271734    0.039721   -21.00000    0.03618    0.13413 =
         0.05775    0.01006    0.02289   -0.00224
AFIX 137
H11G  2    0.797184    0.382888    0.053285   -21.00000   -1.50000
H11H  2    0.812558    0.264170   -0.001087   -21.00000   -1.50000
H11I  2    0.814739    0.213346    0.084068   -21.00000   -1.50000
AFIX   0
C12C  1    0.751298    0.015987   -0.028587   -21.00000    0.12696    0.07300 =
         0.12237   -0.00782    0.03665    0.03350
AFIX 137
H12G  2    0.769922    0.010369   -0.060784   -21.00000   -1.50000
H12H  2    0.723664   -0.002957   -0.059397   -21.00000   -1.50000
H12I  2    0.758659   -0.064395    0.011216   -21.00000   -1.50000
AFIX   0
C13C  1    0.718548    0.267420   -0.127048   -21.00000    0.05779    0.09648 =
         0.03609    0.00289    0.01555   -0.01558
AFIX 137
H13G  2    0.704232    0.166529   -0.138405   -21.00000   -1.50000
H13H  2    0.744418    0.260541   -0.139907   -21.00000   -1.50000
H13I  2    0.702131    0.351563   -0.156898   -21.00000   -1.50000
AFIX   0
C14C  1    0.736859    0.481262   -0.030735   -21.00000    0.10320    0.05526 =
         0.07324    0.00717    0.05285   -0.01939
AFIX 137
H14G  2    0.713428    0.545719   -0.055851   -21.00000   -1.50000
H14H  2    0.759525    0.506548   -0.051767   -21.00000   -1.50000
H14I  2    0.744466    0.503637    0.023728   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C3D   1    0.604966   -0.134908   -0.053933    21.00000    0.04390    0.03108 =
         0.04198   -0.00167    0.01047   -0.00229
C4D   1    0.609128   -0.230938    0.017997    21.00000    0.04520    0.02634 =
         0.04816    0.00055    0.01297   -0.00300
C5D   1    0.563964   -0.141929   -0.113563    21.00000    0.05355    0.06100 =
         0.04898    0.02428   -0.00206   -0.00914
AFIX 137
H5DA  2    0.542658   -0.106768   -0.090817    21.00000   -1.50000
H5DB  2    0.558530   -0.250694   -0.131725    21.00000   -1.50000
H5DC  2    0.564557   -0.072803   -0.156171    21.00000   -1.50000
AFIX   0
C6D   1    0.640635   -0.146482   -0.089755    21.00000    0.08090    0.09261 =
         0.06643   -0.05280    0.04534   -0.03380
AFIX 137
H6DA  2    0.666012   -0.150894   -0.049643    21.00000   -1.50000
H6DB  2    0.640758   -0.053656   -0.121658    21.00000   -1.50000
H6DC  2    0.637839   -0.242264   -0.120767    21.00000   -1.50000
AFIX   0
C7D   1    0.634255   -0.384915    0.022477    21.00000    0.06200    0.03293 =
         0.05541    0.00271    0.00515    0.00813
AFIX 137
H7DA  2    0.641579   -0.424503    0.074639    21.00000   -1.50000
H7DB  2    0.658843   -0.362648    0.006823    21.00000   -1.50000
H7DC  2    0.618193   -0.464718   -0.011206    21.00000   -1.50000
AFIX   0
C8D   1    0.569497   -0.259103    0.038247    21.00000    0.06526    0.03810 =
         0.09718   -0.02035    0.04435   -0.02280
AFIX 137
H8DA  2    0.575108   -0.299030    0.090236    21.00000   -1.50000
H8DB  2    0.553366   -0.336817    0.003328    21.00000   -1.50000
H8DC  2    0.554503   -0.159593    0.034211    21.00000   -1.50000
AFIX   0
PART 0
PART 2
O1C   4    0.652867   -0.058181    0.014390   -21.00000    0.05532    0.05162 =
         0.10119   -0.04801    0.04142   -0.02134
O2C   4    0.590989   -0.069399    0.033217   -21.00000    0.03858    0.07476 =
         0.08255   -0.04910    0.01771   -0.01982
PART 0
PART 1
O3D   4    0.702364    0.130925    0.011551    21.00000    0.06453    0.08096 =
         0.11040   -0.06696    0.06523   -0.04574
O4D   4    0.732210    0.344213    0.066036    21.00000    0.08802    0.08061 =
         0.11095   -0.05942    0.08092   -0.05317
PART 0
PART 2
C3C   1    0.634556   -0.200907   -0.023402   -21.00000    0.04165    0.03893 =
         0.04552   -0.02418   -0.00342    0.00387
C4C   1    0.589733   -0.184675   -0.024706   -21.00000    0.04551    0.03798 =
         0.04261   -0.01371    0.00480   -0.01058
C5C   1    0.641319   -0.214582   -0.100784   -21.00000    0.08464    0.10598 =
         0.06359   -0.02268    0.03174   -0.01578
AFIX 137
H5CA  2    0.670375   -0.217006   -0.096323   -21.00000   -1.50000
H5CB  2    0.629157   -0.123608   -0.131572   -21.00000   -1.50000
H5CC  2    0.628842   -0.312064   -0.124997   -21.00000   -1.50000
AFIX   0
C6C   1    0.655427   -0.333139    0.030368   -21.00000    0.08663    0.06104 =
         0.08273   -0.00783   -0.01809    0.01883
AFIX 137
H6CA  2    0.638567   -0.362705    0.063743   -21.00000   -1.50000
H6CB  2    0.681711   -0.295791    0.060977   -21.00000   -1.50000
H6CC  2    0.659311   -0.425249    0.000673   -21.00000   -1.50000
AFIX   0
C7C   1    0.568937   -0.335752   -0.004625   -21.00000    0.08972    0.06505 =
         0.13556    0.00958    0.01453   -0.03438
AFIX 137
H7CA  2    0.585128   -0.378976    0.043542   -21.00000   -1.50000
H7CB  2    0.566640   -0.414612   -0.044719   -21.00000   -1.50000
H7CC  2    0.541947   -0.308808   -0.000052   -21.00000   -1.50000
AFIX   0
C8C   1    0.562852   -0.145606   -0.096931   -21.00000    0.05043    0.19294 =
         0.06093    0.01332   -0.01522   -0.01342
AFIX 137
H8CA  2    0.538177   -0.098263   -0.089426   -21.00000   -1.50000
H8CB  2    0.555969   -0.241674   -0.127498   -21.00000   -1.50000
H8CC  2    0.576065   -0.070218   -0.123161   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C9D   1    0.733118    0.159360   -0.028049    21.00000    0.03464    0.06369 =
         0.04751   -0.02381    0.02174   -0.01150
C10D  1    0.757004    0.296538    0.017577    21.00000    0.03599    0.06350 =
         0.04468   -0.01896    0.02432   -0.01852
C11D  1    0.757381    0.023109   -0.009233    21.00000    0.05575    0.06748 =
         0.12363   -0.00861    0.04190   -0.00066
AFIX 137
H11J  2    0.778115    0.040985    0.038389    21.00000   -1.50000
H11K  2    0.770373    0.000514   -0.049671    21.00000   -1.50000
H11L  2    0.740505   -0.066790   -0.003352    21.00000   -1.50000
AFIX   0
C12D  1    0.714502    0.186505   -0.108643    21.00000    0.19728    0.11104 =
         0.05262   -0.00798   -0.01710   -0.05957
AFIX 137
H12J  2    0.698283    0.094287   -0.130368    21.00000   -1.50000
H12K  2    0.735630    0.203409   -0.134729    21.00000   -1.50000
H12L  2    0.697115    0.280013   -0.114844    21.00000   -1.50000
AFIX   0
C13D  1    0.763112    0.433316   -0.027434    21.00000    0.10951    0.06951 =
         0.11287   -0.00248    0.05193   -0.04016
AFIX 137
H13J  2    0.736846    0.477069   -0.054616    21.00000   -1.50000
H13K  2    0.777790    0.400108   -0.063956    21.00000   -1.50000
H13L  2    0.778778    0.514042    0.006235    21.00000   -1.50000
AFIX   0
C14D  1    0.795309    0.234993    0.064167    21.00000    0.04422    0.21146 =
         0.09544    0.02681    0.00007   -0.00850
AFIX 137
H14J  2    0.807991    0.313885    0.102235    21.00000   -1.50000
H14K  2    0.813251    0.211743    0.031958    21.00000   -1.50000
H14L  2    0.790381    0.138064    0.089563    21.00000   -1.50000
AFIX   0
HKLF 4




REM  DATA-V.res in P2(1)/c
REM wR2 = 0.1592, GooF = S = 1.030, Restrained GooF = 1.079 for all data
REM R1 = 0.0579 for 10363 Fo > 4sig(Fo) and 0.0594 for all 10722 data
REM 868 parameters refined using 504 restraints

END  
     
WGHT      0.0949      2.4055 

REM Highest difference peak  0.568,  deepest hole -0.265,  1-sigma level  0.047
Q1    1   0.6005 -0.3388  0.0445  11.00000  0.05    0.57
Q2    1   0.6620 -0.3174 -0.0357  11.00000  0.05    0.50
Q3    1   0.9027  0.4020  0.4428  11.00000  0.05    0.43
Q4    1   0.8954  0.1597  0.4426  11.00000  0.05    0.41
Q5    1   0.6607 -0.1170  0.0583  11.00000  0.05    0.40
Q6    1   0.8574  0.4650  0.3523  11.00000  0.05    0.39
Q7    1   0.6007  0.3101  0.1650  11.00000  0.05    0.39
Q8    1   0.8993  0.8118  0.5658  11.00000  0.05    0.38
Q9    1   0.5607 -0.2405 -0.0675  11.00000  0.05    0.35
Q10   1   0.6975  0.1863 -0.0239  11.00000  0.05    0.35
Q11   1   0.5816  0.0208 -0.0075  11.00000  0.05    0.34
Q12   1   0.8191  0.7466  0.4043  11.00000  0.05    0.27
Q13   1   0.8599  0.8425  0.4599  11.00000  0.05    0.25
Q14   1   0.6794  0.2412  0.0799  11.00000  0.05    0.24
Q15   1   0.6032  0.0981  0.2026  11.00000  0.05    0.23
Q16   1   0.7016  0.0923  0.0231  11.00000  0.05    0.23
Q17   1   0.5424  0.2034  0.3632  11.00000  0.05    0.22
Q18   1   0.7159  0.1272  0.0420  11.00000  0.05    0.22
Q19   1   0.8813  0.2956  0.3636  11.00000  0.05    0.22

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0579 for 10363 Fo > 4sig(Fo) and 0.0594 for all 78884 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.57, deepest hole -0.27
  REM Mean Shift 0, Max Shift -0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0594
  REM R1_gt = 0.0579
  REM wR_ref = 0.1592
  REM GOOF = 1.030
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 78884
  REM Reflections_gt = 10363
  REM Parameters = n/a
  REM Hole = -0.27
  REM Peak = 0.57
  REM Flack = n/a

  
;
_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 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.816
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7180(13)
2 0.2820(13)

