# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_publication_text
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_publ_contact_author_name        'Herbert W. Roesky'
_publ_contact_author_address     
;Institut f\"ur Anorganische Chemie Universit\"at G\"ottingen
Tammannstrasse 4, 37077 G\"ottingen (Germany) Fax: (+49) 551-393-373
;
_publ_contact_author_email       hroesky@gwdg.de
loop_
_publ_author_name
_publ_author_address
'Herbert W. Roesky'
;Institut f\"ur Anorganische Chemie Universit\"at G\"ottingen
Tammannstrasse 4, 37077 G\"ottingen (Germany) Fax: (+49) 551-393-373
;
'Rajendra S. Ghadwal'
;Institut f\"ur Anorganische Chemie Universit\"at G\"ottingen
Tammannstrasse 4, 37077 G\"ottingen (Germany) Fax: (+49) 551-393-373
;
'Ramachandran Azhakar'
;Institut f\"ur Anorganische Chemie Universit\"at G\"ottingen
Tammannstrasse 4, 37077 G\"ottingen (Germany) Fax: (+49) 551-393-373
;
K.Propper
;Institut f\"ur Anorganische Chemie Universit\"at G\"ottingen
Tammannstrasse 4, 37077 G\"ottingen (Germany) Fax: (+49) 551-393-373
;
'Birger Dittrich'
;Institut f\"ur Anorganische Chemie Universit\"at G\"ottingen
Tammannstrasse 4, 37077 G\"ottingen (Germany) Fax: (+49) 551-393-373
;
'Susanne Klein'
;
Fachbereich Chemie, Philipps-Universit\"at Marburg,
Hans-Meerwein-Stra\&se, 35032 Marburg (Germany)
;
;
G.Frenking
;
;
Fachbereich Chemie, Philipps-Universit\"at Marburg,
Hans-Meerwein-Stra\&se, 35032 Marburg (Germany)
;

data_final
_database_code_depnum_ccdc_archive 'CCDC 846252'
#TrackingRef 'web_deposit_cif_file_0_KevinProepper_1317112314.final_raj11.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 N2, C18 B Cl F15'
_chemical_formula_sum            'C45 H37 B Cl F15 N2'
_chemical_formula_weight         937.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.3598(3)
_cell_length_b                   18.4204(4)
_cell_length_c                   18.8960(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7500(10)
_cell_angle_gamma                90.00
_cell_volume                     4262.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      4.038
_cell_measurement_theta_max      72.081

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3963
_exptl_absorpt_correction_T_max  0.4697
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'

_exptl_special_details           
;
Data were collected with a SMART6000 CCD detector.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37243
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         72.36
_reflns_number_total             8000
_reflns_number_gt                7207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker 2009)'
_computing_cell_refinement       'SAINT (Bruker 2009)'
_computing_data_reduction        'SAINT (Bruker 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker 2009)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.8021P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8000
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.25721(3) 0.18272(2) 0.32423(2) 0.03084(10) Uani 1 1 d . . .
F1 F 0.06973(9) 0.30869(5) 0.48819(6) 0.0427(2) Uani 1 1 d . . .
B1 B 0.16534(14) 0.23014(9) 0.38443(9) 0.0251(3) Uani 1 1 d . . .
N1 N 0.35834(10) 0.26362(6) 0.14387(6) 0.0229(3) Uani 1 1 d . . .
C1 C 0.40189(12) 0.27012(7) 0.21200(8) 0.0233(3) Uani 1 1 d . . .
H1 H 0.3658(16) 0.2697(10) 0.2491(11) 0.028(5) Uiso 1 1 d . . .
F2 F 0.15330(12) 0.41811(6) 0.57080(6) 0.0569(3) Uani 1 1 d . . .
N2 N 0.50991(10) 0.27523(6) 0.21441(6) 0.0239(3) Uani 1 1 d . . .
C2 C 0.24241(12) 0.25429(8) 0.11943(8) 0.0250(3) Uani 1 1 d . . .
F3 F 0.35382(11) 0.47362(6) 0.55525(6) 0.0509(3) Uani 1 1 d . . .
C3 C 0.20311(14) 0.18307(8) 0.11068(9) 0.0308(3) Uani 1 1 d . . .
C4 C 0.27700(15) 0.11702(8) 0.12517(9) 0.0361(4) Uani 1 1 d . . .
H4 H 0.3391(17) 0.1307(10) 0.1588(11) 0.036(5) Uiso 1 1 d . . .
F4 F 0.46545(9) 0.41772(6) 0.45416(6) 0.0449(3) Uani 1 1 d . . .
F5 F 0.38777(8) 0.30829(6) 0.37329(5) 0.0395(2) Uani 1 1 d . . .
C5 C 0.2204(2) 0.05461(10) 0.15860(11) 0.0474(5) Uani 1 1 d . . .
H5A H 0.1551(18) 0.0332(12) 0.1233(12) 0.046(6) Uiso 1 1 d . . .
H5B H 0.193(2) 0.0718(13) 0.2014(15) 0.058(7) Uiso 1 1 d . . .
H5C H 0.274(2) 0.0138(14) 0.1717(14) 0.058(7) Uiso 1 1 d . . .
F6 F 0.07657(9) 0.37985(5) 0.33885(5) 0.0387(2) Uani 1 1 d . . .
C6 C 0.32039(19) 0.09095(11) 0.05748(12) 0.0460(4) Uani 1 1 d . . .
H6A H 0.257(2) 0.0782(13) 0.0198(14) 0.056(7) Uiso 1 1 d . . .
H6B H 0.365(2) 0.0448(14) 0.0669(14) 0.058(7) Uiso 1 1 d . . .
H6C H 0.367(2) 0.1270(15) 0.0366(15) 0.067(8) Uiso 1 1 d . . .
C7 C 0.09209(16) 0.17587(10) 0.08673(11) 0.0414(4) Uani 1 1 d . . .
H7 H 0.0637(19) 0.1288(13) 0.0791(13) 0.050(6) Uiso 1 1 d . . .
F7 F -0.08003(9) 0.40602(6) 0.23338(7) 0.0502(3) Uani 1 1 d . . .
C8 C 0.02575(15) 0.23603(11) 0.07273(11) 0.0430(4) Uani 1 1 d . . .
H8 H -0.053(2) 0.2301(12) 0.0570(13) 0.050(6) Uiso 1 1 d . . .
F8 F -0.19282(9) 0.29521(8) 0.16119(7) 0.0561(3) Uani 1 1 d . . .
F9 F -0.13913(10) 0.15581(7) 0.19754(6) 0.0569(3) Uani 1 1 d . . .
C9 C 0.06776(14) 0.30551(10) 0.08237(10) 0.0357(4) Uani 1 1 d . . .
H9 H 0.0195(16) 0.3476(11) 0.0726(11) 0.033(5) Uiso 1 1 d . . .
C10 C 0.17824(13) 0.31652(8) 0.10642(8) 0.0271(3) Uani 1 1 d . . .
F10 F 0.02000(9) 0.12664(5) 0.30364(5) 0.0387(2) Uani 1 1 d . . .
C12 C 0.19160(16) 0.42122(10) 0.19102(10) 0.0392(4) Uani 1 1 d . . .
H12A H 0.2230(19) 0.4700(14) 0.2012(13) 0.054(6) Uiso 1 1 d . . .
H12B H 0.2184(19) 0.3880(13) 0.2301(14) 0.053(6) Uiso 1 1 d . . .
H12C H 0.1137(19) 0.4258(11) 0.1875(12) 0.044(6) Uiso 1 1 d . . .
F12 F 0.32400(11) 0.05996(6) 0.57544(6) 0.0552(3) Uani 1 1 d . . .
C11 C 0.22353(13) 0.39252(8) 0.12084(8) 0.0277(3) Uani 1 1 d . . .
H11 H 0.3012(15) 0.3908(9) 0.1259(9) 0.023(4) Uiso 1 1 d . . .
F11 F 0.33920(8) 0.16171(6) 0.47837(6) 0.0399(2) Uani 1 1 d . . .
C13 C 0.18661(18) 0.44515(10) 0.06005(11) 0.0426(4) Uani 1 1 d . . .
H13A H 0.2105(18) 0.4278(12) 0.0149(13) 0.046(6) Uiso 1 1 d . . .
H13B H 0.2207(17) 0.4911(12) 0.0714(12) 0.043(5) Uiso 1 1 d . . .
H13C H 0.109(2) 0.4518(13) 0.0531(13) 0.055(7) Uiso 1 1 d . . .
F13 F 0.12427(13) 0.01043(6) 0.60032(6) 0.0607(4) Uani 1 1 d . . .
C14 C 0.44069(13) 0.26488(8) 0.10156(8) 0.0271(3) Uani 1 1 d . . .
H14 H 0.4301(15) 0.2613(10) 0.0506(11) 0.027(4) Uiso 1 1 d . . .
F14 F -0.05933(11) 0.07209(6) 0.52999(6) 0.0498(3) Uani 1 1 d . . .
C15 C 0.53569(13) 0.27193(8) 0.14543(8) 0.0284(3) Uani 1 1 d . . .
H15 H 0.6115(17) 0.2725(10) 0.1347(11) 0.036(5) Uiso 1 1 d . . .
F15 F -0.04723(8) 0.17328(5) 0.43193(5) 0.0347(2) Uani 1 1 d . . .
C17 C 0.61082(14) 0.21671(9) 0.31888(9) 0.0335(4) Uani 1 1 d . . .
C16 C 0.58813(12) 0.28001(8) 0.27908(8) 0.0271(3) Uani 1 1 d . . .
C18 C 0.55361(15) 0.14506(9) 0.29870(10) 0.0359(4) Uani 1 1 d . . .
H18 H 0.4734(18) 0.1556(11) 0.2797(12) 0.041(5) Uiso 1 1 d . . .
C19 C 0.6061(3) 0.10659(13) 0.24142(16) 0.0640(6) Uani 1 1 d . . .
H19A H 0.566(2) 0.0558(17) 0.2280(17) 0.084(9) Uiso 1 1 d . . .
H19B H 0.6752(16) 0.0928(10) 0.2654(10) 0.025(4) Uiso 1 1 d . . .
H19C H 0.611(2) 0.1399(16) 0.1960(17) 0.080(9) Uiso 1 1 d . . .
C20 C 0.5437(2) 0.09569(13) 0.36219(14) 0.0583(6) Uani 1 1 d . . .
H20A H 0.497(2) 0.0543(13) 0.3462(13) 0.053(6) Uiso 1 1 d . . .
H20B H 0.522(2) 0.1215(16) 0.3991(17) 0.074(9) Uiso 1 1 d . . .
H20C H 0.617(2) 0.0763(15) 0.3819(16) 0.069(8) Uiso 1 1 d . . .
C21 C 0.69147(18) 0.22250(10) 0.37790(11) 0.0484(5) Uani 1 1 d . . .
H21 H 0.7117(19) 0.1808(12) 0.4061(13) 0.049(6) Uiso 1 1 d . . .
C22 C 0.74273(19) 0.28797(11) 0.39541(12) 0.0552(6) Uani 1 1 d . . .
H22 H 0.799(2) 0.2923(15) 0.4386(17) 0.076(8) Uiso 1 1 d . . .
C23 C 0.71371(17) 0.35010(10) 0.35686(11) 0.0445(5) Uani 1 1 d . . .
H23 H 0.7514(18) 0.3950(12) 0.3705(12) 0.044(6) Uiso 1 1 d . . .
C24 C 0.63395(13) 0.34802(9) 0.29701(9) 0.0312(3) Uani 1 1 d . . .
C25 C 0.59590(14) 0.41626(8) 0.25558(9) 0.0325(3) Uani 1 1 d . . .
H25 H 0.5841(16) 0.4026(10) 0.2037(11) 0.032(5) Uiso 1 1 d . . .
C26 C 0.48874(16) 0.44493(10) 0.27763(12) 0.0419(4) Uani 1 1 d . . .
H26A H 0.4626(18) 0.4858(12) 0.2456(12) 0.045(6) Uiso 1 1 d . . .
H26B H 0.4980(19) 0.4617(12) 0.3272(14) 0.049(6) Uiso 1 1 d . . .
H26C H 0.4303(19) 0.4098(13) 0.2744(13) 0.051(6) Uiso 1 1 d . . .
C27 C 0.67925(16) 0.47761(10) 0.26321(11) 0.0400(4) Uani 1 1 d . . .
H27A H 0.752(2) 0.4595(13) 0.2467(13) 0.053(6) Uiso 1 1 d . . .
H27B H 0.6942(18) 0.4947(12) 0.3136(13) 0.048(6) Uiso 1 1 d . . .
H27C H 0.6494(18) 0.5202(12) 0.2322(12) 0.045(6) Uiso 1 1 d . . .
C28 C 0.22431(13) 0.30028(8) 0.42734(8) 0.0263(3) Uani 1 1 d . . .
C29 C 0.17059(14) 0.33276(8) 0.47927(9) 0.0324(3) Uani 1 1 d . . .
C30 C 0.21119(17) 0.38977(9) 0.52231(9) 0.0394(4) Uani 1 1 d . . .
C31 C 0.31124(16) 0.41831(8) 0.51408(9) 0.0373(4) Uani 1 1 d . . .
C32 C 0.36772(15) 0.38983(9) 0.46303(9) 0.0344(4) Uani 1 1 d . . .
C33 C 0.32435(14) 0.33200(9) 0.42113(8) 0.0296(3) Uani 1 1 d . . .
C34 C 0.05775(13) 0.25101(8) 0.32792(8) 0.0273(3) Uani 1 1 d . . .
C35 C 0.02605(14) 0.32105(9) 0.30684(9) 0.0314(3) Uani 1 1 d . . .
C36 C -0.05681(14) 0.33660(10) 0.25193(10) 0.0371(4) Uani 1 1 d . . .
C37 C -0.11288(14) 0.28119(11) 0.21560(10) 0.0414(4) Uani 1 1 d . . .
C38 C -0.08627(15) 0.21059(10) 0.23397(10) 0.0396(4) Uani 1 1 d . . .
C39 C -0.00247(14) 0.19716(9) 0.28890(9) 0.0326(3) Uani 1 1 d . . .
C40 C 0.14703(13) 0.16987(8) 0.44587(8) 0.0258(3) Uani 1 1 d . . .
C41 C 0.04834(13) 0.14529(8) 0.46354(8) 0.0286(3) Uani 1 1 d . . .
C42 C 0.03928(16) 0.09306(9) 0.51529(9) 0.0366(4) Uani 1 1 d . . .
C43 C 0.13233(19) 0.06298(8) 0.55219(9) 0.0422(5) Uani 1 1 d . . .
C44 C 0.23220(17) 0.08752(9) 0.53900(9) 0.0386(4) Uani 1 1 d . . .
C45 C 0.23763(14) 0.13975(8) 0.48740(8) 0.0316(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
Cl1 0.03043(19) 0.03292(19) 0.03060(19) -0.00514(13) 0.00935(15) -0.00227(14)
F1 0.0483(6) 0.0340(5) 0.0511(6) -0.0079(4) 0.0261(5) -0.0048(4)
B1 0.0262(8) 0.0243(7) 0.0251(8) -0.0011(6) 0.0042(7) -0.0012(6)
N1 0.0240(6) 0.0224(5) 0.0212(6) 0.0008(4) -0.0008(5) -0.0017(5)
C1 0.0257(7) 0.0230(6) 0.0205(7) 0.0015(5) 0.0006(6) -0.0005(5)
F2 0.0856(9) 0.0433(6) 0.0482(6) -0.0179(5) 0.0320(6) -0.0076(6)
N2 0.0246(6) 0.0231(5) 0.0226(6) 0.0002(4) -0.0016(5) -0.0001(5)
C2 0.0229(7) 0.0298(7) 0.0208(6) 0.0019(5) -0.0020(6) -0.0046(6)
F3 0.0805(8) 0.0350(5) 0.0350(5) -0.0089(4) -0.0005(5) -0.0169(5)
C3 0.0338(8) 0.0288(7) 0.0277(7) 0.0032(6) -0.0034(6) -0.0061(6)
C4 0.0433(10) 0.0256(7) 0.0354(8) 0.0037(6) -0.0095(8) -0.0056(7)
F4 0.0455(6) 0.0475(6) 0.0396(5) 0.0006(4) -0.0017(5) -0.0223(5)
F5 0.0356(5) 0.0479(6) 0.0370(5) -0.0091(4) 0.0117(4) -0.0142(4)
C5 0.0714(14) 0.0313(9) 0.0391(10) 0.0054(7) 0.0069(10) -0.0077(9)
F6 0.0500(6) 0.0263(4) 0.0398(5) 0.0022(4) 0.0062(5) 0.0037(4)
C6 0.0547(12) 0.0347(9) 0.0488(11) 0.0062(8) 0.0078(10) 0.0001(9)
C7 0.0388(10) 0.0366(9) 0.0448(10) 0.0030(7) -0.0089(8) -0.0135(7)
F7 0.0465(6) 0.0470(6) 0.0577(7) 0.0220(5) 0.0094(5) 0.0182(5)
C8 0.0284(9) 0.0484(10) 0.0480(10) 0.0015(8) -0.0096(8) -0.0094(7)
F8 0.0306(5) 0.0824(8) 0.0515(7) 0.0301(6) -0.0088(5) -0.0036(5)
F9 0.0536(7) 0.0635(7) 0.0469(6) 0.0111(5) -0.0183(6) -0.0267(6)
C9 0.0293(8) 0.0393(9) 0.0359(9) 0.0023(7) -0.0049(7) -0.0006(7)
C10 0.0283(8) 0.0292(7) 0.0226(7) 0.0015(5) -0.0011(6) -0.0021(6)
F10 0.0469(6) 0.0300(5) 0.0358(5) 0.0021(4) -0.0064(4) -0.0082(4)
C12 0.0392(10) 0.0411(9) 0.0384(9) -0.0085(7) 0.0095(8) -0.0015(8)
F12 0.0827(9) 0.0409(6) 0.0345(5) -0.0032(4) -0.0191(6) 0.0244(6)
C11 0.0264(8) 0.0274(7) 0.0286(7) 0.0008(6) 0.0011(6) 0.0001(6)
F11 0.0306(5) 0.0454(5) 0.0407(5) -0.0051(4) -0.0062(4) 0.0049(4)
C13 0.0509(12) 0.0333(9) 0.0411(10) 0.0092(7) -0.0031(9) -0.0014(8)
F13 0.1249(12) 0.0291(5) 0.0298(5) 0.0077(4) 0.0169(6) 0.0010(6)
C14 0.0301(8) 0.0286(7) 0.0223(7) -0.0007(5) 0.0027(6) -0.0040(6)
F14 0.0728(8) 0.0372(5) 0.0460(6) -0.0057(4) 0.0323(6) -0.0201(5)
C15 0.0282(8) 0.0300(7) 0.0272(7) -0.0014(6) 0.0040(6) -0.0019(6)
F15 0.0287(5) 0.0373(5) 0.0390(5) 0.0006(4) 0.0081(4) -0.0025(4)
C17 0.0349(8) 0.0318(8) 0.0316(8) 0.0003(6) -0.0033(7) 0.0061(6)
C16 0.0239(7) 0.0317(7) 0.0237(7) -0.0009(6) -0.0044(6) 0.0021(6)
C18 0.0375(9) 0.0307(8) 0.0379(9) 0.0046(7) -0.0011(7) 0.0041(7)
C19 0.0777(18) 0.0385(11) 0.0804(17) -0.0105(11) 0.0277(15) 0.0013(11)
C20 0.0766(17) 0.0423(11) 0.0514(13) 0.0145(10) -0.0082(12) -0.0044(11)
C21 0.0576(12) 0.0374(9) 0.0428(10) 0.0038(8) -0.0202(9) 0.0102(8)
C22 0.0619(13) 0.0451(10) 0.0482(11) -0.0038(9) -0.0307(10) 0.0054(9)
C23 0.0481(11) 0.0367(9) 0.0417(10) -0.0063(7) -0.0188(9) -0.0003(8)
C24 0.0300(8) 0.0321(8) 0.0296(8) -0.0027(6) -0.0032(7) 0.0010(6)
C25 0.0361(9) 0.0296(8) 0.0299(8) -0.0027(6) -0.0020(7) -0.0030(6)
C26 0.0361(9) 0.0342(9) 0.0556(12) 0.0081(8) 0.0072(9) 0.0026(7)
C27 0.0400(10) 0.0348(9) 0.0444(10) -0.0050(7) 0.0033(8) -0.0053(7)
C28 0.0309(8) 0.0250(7) 0.0232(7) 0.0019(5) 0.0044(6) -0.0019(6)
C29 0.0392(9) 0.0278(7) 0.0321(8) 0.0006(6) 0.0121(7) -0.0049(6)
C30 0.0600(12) 0.0309(8) 0.0295(8) -0.0037(6) 0.0143(8) -0.0005(8)
C31 0.0576(11) 0.0259(7) 0.0266(8) -0.0010(6) -0.0008(7) -0.0093(7)
C32 0.0416(9) 0.0318(8) 0.0276(8) 0.0049(6) -0.0034(7) -0.0102(7)
C33 0.0339(8) 0.0316(7) 0.0230(7) 0.0016(6) 0.0021(6) -0.0042(6)
C34 0.0260(7) 0.0304(7) 0.0264(7) 0.0041(6) 0.0062(6) -0.0003(6)
C35 0.0312(8) 0.0329(8) 0.0316(8) 0.0053(6) 0.0093(7) 0.0022(6)
C36 0.0293(8) 0.0424(9) 0.0413(9) 0.0157(7) 0.0112(7) 0.0085(7)
C37 0.0227(8) 0.0638(11) 0.0370(9) 0.0208(8) 0.0013(7) 0.0007(8)
C38 0.0316(9) 0.0506(10) 0.0348(9) 0.0071(7) -0.0017(7) -0.0138(8)
C39 0.0325(8) 0.0334(8) 0.0311(8) 0.0071(6) 0.0012(7) -0.0038(6)
C40 0.0323(8) 0.0223(6) 0.0223(7) -0.0027(5) 0.0020(6) 0.0008(6)
C41 0.0366(8) 0.0239(7) 0.0259(7) -0.0029(6) 0.0058(6) -0.0012(6)
C42 0.0576(11) 0.0249(7) 0.0307(8) -0.0061(6) 0.0185(8) -0.0080(7)
C43 0.0838(15) 0.0210(7) 0.0220(7) -0.0001(6) 0.0081(8) 0.0036(8)
C44 0.0612(12) 0.0270(7) 0.0244(8) -0.0038(6) -0.0054(8) 0.0118(8)
C45 0.0391(9) 0.0274(7) 0.0267(7) -0.0063(6) -0.0016(7) 0.0035(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
Cl1 B1 1.9222(18) . ?
F1 C29 1.355(2) . ?
B1 C34 1.635(2) . ?
B1 C28 1.643(2) . ?
B1 C40 1.644(2) . ?
N1 C1 1.3321(19) . ?
N1 C14 1.377(2) . ?
N1 C2 1.4551(18) . ?
C1 N2 1.333(2) . ?
C1 H1 0.88(2) . ?
F2 C30 1.342(2) . ?
N2 C15 1.384(2) . ?
N2 C16 1.4550(18) . ?
C2 C10 1.397(2) . ?
C2 C3 1.401(2) . ?
F3 C31 1.3453(18) . ?
C3 C7 1.392(2) . ?
C3 C4 1.524(2) . ?
C4 C5 1.526(3) . ?
C4 C6 1.529(3) . ?
C4 H4 0.96(2) . ?
F4 C32 1.344(2) . ?
F5 C33 1.347(2) . ?
C5 H5A 1.05(2) . ?
C5 H5B 0.97(3) . ?
C5 H5C 1.01(3) . ?
F6 C35 1.3516(19) . ?
C6 H6A 1.01(3) . ?
C6 H6B 1.02(3) . ?
C6 H6C 0.99(3) . ?
C7 C8 1.383(3) . ?
C7 H7 0.94(2) . ?
F7 C36 1.346(2) . ?
C8 C9 1.384(3) . ?
C8 H8 0.99(2) . ?
F8 C37 1.3513(19) . ?
F9 C38 1.341(2) . ?
C9 C10 1.395(2) . ?
C9 H9 0.98(2) . ?
C10 C11 1.519(2) . ?
F10 C39 1.3494(19) . ?
C12 C11 1.528(2) . ?
C12 H12A 0.99(2) . ?
C12 H12B 0.98(2) . ?
C12 H12C 0.96(2) . ?
F12 C44 1.345(2) . ?
C11 C13 1.525(2) . ?
C11 H11 0.952(18) . ?
F11 C45 1.352(2) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.96(2) . ?
C13 H13C 0.96(3) . ?
F13 C43 1.3411(19) . ?
C14 C15 1.349(2) . ?
C14 H14 0.96(2) . ?
F14 C42 1.343(2) . ?
C15 H15 0.99(2) . ?
F15 C41 1.3520(19) . ?
C17 C16 1.395(2) . ?
C17 C21 1.396(2) . ?
C17 C18 1.521(2) . ?
C16 C24 1.397(2) . ?
C18 C19 1.511(3) . ?
C18 C20 1.523(3) . ?
C18 H18 1.03(2) . ?
C19 H19A 1.07(3) . ?
C19 H19B 0.947(19) . ?
C19 H19C 1.06(3) . ?
C20 H20A 0.98(2) . ?
C20 H20B 0.91(3) . ?
C20 H20C 1.00(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.95(2) . ?
C22 C23 1.378(3) . ?
C22 H22 1.00(3) . ?
C23 C24 1.397(2) . ?
C23 H23 0.97(2) . ?
C24 C25 1.521(2) . ?
C25 C27 1.523(2) . ?
C25 C26 1.535(3) . ?
C25 H25 1.00(2) . ?
C26 H26A 0.99(2) . ?
C26 H26B 0.98(2) . ?
C26 H26C 0.97(2) . ?
C27 H27A 1.05(3) . ?
C27 H27B 1.00(2) . ?
C27 H27C 1.02(2) . ?
C28 C33 1.387(2) . ?
C28 C29 1.392(2) . ?
C29 C30 1.381(2) . ?
C30 C31 1.372(3) . ?
C31 C32 1.369(3) . ?
C32 C33 1.391(2) . ?
C34 C39 1.391(2) . ?
C34 C35 1.391(2) . ?
C35 C36 1.386(2) . ?
C36 C37 1.366(3) . ?
C37 C38 1.374(3) . ?
C38 C39 1.386(2) . ?
C40 C41 1.384(2) . ?
C40 C45 1.393(2) . ?
C41 C42 1.387(2) . ?
C42 C43 1.378(3) . ?
C43 C44 1.369(3) . ?
C44 C45 1.378(2) . ?

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
C34 B1 C28 113.90(12) . . ?
C34 B1 C40 116.27(13) . . ?
C28 B1 C40 106.06(12) . . ?
C34 B1 Cl1 102.34(10) . . ?
C28 B1 Cl1 113.04(11) . . ?
C40 B1 Cl1 105.04(10) . . ?
C1 N1 C14 109.00(12) . . ?
C1 N1 C2 124.72(13) . . ?
C14 N1 C2 126.25(12) . . ?
N1 C1 N2 108.16(14) . . ?
N1 C1 H1 125.9(12) . . ?
N2 C1 H1 125.9(12) . . ?
C1 N2 C15 108.75(12) . . ?
C1 N2 C16 125.59(13) . . ?
C15 N2 C16 125.60(13) . . ?
C10 C2 C3 124.62(14) . . ?
C10 C2 N1 118.05(13) . . ?
C3 C2 N1 117.33(13) . . ?
C7 C3 C2 116.01(15) . . ?
C7 C3 C4 121.53(14) . . ?
C2 C3 C4 122.45(14) . . ?
C3 C4 C5 112.27(17) . . ?
C3 C4 C6 111.70(14) . . ?
C5 C4 C6 109.97(15) . . ?
C3 C4 H4 108.3(12) . . ?
C5 C4 H4 107.1(12) . . ?
C6 C4 H4 107.3(13) . . ?
C4 C5 H5A 112.0(12) . . ?
C4 C5 H5B 109.3(15) . . ?
H5A C5 H5B 108.9(19) . . ?
C4 C5 H5C 109.6(15) . . ?
H5A C5 H5C 107.5(18) . . ?
H5B C5 H5C 109(2) . . ?
C4 C6 H6A 109.4(15) . . ?
C4 C6 H6B 111.2(15) . . ?
H6A C6 H6B 106.5(19) . . ?
C4 C6 H6C 114.0(16) . . ?
H6A C6 H6C 108(2) . . ?
H6B C6 H6C 107(2) . . ?
C8 C7 C3 121.26(16) . . ?
C8 C7 H7 120.7(14) . . ?
C3 C7 H7 118.0(14) . . ?
C7 C8 C9 120.92(16) . . ?
C7 C8 H8 120.4(13) . . ?
C9 C8 H8 118.7(13) . . ?
C8 C9 C10 120.72(16) . . ?
C8 C9 H9 119.9(11) . . ?
C10 C9 H9 119.4(11) . . ?
C9 C10 C2 116.47(14) . . ?
C9 C10 C11 120.90(14) . . ?
C2 C10 C11 122.56(13) . . ?
C11 C12 H12A 110.1(15) . . ?
C11 C12 H12B 109.7(14) . . ?
H12A C12 H12B 109.7(19) . . ?
C11 C12 H12C 110.1(14) . . ?
H12A C12 H12C 107.3(18) . . ?
H12B C12 H12C 110(2) . . ?
C10 C11 C13 112.66(13) . . ?
C10 C11 C12 110.02(14) . . ?
C13 C11 C12 110.34(15) . . ?
C10 C11 H11 109.3(10) . . ?
C13 C11 H11 106.9(11) . . ?
C12 C11 H11 107.4(11) . . ?
C11 C13 H13A 110.5(13) . . ?
C11 C13 H13B 108.4(13) . . ?
H13A C13 H13B 107.7(18) . . ?
C11 C13 H13C 112.1(15) . . ?
H13A C13 H13C 109(2) . . ?
H13B C13 H13C 108.7(19) . . ?
C15 C14 N1 107.16(13) . . ?
C15 C14 H14 128.0(11) . . ?
N1 C14 H14 124.9(11) . . ?
C14 C15 N2 106.92(14) . . ?
C14 C15 H15 130.4(12) . . ?
N2 C15 H15 122.7(12) . . ?
C16 C17 C21 115.89(15) . . ?
C16 C17 C18 122.48(14) . . ?
C21 C17 C18 121.61(15) . . ?
C17 C16 C24 124.96(14) . . ?
C17 C16 N2 117.68(13) . . ?
C24 C16 N2 117.36(13) . . ?
C19 C18 C17 110.88(17) . . ?
C19 C18 C20 111.83(19) . . ?
C17 C18 C20 113.85(16) . . ?
C19 C18 H18 109.0(12) . . ?
C17 C18 H18 108.5(12) . . ?
C20 C18 H18 102.3(12) . . ?
C18 C19 H19A 110.5(18) . . ?
C18 C19 H19B 103.3(12) . . ?
H19A C19 H19B 103.6(19) . . ?
C18 C19 H19C 112.4(17) . . ?
H19A C19 H19C 113(2) . . ?
H19B C19 H19C 114(2) . . ?
C18 C20 H20A 109.2(14) . . ?
C18 C20 H20B 110.7(19) . . ?
H20A C20 H20B 115(2) . . ?
C18 C20 H20C 110.1(17) . . ?
H20A C20 H20C 108(2) . . ?
H20B C20 H20C 104(2) . . ?
C22 C21 C17 120.85(17) . . ?
C22 C21 H21 119.6(14) . . ?
C17 C21 H21 119.5(14) . . ?
C23 C22 C21 121.35(16) . . ?
C23 C22 H22 117.8(17) . . ?
C21 C22 H22 120.7(17) . . ?
C22 C23 C24 120.67(17) . . ?
C22 C23 H23 119.2(13) . . ?
C24 C23 H23 120.1(13) . . ?
C23 C24 C16 116.07(15) . . ?
C23 C24 C25 121.95(15) . . ?
C16 C24 C25 121.93(13) . . ?
C24 C25 C27 113.97(14) . . ?
C24 C25 C26 111.28(15) . . ?
C27 C25 C26 108.45(15) . . ?
C24 C25 H25 106.8(11) . . ?
C27 C25 H25 106.6(11) . . ?
C26 C25 H25 109.5(11) . . ?
C25 C26 H26A 108.5(13) . . ?
C25 C26 H26B 112.0(14) . . ?
H26A C26 H26B 109.3(18) . . ?
C25 C26 H26C 114.7(14) . . ?
H26A C26 H26C 107.0(18) . . ?
H26B C26 H26C 105(2) . . ?
C25 C27 H27A 109.4(13) . . ?
C25 C27 H27B 111.1(13) . . ?
H27A C27 H27B 109.3(18) . . ?
C25 C27 H27C 109.2(12) . . ?
H27A C27 H27C 109.5(18) . . ?
H27B C27 H27C 108.2(18) . . ?
C33 C28 C29 113.21(14) . . ?
C33 C28 B1 129.11(14) . . ?
C29 C28 B1 117.64(14) . . ?
F1 C29 C30 116.30(15) . . ?
F1 C29 C28 118.78(14) . . ?
C30 C29 C28 124.90(16) . . ?
F2 C30 C31 120.01(15) . . ?
F2 C30 C29 120.88(17) . . ?
C31 C30 C29 119.10(16) . . ?
F3 C31 C32 120.05(17) . . ?
F3 C31 C30 120.87(17) . . ?
C32 C31 C30 119.08(15) . . ?
F4 C32 C31 119.58(14) . . ?
F4 C32 C33 120.38(16) . . ?
C31 C32 C33 120.03(16) . . ?
F5 C33 C28 121.77(14) . . ?
F5 C33 C32 114.58(14) . . ?
C28 C33 C32 123.65(16) . . ?
C39 C34 C35 113.57(14) . . ?
C39 C34 B1 120.57(13) . . ?
C35 C34 B1 125.31(14) . . ?
F6 C35 C36 114.81(14) . . ?
F6 C35 C34 121.32(14) . . ?
C36 C35 C34 123.86(16) . . ?
F7 C36 C37 120.20(15) . . ?
F7 C36 C35 120.08(17) . . ?
C37 C36 C35 119.70(16) . . ?
F8 C37 C36 120.60(17) . . ?
F8 C37 C38 119.90(18) . . ?
C36 C37 C38 119.49(15) . . ?
F9 C38 C37 119.93(15) . . ?
F9 C38 C39 120.89(17) . . ?
C37 C38 C39 119.16(16) . . ?
F10 C39 C38 116.01(15) . . ?
F10 C39 C34 119.78(13) . . ?
C38 C39 C34 124.21(15) . . ?
C41 C40 C45 113.67(14) . . ?
C41 C40 B1 126.96(13) . . ?
C45 C40 B1 119.35(14) . . ?
F15 C41 C40 120.99(13) . . ?
F15 C41 C42 115.29(15) . . ?
C40 C41 C42 123.70(16) . . ?
F14 C42 C43 119.90(16) . . ?
F14 C42 C41 120.48(17) . . ?
C43 C42 C41 119.62(17) . . ?
F13 C43 C44 120.87(18) . . ?
F13 C43 C42 120.0(2) . . ?
C44 C43 C42 119.13(15) . . ?
F12 C44 C43 120.11(16) . . ?
F12 C44 C45 120.51(19) . . ?
C43 C44 C45 119.38(16) . . ?
F11 C45 C44 115.66(15) . . ?
F11 C45 C40 119.96(15) . . ?
C44 C45 C40 124.38(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C1 N2 -0.23(16) . . . . ?
C2 N1 C1 N2 177.88(12) . . . . ?
N1 C1 N2 C15 0.07(16) . . . . ?
N1 C1 N2 C16 -177.27(12) . . . . ?
C1 N1 C2 C10 87.97(18) . . . . ?
C14 N1 C2 C10 -94.24(18) . . . . ?
C1 N1 C2 C3 -91.99(18) . . . . ?
C14 N1 C2 C3 85.80(18) . . . . ?
C10 C2 C3 C7 0.5(3) . . . . ?
N1 C2 C3 C7 -179.52(15) . . . . ?
C10 C2 C3 C4 179.56(16) . . . . ?
N1 C2 C3 C4 -0.5(2) . . . . ?
C7 C3 C4 C5 -37.9(2) . . . . ?
C2 C3 C4 C5 143.06(17) . . . . ?
C7 C3 C4 C6 86.1(2) . . . . ?
C2 C3 C4 C6 -92.87(19) . . . . ?
C2 C3 C7 C8 0.0(3) . . . . ?
C4 C3 C7 C8 -179.09(18) . . . . ?
C3 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C2 0.4(3) . . . . ?
C8 C9 C10 C11 -176.73(17) . . . . ?
C3 C2 C10 C9 -0.7(2) . . . . ?
N1 C2 C10 C9 179.36(14) . . . . ?
C3 C2 C10 C11 176.37(15) . . . . ?
N1 C2 C10 C11 -3.6(2) . . . . ?
C9 C10 C11 C13 -47.9(2) . . . . ?
C2 C10 C11 C13 135.22(17) . . . . ?
C9 C10 C11 C12 75.73(19) . . . . ?
C2 C10 C11 C12 -101.20(18) . . . . ?
C1 N1 C14 C15 0.30(16) . . . . ?
C2 N1 C14 C15 -177.77(13) . . . . ?
N1 C14 C15 N2 -0.25(16) . . . . ?
C1 N2 C15 C14 0.12(16) . . . . ?
C16 N2 C15 C14 177.45(13) . . . . ?
C21 C17 C16 C24 -4.8(3) . . . . ?
C18 C17 C16 C24 176.59(16) . . . . ?
C21 C17 C16 N2 175.96(17) . . . . ?
C18 C17 C16 N2 -2.6(2) . . . . ?
C1 N2 C16 C17 75.2(2) . . . . ?
C15 N2 C16 C17 -101.65(18) . . . . ?
C1 N2 C16 C24 -104.05(18) . . . . ?
C15 N2 C16 C24 79.05(19) . . . . ?
C16 C17 C18 C19 81.9(2) . . . . ?
C21 C17 C18 C19 -96.6(2) . . . . ?
C16 C17 C18 C20 -151.0(2) . . . . ?
C21 C17 C18 C20 30.5(3) . . . . ?
C16 C17 C21 C22 1.3(3) . . . . ?
C18 C17 C21 C22 179.9(2) . . . . ?
C17 C21 C22 C23 2.2(4) . . . . ?
C21 C22 C23 C24 -2.4(4) . . . . ?
C22 C23 C24 C16 -0.8(3) . . . . ?
C22 C23 C24 C25 176.8(2) . . . . ?
C17 C16 C24 C23 4.6(3) . . . . ?
N2 C16 C24 C23 -176.19(16) . . . . ?
C17 C16 C24 C25 -173.02(17) . . . . ?
N2 C16 C24 C25 6.2(2) . . . . ?
C23 C24 C25 C27 24.3(3) . . . . ?
C16 C24 C25 C27 -158.22(17) . . . . ?
C23 C24 C25 C26 -98.7(2) . . . . ?
C16 C24 C25 C26 78.8(2) . . . . ?
C34 B1 C28 C33 -110.30(18) . . . . ?
C40 B1 C28 C33 120.54(16) . . . . ?
Cl1 B1 C28 C33 6.0(2) . . . . ?
C34 B1 C28 C29 71.87(18) . . . . ?
C40 B1 C28 C29 -57.28(17) . . . . ?
Cl1 B1 C28 C29 -171.86(12) . . . . ?
C33 C28 C29 F1 177.07(14) . . . . ?
B1 C28 C29 F1 -4.8(2) . . . . ?
C33 C28 C29 C30 -1.3(2) . . . . ?
B1 C28 C29 C30 176.82(15) . . . . ?
F1 C29 C30 F2 1.1(2) . . . . ?
C28 C29 C30 F2 179.55(16) . . . . ?
F1 C29 C30 C31 -177.69(15) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
F2 C30 C31 F3 1.6(3) . . . . ?
C29 C30 C31 F3 -179.65(15) . . . . ?
F2 C30 C31 C32 -178.30(16) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
F3 C31 C32 F4 -0.3(2) . . . . ?
C30 C31 C32 F4 179.53(15) . . . . ?
F3 C31 C32 C33 179.12(14) . . . . ?
C30 C31 C32 C33 -1.0(2) . . . . ?
C29 C28 C33 F5 -179.46(14) . . . . ?
B1 C28 C33 F5 2.6(2) . . . . ?
C29 C28 C33 C32 0.8(2) . . . . ?
B1 C28 C33 C32 -177.13(15) . . . . ?
F4 C32 C33 F5 0.0(2) . . . . ?
C31 C32 C33 F5 -179.42(14) . . . . ?
F4 C32 C33 C28 179.81(14) . . . . ?
C31 C32 C33 C28 0.4(2) . . . . ?
C28 B1 C34 C39 -178.40(14) . . . . ?
C40 B1 C34 C39 -54.6(2) . . . . ?
Cl1 B1 C34 C39 59.24(16) . . . . ?
C28 B1 C34 C35 10.7(2) . . . . ?
C40 B1 C34 C35 134.47(16) . . . . ?
Cl1 B1 C34 C35 -111.69(15) . . . . ?
C39 C34 C35 F6 -179.53(15) . . . . ?
B1 C34 C35 F6 -8.0(2) . . . . ?
C39 C34 C35 C36 -0.5(2) . . . . ?
B1 C34 C35 C36 170.97(16) . . . . ?
F6 C35 C36 F7 1.2(2) . . . . ?
C34 C35 C36 F7 -177.86(16) . . . . ?
F6 C35 C36 C37 179.60(16) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
F7 C36 C37 F8 -0.6(3) . . . . ?
C35 C36 C37 F8 -178.99(16) . . . . ?
F7 C36 C37 C38 178.30(17) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
F8 C37 C38 F9 0.5(3) . . . . ?
C36 C37 C38 F9 -178.45(17) . . . . ?
F8 C37 C38 C39 178.61(17) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
F9 C38 C39 F10 -1.3(3) . . . . ?
C37 C38 C39 F10 -179.38(17) . . . . ?
F9 C38 C39 C34 178.42(17) . . . . ?
C37 C38 C39 C34 0.3(3) . . . . ?
C35 C34 C39 F10 179.78(15) . . . . ?
B1 C34 C39 F10 7.8(2) . . . . ?
C35 C34 C39 C38 0.1(2) . . . . ?
B1 C34 C39 C38 -171.83(17) . . . . ?
C34 B1 C40 C41 -13.2(2) . . . . ?
C28 B1 C40 C41 114.53(16) . . . . ?
Cl1 B1 C40 C41 -125.53(14) . . . . ?
C34 B1 C40 C45 168.45(13) . . . . ?
C28 B1 C40 C45 -63.80(17) . . . . ?
Cl1 B1 C40 C45 56.14(15) . . . . ?
C45 C40 C41 F15 174.99(13) . . . . ?
B1 C40 C41 F15 -3.4(2) . . . . ?
C45 C40 C41 C42 -2.9(2) . . . . ?
B1 C40 C41 C42 178.69(14) . . . . ?
F15 C41 C42 F14 1.6(2) . . . . ?
C40 C41 C42 F14 179.58(14) . . . . ?
F15 C41 C42 C43 -177.92(13) . . . . ?
C40 C41 C42 C43 0.1(2) . . . . ?
F14 C42 C43 F13 3.1(2) . . . . ?
C41 C42 C43 F13 -177.39(14) . . . . ?
F14 C42 C43 C44 -176.83(14) . . . . ?
C41 C42 C43 C44 2.7(2) . . . . ?
F13 C43 C44 F12 -1.3(2) . . . . ?
C42 C43 C44 F12 178.65(14) . . . . ?
F13 C43 C44 C45 177.71(14) . . . . ?
C42 C43 C44 C45 -2.4(2) . . . . ?
F12 C44 C45 F11 -1.9(2) . . . . ?
C43 C44 C45 F11 179.14(14) . . . . ?
F12 C44 C45 C40 178.26(14) . . . . ?
C43 C44 C45 C40 -0.7(2) . . . . ?
C41 C40 C45 F11 -176.62(13) . . . . ?
B1 C40 C45 F11 1.9(2) . . . . ?
C41 C40 C45 C44 3.3(2) . . . . ?
B1 C40 C45 C44 -178.21(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        72.36
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044

data_raj3
_database_code_depnum_ccdc_archive 'CCDC 846253'
#TrackingRef 'web_deposit_cif_file_1_KevinProepper_1317112314.final_raj3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H36.90 B Cl F15 N2 O0.90 Si0.90'
_chemical_formula_weight         976.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   19.5187(3)
_cell_length_b                   24.0524(4)
_cell_length_c                   18.8976(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6860(10)
_cell_angle_gamma                90.00
_cell_volume                     8871.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9277
_cell_measurement_theta_min      7.441
_cell_measurement_theta_max      144.049

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3982
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651098
_exptl_absorpt_correction_T_max  0.753579
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'

_exptl_special_details           
;
Data were collected with a SMART6000 CCD detector.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17134
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         72.40
_reflns_number_total             17134
_reflns_number_gt                16528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker 2009)'
_computing_cell_refinement       'SAINT (Bruker 2009)'
_computing_data_reduction        'SAINT (Bruker 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker 2009)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Bond and angles of all disordered molecules are restrained with DFIX and DANG.
Furthermore we used FLAT, DELU, SIMU and ISOR commands and written to different
part numbers to suppress intermolecular bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+9.6165P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17134
_refine_ls_number_parameters     1759
_refine_ls_number_restraints     7037
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1_1 Cl -0.03754(3) 0.51962(2) 0.41083(3) 0.04046(14) Uani 1 1 d U . .
Si1_1 Si -0.05241(3) 0.54045(2) 0.30664(3) 0.02848(13) Uani 1 1 d DU . .
H1_1 H -0.1197(12) 0.5670(11) 0.2986(14) 0.040(7) Uiso 1 1 d D . .
O1_1 O -0.03503(7) 0.49152(6) 0.25502(8) 0.0280(3) Uani 1 1 d U . .
B1_1 B -0.05530(12) 0.43643(10) 0.22513(13) 0.0276(5) Uani 1 1 d U . .
N1_1 N -0.00875(10) 0.65464(7) 0.30896(10) 0.0300(4) Uani 1 1 d U . .
N2_1 N 0.07433(9) 0.60364(7) 0.27235(9) 0.0288(4) Uani 1 1 d U . .
F1_1 F -0.10087(8) 0.54304(6) 0.14858(8) 0.0436(3) Uani 1 1 d U . .
F2_1 F -0.19345(9) 0.54888(7) 0.04572(9) 0.0586(4) Uani 1 1 d U . .
F3_1 F -0.25695(8) 0.45625(8) -0.00422(8) 0.0571(4) Uani 1 1 d U . .
F5_1 F -0.22094(8) 0.35463(7) 0.04951(8) 0.0511(4) Uani 1 1 d U . .
F6_1 F -0.12621(8) 0.34671(6) 0.15149(7) 0.0408(3) Uani 1 1 d U . .
F7_1 F -0.16740(6) 0.47473(5) 0.31341(7) 0.0353(3) Uani 1 1 d U . .
C1_1 C 0.00905(11) 0.60140(9) 0.29394(11) 0.0275(4) Uani 1 1 d U . .
C2_1 C 0.11858(11) 0.55814(9) 0.25085(12) 0.0299(4) Uani 1 1 d U . .
C3_1 C 0.11862(12) 0.54385(9) 0.17932(12) 0.0345(5) Uani 1 1 d U . .
C4_1 C 0.06938(14) 0.57061(11) 0.12601(13) 0.0404(5) Uani 1 1 d DU . .
H4A_1 H 0.0287 0.5841 0.1527 0.049 Uiso 1 1 calc R . .
C5_1 C 0.04361(16) 0.53008(12) 0.06955(14) 0.0470(6) Uani 1 1 d DU . .
H5A_1 H 0.0227 0.4978 0.0924 0.070 Uiso 1 1 calc R . .
H5B_1 H 0.0821 0.5178 0.0406 0.070 Uiso 1 1 calc R . .
H5C_1 H 0.0094 0.5486 0.0393 0.070 Uiso 1 1 calc R . .
C6_1 C 0.10249(19) 0.62115(12) 0.09083(15) 0.0554(7) Uani 1 1 d DU . .
H6A_1 H 0.1153 0.6485 0.1271 0.083 Uiso 1 1 calc R . .
H6B_1 H 0.0699 0.6380 0.0573 0.083 Uiso 1 1 calc R . .
H6C_1 H 0.1435 0.6093 0.0655 0.083 Uiso 1 1 calc R . .
C7_1 C 0.16823(13) 0.50511(10) 0.15882(14) 0.0407(5) Uani 1 1 d U . .
H7A_1 H 0.1705 0.4938 0.1107 0.049 Uiso 1 1 calc R . .
F8_1 F -0.23390(7) 0.42012(6) 0.41300(8) 0.0431(3) Uani 1 1 d U . .
C8_1 C 0.21377(13) 0.48314(10) 0.20768(15) 0.0429(6) Uani 1 1 d U . .
H8A_1 H 0.2479 0.4579 0.1924 0.051 Uiso 1 1 calc R . .
F9_1 F -0.20720(8) 0.30992(7) 0.43730(8) 0.0493(4) Uani 1 1 d U . .
C9_1 C 0.21065(12) 0.49727(10) 0.27881(14) 0.0401(5) Uani 1 1 d U . .
H9A_1 H 0.2416 0.4807 0.3117 0.048 Uiso 1 1 calc R . .
F10_1 F -0.11024(8) 0.25793(6) 0.35877(9) 0.0482(4) Uani 1 1 d U . .
C10_1 C 0.16237(11) 0.53559(10) 0.30236(12) 0.0333(5) Uani 1 1 d U . .
F11_1 F -0.03832(7) 0.31284(5) 0.26441(8) 0.0394(3) Uani 1 1 d U . .
C11_1 C 0.15982(12) 0.55275(11) 0.37986(13) 0.0381(5) Uani 1 1 d U . .
H11A_1 H 0.1169 0.5747 0.3867 0.046 Uiso 1 1 calc R . .
F12_1 F 0.05259(7) 0.41484(6) 0.32297(8) 0.0416(3) Uani 1 1 d U . .
C12_1 C 0.15736(16) 0.50289(13) 0.42942(15) 0.0524(7) Uani 1 1 d U . .
H12A_1 H 0.1190 0.4788 0.4157 0.079 Uiso 1 1 calc R . .
H12B_1 H 0.1512 0.5158 0.4781 0.079 Uiso 1 1 calc R . .
H12C_1 H 0.2003 0.4820 0.4263 0.079 Uiso 1 1 calc R . .
F13_1 F 0.17431(8) 0.36928(7) 0.30008(11) 0.0606(5) Uani 1 1 d U . .
C13_1 C 0.22048(18) 0.59034(15) 0.39916(17) 0.0624(8) Uani 1 1 d U . .
H13A_1 H 0.2148 0.6046 0.4473 0.094 Uiso 1 1 calc R . .
H13B_1 H 0.2223 0.6215 0.3658 0.094 Uiso 1 1 calc R . .
H13C_1 H 0.2631 0.5689 0.3967 0.094 Uiso 1 1 calc R . .
F14_1 F 0.20941(9) 0.33569(8) 0.16797(13) 0.0748(6) Uani 1 1 d U . .
C14_1 C 0.09743(13) 0.65790(10) 0.27334(13) 0.0363(5) Uani 1 1 d U . .
H14A_1 H 0.1418 0.6704 0.2605 0.044 Uiso 1 1 calc R . .
F15_1 F 0.11670(10) 0.34660(8) 0.05882(11) 0.0700(5) Uani 1 1 d U . .
C15_1 C 0.04552(13) 0.68971(9) 0.29582(13) 0.0361(5) Uani 1 1 d U . .
H15A_1 H 0.0461 0.7289 0.3016 0.043 Uiso 1 1 calc R . .
F16_1 F -0.00536(8) 0.39074(6) 0.08034(8) 0.0449(3) Uani 1 1 d U . .
C16_1 C -0.07317(13) 0.67329(9) 0.33731(14) 0.0384(5) Uani 1 1 d U . .
C17_1 C -0.07608(15) 0.68213(11) 0.41048(16) 0.0487(6) Uani 1 1 d U . .
C18_1 C -0.01445(17) 0.67467(12) 0.45943(15) 0.0517(7) Uani 1 1 d U . .
H18A_1 H 0.0198 0.6512 0.4342 0.062 Uiso 1 1 calc R . .
C19_1 C -0.0318(2) 0.64534(14) 0.52877(17) 0.0664(9) Uani 1 1 d U . .
H19A_1 H -0.0546 0.6099 0.5183 0.100 Uiso 1 1 calc R . .
H19B_1 H -0.0624 0.6689 0.5565 0.100 Uiso 1 1 calc R . .
H19C_1 H 0.0104 0.6384 0.5559 0.100 Uiso 1 1 calc R . .
C20_1 C 0.0192(2) 0.73138(14) 0.47503(18) 0.0664(9) Uani 1 1 d U . .
H20A_1 H 0.0293 0.7502 0.4303 0.100 Uiso 1 1 calc R . .
H20B_1 H 0.0618 0.7257 0.5020 0.100 Uiso 1 1 calc R . .
H20C_1 H -0.0122 0.7543 0.5027 0.100 Uiso 1 1 calc R . .
C21_1 C -0.13793(19) 0.70087(15) 0.4365(2) 0.0710(9) Uani 1 1 d U . .
H21A_1 H -0.1426 0.7072 0.4858 0.085 Uiso 1 1 calc R . .
C22_1 C -0.1922(2) 0.71039(17) 0.3920(2) 0.0817(11) Uani 1 1 d U . .
H22A_1 H -0.2341 0.7233 0.4113 0.098 Uiso 1 1 calc R . .
C23_1 C -0.18818(18) 0.70178(15) 0.3197(2) 0.0708(9) Uani 1 1 d U . .
H23A_1 H -0.2271 0.7089 0.2903 0.085 Uiso 1 1 calc R . .
C24_1 C -0.12746(14) 0.68269(11) 0.28938(17) 0.0491(6) Uani 1 1 d U . .
C25_1 C -0.12080(16) 0.67382(11) 0.21050(17) 0.0523(7) Uani 1 1 d U . .
H25A_1 H -0.0852 0.6445 0.2033 0.063 Uiso 1 1 calc R . .
C25'_1 C -0.0959(2) 0.72682(14) 0.1740(2) 0.0704(9) Uani 1 1 d U . .
H25B_1 H -0.0507 0.7371 0.1929 0.106 Uiso 1 1 calc R . .
H25C_1 H -0.1284 0.7571 0.1826 0.106 Uiso 1 1 calc R . .
H25D_1 H -0.0927 0.7202 0.1229 0.106 Uiso 1 1 calc R . .
C26_1 C -0.18726(19) 0.65344(14) 0.1751(2) 0.0707(10) Uani 1 1 d U . .
H26A_1 H -0.2046 0.6211 0.2008 0.106 Uiso 1 1 calc R . .
H26B_1 H -0.1782 0.6430 0.1260 0.106 Uiso 1 1 calc R . .
H26C_1 H -0.2215 0.6832 0.1759 0.106 Uiso 1 1 calc R . .
C27_1 C -0.10960(11) 0.44415(9) 0.15806(12) 0.0299(4) Uani 1 1 d U . .
C28_1 C -0.12919(12) 0.49434(10) 0.12755(13) 0.0348(5) Uani 1 1 d U . .
C29_1 C -0.17766(13) 0.49906(11) 0.07329(14) 0.0414(5) Uani 1 1 d U . .
C30_1 C -0.20932(13) 0.45222(12) 0.04750(13) 0.0422(6) Uani 1 1 d U . .
C31_1 C -0.19146(13) 0.40126(11) 0.07502(13) 0.0394(5) Uani 1 1 d U . .
C32_1 C -0.14251(12) 0.39861(10) 0.12828(12) 0.0339(5) Uani 1 1 d U . .
C33_1 C 0.01714(11) 0.40607(9) 0.20309(12) 0.0306(4) Uani 1 1 d U . .
C34_1 C 0.06642(12) 0.39897(9) 0.25625(13) 0.0350(5) Uani 1 1 d U . .
C35_1 C 0.12930(13) 0.37452(10) 0.24553(17) 0.0452(6) Uani 1 1 d U . .
C36_1 C 0.14659(13) 0.35684(11) 0.17936(18) 0.0501(6) Uani 1 1 d U . .
C37_1 C 0.10046(15) 0.36280(11) 0.12439(17) 0.0489(6) Uani 1 1 d U . .
C38_1 C 0.03688(13) 0.38683(10) 0.13755(14) 0.0374(5) Uani 1 1 d U . .
C39_1 C -0.09616(10) 0.39863(9) 0.28536(11) 0.0270(4) Uani 1 1 d U . .
C40_1 C -0.14861(10) 0.42132(9) 0.32496(12) 0.0283(4) Uani 1 1 d U . .
C41_1 C -0.18527(11) 0.39376(10) 0.37612(12) 0.0324(5) Uani 1 1 d U . .
C42_1 C -0.17233(12) 0.33835(10) 0.38849(12) 0.0358(5) Uani 1 1 d U . .
C43_1 C -0.12255(12) 0.31246(9) 0.34892(13) 0.0352(5) Uani 1 1 d U . .
C44_1 C -0.08592(11) 0.34242(9) 0.29994(12) 0.0306(4) Uani 1 1 d U . .
Cl2_2 Cl 0.46000(6) 0.30491(4) 0.87190(5) 0.0581(2) Uani 0.80 1 d PU A .
Si2_2 Si 0.45150(4) 0.30886(4) 0.76437(5) 0.0418(2) Uani 0.80 1 d PDU . .
H2_2 H 0.3808(12) 0.3257(13) 0.7435(16) 0.033(8) Uiso 0.80 1 d PD . .
O2_2 O 0.47047(11) 0.25304(10) 0.72965(14) 0.0422(5) Uani 0.80 1 d PU A 1
B2_2 B 0.4514(2) 0.1950(2) 0.7190(2) 0.0380(9) Uani 0.80 1 d PDU A 1
F31_2 F 0.4635(3) 0.0850(2) 0.8068(3) 0.0674(16) Uani 0.80 1 d PDU A 1
F32_2 F 0.37318(19) 0.04700(13) 0.8961(2) 0.0682(9) Uani 0.80 1 d PDU A 1
F33_2 F 0.26515(16) 0.11202(14) 0.93715(17) 0.0647(8) Uani 0.80 1 d PDU A 1
F34_2 F 0.24668(13) 0.21265(11) 0.87589(15) 0.0498(6) Uani 0.80 1 d PDU A 1
F35_2 F 0.32947(13) 0.24677(11) 0.77391(16) 0.0468(6) Uani 0.80 1 d PDU A 1
F41_2 F 0.41220(17) 0.28310(15) 0.60910(18) 0.0688(8) Uani 0.80 1 d PDU A 1
F42_2 F 0.33774(19) 0.26658(18) 0.49508(17) 0.0947(10) Uani 0.80 1 d PDU A 1
F43_2 F 0.2819(2) 0.1652(2) 0.4666(2) 0.1110(13) Uani 0.80 1 d PDU A 1
F44_2 F 0.3064(2) 0.07880(18) 0.5569(2) 0.0979(13) Uani 0.80 1 d PDU A 1
F45_2 F 0.38496(16) 0.09358(13) 0.67020(16) 0.0619(7) Uani 0.80 1 d PDU A 1
F51_2 F 0.51821(14) 0.13155(13) 0.59505(15) 0.0585(7) Uani 0.80 1 d PU A 1
F52_2 F 0.64478(15) 0.09258(15) 0.59613(17) 0.0731(8) Uani 0.80 1 d PU A 1
F53_2 F 0.7258(2) 0.10201(15) 0.7148(2) 0.0630(9) Uani 0.80 1 d PU A 1
F54_2 F 0.67512(18) 0.15148(16) 0.83296(19) 0.0560(8) Uani 0.80 1 d PU A 1
F55_2 F 0.54808(12) 0.19044(11) 0.83291(13) 0.0507(6) Uani 0.80 1 d PU A 1
C79_2 C 0.4042(2) 0.16940(17) 0.7852(2) 0.0395(7) Uani 0.80 1 d PDU A 1
C80_2 C 0.34592(19) 0.19786(16) 0.8058(2) 0.0395(8) Uani 0.80 1 d PDU A 1
C81_2 C 0.30042(19) 0.18119(16) 0.8567(2) 0.0429(8) Uani 0.80 1 d PDU A 1
C82_2 C 0.3094(2) 0.13067(18) 0.8889(2) 0.0482(8) Uani 0.80 1 d PDU A 1
C83_2 C 0.3642(2) 0.09896(19) 0.8690(3) 0.0533(9) Uani 0.80 1 d PDU A 1
C84_2 C 0.4094(3) 0.1192(2) 0.8200(3) 0.0500(9) Uani 0.80 1 d PDU A 1
C85'_2 C 0.52544(19) 0.16312(18) 0.7139(2) 0.0406(8) Uani 0.80 1 d PU A 1
C86'_2 C 0.56965(19) 0.16605(17) 0.7724(2) 0.0412(8) Uani 0.80 1 d PU A 1
C87'_2 C 0.6355(2) 0.1455(2) 0.7740(2) 0.0455(9) Uani 0.80 1 d PU A 1
C88'_2 C 0.6608(2) 0.12040(19) 0.7148(3) 0.0491(9) Uani 0.80 1 d PU A 1
C89'_2 C 0.6201(2) 0.11585(18) 0.6560(2) 0.0512(9) Uani 0.80 1 d PU A 1
C90'_2 C 0.5539(2) 0.13704(17) 0.6570(2) 0.0465(9) Uani 0.80 1 d PU A 1
C91_2 C 0.4036(2) 0.18811(18) 0.6472(2) 0.0437(8) Uani 0.80 1 d PDU A 1
C92_2 C 0.3737(2) 0.13843(19) 0.6287(2) 0.0518(9) Uani 0.80 1 d PDU A 1
C93_2 C 0.3327(2) 0.1296(2) 0.5701(3) 0.0659(11) Uani 0.80 1 d PDU A 1
C94_2 C 0.3213(2) 0.1730(3) 0.5248(3) 0.0705(11) Uani 0.80 1 d PDU A 1
C95_2 C 0.3494(3) 0.2235(3) 0.5386(2) 0.0654(11) Uani 0.80 1 d PDU A 1
C96_2 C 0.3888(2) 0.23068(19) 0.5996(2) 0.0507(9) Uani 0.80 1 d PDU A 1
Cl3'_3 Cl 0.4586(2) 0.26736(16) 0.7761(2) 0.0598(9) Uani 0.20 1 d PU B 2
B2'_3 B 0.4381(11) 0.1917(9) 0.7382(11) 0.041(2) Uani 0.20 1 d PDU B 2
F31'_3 F 0.4626(8) 0.0844(8) 0.7946(11) 0.038(3) Uani 0.20 1 d PDU B 2
F32'_3 F 0.3957(8) 0.0467(6) 0.9084(9) 0.076(4) Uani 0.20 1 d PDU B 2
F33'_3 F 0.2816(8) 0.0981(6) 0.9524(7) 0.076(4) Uani 0.20 1 d PDU B 2
F34'_3 F 0.2403(6) 0.1971(6) 0.8967(7) 0.068(3) Uani 0.20 1 d PDU B 2
F35'_3 F 0.3145(7) 0.2454(5) 0.7954(7) 0.060(3) Uani 0.20 1 d PDU B 2
F41'_3 F 0.4397(7) 0.2853(6) 0.6229(8) 0.069(3) Uani 0.20 1 d PDU B 2
F42'_3 F 0.3723(7) 0.2836(5) 0.5013(7) 0.071(3) Uani 0.20 1 d PDU B 2
F43'_3 F 0.2947(7) 0.1936(5) 0.4658(7) 0.065(3) Uani 0.20 1 d PDU B 2
F44'_3 F 0.2899(8) 0.1039(5) 0.5579(8) 0.065(3) Uani 0.20 1 d PDU B 2
F45'_3 F 0.3579(6) 0.1066(5) 0.6811(7) 0.056(3) Uani 0.20 1 d PDU B 2
F51'_3 F 0.5144(6) 0.1558(4) 0.6066(5) 0.044(2) Uani 0.20 1 d PDU B 2
F52'_3 F 0.6431(6) 0.1206(5) 0.6026(6) 0.055(2) Uani 0.20 1 d PDU B 2
F53'_3 F 0.7224(9) 0.1196(6) 0.7256(9) 0.057(3) Uani 0.20 1 d PDU B 2
F54'_3 F 0.6636(9) 0.1384(7) 0.8484(9) 0.061(3) Uani 0.20 1 d PDU B 2
F55'_3 F 0.5317(6) 0.1715(5) 0.8569(6) 0.057(2) Uani 0.20 1 d PDU B 2
C79'_3 C 0.3931(7) 0.1696(6) 0.7930(8) 0.043(2) Uani 0.20 1 d PGDU B 2
C80'_3 C 0.3353(7) 0.1962(5) 0.8187(8) 0.044(2) Uani 0.20 1 d PGDU B 2
C81'_3 C 0.2979(6) 0.1721(5) 0.8728(7) 0.051(2) Uani 0.20 1 d PGDU B 2
C82'_3 C 0.3182(7) 0.1212(5) 0.9010(7) 0.056(2) Uani 0.20 1 d PGDU B 2
C83'_3 C 0.3760(7) 0.0946(6) 0.8752(9) 0.053(2) Uani 0.20 1 d PGDU B 2
C84'_3 C 0.4134(7) 0.1188(6) 0.8212(9) 0.049(2) Uani 0.20 1 d PGDU B 2
C85'_3 C 0.5190(6) 0.1662(6) 0.7315(8) 0.044(2) Uani 0.20 1 d PGDU B 2
C86'_3 C 0.5576(7) 0.1620(7) 0.7936(6) 0.045(2) Uani 0.20 1 d PGDU B 2
C87'_3 C 0.6255(7) 0.1447(7) 0.7911(7) 0.047(2) Uani 0.20 1 d PGDU B 2
C88'_3 C 0.6548(6) 0.1317(6) 0.7265(8) 0.048(2) Uani 0.20 1 d PGDU B 2
C89'_3 C 0.6162(7) 0.1359(5) 0.6644(6) 0.046(2) Uani 0.20 1 d PGDU B 2
C90'_3 C 0.5483(7) 0.1532(5) 0.6669(6) 0.043(2) Uani 0.20 1 d PGDU B 2
C91'_3 C 0.3986(8) 0.1993(6) 0.6579(6) 0.046(2) Uani 0.20 1 d PGDU B 2
C92'_3 C 0.3615(8) 0.1522(5) 0.6389(7) 0.049(2) Uani 0.20 1 d PGDU B 2
C93'_3 C 0.3269(7) 0.1503(5) 0.5742(8) 0.052(2) Uani 0.20 1 d PGDU B 2
C94'_3 C 0.3295(7) 0.1955(6) 0.5285(6) 0.052(2) Uani 0.20 1 d PGDU B 2
C95'_3 C 0.3665(7) 0.2426(5) 0.5475(7) 0.053(2) Uani 0.20 1 d PGDU B 2
C96'_3 C 0.4011(7) 0.2445(5) 0.6122(8) 0.049(2) Uani 0.20 1 d PGDU B 2
N3_2 N 0.4938(3) 0.4189(2) 0.7315(4) 0.0382(10) Uani 0.80 1 d PU A 1
N4_2 N 0.57772(17) 0.36438(13) 0.7080(2) 0.0366(7) Uani 0.80 1 d PU A 1
C51_2 C 0.51357(17) 0.36487(15) 0.73436(19) 0.0351(7) Uani 0.80 1 d PU A 1
C64_2 C 0.59601(19) 0.41707(17) 0.6877(2) 0.0471(8) Uani 0.80 1 d PU A 1
H64A_2 H 0.6382 0.4276 0.6670 0.056 Uiso 0.80 1 calc PR A 1
C65_2 C 0.5436(2) 0.45111(16) 0.7024(2) 0.0466(8) Uani 0.80 1 d PU A 1
H65A_2 H 0.5416 0.4901 0.6942 0.056 Uiso 0.80 1 calc PR A 1
C52_2 C 0.6257(2) 0.31836(17) 0.7018(2) 0.0411(9) Uani 0.80 1 d PU A 1
C53_2 C 0.6686(3) 0.3066(2) 0.7596(2) 0.0436(10) Uani 0.80 1 d PU A 1
C54_2 C 0.6621(3) 0.3360(2) 0.8300(2) 0.0467(11) Uani 0.80 1 d PU A 1
H54A_2 H 0.6158 0.3536 0.8336 0.056 Uiso 0.80 1 calc PR A 1
C55_2 C 0.6747(3) 0.2977(2) 0.8927(3) 0.0836(15) Uani 0.80 1 d PU A 1
H55A_2 H 0.6635 0.3172 0.9366 0.125 Uiso 0.80 1 calc PR A 1
H55B_2 H 0.7229 0.2865 0.8941 0.125 Uiso 0.80 1 calc PR A 1
H55C_2 H 0.6457 0.2646 0.8879 0.125 Uiso 0.80 1 calc PR A 1
C56_2 C 0.7159(4) 0.3790(3) 0.8365(4) 0.108(2) Uani 0.80 1 d PU A 1
H56A_2 H 0.7076 0.4018 0.8785 0.163 Uiso 0.80 1 calc PR A 1
H56B_2 H 0.7150 0.4026 0.7943 0.163 Uiso 0.80 1 calc PR A 1
H56C_2 H 0.7608 0.3610 0.8410 0.163 Uiso 0.80 1 calc PR A 1
C57_2 C 0.7202(2) 0.2682(2) 0.7475(3) 0.0517(10) Uani 0.80 1 d PU A 1
H57A_2 H 0.7504 0.2581 0.7851 0.062 Uiso 0.80 1 calc PR A 1
C58_2 C 0.7284(2) 0.2440(2) 0.6808(3) 0.0590(11) Uani 0.80 1 d PU A 1
H58A_2 H 0.7648 0.2184 0.6736 0.071 Uiso 0.80 1 calc PR A 1
C59_2 C 0.6854(3) 0.2563(2) 0.6265(3) 0.0599(11) Uani 0.80 1 d PU A 1
H59A_2 H 0.6917 0.2388 0.5820 0.072 Uiso 0.80 1 calc PR A 1
C60_2 C 0.6321(2) 0.29440(18) 0.6343(2) 0.0511(9) Uani 0.80 1 d PU A 1
C61_2 C 0.5854(3) 0.3090(2) 0.5722(3) 0.0616(11) Uani 0.80 1 d PU A 1
H61A_2 H 0.5465 0.3317 0.5905 0.074 Uiso 0.80 1 calc PR A 1
C62_2 C 0.6234(3) 0.3445(3) 0.5156(3) 0.0843(14) Uani 0.80 1 d PU A 1
H62A_2 H 0.5919 0.3531 0.4764 0.126 Uiso 0.80 1 calc PR A 1
H62B_2 H 0.6626 0.3236 0.4978 0.126 Uiso 0.80 1 calc PR A 1
H62C_2 H 0.6395 0.3793 0.5373 0.126 Uiso 0.80 1 calc PR A 1
C63_2 C 0.5555(3) 0.2577(3) 0.5359(3) 0.0788(14) Uani 0.80 1 d PU A 1
H63A_2 H 0.5322 0.2346 0.5709 0.118 Uiso 0.80 1 calc PR A 1
H63B_2 H 0.5925 0.2363 0.5142 0.118 Uiso 0.80 1 calc PR A 1
H63C_2 H 0.5226 0.2693 0.4992 0.118 Uiso 0.80 1 calc PR A 1
C66_2 C 0.4285(3) 0.4414(3) 0.7535(2) 0.0481(10) Uani 0.80 1 d PDU A 1
C67_2 C 0.4186(2) 0.4528(2) 0.8236(3) 0.0628(10) Uani 0.80 1 d PDU A 1
C68_2 C 0.3511(3) 0.4739(2) 0.8404(3) 0.0808(12) Uani 0.80 1 d PDU A 1
H68A_2 H 0.3401 0.4829 0.8879 0.097 Uiso 0.80 1 calc PR A 1
C69_2 C 0.4751(3) 0.4479(2) 0.8766(3) 0.0771(12) Uani 0.80 1 d PDU A 1
H69A_2 H 0.5043 0.4159 0.8617 0.092 Uiso 0.80 1 calc PR A 1
C70_2 C 0.4511(4) 0.4357(3) 0.9502(3) 0.1065(18) Uani 0.80 1 d PDU A 1
H70A_2 H 0.4162 0.4064 0.9485 0.160 Uiso 0.80 1 calc PR A 1
H70B_2 H 0.4315 0.4694 0.9709 0.160 Uiso 0.80 1 calc PR A 1
H70C_2 H 0.4900 0.4232 0.9794 0.160 Uiso 0.80 1 calc PR A 1
C71_2 C 0.5218(3) 0.5009(3) 0.8770(3) 0.0940(16) Uani 0.80 1 d PDU A 1
H71A_2 H 0.5295 0.5131 0.8283 0.141 Uiso 0.80 1 d PR A 1
H71B_2 H 0.5659 0.4920 0.8997 0.141 Uiso 0.80 1 d PR A 1
H71C_2 H 0.4994 0.5308 0.9034 0.141 Uiso 0.80 1 d PR A 1
C72_2 C 0.3035(3) 0.4808(2) 0.7876(4) 0.0823(14) Uani 0.80 1 d PDU A 1
H72A_2 H 0.2591 0.4933 0.8002 0.099 Uiso 0.80 1 calc PR A 1
C73_2 C 0.3156(3) 0.4708(3) 0.7189(4) 0.0759(13) Uani 0.80 1 d PDU A 1
H73A_2 H 0.2816 0.4784 0.6837 0.091 Uiso 0.80 1 calc PR A 1
C74_2 C 0.3777(2) 0.4495(2) 0.7007(3) 0.0634(11) Uani 0.80 1 d PDU A 1
C75_2 C 0.3900(3) 0.4376(2) 0.6241(3) 0.0806(12) Uani 0.80 1 d PDU A 1
H75A_2 H 0.4332 0.4154 0.6209 0.097 Uiso 0.80 1 calc PR A 1
C76_2 C 0.4012(4) 0.4931(3) 0.5840(4) 0.113(2) Uani 0.80 1 d PDU A 1
H76A_2 H 0.4413 0.5123 0.6040 0.170 Uiso 0.80 1 calc PR A 1
H76B_2 H 0.3606 0.5167 0.5890 0.170 Uiso 0.80 1 calc PR A 1
H76C_2 H 0.4087 0.4854 0.5338 0.170 Uiso 0.80 1 calc PR A 1
C78_2 C 0.3324(4) 0.4036(3) 0.5904(4) 0.122(2) Uani 0.80 1 d PDU A 1
H78A_2 H 0.3256 0.3694 0.6176 0.183 Uiso 0.80 1 calc PR A 1
H78B_2 H 0.3444 0.3941 0.5416 0.183 Uiso 0.80 1 calc PR A 1
H78C_2 H 0.2900 0.4254 0.5901 0.183 Uiso 0.80 1 calc PR A 1
C64'_3 C 0.6138(8) 0.4323(6) 0.7175(8) 0.042(2) Uani 0.20 1 d PU A 2
H64B_3 H 0.6599 0.4449 0.7175 0.051 Uiso 0.20 1 calc PR A 2
C51'_3 C 0.5256(8) 0.3776(7) 0.7120(8) 0.0370(19) Uani 0.20 1 d PU A 2
H51'_3 H 0.4976 0.3453 0.7083 0.044 Uiso 0.20 1 calc PR A 2
C65'_3 C 0.5599(8) 0.4630(6) 0.7319(8) 0.041(2) Uani 0.20 1 d PU A 2
H65B_3 H 0.5594 0.5015 0.7433 0.049 Uiso 0.20 1 calc PR A 2
N4'_3 N 0.5924(8) 0.3793(8) 0.7027(9) 0.0377(18) Uani 0.20 1 d PU A 2
N3'_3 N 0.5042(14) 0.4277(11) 0.7272(17) 0.0409(19) Uani 0.20 1 d PU A 2
C52'_3 C 0.6351(11) 0.3298(8) 0.6853(11) 0.0428(19) Uani 0.20 1 d PU A 2
C53'_3 C 0.6731(14) 0.3101(11) 0.7396(12) 0.044(2) Uani 0.20 1 d PU A 2
C54'_3 C 0.6670(14) 0.3287(11) 0.8115(14) 0.047(2) Uani 0.20 1 d PU A 2
C55'_3 C 0.6414(11) 0.2934(8) 0.8667(11) 0.067(3) Uani 0.20 1 d PU A 2
H55D_3 H 0.5934 0.2842 0.8568 0.100 Uiso 0.20 1 calc PR A 2
H55E_3 H 0.6450 0.3128 0.9122 0.100 Uiso 0.20 1 calc PR A 2
H55F_3 H 0.6686 0.2591 0.8688 0.100 Uiso 0.20 1 calc PR A 2
C56'_3 C 0.6949(7) 0.3933(6) 0.8302(9) 0.035(2) Uani 0.20 1 d PU A 2
H56D_3 H 0.6850 0.4022 0.8796 0.052 Uiso 0.20 1 calc PR A 2
H56E_3 H 0.6716 0.4201 0.7991 0.052 Uiso 0.20 1 calc PR A 2
H56F_3 H 0.7445 0.3954 0.8228 0.052 Uiso 0.20 1 calc PR A 2
C57'_3 C 0.7233(11) 0.2654(10) 0.7201(12) 0.047(2) Uani 0.20 1 d PU A 2
H57B_3 H 0.7526 0.2489 0.7546 0.057 Uiso 0.20 1 calc PR A 2
C58'_3 C 0.7252(13) 0.2493(9) 0.6500(11) 0.053(2) Uani 0.20 1 d PU A 2
H58B_3 H 0.7585 0.2228 0.6362 0.064 Uiso 0.20 1 calc PR A 2
C59'_3 C 0.6816(11) 0.2697(8) 0.6000(11) 0.054(2) Uani 0.20 1 d PU A 2
H59B_3 H 0.6836 0.2547 0.5536 0.064 Uiso 0.20 1 calc PR A 2
C63'_3 C 0.5478(13) 0.2861(9) 0.5163(13) 0.081(4) Uani 0.20 1 d PDU A 2
H63A_3 H 0.5207 0.2628 0.5480 0.121 Uiso 0.20 1 calc PR A 2
H63B_3 H 0.5812 0.2629 0.4917 0.121 Uiso 0.20 1 calc PR A 2
H63C_3 H 0.5173 0.3039 0.4815 0.121 Uiso 0.20 1 calc PR A 2
C60'_3 C 0.6337(11) 0.3117(8) 0.6136(11) 0.053(2) Uani 0.20 1 d PU A 2
C61'_3 C 0.5853(12) 0.3305(8) 0.5592(11) 0.062(3) Uani 0.20 1 d PDU A 2
H61'_3 H 0.5480 0.3485 0.5869 0.074 Uiso 0.20 1 calc PR A 2
C62'_3 C 0.6158(13) 0.3774(10) 0.5196(14) 0.089(5) Uani 0.20 1 d PDU A 2
H62A_3 H 0.6611 0.3666 0.5026 0.133 Uiso 0.20 1 calc PR A 2
H62B_3 H 0.6203 0.4097 0.5509 0.133 Uiso 0.20 1 calc PR A 2
H62C_3 H 0.5861 0.3869 0.4792 0.133 Uiso 0.20 1 calc PR A 2
C69'_3 C 0.4509(10) 0.4128(8) 0.8656(9) 0.069(2) Uani 0.20 1 d PDU A 2
H69B_3 H 0.4819 0.3857 0.8417 0.083 Uiso 0.20 1 calc PR A 2
C70'_3 C 0.4152(12) 0.3759(9) 0.9169(11) 0.084(4) Uani 0.20 1 d PDU A 2
H70A_3 H 0.4313 0.3843 0.9650 0.126 Uiso 0.20 1 calc PR A 2
H70B_3 H 0.4252 0.3369 0.9058 0.126 Uiso 0.20 1 calc PR A 2
H70C_3 H 0.3657 0.3822 0.9135 0.126 Uiso 0.20 1 calc PR A 2
C71'_3 C 0.5035(14) 0.4549(12) 0.8966(15) 0.092(4) Uani 0.20 1 d PDU A 2
H71A_3 H 0.5442 0.4552 0.8668 0.138 Uiso 0.20 1 d PR A 2
H71B_3 H 0.5165 0.4439 0.9448 0.138 Uiso 0.20 1 d PR A 2
H71C_3 H 0.4831 0.4922 0.8974 0.138 Uiso 0.20 1 d PR A 2
C66'_3 C 0.4317(16) 0.4412(12) 0.7400(10) 0.0520(19) Uani 0.20 1 d PDU A 2
C67'_3 C 0.4088(9) 0.4321(8) 0.8059(11) 0.063(2) Uani 0.20 1 d PDU A 2
C68'_3 C 0.3379(9) 0.4478(8) 0.8175(10) 0.068(2) Uani 0.20 1 d PDU A 2
H68B_3 H 0.3157 0.4443 0.8617 0.082 Uiso 0.20 1 calc PR A 2
C72'_3 C 0.3074(12) 0.4679(10) 0.7588(11) 0.068(3) Uani 0.20 1 d PDU A 2
H72B_3 H 0.2605 0.4765 0.7658 0.081 Uiso 0.20 1 calc PR A 2
C73'_3 C 0.3279(10) 0.4787(10) 0.6925(11) 0.066(2) Uani 0.20 1 d PDU A 2
H73B_3 H 0.2998 0.4953 0.6569 0.080 Uiso 0.20 1 calc PR A 2
C74'_3 C 0.3939(10) 0.4627(9) 0.6829(12) 0.063(2) Uani 0.20 1 d PDU A 2
C75'_3 C 0.4288(11) 0.4698(8) 0.6091(11) 0.072(3) Uani 0.20 1 d PDU A 2
H75B_3 H 0.4793 0.4731 0.6171 0.087 Uiso 0.20 1 calc PR A 2
C78'_3 C 0.4156(12) 0.4202(9) 0.5621(12) 0.081(4) Uani 0.20 1 d PU A 2
H78D_3 H 0.4451 0.3893 0.5771 0.121 Uiso 0.20 1 calc PR A 2
H78E_3 H 0.4255 0.4300 0.5129 0.121 Uiso 0.20 1 calc PR A 2
H78F_3 H 0.3675 0.4090 0.5657 0.121 Uiso 0.20 1 calc PR A 2
C76'_3 C 0.4032(14) 0.5238(10) 0.5726(13) 0.086(4) Uani 0.20 1 d PDU A 2
H76D_3 H 0.4355 0.5347 0.5358 0.129 Uiso 0.20 1 calc PR A 2
H76E_3 H 0.4001 0.5536 0.6078 0.129 Uiso 0.20 1 calc PR A 2
H76F_3 H 0.3580 0.5173 0.5512 0.129 Uiso 0.20 1 calc PR 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
Cl1_1 0.0494(3) 0.0408(3) 0.0312(3) 0.0006(2) 0.0039(2) -0.0095(2)
Si1_1 0.0271(3) 0.0246(3) 0.0337(3) -0.0010(2) -0.0002(2) -0.0012(2)
O1_1 0.0276(7) 0.0245(7) 0.0319(8) -0.0002(6) -0.0026(6) -0.0021(5)
B1_1 0.0276(11) 0.0244(10) 0.0307(12) -0.0003(9) -0.0029(9) -0.0005(8)
N1_1 0.0342(9) 0.0252(8) 0.0306(9) -0.0004(7) -0.0037(7) -0.0009(7)
N2_1 0.0320(9) 0.0270(9) 0.0276(9) -0.0007(7) 0.0001(7) -0.0044(7)
F1_1 0.0534(8) 0.0301(7) 0.0470(8) 0.0033(6) -0.0169(6) 0.0019(6)
F2_1 0.0666(10) 0.0526(9) 0.0559(10) 0.0116(7) -0.0245(8) 0.0121(8)
F3_1 0.0469(9) 0.0827(12) 0.0411(9) 0.0050(8) -0.0188(7) -0.0058(8)
F5_1 0.0529(9) 0.0603(9) 0.0399(8) -0.0044(7) -0.0082(7) -0.0251(7)
F6_1 0.0515(8) 0.0323(7) 0.0385(8) -0.0011(5) -0.0049(6) -0.0111(6)
F7_1 0.0279(6) 0.0270(6) 0.0510(8) -0.0013(5) 0.0016(5) 0.0021(5)
C1_1 0.0313(10) 0.0262(10) 0.0250(10) 0.0002(8) -0.0034(8) -0.0011(8)
C2_1 0.0310(10) 0.0286(10) 0.0301(11) -0.0014(8) 0.0043(8) -0.0041(8)
C3_1 0.0388(11) 0.0312(11) 0.0335(12) -0.0020(9) 0.0060(9) -0.0081(9)
C4_1 0.0528(14) 0.0390(12) 0.0295(12) -0.0016(9) 0.0003(10) -0.0053(11)
C5_1 0.0622(16) 0.0442(14) 0.0344(13) -0.0021(10) -0.0017(11) -0.0102(12)
C6_1 0.086(2) 0.0402(14) 0.0393(14) 0.0021(11) -0.0063(13) -0.0123(14)
C7_1 0.0481(13) 0.0344(11) 0.0399(13) -0.0065(10) 0.0156(10) -0.0079(10)
F8_1 0.0351(7) 0.0480(8) 0.0465(8) -0.0085(6) 0.0099(6) -0.0047(6)
C8_1 0.0408(13) 0.0334(12) 0.0549(15) -0.0044(10) 0.0149(11) -0.0021(10)
F9_1 0.0515(9) 0.0518(9) 0.0450(8) 0.0107(7) 0.0062(7) -0.0146(7)
C9_1 0.0336(11) 0.0385(12) 0.0483(14) 0.0020(10) 0.0044(10) -0.0017(9)
F10_1 0.0567(9) 0.0271(7) 0.0608(10) 0.0111(6) 0.0005(7) -0.0032(6)
C10_1 0.0308(10) 0.0340(11) 0.0353(12) 0.0012(9) 0.0030(8) -0.0056(9)
F11_1 0.0423(7) 0.0238(6) 0.0523(8) -0.0006(5) 0.0072(6) 0.0037(5)
C11_1 0.0338(11) 0.0462(13) 0.0343(12) 0.0016(10) 0.0003(9) -0.0005(10)
F12_1 0.0353(7) 0.0485(8) 0.0410(8) 0.0072(6) -0.0098(6) 0.0002(6)
C12_1 0.0584(16) 0.0577(16) 0.0412(15) 0.0106(12) 0.0016(12) -0.0019(13)
F13_1 0.0343(8) 0.0499(9) 0.0972(13) 0.0207(9) -0.0175(8) 0.0037(7)
C13_1 0.0663(18) 0.077(2) 0.0433(16) -0.0076(14) 0.0039(13) -0.0277(16)
F14_1 0.0392(9) 0.0522(10) 0.1334(18) -0.0062(11) 0.0222(10) 0.0128(7)
C14_1 0.0414(12) 0.0294(11) 0.0382(12) -0.0007(9) 0.0027(9) -0.0097(9)
F15_1 0.0697(11) 0.0600(11) 0.0810(13) -0.0229(9) 0.0356(10) 0.0008(9)
C15_1 0.0460(12) 0.0263(10) 0.0358(12) 0.0012(9) -0.0022(9) -0.0077(9)
F16_1 0.0521(8) 0.0457(8) 0.0370(8) -0.0083(6) 0.0059(6) -0.0039(7)
C16_1 0.0386(12) 0.0252(10) 0.0515(14) -0.0043(9) -0.0002(10) 0.0031(9)
C17_1 0.0568(15) 0.0356(12) 0.0541(15) -0.0091(11) 0.0112(12) 0.0021(11)
C18_1 0.0702(17) 0.0458(14) 0.0392(14) -0.0053(11) 0.0014(12) -0.0004(13)
C19_1 0.099(2) 0.0564(17) 0.0444(16) -0.0060(13) 0.0110(16) -0.0084(17)
C20_1 0.087(2) 0.0597(18) 0.0527(18) -0.0061(14) -0.0038(16) -0.0145(16)
C21_1 0.0694(19) 0.0641(19) 0.080(2) -0.0185(16) 0.0195(16) 0.0114(16)
C22_1 0.0647(19) 0.076(2) 0.105(3) -0.021(2) 0.0178(18) 0.0215(17)
C23_1 0.0523(16) 0.0563(17) 0.104(2) -0.0112(17) -0.0116(16) 0.0187(14)
C24_1 0.0433(13) 0.0306(12) 0.0730(17) -0.0052(11) -0.0110(12) 0.0069(10)
C25_1 0.0575(16) 0.0313(12) 0.0674(17) -0.0020(11) -0.0276(13) 0.0061(11)
C25'_1 0.085(2) 0.0512(17) 0.074(2) 0.0051(15) -0.0302(18) -0.0066(16)
C26_1 0.069(2) 0.0454(16) 0.096(2) -0.0075(16) -0.0377(18) 0.0055(14)
C27_1 0.0280(10) 0.0329(10) 0.0288(11) -0.0005(8) -0.0009(8) -0.0011(8)
C28_1 0.0337(11) 0.0360(11) 0.0346(12) 0.0009(9) -0.0056(9) 0.0007(9)
C29_1 0.0409(12) 0.0454(13) 0.0377(13) 0.0062(10) -0.0071(10) 0.0043(10)
C30_1 0.0341(11) 0.0603(15) 0.0321(12) 0.0030(10) -0.0081(9) -0.0027(11)
C31_1 0.0376(12) 0.0494(13) 0.0313(12) -0.0036(10) -0.0010(9) -0.0157(10)
C32_1 0.0357(11) 0.0354(11) 0.0305(11) 0.0019(9) -0.0004(9) -0.0061(9)
C33_1 0.0294(10) 0.0247(10) 0.0378(11) 0.0016(8) 0.0021(8) -0.0016(8)
C34_1 0.0292(10) 0.0288(10) 0.0470(13) 0.0044(9) 0.0006(9) -0.0004(8)
C35_1 0.0298(11) 0.0321(12) 0.0737(17) 0.0115(11) -0.0043(11) 0.0004(9)
C36_1 0.0341(12) 0.0316(12) 0.0850(19) 0.0019(12) 0.0140(12) 0.0056(10)
C37_1 0.0477(14) 0.0349(12) 0.0646(16) -0.0090(11) 0.0217(12) -0.0015(10)
C38_1 0.0391(12) 0.0298(11) 0.0435(13) -0.0023(9) 0.0049(10) -0.0026(9)
C39_1 0.0255(9) 0.0257(9) 0.0297(10) -0.0020(8) -0.0053(8) -0.0015(7)
C40_1 0.0254(9) 0.0264(10) 0.0329(11) -0.0020(8) -0.0050(8) -0.0019(8)
C41_1 0.0273(10) 0.0366(11) 0.0332(11) -0.0048(9) -0.0009(8) -0.0052(8)
C42_1 0.0354(11) 0.0388(12) 0.0330(12) 0.0046(9) -0.0018(9) -0.0115(9)
C43_1 0.0385(11) 0.0262(10) 0.0406(12) 0.0035(9) -0.0062(9) -0.0046(9)
C44_1 0.0317(10) 0.0262(10) 0.0337(11) -0.0020(8) -0.0022(8) -0.0001(8)
Cl2_2 0.0795(6) 0.0522(5) 0.0430(5) 0.0009(4) 0.0171(4) -0.0061(4)
Si2_2 0.0324(4) 0.0457(5) 0.0474(5) 0.0029(4) 0.0062(3) 0.0001(3)
O2_2 0.0371(11) 0.0416(12) 0.0480(13) -0.0020(10) -0.0007(9) -0.0001(9)
B2_2 0.0312(17) 0.0407(16) 0.042(2) 0.0035(15) -0.0040(13) -0.0001(14)
F31_2 0.081(2) 0.0448(17) 0.077(3) 0.0024(18) -0.0003(19) 0.0204(16)
F32_2 0.080(2) 0.0525(14) 0.0722(18) 0.0167(12) -0.0100(15) 0.0034(13)
F33_2 0.0733(17) 0.0646(17) 0.0561(16) 0.0068(12) -0.0028(13) -0.0075(13)
F34_2 0.0398(11) 0.0495(13) 0.0601(16) -0.0065(11) 0.0023(10) -0.0050(9)
F35_2 0.0312(11) 0.0459(11) 0.0634(18) 0.0092(11) 0.0000(11) 0.0069(9)
F41_2 0.0764(19) 0.0615(16) 0.0683(17) 0.0171(13) -0.0051(15) 0.0179(16)
F42_2 0.093(2) 0.128(3) 0.0629(16) 0.0295(17) -0.0112(16) 0.0360(19)
F43_2 0.096(2) 0.166(3) 0.0694(18) -0.004(2) -0.0422(16) -0.012(2)
F44_2 0.086(2) 0.128(3) 0.0788(19) -0.027(2) -0.0132(17) -0.053(2)
F45_2 0.0689(18) 0.0612(16) 0.0557(14) -0.0128(11) 0.0001(13) -0.0275(14)
F51_2 0.0402(11) 0.0807(19) 0.0544(14) -0.0222(14) -0.0042(9) -0.0026(14)
F52_2 0.0461(13) 0.094(2) 0.0795(17) -0.0336(17) 0.0124(11) 0.0031(15)
F53_2 0.0305(11) 0.071(2) 0.087(2) -0.0106(17) 0.0031(12) 0.0078(14)
F54_2 0.0386(15) 0.0683(19) 0.0605(19) 0.0074(13) -0.0180(12) 0.0087(13)
F55_2 0.0435(12) 0.0628(14) 0.0456(13) -0.0071(11) -0.0105(9) 0.0126(10)
C79_2 0.0374(16) 0.0372(14) 0.0436(17) -0.0050(13) -0.0111(13) 0.0009(13)
C80_2 0.0341(16) 0.0395(15) 0.0446(19) -0.0051(13) -0.0075(13) -0.0060(13)
C81_2 0.0416(16) 0.0417(16) 0.0451(19) -0.0088(13) -0.0103(14) -0.0037(13)
C82_2 0.0546(18) 0.0511(19) 0.0386(17) -0.0006(14) -0.0072(14) -0.0104(15)
C83_2 0.064(2) 0.0417(16) 0.0542(19) 0.0017(14) -0.0147(16) 0.0023(15)
C84_2 0.0555(19) 0.0414(16) 0.0528(18) -0.0054(14) -0.0084(15) 0.0053(15)
C85'_2 0.0339(14) 0.0455(16) 0.042(2) 0.0005(14) -0.0080(13) -0.0010(13)
C86'_2 0.0367(16) 0.0462(16) 0.0406(18) -0.0023(14) -0.0035(13) 0.0052(13)
C87'_2 0.0337(15) 0.0512(17) 0.051(2) 0.0029(16) -0.0086(15) 0.0027(14)
C88'_2 0.0288(15) 0.053(2) 0.065(2) -0.0029(16) 0.0017(14) 0.0020(14)
C89'_2 0.0368(15) 0.057(2) 0.060(2) -0.0119(17) 0.0047(14) -0.0019(16)
C90'_2 0.0358(16) 0.054(2) 0.0499(18) -0.0082(15) -0.0043(13) -0.0044(15)
C91_2 0.0280(14) 0.056(2) 0.0471(17) 0.0008(14) -0.0029(13) 0.0026(14)
C92_2 0.0399(18) 0.069(2) 0.0463(18) -0.0042(16) -0.0015(14) -0.0132(16)
C93_2 0.0475(19) 0.092(3) 0.058(2) -0.012(2) -0.0043(16) -0.020(2)
C94_2 0.053(2) 0.105(3) 0.053(2) -0.004(2) -0.0125(16) 0.000(2)
C95_2 0.056(2) 0.088(3) 0.052(2) 0.0088(19) -0.0044(16) 0.017(2)
C96_2 0.0402(17) 0.063(2) 0.049(2) 0.0037(16) -0.0024(15) 0.0073(15)
Cl3'_3 0.082(2) 0.0393(18) 0.058(2) -0.0062(16) 0.0024(18) -0.0034(16)
B2'_3 0.038(3) 0.040(4) 0.045(4) -0.001(3) -0.007(3) 0.003(3)
F31'_3 0.042(4) 0.031(4) 0.041(4) 0.003(3) -0.004(3) -0.002(3)
F32'_3 0.076(6) 0.074(5) 0.079(5) 0.018(4) -0.001(4) 0.008(4)
F33'_3 0.083(5) 0.078(5) 0.066(5) 0.003(4) 0.008(4) -0.001(4)
F34'_3 0.068(4) 0.071(5) 0.063(5) 0.000(4) -0.005(4) -0.006(4)
F35'_3 0.057(5) 0.063(4) 0.061(5) 0.004(4) 0.000(4) 0.018(4)
F41'_3 0.072(5) 0.061(4) 0.073(5) 0.008(4) -0.014(4) -0.016(4)
F42'_3 0.077(5) 0.071(4) 0.066(4) 0.019(3) -0.015(4) -0.005(4)
F43'_3 0.072(5) 0.068(4) 0.055(4) 0.001(4) -0.023(3) 0.001(4)
F44'_3 0.067(5) 0.064(4) 0.063(4) -0.012(4) -0.014(4) -0.010(4)
F45'_3 0.060(5) 0.058(4) 0.051(4) 0.005(3) -0.002(4) -0.007(4)
F51'_3 0.045(4) 0.051(4) 0.038(4) 0.004(3) -0.007(3) 0.002(4)
F52'_3 0.046(4) 0.065(4) 0.054(4) -0.002(4) 0.012(3) -0.003(4)
F53'_3 0.043(4) 0.064(5) 0.064(5) -0.004(4) -0.003(3) 0.000(4)
F54'_3 0.053(5) 0.071(6) 0.060(5) 0.010(4) -0.016(4) 0.003(4)
F55'_3 0.053(4) 0.069(5) 0.049(4) 0.004(4) -0.007(3) 0.003(4)
C79'_3 0.044(3) 0.041(3) 0.045(3) -0.005(3) -0.009(3) 0.002(3)
C80'_3 0.042(3) 0.044(3) 0.045(4) -0.004(3) -0.009(3) 0.001(3)
C81'_3 0.054(4) 0.051(4) 0.048(4) -0.006(3) -0.006(3) -0.007(3)
C82'_3 0.061(4) 0.055(4) 0.051(4) 0.000(3) -0.002(3) -0.006(3)
C83'_3 0.059(3) 0.049(3) 0.052(3) 0.001(3) -0.005(3) 0.001(3)
C84'_3 0.052(3) 0.043(3) 0.051(3) -0.003(3) -0.006(3) 0.004(3)
C85'_3 0.041(3) 0.047(3) 0.042(3) -0.004(3) -0.004(3) 0.000(3)
C86'_3 0.040(3) 0.049(3) 0.045(3) 0.000(3) -0.004(3) 0.003(3)
C87'_3 0.042(3) 0.051(4) 0.049(4) -0.001(3) -0.006(3) 0.001(3)
C88'_3 0.037(3) 0.053(4) 0.055(3) -0.003(3) -0.002(3) 0.000(3)
C89'_3 0.039(3) 0.047(4) 0.051(3) -0.002(3) 0.002(3) -0.002(3)
C90'_3 0.037(3) 0.046(4) 0.044(3) -0.002(3) -0.006(3) -0.001(3)
C91'_3 0.038(3) 0.051(3) 0.048(3) 0.000(3) -0.003(3) 0.001(3)
C92'_3 0.044(4) 0.056(3) 0.047(3) -0.001(3) -0.003(3) -0.002(3)
C93'_3 0.047(3) 0.060(4) 0.050(3) -0.003(3) -0.005(3) -0.004(3)
C94'_3 0.051(4) 0.058(4) 0.047(3) 0.001(3) -0.007(3) 0.003(3)
C95'_3 0.051(4) 0.056(4) 0.053(4) 0.004(3) -0.006(3) 0.002(3)
C96'_3 0.045(4) 0.052(4) 0.051(4) 0.003(3) -0.007(3) -0.002(3)
N3_2 0.0326(19) 0.041(2) 0.0406(16) -0.0005(15) 0.0041(14) 0.0035(14)
N4_2 0.0306(15) 0.0370(17) 0.0422(14) 0.0003(13) 0.0046(12) 0.0001(11)
C51_2 0.0305(15) 0.0406(16) 0.0342(17) -0.0011(12) 0.0010(12) 0.0000(12)
C64_2 0.0411(16) 0.0437(18) 0.057(2) 0.0032(16) 0.0146(15) -0.0018(14)
C65_2 0.0438(17) 0.0425(17) 0.054(2) 0.0063(15) 0.0086(15) 0.0039(14)
C52_2 0.0325(16) 0.0402(19) 0.051(2) -0.0044(14) 0.0075(14) 0.0033(13)
C53_2 0.0364(16) 0.0374(16) 0.057(2) -0.0003(19) -0.0014(19) 0.0009(13)
C54_2 0.0478(19) 0.045(2) 0.047(3) -0.0029(17) -0.0089(19) -0.0023(16)
C55_2 0.098(3) 0.080(3) 0.072(3) 0.021(2) -0.015(3) 0.005(3)
C56_2 0.119(4) 0.112(4) 0.094(4) -0.018(3) 0.007(3) -0.055(3)
C57_2 0.0406(17) 0.0438(18) 0.071(2) 0.000(2) 0.001(2) 0.0048(14)
C58_2 0.0506(19) 0.0478(19) 0.079(3) -0.010(2) 0.013(2) 0.0109(15)
C59_2 0.058(2) 0.056(2) 0.067(2) -0.0176(18) 0.012(2) 0.0071(18)
C60_2 0.0464(16) 0.051(2) 0.056(2) -0.0124(15) 0.0078(16) -0.0003(16)
C61_2 0.062(2) 0.068(2) 0.055(2) -0.0159(19) 0.0034(17) -0.002(2)
C62_2 0.082(3) 0.092(3) 0.079(3) -0.006(3) -0.012(2) -0.019(3)
C63_2 0.072(3) 0.088(3) 0.077(3) -0.026(2) 0.003(2) -0.009(2)
C66_2 0.0405(16) 0.0451(16) 0.059(2) -0.0045(18) 0.0100(18) 0.0081(13)
C67_2 0.070(2) 0.056(2) 0.063(2) -0.0028(17) 0.0223(17) 0.0047(17)
C68_2 0.088(3) 0.075(2) 0.081(2) -0.010(2) 0.034(2) 0.003(2)
C69_2 0.096(3) 0.071(3) 0.065(2) -0.004(2) 0.007(2) 0.007(2)
C70_2 0.147(4) 0.099(3) 0.075(3) -0.011(3) 0.018(3) 0.010(3)
C71_2 0.115(3) 0.084(3) 0.082(3) -0.011(2) -0.017(3) -0.001(3)
C72_2 0.065(2) 0.078(3) 0.104(3) 0.003(2) 0.020(2) 0.012(2)
C73_2 0.057(2) 0.075(2) 0.095(3) 0.003(3) -0.001(2) 0.015(2)
C74_2 0.048(2) 0.057(2) 0.085(2) -0.0003(18) -0.0047(17) 0.0156(17)
C75_2 0.081(2) 0.081(3) 0.079(2) -0.003(2) -0.026(2) 0.020(2)
C76_2 0.127(4) 0.108(4) 0.104(4) 0.011(3) -0.011(3) 0.013(3)
C78_2 0.123(4) 0.119(4) 0.124(4) -0.013(3) -0.050(3) 0.007(3)
C64'_3 0.042(3) 0.041(3) 0.044(4) 0.000(3) 0.004(3) -0.001(3)
C51'_3 0.035(3) 0.038(3) 0.038(3) -0.004(3) 0.001(3) -0.001(3)
C65'_3 0.042(3) 0.039(3) 0.043(4) 0.001(3) 0.005(3) 0.001(3)
N4'_3 0.034(3) 0.039(3) 0.041(3) -0.001(3) 0.006(3) 0.002(3)
N3'_3 0.040(3) 0.039(3) 0.044(3) -0.002(3) 0.002(3) 0.005(3)
C52'_3 0.039(3) 0.041(3) 0.048(3) -0.002(3) 0.004(3) 0.003(3)
C53'_3 0.042(3) 0.040(3) 0.051(3) -0.003(3) 0.001(3) 0.001(3)
C54'_3 0.046(4) 0.046(4) 0.051(4) 0.000(3) -0.001(4) 0.000(3)
C55'_3 0.066(5) 0.069(5) 0.064(5) 0.006(4) 0.001(4) -0.012(4)
C56'_3 0.031(4) 0.031(4) 0.041(4) 0.000(3) -0.009(4) 0.010(3)
C57'_3 0.043(3) 0.046(3) 0.053(4) -0.003(3) 0.001(3) 0.003(3)
C58'_3 0.053(4) 0.050(4) 0.056(4) -0.008(3) 0.001(4) 0.005(3)
C59'_3 0.054(4) 0.052(4) 0.055(4) -0.007(3) 0.005(3) 0.004(3)
C63'_3 0.082(6) 0.081(6) 0.080(6) -0.003(5) -0.003(4) -0.004(4)
C60'_3 0.052(3) 0.054(3) 0.054(3) -0.008(3) 0.009(3) 0.005(3)
C61'_3 0.062(4) 0.066(4) 0.057(4) -0.008(4) 0.001(3) 0.005(4)
C62'_3 0.088(6) 0.088(6) 0.091(6) 0.008(5) -0.003(5) -0.002(5)
C69'_3 0.073(4) 0.070(4) 0.064(4) -0.004(3) 0.008(3) 0.003(3)
C70'_3 0.086(6) 0.085(6) 0.081(6) 0.010(5) 0.003(5) 0.000(5)
C71'_3 0.095(6) 0.091(6) 0.090(6) 0.004(5) -0.007(4) -0.010(4)
C66'_3 0.048(3) 0.049(3) 0.058(3) -0.004(3) 0.003(3) 0.006(3)
C67'_3 0.063(3) 0.062(4) 0.065(3) -0.002(3) 0.009(3) 0.003(3)
C68'_3 0.067(3) 0.069(4) 0.071(4) 0.001(3) 0.012(3) 0.003(3)
C72'_3 0.064(4) 0.070(4) 0.069(4) 0.000(4) 0.002(3) 0.006(3)
C73'_3 0.061(4) 0.067(4) 0.072(4) 0.001(4) -0.004(3) 0.008(3)
C74'_3 0.059(3) 0.063(3) 0.068(3) -0.002(3) -0.004(3) 0.012(3)
C75'_3 0.073(4) 0.074(4) 0.070(4) -0.001(4) -0.007(4) 0.008(4)
C78'_3 0.084(6) 0.080(5) 0.078(5) -0.006(4) -0.004(5) 0.004(5)
C76'_3 0.092(6) 0.082(5) 0.086(6) 0.005(4) 0.004(5) 0.001(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

Cl1_1 Si1_1 2.0490(8) . ?
Si1_1 O1_1 1.5682(15) . ?
Si1_1 C1_1 1.911(2) . ?
Si1_1 H1_1 1.47(2) . ?
O1_1 B1_1 1.492(3) . ?
B1_1 C33_1 1.649(3) . ?
B1_1 C27_1 1.653(3) . ?
B1_1 C39_1 1.667(3) . ?
N1_1 C1_1 1.358(3) . ?
N1_1 C15_1 1.379(3) . ?
N1_1 C16_1 1.444(3) . ?
N2_1 C1_1 1.344(3) . ?
N2_1 C14_1 1.381(3) . ?
N2_1 C2_1 1.455(3) . ?
F1_1 C28_1 1.353(3) . ?
F2_1 C29_1 1.341(3) . ?
F3_1 C30_1 1.344(3) . ?
F5_1 C31_1 1.347(3) . ?
F6_1 C32_1 1.360(3) . ?
F7_1 C40_1 1.353(2) . ?
C2_1 C3_1 1.395(3) . ?
C2_1 C10_1 1.397(3) . ?
C3_1 C7_1 1.402(3) . ?
C3_1 C4_1 1.526(4) . ?
C4_1 C5_1 1.526(3) . ?
C4_1 C6_1 1.532(4) . ?
C4_1 H4A_1 1.0000 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 C8_1 1.379(4) . ?
C7_1 H7A_1 0.9500 . ?
F8_1 C41_1 1.343(3) . ?
C8_1 C9_1 1.388(4) . ?
C8_1 H8A_1 0.9500 . ?
F9_1 C42_1 1.340(3) . ?
C9_1 C10_1 1.395(3) . ?
C9_1 H9A_1 0.9500 . ?
F10_1 C43_1 1.346(3) . ?
C10_1 C11_1 1.523(3) . ?
F11_1 C44_1 1.355(3) . ?
C11_1 C12_1 1.523(4) . ?
C11_1 C13_1 1.530(4) . ?
C11_1 H11A_1 1.0000 . ?
F12_1 C34_1 1.348(3) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
F13_1 C35_1 1.352(3) . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
F14_1 C36_1 1.347(3) . ?
C14_1 C15_1 1.343(4) . ?
C14_1 H14A_1 0.9500 . ?
F15_1 C37_1 1.341(3) . ?
C15_1 H15A_1 0.9500 . ?
F16_1 C38_1 1.355(3) . ?
C16_1 C17_1 1.401(4) . ?
C16_1 C24_1 1.404(4) . ?
C17_1 C21_1 1.384(4) . ?
C17_1 C18_1 1.519(4) . ?
C18_1 C19_1 1.530(4) . ?
C18_1 C20_1 1.541(4) . ?
C18_1 H18A_1 1.0000 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 C22_1 1.364(6) . ?
C21_1 H21A_1 0.9500 . ?
C22_1 C23_1 1.387(6) . ?
C22_1 H22A_1 0.9500 . ?
C23_1 C24_1 1.400(5) . ?
C23_1 H23A_1 0.9500 . ?
C24_1 C25_1 1.513(5) . ?
C25_1 C25'_1 1.532(5) . ?
C25_1 C26_1 1.533(4) . ?
C25_1 H25A_1 1.0000 . ?
C25'_1 H25B_1 0.9800 . ?
C25'_1 H25C_1 0.9800 . ?
C25'_1 H25D_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C32_1 1.386(3) . ?
C27_1 C28_1 1.390(3) . ?
C28_1 C29_1 1.391(3) . ?
C29_1 C30_1 1.372(4) . ?
C30_1 C31_1 1.375(4) . ?
C31_1 C32_1 1.381(3) . ?
C33_1 C38_1 1.381(3) . ?
C33_1 C34_1 1.393(3) . ?
C34_1 C35_1 1.378(3) . ?
C35_1 C36_1 1.367(4) . ?
C36_1 C37_1 1.374(5) . ?
C37_1 C38_1 1.394(4) . ?
C39_1 C40_1 1.387(3) . ?
C39_1 C44_1 1.394(3) . ?
C40_1 C41_1 1.379(3) . ?
C41_1 C42_1 1.376(3) . ?
C42_1 C43_1 1.382(4) . ?
C43_1 C44_1 1.380(3) . ?
Cl2_2 Si2_2 2.0391(13) . ?
Si2_2 O2_2 1.541(3) . ?
Si2_2 C51_2 1.903(4) . ?
Si2_2 C51'_3 2.416(16) . ?
Si2_2 H2_2 1.49(2) . ?
O2_2 B2_2 1.458(5) . ?
B2_2 C85'_2 1.639(6) . ?
B2_2 C91_2 1.647(6) . ?
B2_2 C79_2 1.679(6) . ?
F31_2 C84_2 1.364(4) . ?
F32_2 C83_2 1.361(4) . ?
F33_2 C82_2 1.340(4) . ?
F34_2 C81_2 1.346(4) . ?
F35_2 C80_2 1.358(4) . ?
F41_2 C96_2 1.352(6) . ?
F42_2 C95_2 1.342(6) . ?
F43_2 C94_2 1.346(5) . ?
F44_2 C93_2 1.349(6) . ?
F45_2 C92_2 1.350(5) . ?
F51_2 C90'_2 1.362(5) . ?
F52_2 C89'_2 1.355(5) . ?
F53_2 C88'_2 1.343(5) . ?
F54_2 C87'_2 1.356(5) . ?
F55_2 C86'_2 1.357(4) . ?
C79_2 C84_2 1.377(5) . ?
C79_2 C80_2 1.388(5) . ?
C80_2 C81_2 1.377(5) . ?
C81_2 C82_2 1.369(5) . ?
C82_2 C83_2 1.370(5) . ?
C83_2 C84_2 1.377(6) . ?
C85'_2 C90'_2 1.369(5) . ?
C85'_2 C86'_2 1.396(5) . ?
C86'_2 C87'_2 1.378(5) . ?
C87'_2 C88'_2 1.368(6) . ?
C88'_2 C89'_2 1.363(6) . ?
C89'_2 C90'_2 1.389(5) . ?
C91_2 C92_2 1.373(5) . ?
C91_2 C96_2 1.391(5) . ?
C92_2 C93_2 1.375(5) . ?
C93_2 C94_2 1.368(7) . ?
C94_2 C95_2 1.355(7) . ?
C95_2 C96_2 1.388(6) . ?
Cl3'_3 B2'_3 1.99(2) . ?
B2'_3 C79'_3 1.46(2) . ?
B2'_3 C85'_3 1.70(2) . ?
B2'_3 C91'_3 1.70(2) . ?
F31'_3 C84'_3 1.367(8) . ?
F32'_3 C83'_3 1.364(8) . ?
F33'_3 C82'_3 1.333(8) . ?
F34'_3 C81'_3 1.358(8) . ?
F35'_3 C80'_3 1.325(7) . ?
F41'_3 C96'_3 1.251(17) . ?
F42'_3 C95'_3 1.323(15) . ?
F43'_3 C94'_3 1.359(16) . ?
F44'_3 C93'_3 1.363(17) . ?
F45'_3 C92'_3 1.357(16) . ?
F51'_3 C90'_3 1.314(15) . ?
F52'_3 C89'_3 1.338(15) . ?
F53'_3 C88'_3 1.35(2) . ?
F54'_3 C87'_3 1.32(2) . ?
F55'_3 C86'_3 1.325(15) . ?
C79'_3 C80'_3 1.3900 . ?
C79'_3 C84'_3 1.3900 . ?
C80'_3 C81'_3 1.3900 . ?
C81'_3 C82'_3 1.3900 . ?
C82'_3 C83'_3 1.3900 . ?
C83'_3 C84'_3 1.3900 . ?
C85'_3 C86'_3 1.3900 . ?
C85'_3 C90'_3 1.3900 . ?
C86'_3 C87'_3 1.3900 . ?
C87'_3 C88'_3 1.3900 . ?
C88'_3 C89'_3 1.3900 . ?
C89'_3 C90'_3 1.3900 . ?
C91'_3 C92'_3 1.3900 . ?
C91'_3 C96'_3 1.3900 . ?
C92'_3 C93'_3 1.3900 . ?
C93'_3 C94'_3 1.3900 . ?
C94'_3 C95'_3 1.3900 . ?
C95'_3 C96'_3 1.3900 . ?
N3_2 C51_2 1.356(7) . ?
N3_2 C65_2 1.364(6) . ?
N3_2 C66_2 1.451(8) . ?
N4_2 C51_2 1.353(5) . ?
N4_2 C64_2 1.372(5) . ?
N4_2 C52_2 1.456(5) . ?
C64_2 C65_2 1.342(5) . ?
C64_2 H64A_2 0.9500 . ?
C65_2 H65A_2 0.9500 . ?
C52_2 C53_2 1.398(7) . ?
C52_2 C60_2 1.406(6) . ?
C53_2 C57_2 1.387(7) . ?
C53_2 C54_2 1.514(6) . ?
C54_2 C56_2 1.477(9) . ?
C54_2 C55_2 1.519(7) . ?
C54_2 H54A_2 1.0000 . ?
C55_2 H55A_2 0.9800 . ?
C55_2 H55B_2 0.9800 . ?
C55_2 H55C_2 0.9800 . ?
C56_2 H56A_2 0.9800 . ?
C56_2 H56B_2 0.9800 . ?
C56_2 H56C_2 0.9800 . ?
C57_2 C58_2 1.399(7) . ?
C57_2 H57A_2 0.9500 . ?
C58_2 C59_2 1.350(8) . ?
C58_2 H58A_2 0.9500 . ?
C59_2 C60_2 1.396(6) . ?
C59_2 H59A_2 0.9500 . ?
C60_2 C61_2 1.520(7) . ?
C61_2 C63_2 1.525(7) . ?
C61_2 C62_2 1.563(8) . ?
C61_2 H61A_2 1.0000 . ?
C62_2 H62A_2 0.9800 . ?
C62_2 H62B_2 0.9800 . ?
C62_2 H62C_2 0.9800 . ?
C63_2 H63A_2 0.9800 . ?
C63_2 H63B_2 0.9800 . ?
C63_2 H63C_2 0.9800 . ?
C66_2 C67_2 1.370(6) . ?
C66_2 C74_2 1.412(6) . ?
C67_2 C68_2 1.451(6) . ?
C67_2 C69_2 1.484(8) . ?
C68_2 C72_2 1.365(8) . ?
C68_2 H68A_2 0.9500 . ?
C69_2 C70_2 1.504(8) . ?
C69_2 C71_2 1.567(9) . ?
C69_2 H69A_2 1.0000 . ?
C70_2 H70A_2 0.9800 . ?
C70_2 H70B_2 0.9800 . ?
C70_2 H70C_2 0.9800 . ?
C70_2 H71B_3 1.2964 . ?
C71_2 H71A_2 0.9800 . ?
C71_2 H71B_2 0.9800 . ?
C71_2 H71C_2 0.9800 . ?
C71_2 H71A_3 1.1999 . ?
C71_2 H71C_3 0.8771 . ?
C72_2 C73_2 1.345(8) . ?
C72_2 H72A_2 0.9500 . ?
C73_2 C74_2 1.364(7) . ?
C73_2 H73A_2 0.9500 . ?
C74_2 C75_2 1.498(8) . ?
C75_2 C78_2 1.525(8) . ?
C75_2 C76_2 1.553(9) . ?
C75_2 H75A_2 1.0000 . ?
C76_2 H76A_2 0.9800 . ?
C76_2 H76B_2 0.9800 . ?
C76_2 H76C_2 0.9800 . ?
C78_2 H78A_2 0.9800 . ?
C78_2 H78B_2 0.9800 . ?
C78_2 H78C_2 0.9800 . ?
C64'_3 C65'_3 1.32(2) . ?
C64'_3 N4'_3 1.37(2) . ?
C64'_3 H64B_3 0.9500 . ?
C51'_3 N3'_3 1.31(3) . ?
C51'_3 N4'_3 1.32(2) . ?
C51'_3 H51'_3 0.9500 . ?
C65'_3 N3'_3 1.38(3) . ?
C65'_3 H65B_3 0.9500 . ?
N4'_3 C52'_3 1.49(3) . ?
N3'_3 C66'_3 1.48(4) . ?
C52'_3 C53'_3 1.34(3) . ?
C52'_3 C60'_3 1.42(3) . ?
C53'_3 C54'_3 1.44(3) . ?
C53'_3 C57'_3 1.50(4) . ?
C54'_3 C55'_3 1.44(3) . ?
C54'_3 C56'_3 1.68(3) . ?
C55'_3 H55D_3 0.9800 . ?
C55'_3 H55E_3 0.9800 . ?
C55'_3 H55F_3 0.9800 . ?
C56'_3 H56D_3 0.9800 . ?
C56'_3 H56E_3 0.9800 . ?
C56'_3 H56F_3 0.9800 . ?
C57'_3 C58'_3 1.38(3) . ?
C57'_3 H57B_3 0.9500 . ?
C58'_3 C59'_3 1.35(3) . ?
C58'_3 H58B_3 0.9500 . ?
C59'_3 C60'_3 1.40(3) . ?
C59'_3 H59B_3 0.9500 . ?
C63'_3 C61'_3 1.524(17) . ?
C63'_3 H63A_3 0.9800 . ?
C63'_3 H63B_3 0.9800 . ?
C63'_3 H63C_3 0.9800 . ?
C60'_3 C61'_3 1.46(3) . ?
C61'_3 C62'_3 1.482(17) . ?
C61'_3 H61'_3 1.0000 . ?
C62'_3 H62A_3 0.9800 . ?
C62'_3 H62B_3 0.9800 . ?
C62'_3 H62C_3 0.9800 . ?
C69'_3 C67'_3 1.46(3) . ?
C69'_3 C70'_3 1.493(17) . ?
C69'_3 C71'_3 1.552(19) . ?
C69'_3 H69B_3 1.0000 . ?
C70'_3 H70A_3 0.9800 . ?
C70'_3 H70B_3 0.9800 . ?
C70'_3 H70C_3 0.9800 . ?
C71'_3 H71A_3 0.9800 . ?
C71'_3 H71B_3 0.9800 . ?
C71'_3 H71C_3 0.9800 . ?
C66'_3 C67'_3 1.347(17) . ?
C66'_3 C74'_3 1.398(17) . ?
C67'_3 C68'_3 1.454(16) . ?
C68'_3 C72'_3 1.342(17) . ?
C68'_3 H68B_3 0.9500 . ?
C72'_3 C73'_3 1.346(18) . ?
C72'_3 H72B_3 0.9500 . ?
C73'_3 C74'_3 1.360(17) . ?
C73'_3 H73B_3 0.9500 . ?
C74'_3 C75'_3 1.57(3) . ?
C75'_3 C78'_3 1.51(3) . ?
C75'_3 C76'_3 1.551(16) . ?
C75'_3 H75B_3 1.0000 . ?
C78'_3 H78D_3 0.9800 . ?
C78'_3 H78E_3 0.9800 . ?
C78'_3 H78F_3 0.9800 . ?
C76'_3 H76D_3 0.9800 . ?
C76'_3 H76E_3 0.9800 . ?
C76'_3 H76F_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Si1_1 C1_1 110.90(9) . . ?
O1_1 Si1_1 Cl1_1 112.65(6) . . ?
C1_1 Si1_1 Cl1_1 103.08(7) . . ?
O1_1 Si1_1 H1_1 117.5(11) . . ?
C1_1 Si1_1 H1_1 102.5(11) . . ?
Cl1_1 Si1_1 H1_1 108.8(11) . . ?
B1_1 O1_1 Si1_1 147.52(14) . . ?
O1_1 B1_1 C33_1 105.34(17) . . ?
O1_1 B1_1 C27_1 110.80(17) . . ?
C33_1 B1_1 C27_1 113.57(18) . . ?
O1_1 B1_1 C39_1 110.65(17) . . ?
C33_1 B1_1 C39_1 110.47(17) . . ?
C27_1 B1_1 C39_1 106.09(16) . . ?
C1_1 N1_1 C15_1 109.89(19) . . ?
C1_1 N1_1 C16_1 126.63(19) . . ?
C15_1 N1_1 C16_1 123.43(19) . . ?
C1_1 N2_1 C14_1 110.15(19) . . ?
C1_1 N2_1 C2_1 128.52(18) . . ?
C14_1 N2_1 C2_1 121.32(18) . . ?
N2_1 C1_1 N1_1 105.76(18) . . ?
N2_1 C1_1 Si1_1 131.90(16) . . ?
N1_1 C1_1 Si1_1 122.32(16) . . ?
C3_1 C2_1 C10_1 124.9(2) . . ?
C3_1 C2_1 N2_1 117.6(2) . . ?
C10_1 C2_1 N2_1 117.24(19) . . ?
C2_1 C3_1 C7_1 116.1(2) . . ?
C2_1 C3_1 C4_1 121.9(2) . . ?
C7_1 C3_1 C4_1 122.0(2) . . ?
C5_1 C4_1 C3_1 113.1(2) . . ?
C5_1 C4_1 C6_1 109.9(2) . . ?
C3_1 C4_1 C6_1 110.8(2) . . ?
C5_1 C4_1 H4A_1 107.6 . . ?
C3_1 C4_1 H4A_1 107.6 . . ?
C6_1 C4_1 H4A_1 107.6 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C8_1 C7_1 C3_1 120.8(2) . . ?
C8_1 C7_1 H7A_1 119.6 . . ?
C3_1 C7_1 H7A_1 119.6 . . ?
C7_1 C8_1 C9_1 121.3(2) . . ?
C7_1 C8_1 H8A_1 119.4 . . ?
C9_1 C8_1 H8A_1 119.4 . . ?
C8_1 C9_1 C10_1 120.5(2) . . ?
C8_1 C9_1 H9A_1 119.7 . . ?
C10_1 C9_1 H9A_1 119.7 . . ?
C9_1 C10_1 C2_1 116.4(2) . . ?
C9_1 C10_1 C11_1 121.1(2) . . ?
C2_1 C10_1 C11_1 122.5(2) . . ?
C10_1 C11_1 C12_1 112.3(2) . . ?
C10_1 C11_1 C13_1 110.8(2) . . ?
C12_1 C11_1 C13_1 110.4(2) . . ?
C10_1 C11_1 H11A_1 107.7 . . ?
C12_1 C11_1 H11A_1 107.7 . . ?
C13_1 C11_1 H11A_1 107.7 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C15_1 C14_1 N2_1 107.2(2) . . ?
C15_1 C14_1 H14A_1 126.4 . . ?
N2_1 C14_1 H14A_1 126.4 . . ?
C14_1 C15_1 N1_1 107.0(2) . . ?
C14_1 C15_1 H15A_1 126.5 . . ?
N1_1 C15_1 H15A_1 126.5 . . ?
C17_1 C16_1 C24_1 125.0(3) . . ?
C17_1 C16_1 N1_1 117.3(2) . . ?
C24_1 C16_1 N1_1 117.7(2) . . ?
C21_1 C17_1 C16_1 116.5(3) . . ?
C21_1 C17_1 C18_1 120.6(3) . . ?
C16_1 C17_1 C18_1 122.8(2) . . ?
C17_1 C18_1 C19_1 113.2(3) . . ?
C17_1 C18_1 C20_1 110.1(3) . . ?
C19_1 C18_1 C20_1 110.0(3) . . ?
C17_1 C18_1 H18A_1 107.8 . . ?
C19_1 C18_1 H18A_1 107.8 . . ?
C20_1 C18_1 H18A_1 107.8 . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C18_1 C20_1 H20A_1 109.5 . . ?
C18_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C22_1 C21_1 C17_1 120.7(4) . . ?
C22_1 C21_1 H21A_1 119.6 . . ?
C17_1 C21_1 H21A_1 119.6 . . ?
C21_1 C22_1 C23_1 122.0(3) . . ?
C21_1 C22_1 H22A_1 119.0 . . ?
C23_1 C22_1 H22A_1 119.0 . . ?
C22_1 C23_1 C24_1 120.7(3) . . ?
C22_1 C23_1 H23A_1 119.6 . . ?
C24_1 C23_1 H23A_1 119.6 . . ?
C23_1 C24_1 C16_1 115.2(3) . . ?
C23_1 C24_1 C25_1 122.2(3) . . ?
C16_1 C24_1 C25_1 122.7(3) . . ?
C24_1 C25_1 C25'_1 111.0(2) . . ?
C24_1 C25_1 C26_1 113.1(3) . . ?
C25'_1 C25_1 C26_1 109.9(3) . . ?
C24_1 C25_1 H25A_1 107.5 . . ?
C25'_1 C25_1 H25A_1 107.5 . . ?
C26_1 C25_1 H25A_1 107.5 . . ?
C25_1 C25'_1 H25B_1 109.5 . . ?
C25_1 C25'_1 H25C_1 109.5 . . ?
H25B_1 C25'_1 H25C_1 109.5 . . ?
C25_1 C25'_1 H25D_1 109.5 . . ?
H25B_1 C25'_1 H25D_1 109.5 . . ?
H25C_1 C25'_1 H25D_1 109.5 . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C32_1 C27_1 C28_1 113.2(2) . . ?
C32_1 C27_1 B1_1 120.83(19) . . ?
C28_1 C27_1 B1_1 125.90(19) . . ?
F1_1 C28_1 C27_1 121.4(2) . . ?
F1_1 C28_1 C29_1 114.7(2) . . ?
C27_1 C28_1 C29_1 123.9(2) . . ?
F2_1 C29_1 C30_1 119.7(2) . . ?
F2_1 C29_1 C28_1 120.7(2) . . ?
C30_1 C29_1 C28_1 119.6(2) . . ?
F3_1 C30_1 C29_1 120.2(2) . . ?
F3_1 C30_1 C31_1 120.6(2) . . ?
C29_1 C30_1 C31_1 119.1(2) . . ?
F5_1 C31_1 C30_1 120.1(2) . . ?
F5_1 C31_1 C32_1 120.7(2) . . ?
C30_1 C31_1 C32_1 119.1(2) . . ?
F6_1 C32_1 C31_1 115.8(2) . . ?
F6_1 C32_1 C27_1 119.3(2) . . ?
C31_1 C32_1 C27_1 124.9(2) . . ?
C38_1 C33_1 C34_1 114.1(2) . . ?
C38_1 C33_1 B1_1 128.6(2) . . ?
C34_1 C33_1 B1_1 117.3(2) . . ?
F12_1 C34_1 C35_1 116.5(2) . . ?
F12_1 C34_1 C33_1 119.7(2) . . ?
C35_1 C34_1 C33_1 123.7(2) . . ?
F13_1 C35_1 C36_1 120.2(2) . . ?
F13_1 C35_1 C34_1 120.0(3) . . ?
C36_1 C35_1 C34_1 119.8(3) . . ?
F14_1 C36_1 C35_1 119.9(3) . . ?
F14_1 C36_1 C37_1 120.5(3) . . ?
C35_1 C36_1 C37_1 119.5(2) . . ?
F15_1 C37_1 C36_1 120.6(3) . . ?
F15_1 C37_1 C38_1 120.4(3) . . ?
C36_1 C37_1 C38_1 119.0(3) . . ?
F16_1 C38_1 C33_1 121.2(2) . . ?
F16_1 C38_1 C37_1 114.9(2) . . ?
C33_1 C38_1 C37_1 123.9(3) . . ?
C40_1 C39_1 C44_1 112.3(2) . . ?
C40_1 C39_1 B1_1 121.06(18) . . ?
C44_1 C39_1 B1_1 126.53(19) . . ?
F7_1 C40_1 C41_1 115.31(19) . . ?
F7_1 C40_1 C39_1 119.13(19) . . ?
C41_1 C40_1 C39_1 125.6(2) . . ?
F8_1 C41_1 C42_1 119.9(2) . . ?
F8_1 C41_1 C40_1 120.8(2) . . ?
C42_1 C41_1 C40_1 119.3(2) . . ?
F9_1 C42_1 C41_1 121.2(2) . . ?
F9_1 C42_1 C43_1 120.6(2) . . ?
C41_1 C42_1 C43_1 118.3(2) . . ?
F10_1 C43_1 C44_1 120.6(2) . . ?
F10_1 C43_1 C42_1 119.3(2) . . ?
C44_1 C43_1 C42_1 120.1(2) . . ?
F11_1 C44_1 C43_1 114.98(19) . . ?
F11_1 C44_1 C39_1 120.6(2) . . ?
C43_1 C44_1 C39_1 124.4(2) . . ?
O2_2 Si2_2 C51_2 109.44(14) . . ?
O2_2 Si2_2 Cl2_2 111.51(11) . . ?
C51_2 Si2_2 Cl2_2 106.59(12) . . ?
O2_2 Si2_2 C51'_3 105.9(4) . . ?
Cl2_2 Si2_2 C51'_3 113.5(4) . . ?
O2_2 Si2_2 H2_2 110.6(12) . . ?
C51_2 Si2_2 H2_2 108.7(12) . . ?
Cl2_2 Si2_2 H2_2 109.9(12) . . ?
C51'_3 Si2_2 H2_2 105.2(13) . . ?
B2_2 O2_2 Si2_2 146.2(2) . . ?
O2_2 B2_2 C85'_2 103.5(3) . . ?
O2_2 B2_2 C91_2 110.6(3) . . ?
C85'_2 B2_2 C91_2 113.3(3) . . ?
O2_2 B2_2 C79_2 112.9(3) . . ?
C85'_2 B2_2 C79_2 111.4(3) . . ?
C91_2 B2_2 C79_2 105.4(3) . . ?
C84_2 C79_2 C80_2 110.8(3) . . ?
C84_2 C79_2 B2_2 129.7(3) . . ?
C80_2 C79_2 B2_2 119.2(3) . . ?
F35_2 C80_2 C81_2 114.3(3) . . ?
F35_2 C80_2 C79_2 119.5(3) . . ?
C81_2 C80_2 C79_2 126.2(3) . . ?
F34_2 C81_2 C82_2 118.4(3) . . ?
F34_2 C81_2 C80_2 122.4(3) . . ?
C82_2 C81_2 C80_2 119.3(3) . . ?
F33_2 C82_2 C81_2 121.3(4) . . ?
F33_2 C82_2 C83_2 120.8(4) . . ?
C81_2 C82_2 C83_2 117.9(3) . . ?
F32_2 C83_2 C82_2 120.3(4) . . ?
F32_2 C83_2 C84_2 119.8(4) . . ?
C82_2 C83_2 C84_2 119.8(3) . . ?
F31_2 C84_2 C83_2 114.4(4) . . ?
F31_2 C84_2 C79_2 119.7(4) . . ?
C83_2 C84_2 C79_2 125.9(4) . . ?
C90'_2 C85'_2 C86'_2 113.1(3) . . ?
C90'_2 C85'_2 B2_2 128.9(3) . . ?
C86'_2 C85'_2 B2_2 117.8(3) . . ?
F55_2 C86'_2 C87'_2 115.8(3) . . ?
F55_2 C86'_2 C85'_2 119.6(3) . . ?
C87'_2 C86'_2 C85'_2 124.6(3) . . ?
F54_2 C87'_2 C88'_2 120.7(4) . . ?
F54_2 C87'_2 C86'_2 120.2(4) . . ?
C88'_2 C87'_2 C86'_2 119.1(3) . . ?
F53_2 C88'_2 C89'_2 121.0(4) . . ?
F53_2 C88'_2 C87'_2 119.7(4) . . ?
C89'_2 C88'_2 C87'_2 119.3(3) . . ?
F52_2 C89'_2 C88'_2 120.3(4) . . ?
F52_2 C89'_2 C90'_2 120.2(4) . . ?
C88'_2 C89'_2 C90'_2 119.5(4) . . ?
F51_2 C90'_2 C85'_2 120.7(3) . . ?
F51_2 C90'_2 C89'_2 114.8(3) . . ?
C85'_2 C90'_2 C89'_2 124.5(3) . . ?
C92_2 C91_2 C96_2 113.1(4) . . ?
C92_2 C91_2 B2_2 122.1(4) . . ?
C96_2 C91_2 B2_2 124.8(4) . . ?
F45_2 C92_2 C91_2 118.9(4) . . ?
F45_2 C92_2 C93_2 115.7(4) . . ?
C91_2 C92_2 C93_2 125.4(4) . . ?
F44_2 C93_2 C94_2 121.1(4) . . ?
F44_2 C93_2 C92_2 120.4(5) . . ?
C94_2 C93_2 C92_2 118.5(4) . . ?
F43_2 C94_2 C95_2 120.6(5) . . ?
F43_2 C94_2 C93_2 119.5(5) . . ?
C95_2 C94_2 C93_2 119.9(4) . . ?
F42_2 C95_2 C94_2 120.5(5) . . ?
F42_2 C95_2 C96_2 120.0(5) . . ?
C94_2 C95_2 C96_2 119.4(4) . . ?
F41_2 C96_2 C95_2 114.2(4) . . ?
F41_2 C96_2 C91_2 122.2(4) . . ?
C95_2 C96_2 C91_2 123.6(4) . . ?
C79'_3 B2'_3 C85'_3 119.2(15) . . ?
C79'_3 B2'_3 C91'_3 113.5(15) . . ?
C85'_3 B2'_3 C91'_3 112.6(13) . . ?
C79'_3 B2'_3 Cl3'_3 101.4(13) . . ?
C85'_3 B2'_3 Cl3'_3 100.0(11) . . ?
C91'_3 B2'_3 Cl3'_3 107.9(12) . . ?
C80'_3 C79'_3 C84'_3 120.0 . . ?
C80'_3 C79'_3 B2'_3 125.2(11) . . ?
C84'_3 C79'_3 B2'_3 114.8(11) . . ?
F35'_3 C80'_3 C79'_3 122.9(7) . . ?
F35'_3 C80'_3 C81'_3 117.1(7) . . ?
C79'_3 C80'_3 C81'_3 120.0 . . ?
F34'_3 C81'_3 C82'_3 119.7(7) . . ?
F34'_3 C81'_3 C80'_3 120.3(7) . . ?
C82'_3 C81'_3 C80'_3 120.0 . . ?
F33'_3 C82'_3 C81'_3 119.5(7) . . ?
F33'_3 C82'_3 C83'_3 120.5(7) . . ?
C81'_3 C82'_3 C83'_3 120.0 . . ?
F32'_3 C83'_3 C84'_3 122.9(8) . . ?
F32'_3 C83'_3 C82'_3 117.0(8) . . ?
C84'_3 C83'_3 C82'_3 120.0 . . ?
F31'_3 C84'_3 C83'_3 113.3(7) . . ?
F31'_3 C84'_3 C79'_3 126.0(8) . . ?
C83'_3 C84'_3 C79'_3 120.0 . . ?
C86'_3 C85'_3 C90'_3 120.0 . . ?
C86'_3 C85'_3 B2'_3 117.2(11) . . ?
C90'_3 C85'_3 B2'_3 122.6(11) . . ?
F55'_3 C86'_3 C87'_3 117.2(11) . . ?
F55'_3 C86'_3 C85'_3 122.7(11) . . ?
C87'_3 C86'_3 C85'_3 120.0 . . ?
F54'_3 C87'_3 C86'_3 122.4(13) . . ?
F54'_3 C87'_3 C88'_3 117.5(13) . . ?
C86'_3 C87'_3 C88'_3 120.0 . . ?
F53'_3 C88'_3 C87'_3 118.1(12) . . ?
F53'_3 C88'_3 C89'_3 121.7(12) . . ?
C87'_3 C88'_3 C89'_3 120.0 . . ?
F52'_3 C89'_3 C90'_3 119.8(11) . . ?
F52'_3 C89'_3 C88'_3 120.1(11) . . ?
C90'_3 C89'_3 C88'_3 120.0 . . ?
F51'_3 C90'_3 C89'_3 117.1(11) . . ?
F51'_3 C90'_3 C85'_3 122.9(11) . . ?
C89'_3 C90'_3 C85'_3 120.0 . . ?
C92'_3 C91'_3 C96'_3 120.0 . . ?
C92'_3 C91'_3 B2'_3 111.8(12) . . ?
C96'_3 C91'_3 B2'_3 128.2(12) . . ?
F45'_3 C92'_3 C91'_3 122.5(11) . . ?
F45'_3 C92'_3 C93'_3 117.5(11) . . ?
C91'_3 C92'_3 C93'_3 120.0 . . ?
F44'_3 C93'_3 C94'_3 121.5(11) . . ?
F44'_3 C93'_3 C92'_3 118.5(11) . . ?
C94'_3 C93'_3 C92'_3 120.0 . . ?
F43'_3 C94'_3 C95'_3 120.3(11) . . ?
F43'_3 C94'_3 C93'_3 119.7(11) . . ?
C95'_3 C94'_3 C93'_3 120.0 . . ?
F42'_3 C95'_3 C96'_3 120.7(11) . . ?
F42'_3 C95'_3 C94'_3 119.1(11) . . ?
C96'_3 C95'_3 C94'_3 120.0 . . ?
F41'_3 C96'_3 C95'_3 116.9(12) . . ?
F41'_3 C96'_3 C91'_3 122.6(12) . . ?
C95'_3 C96'_3 C91'_3 120.0 . . ?
C51_2 N3_2 C65_2 110.9(4) . . ?
C51_2 N3_2 C66_2 126.6(4) . . ?
C65_2 N3_2 C66_2 122.4(5) . . ?
C51_2 N4_2 C64_2 109.9(3) . . ?
C51_2 N4_2 C52_2 129.4(3) . . ?
C64_2 N4_2 C52_2 120.7(3) . . ?
N4_2 C51_2 N3_2 104.9(3) . . ?
N4_2 C51_2 Si2_2 134.3(3) . . ?
N3_2 C51_2 Si2_2 120.6(3) . . ?
C65_2 C64_2 N4_2 107.7(3) . . ?
C65_2 C64_2 H64A_2 126.1 . . ?
N4_2 C64_2 H64A_2 126.1 . . ?
C64_2 C65_2 N3_2 106.6(4) . . ?
C64_2 C65_2 H65A_2 126.7 . . ?
N3_2 C65_2 H65A_2 126.7 . . ?
C53_2 C52_2 C60_2 124.6(4) . . ?
C53_2 C52_2 N4_2 118.1(4) . . ?
C60_2 C52_2 N4_2 116.6(4) . . ?
C57_2 C53_2 C52_2 115.7(4) . . ?
C57_2 C53_2 C54_2 121.8(5) . . ?
C52_2 C53_2 C54_2 122.4(5) . . ?
C56_2 C54_2 C53_2 109.4(5) . . ?
C56_2 C54_2 C55_2 104.6(5) . . ?
C53_2 C54_2 C55_2 112.8(5) . . ?
C56_2 C54_2 H54A_2 110.0 . . ?
C53_2 C54_2 H54A_2 110.0 . . ?
C55_2 C54_2 H54A_2 110.0 . . ?
C53_2 C57_2 C58_2 121.2(4) . . ?
C53_2 C57_2 H57A_2 119.4 . . ?
C58_2 C57_2 H57A_2 119.4 . . ?
C59_2 C58_2 C57_2 121.1(4) . . ?
C59_2 C58_2 H58A_2 119.4 . . ?
C57_2 C58_2 H58A_2 119.4 . . ?
C58_2 C59_2 C60_2 121.4(4) . . ?
C58_2 C59_2 H59A_2 119.3 . . ?
C60_2 C59_2 H59A_2 119.3 . . ?
C59_2 C60_2 C52_2 116.0(4) . . ?
C59_2 C60_2 C61_2 120.8(4) . . ?
C52_2 C60_2 C61_2 123.2(4) . . ?
C60_2 C61_2 C63_2 112.5(4) . . ?
C60_2 C61_2 C62_2 111.7(4) . . ?
C63_2 C61_2 C62_2 108.5(4) . . ?
C60_2 C61_2 H61A_2 108.0 . . ?
C63_2 C61_2 H61A_2 108.0 . . ?
C62_2 C61_2 H61A_2 108.0 . . ?
C67_2 C66_2 C74_2 123.4(5) . . ?
C67_2 C66_2 N3_2 119.1(6) . . ?
C74_2 C66_2 N3_2 117.4(5) . . ?
C66_2 C67_2 C68_2 114.8(5) . . ?
C66_2 C67_2 C69_2 121.7(5) . . ?
C68_2 C67_2 C69_2 123.3(5) . . ?
C72_2 C68_2 C67_2 119.6(5) . . ?
C72_2 C68_2 H68A_2 120.2 . . ?
C67_2 C68_2 H68A_2 120.2 . . ?
C67_2 C69_2 C70_2 113.7(6) . . ?
C67_2 C69_2 C71_2 111.5(5) . . ?
C70_2 C69_2 C71_2 110.0(5) . . ?
C67_2 C69_2 H69A_2 107.1 . . ?
C70_2 C69_2 H69A_2 107.1 . . ?
C71_2 C69_2 H69A_2 107.1 . . ?
C67_2 C69_2 H71A_3 128.4 . . ?
C70_2 C69_2 H71A_3 117.8 . . ?
C71_2 C69_2 H71A_3 47.6 . . ?
H69A_2 C69_2 H71A_3 59.8 . . ?
C67_2 C69_2 H71B_3 164.1 . . ?
C70_2 C69_2 H71B_3 50.8 . . ?
C71_2 C69_2 H71B_3 75.1 . . ?
H69A_2 C69_2 H71B_3 83.6 . . ?
H71A_3 C69_2 H71B_3 67.0 . . ?
C67_2 C69_2 H71C_3 104.8 . . ?
C70_2 C69_2 H71C_3 84.7 . . ?
H69A_2 C69_2 H71C_3 137.3 . . ?
H71A_3 C69_2 H71C_3 78.3 . . ?
H71B_3 C69_2 H71C_3 72.4 . . ?
C69_2 C70_2 H71B_3 65.1 . . ?
H70A_2 C70_2 H71B_3 142.4 . . ?
H70B_2 C70_2 H71B_3 107.1 . . ?
H70C_2 C70_2 H71B_3 48.3 . . ?
C69_2 C71_2 H71A_2 109.5 . . ?
C69_2 C71_2 H71B_2 109.4 . . ?
H71A_2 C71_2 H71B_2 109.5 . . ?
C69_2 C71_2 H71C_2 109.5 . . ?
H71A_2 C71_2 H71C_2 109.5 . . ?
H71B_2 C71_2 H71C_2 109.5 . . ?
C69_2 C71_2 H71A_3 57.8 . . ?
H71A_2 C71_2 H71A_3 93.6 . . ?
H71B_2 C71_2 H71A_3 63.3 . . ?
H71C_2 C71_2 H71A_3 156.7 . . ?
C69_2 C71_2 H71C_3 45.8 . . ?
H71A_2 C71_2 H71C_3 128.8 . . ?
H71B_2 C71_2 H71C_3 120.7 . . ?
H71C_2 C71_2 H71C_3 63.9 . . ?
H71A_3 C71_2 H71C_3 99.6 . . ?
C73_2 C72_2 C68_2 124.0(5) . . ?
C73_2 C72_2 H72A_2 118.0 . . ?
C68_2 C72_2 H72A_2 118.0 . . ?
C72_2 C73_2 C74_2 118.5(5) . . ?
C72_2 C73_2 H73A_2 120.8 . . ?
C74_2 C73_2 H73A_2 120.8 . . ?
C73_2 C74_2 C66_2 119.5(5) . . ?
C73_2 C74_2 C75_2 118.0(5) . . ?
C66_2 C74_2 C75_2 122.5(4) . . ?
C74_2 C75_2 C78_2 112.3(6) . . ?
C74_2 C75_2 C76_2 109.4(5) . . ?
C78_2 C75_2 C76_2 111.4(5) . . ?
C74_2 C75_2 H75A_2 107.8 . . ?
C78_2 C75_2 H75A_2 107.8 . . ?
C76_2 C75_2 H75A_2 107.8 . . ?
C75_2 C78_2 H78A_2 109.5 . . ?
C75_2 C78_2 H78B_2 109.5 . . ?
H78A_2 C78_2 H78B_2 109.5 . . ?
C75_2 C78_2 H78C_2 109.5 . . ?
H78A_2 C78_2 H78C_2 109.5 . . ?
H78B_2 C78_2 H78C_2 109.5 . . ?
C65'_3 C64'_3 N4'_3 108.9(15) . . ?
C65'_3 C64'_3 H64B_3 125.6 . . ?
N4'_3 C64'_3 H64B_3 125.6 . . ?
N3'_3 C51'_3 N4'_3 108.5(18) . . ?
N3'_3 C51'_3 Si2_2 110.3(15) . . ?
N4'_3 C51'_3 Si2_2 132.4(13) . . ?
N3'_3 C51'_3 H51'_3 125.7 . . ?
N4'_3 C51'_3 H51'_3 125.7 . . ?
C64'_3 C65'_3 N3'_3 105.7(17) . . ?
C64'_3 C65'_3 H65B_3 127.1 . . ?
N3'_3 C65'_3 H65B_3 127.1 . . ?
C51'_3 N4'_3 C64'_3 107.5(15) . . ?
C51'_3 N4'_3 C52'_3 124.0(16) . . ?
C64'_3 N4'_3 C52'_3 128.3(15) . . ?
C51'_3 N3'_3 C65'_3 109(2) . . ?
C51'_3 N3'_3 C66'_3 123(2) . . ?
C65'_3 N3'_3 C66'_3 127(2) . . ?
C53'_3 C52'_3 C60'_3 129(2) . . ?
C53'_3 C52'_3 N4'_3 114.6(19) . . ?
C60'_3 C52'_3 N4'_3 116.7(17) . . ?
C52'_3 C53'_3 C54'_3 124(2) . . ?
C52'_3 C53'_3 C57'_3 114.8(19) . . ?
C54'_3 C53'_3 C57'_3 121(2) . . ?
C53'_3 C54'_3 C55'_3 122(2) . . ?
C53'_3 C54'_3 C56'_3 117(2) . . ?
C55'_3 C54'_3 C56'_3 120.5(19) . . ?
C54'_3 C55'_3 H55D_3 109.5 . . ?
C54'_3 C55'_3 H55E_3 109.5 . . ?
H55D_3 C55'_3 H55E_3 109.5 . . ?
C54'_3 C55'_3 H55F_3 109.5 . . ?
H55D_3 C55'_3 H55F_3 109.5 . . ?
H55E_3 C55'_3 H55F_3 109.5 . . ?
C54'_3 C56'_3 H56D_3 109.5 . . ?
C54'_3 C56'_3 H56E_3 109.5 . . ?
H56D_3 C56'_3 H56E_3 109.5 . . ?
C54'_3 C56'_3 H56F_3 109.5 . . ?
H56D_3 C56'_3 H56F_3 109.5 . . ?
H56E_3 C56'_3 H56F_3 109.5 . . ?
C58'_3 C57'_3 C53'_3 117(2) . . ?
C58'_3 C57'_3 H57B_3 121.3 . . ?
C53'_3 C57'_3 H57B_3 121.3 . . ?
C59'_3 C58'_3 C57'_3 123(2) . . ?
C59'_3 C58'_3 H58B_3 118.5 . . ?
C57'_3 C58'_3 H58B_3 118.5 . . ?
C58'_3 C59'_3 C60'_3 123.2(19) . . ?
C58'_3 C59'_3 H59B_3 118.4 . . ?
C60'_3 C59'_3 H59B_3 118.4 . . ?
C61'_3 C63'_3 H63A_3 109.5 . . ?
C61'_3 C63'_3 H63B_3 109.5 . . ?
H63A_3 C63'_3 H63B_3 109.5 . . ?
C61'_3 C63'_3 H63C_3 109.5 . . ?
H63A_3 C63'_3 H63C_3 109.5 . . ?
H63B_3 C63'_3 H63C_3 109.5 . . ?
C59'_3 C60'_3 C52'_3 112.8(19) . . ?
C59'_3 C60'_3 C61'_3 121.5(18) . . ?
C52'_3 C60'_3 C61'_3 125.5(18) . . ?
C60'_3 C61'_3 C62'_3 109.3(19) . . ?
C60'_3 C61'_3 C63'_3 117.4(18) . . ?
C62'_3 C61'_3 C63'_3 117.3(18) . . ?
C60'_3 C61'_3 H61'_3 103.6 . . ?
C62'_3 C61'_3 H61'_3 103.6 . . ?
C63'_3 C61'_3 H61'_3 103.6 . . ?
C61'_3 C62'_3 H62A_3 109.5 . . ?
C61'_3 C62'_3 H62B_3 109.5 . . ?
H62A_3 C62'_3 H62B_3 109.5 . . ?
C61'_3 C62'_3 H62C_3 109.5 . . ?
H62A_3 C62'_3 H62C_3 109.5 . . ?
H62B_3 C62'_3 H62C_3 109.5 . . ?
C67'_3 C69'_3 C70'_3 115.3(17) . . ?
C67'_3 C69'_3 C71'_3 116.5(18) . . ?
C70'_3 C69'_3 C71'_3 117.0(19) . . ?
C67'_3 C69'_3 H69B_3 101.3 . . ?
C70'_3 C69'_3 H69B_3 101.3 . . ?
C71'_3 C69'_3 H69B_3 101.3 . . ?
C69'_3 C70'_3 H70A_3 109.5 . . ?
C69'_3 C70'_3 H70B_3 109.5 . . ?
H70A_3 C70'_3 H70B_3 109.5 . . ?
C69'_3 C70'_3 H70C_3 109.5 . . ?
H70A_3 C70'_3 H70C_3 109.5 . . ?
H70B_3 C70'_3 H70C_3 109.5 . . ?
C69'_3 C71'_3 H71B_2 158.3 . . ?
C69'_3 C71'_3 H71A_3 109.0 . . ?
H71B_2 C71'_3 H71A_3 50.1 . . ?
C69'_3 C71'_3 H71B_3 109.7 . . ?
H71B_2 C71'_3 H71B_3 85.6 . . ?
H71A_3 C71'_3 H71B_3 109.5 . . ?
C69'_3 C71'_3 H71C_3 109.7 . . ?
H71B_2 C71'_3 H71C_3 77.6 . . ?
H71A_3 C71'_3 H71C_3 109.5 . . ?
H71B_3 C71'_3 H71C_3 109.5 . . ?
C67'_3 C66'_3 C74'_3 127(3) . . ?
C67'_3 C66'_3 N3'_3 116(2) . . ?
C74'_3 C66'_3 N3'_3 117(2) . . ?
C66'_3 C67'_3 C68'_3 115(2) . . ?
C66'_3 C67'_3 C69'_3 125.2(18) . . ?
C68'_3 C67'_3 C69'_3 119.6(17) . . ?
C72'_3 C68'_3 C67'_3 112.6(19) . . ?
C72'_3 C68'_3 H68B_3 123.7 . . ?
C67'_3 C68'_3 H68B_3 123.7 . . ?
C68'_3 C72'_3 C73'_3 135(2) . . ?
C68'_3 C72'_3 H72B_3 112.6 . . ?
C73'_3 C72'_3 H72B_3 112.6 . . ?
C72'_3 C73'_3 C74'_3 111(2) . . ?
C72'_3 C73'_3 H73B_3 124.4 . . ?
C74'_3 C73'_3 H73B_3 124.4 . . ?
C73'_3 C74'_3 C66'_3 120(2) . . ?
C73'_3 C74'_3 C75'_3 120.6(18) . . ?
C66'_3 C74'_3 C75'_3 119.8(18) . . ?
C78'_3 C75'_3 C76'_3 110.4(18) . . ?
C78'_3 C75'_3 C74'_3 111.4(19) . . ?
C76'_3 C75'_3 C74'_3 110.3(17) . . ?
C78'_3 C75'_3 H75B_3 108.2 . . ?
C76'_3 C75'_3 H75B_3 108.2 . . ?
C74'_3 C75'_3 H75B_3 108.2 . . ?
C75'_3 C78'_3 H78D_3 109.5 . . ?
C75'_3 C78'_3 H78E_3 109.5 . . ?
H78D_3 C78'_3 H78E_3 109.5 . . ?
C75'_3 C78'_3 H78F_3 109.5 . . ?
H78D_3 C78'_3 H78F_3 109.5 . . ?
H78E_3 C78'_3 H78F_3 109.5 . . ?
C75'_3 C76'_3 H76D_3 109.5 . . ?
C75'_3 C76'_3 H76E_3 109.5 . . ?
H76D_3 C76'_3 H76E_3 109.5 . . ?
C75'_3 C76'_3 H76F_3 109.5 . . ?
H76D_3 C76'_3 H76F_3 109.5 . . ?
H76E_3 C76'_3 H76F_3 109.5 . . ?

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
C1_1 Si1_1 O1_1 B1_1 -172.0(2) . . . . ?
Cl1_1 Si1_1 O1_1 B1_1 73.1(3) . . . . ?
Si1_1 O1_1 B1_1 C33_1 -152.3(2) . . . . ?
Si1_1 O1_1 B1_1 C27_1 84.5(3) . . . . ?
Si1_1 O1_1 B1_1 C39_1 -32.9(3) . . . . ?
C14_1 N2_1 C1_1 N1_1 -0.4(2) . . . . ?
C2_1 N2_1 C1_1 N1_1 179.0(2) . . . . ?
C14_1 N2_1 C1_1 Si1_1 -178.66(17) . . . . ?
C2_1 N2_1 C1_1 Si1_1 0.7(3) . . . . ?
C15_1 N1_1 C1_1 N2_1 0.7(2) . . . . ?
C16_1 N1_1 C1_1 N2_1 -176.9(2) . . . . ?
C15_1 N1_1 C1_1 Si1_1 179.16(15) . . . . ?
C16_1 N1_1 C1_1 Si1_1 1.6(3) . . . . ?
O1_1 Si1_1 C1_1 N2_1 -28.7(2) . . . . ?
Cl1_1 Si1_1 C1_1 N2_1 92.1(2) . . . . ?
O1_1 Si1_1 C1_1 N1_1 153.23(16) . . . . ?
Cl1_1 Si1_1 C1_1 N1_1 -85.98(17) . . . . ?
C1_1 N2_1 C2_1 C3_1 90.6(3) . . . . ?
C14_1 N2_1 C2_1 C3_1 -90.1(3) . . . . ?
C1_1 N2_1 C2_1 C10_1 -95.1(3) . . . . ?
C14_1 N2_1 C2_1 C10_1 84.2(3) . . . . ?
C10_1 C2_1 C3_1 C7_1 -2.0(3) . . . . ?
N2_1 C2_1 C3_1 C7_1 171.77(19) . . . . ?
C10_1 C2_1 C3_1 C4_1 -179.6(2) . . . . ?
N2_1 C2_1 C3_1 C4_1 -5.9(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -143.0(2) . . . . ?
C7_1 C3_1 C4_1 C5_1 39.5(3) . . . . ?
C2_1 C3_1 C4_1 C6_1 93.1(3) . . . . ?
C7_1 C3_1 C4_1 C6_1 -84.4(3) . . . . ?
C2_1 C3_1 C7_1 C8_1 -0.1(3) . . . . ?
C4_1 C3_1 C7_1 C8_1 177.5(2) . . . . ?
C3_1 C7_1 C8_1 C9_1 2.0(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 -2.0(4) . . . . ?
C8_1 C9_1 C10_1 C2_1 0.0(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -178.1(2) . . . . ?
C3_1 C2_1 C10_1 C9_1 2.0(3) . . . . ?
N2_1 C2_1 C10_1 C9_1 -171.75(19) . . . . ?
C3_1 C2_1 C10_1 C11_1 -179.8(2) . . . . ?
N2_1 C2_1 C10_1 C11_1 6.4(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 -51.5(3) . . . . ?
C2_1 C10_1 C11_1 C12_1 130.5(2) . . . . ?
C9_1 C10_1 C11_1 C13_1 72.5(3) . . . . ?
C2_1 C10_1 C11_1 C13_1 -105.5(3) . . . . ?
C1_1 N2_1 C14_1 C15_1 -0.1(3) . . . . ?
C2_1 N2_1 C14_1 C15_1 -179.5(2) . . . . ?
N2_1 C14_1 C15_1 N1_1 0.5(3) . . . . ?
C1_1 N1_1 C15_1 C14_1 -0.7(3) . . . . ?
C16_1 N1_1 C15_1 C14_1 177.0(2) . . . . ?
C1_1 N1_1 C16_1 C17_1 97.2(3) . . . . ?
C15_1 N1_1 C16_1 C17_1 -80.1(3) . . . . ?
C1_1 N1_1 C16_1 C24_1 -84.6(3) . . . . ?
C15_1 N1_1 C16_1 C24_1 98.2(3) . . . . ?
C24_1 C16_1 C17_1 C21_1 0.9(4) . . . . ?
N1_1 C16_1 C17_1 C21_1 179.0(3) . . . . ?
C24_1 C16_1 C17_1 C18_1 -176.1(3) . . . . ?
N1_1 C16_1 C17_1 C18_1 2.0(4) . . . . ?
C21_1 C17_1 C18_1 C19_1 45.1(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 -138.0(3) . . . . ?
C21_1 C17_1 C18_1 C20_1 -78.6(4) . . . . ?
C16_1 C17_1 C18_1 C20_1 98.3(3) . . . . ?
C16_1 C17_1 C21_1 C22_1 -0.6(5) . . . . ?
C18_1 C17_1 C21_1 C22_1 176.5(3) . . . . ?
C17_1 C21_1 C22_1 C23_1 0.1(6) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.1(6) . . . . ?
C22_1 C23_1 C24_1 C16_1 0.2(5) . . . . ?
C22_1 C23_1 C24_1 C25_1 -178.9(3) . . . . ?
C17_1 C16_1 C24_1 C23_1 -0.7(4) . . . . ?
N1_1 C16_1 C24_1 C23_1 -178.8(2) . . . . ?
C17_1 C16_1 C24_1 C25_1 178.4(3) . . . . ?
N1_1 C16_1 C24_1 C25_1 0.3(4) . . . . ?
C23_1 C24_1 C25_1 C25'_1 89.7(4) . . . . ?
C16_1 C24_1 C25_1 C25'_1 -89.3(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -34.4(4) . . . . ?
C16_1 C24_1 C25_1 C26_1 146.6(3) . . . . ?
O1_1 B1_1 C27_1 C32_1 -171.2(2) . . . . ?
C33_1 B1_1 C27_1 C32_1 70.5(3) . . . . ?
C39_1 B1_1 C27_1 C32_1 -51.0(3) . . . . ?
O1_1 B1_1 C27_1 C28_1 6.4(3) . . . . ?
C33_1 B1_1 C27_1 C28_1 -112.0(2) . . . . ?
C39_1 B1_1 C27_1 C28_1 126.5(2) . . . . ?
C32_1 C27_1 C28_1 F1_1 -178.1(2) . . . . ?
B1_1 C27_1 C28_1 F1_1 4.2(4) . . . . ?
C32_1 C27_1 C28_1 C29_1 0.9(4) . . . . ?
B1_1 C27_1 C28_1 C29_1 -176.8(2) . . . . ?
F1_1 C28_1 C29_1 F2_1 -0.1(4) . . . . ?
C27_1 C28_1 C29_1 F2_1 -179.2(2) . . . . ?
F1_1 C28_1 C29_1 C30_1 179.6(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 0.5(4) . . . . ?
F2_1 C29_1 C30_1 F3_1 -1.3(4) . . . . ?
C28_1 C29_1 C30_1 F3_1 179.1(2) . . . . ?
F2_1 C29_1 C30_1 C31_1 178.4(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 -1.2(4) . . . . ?
F3_1 C30_1 C31_1 F5_1 1.0(4) . . . . ?
C29_1 C30_1 C31_1 F5_1 -178.7(2) . . . . ?
F3_1 C30_1 C31_1 C32_1 -179.8(2) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.5(4) . . . . ?
F5_1 C31_1 C32_1 F6_1 0.9(3) . . . . ?
C30_1 C31_1 C32_1 F6_1 -178.3(2) . . . . ?
F5_1 C31_1 C32_1 C27_1 -179.7(2) . . . . ?
C30_1 C31_1 C32_1 C27_1 1.1(4) . . . . ?
C28_1 C27_1 C32_1 F6_1 177.6(2) . . . . ?
B1_1 C27_1 C32_1 F6_1 -4.6(3) . . . . ?
C28_1 C27_1 C32_1 C31_1 -1.7(3) . . . . ?
B1_1 C27_1 C32_1 C31_1 176.1(2) . . . . ?
O1_1 B1_1 C33_1 C38_1 -121.7(2) . . . . ?
C27_1 B1_1 C33_1 C38_1 -0.3(3) . . . . ?
C39_1 B1_1 C33_1 C38_1 118.7(2) . . . . ?
O1_1 B1_1 C33_1 C34_1 57.3(2) . . . . ?
C27_1 B1_1 C33_1 C34_1 178.72(19) . . . . ?
C39_1 B1_1 C33_1 C34_1 -62.2(2) . . . . ?
C38_1 C33_1 C34_1 F12_1 -178.4(2) . . . . ?
B1_1 C33_1 C34_1 F12_1 2.5(3) . . . . ?
C38_1 C33_1 C34_1 C35_1 -0.6(3) . . . . ?
B1_1 C33_1 C34_1 C35_1 -179.8(2) . . . . ?
F12_1 C34_1 C35_1 F13_1 -2.2(3) . . . . ?
C33_1 C34_1 C35_1 F13_1 179.9(2) . . . . ?
F12_1 C34_1 C35_1 C36_1 179.3(2) . . . . ?
C33_1 C34_1 C35_1 C36_1 1.5(4) . . . . ?
F13_1 C35_1 C36_1 F14_1 -2.0(4) . . . . ?
C34_1 C35_1 C36_1 F14_1 176.4(2) . . . . ?
F13_1 C35_1 C36_1 C37_1 -179.6(2) . . . . ?
C34_1 C35_1 C36_1 C37_1 -1.1(4) . . . . ?
F14_1 C36_1 C37_1 F15_1 1.4(4) . . . . ?
C35_1 C36_1 C37_1 F15_1 178.9(2) . . . . ?
F14_1 C36_1 C37_1 C38_1 -177.5(2) . . . . ?
C35_1 C36_1 C37_1 C38_1 0.0(4) . . . . ?
C34_1 C33_1 C38_1 F16_1 -180.0(2) . . . . ?
B1_1 C33_1 C38_1 F16_1 -0.9(4) . . . . ?
C34_1 C33_1 C38_1 C37_1 -0.6(3) . . . . ?
B1_1 C33_1 C38_1 C37_1 178.4(2) . . . . ?
F15_1 C37_1 C38_1 F16_1 1.4(3) . . . . ?
C36_1 C37_1 C38_1 F16_1 -179.7(2) . . . . ?
F15_1 C37_1 C38_1 C33_1 -178.0(2) . . . . ?
C36_1 C37_1 C38_1 C33_1 0.9(4) . . . . ?
O1_1 B1_1 C39_1 C40_1 47.5(3) . . . . ?
C33_1 B1_1 C39_1 C40_1 163.76(19) . . . . ?
C27_1 B1_1 C39_1 C40_1 -72.7(2) . . . . ?
O1_1 B1_1 C39_1 C44_1 -135.9(2) . . . . ?
C33_1 B1_1 C39_1 C44_1 -19.7(3) . . . . ?
C27_1 B1_1 C39_1 C44_1 103.8(2) . . . . ?
C44_1 C39_1 C40_1 F7_1 -175.94(18) . . . . ?
B1_1 C39_1 C40_1 F7_1 1.1(3) . . . . ?
C44_1 C39_1 C40_1 C41_1 3.3(3) . . . . ?
B1_1 C39_1 C40_1 C41_1 -179.7(2) . . . . ?
F7_1 C40_1 C41_1 F8_1 -2.7(3) . . . . ?
C39_1 C40_1 C41_1 F8_1 178.03(19) . . . . ?
F7_1 C40_1 C41_1 C42_1 176.28(19) . . . . ?
C39_1 C40_1 C41_1 C42_1 -3.0(3) . . . . ?
F8_1 C41_1 C42_1 F9_1 -0.4(3) . . . . ?
C40_1 C41_1 C42_1 F9_1 -179.4(2) . . . . ?
F8_1 C41_1 C42_1 C43_1 179.2(2) . . . . ?
C40_1 C41_1 C42_1 C43_1 0.2(3) . . . . ?
F9_1 C42_1 C43_1 F10_1 1.4(3) . . . . ?
C41_1 C42_1 C43_1 F10_1 -178.3(2) . . . . ?
F9_1 C42_1 C43_1 C44_1 -178.6(2) . . . . ?
C41_1 C42_1 C43_1 C44_1 1.8(3) . . . . ?
F10_1 C43_1 C44_1 F11_1 -0.1(3) . . . . ?
C42_1 C43_1 C44_1 F11_1 179.8(2) . . . . ?
F10_1 C43_1 C44_1 C39_1 178.7(2) . . . . ?
C42_1 C43_1 C44_1 C39_1 -1.4(4) . . . . ?
C40_1 C39_1 C44_1 F11_1 177.71(19) . . . . ?
B1_1 C39_1 C44_1 F11_1 0.9(3) . . . . ?
C40_1 C39_1 C44_1 C43_1 -1.1(3) . . . . ?
B1_1 C39_1 C44_1 C43_1 -177.9(2) . . . . ?
C51_2 Si2_2 O2_2 B2_2 -174.3(4) . . . . ?
Cl2_2 Si2_2 O2_2 B2_2 68.0(5) . . . . ?
C51'_3 Si2_2 O2_2 B2_2 -168.1(6) . . . . ?
Si2_2 O2_2 B2_2 C85'_2 -147.3(3) . . . . ?
Si2_2 O2_2 B2_2 C91_2 91.1(5) . . . . ?
Si2_2 O2_2 B2_2 C79_2 -26.7(6) . . . . ?
O2_2 B2_2 C79_2 C84_2 -135.6(4) . . . . ?
C85'_2 B2_2 C79_2 C84_2 -19.7(6) . . . . ?
C91_2 B2_2 C79_2 C84_2 103.6(4) . . . . ?
O2_2 B2_2 C79_2 C80_2 52.2(5) . . . . ?
C85'_2 B2_2 C79_2 C80_2 168.1(3) . . . . ?
C91_2 B2_2 C79_2 C80_2 -68.6(4) . . . . ?
C84_2 C79_2 C80_2 F35_2 -175.8(4) . . . . ?
B2_2 C79_2 C80_2 F35_2 -2.3(5) . . . . ?
C84_2 C79_2 C80_2 C81_2 3.5(5) . . . . ?
B2_2 C79_2 C80_2 C81_2 177.0(4) . . . . ?
F35_2 C80_2 C81_2 F34_2 -3.8(5) . . . . ?
C79_2 C80_2 C81_2 F34_2 176.8(4) . . . . ?
F35_2 C80_2 C81_2 C82_2 175.6(4) . . . . ?
C79_2 C80_2 C81_2 C82_2 -3.8(5) . . . . ?
F34_2 C81_2 C82_2 F33_2 1.5(5) . . . . ?
C80_2 C81_2 C82_2 F33_2 -177.9(4) . . . . ?
F34_2 C81_2 C82_2 C83_2 179.9(4) . . . . ?
C80_2 C81_2 C82_2 C83_2 0.5(5) . . . . ?
F33_2 C82_2 C83_2 F32_2 2.4(6) . . . . ?
C81_2 C82_2 C83_2 F32_2 -176.0(4) . . . . ?
F33_2 C82_2 C83_2 C84_2 -179.2(4) . . . . ?
C81_2 C82_2 C83_2 C84_2 2.4(5) . . . . ?
F32_2 C83_2 C84_2 F31_2 -4.4(6) . . . . ?
C82_2 C83_2 C84_2 F31_2 177.2(5) . . . . ?
F32_2 C83_2 C84_2 C79_2 175.8(5) . . . . ?
C82_2 C83_2 C84_2 C79_2 -2.6(6) . . . . ?
C80_2 C79_2 C84_2 F31_2 179.9(5) . . . . ?
B2_2 C79_2 C84_2 F31_2 7.3(7) . . . . ?
C80_2 C79_2 C84_2 C83_2 -0.2(5) . . . . ?
B2_2 C79_2 C84_2 C83_2 -172.9(5) . . . . ?
O2_2 B2_2 C85'_2 C90'_2 -113.0(5) . . . . ?
C91_2 B2_2 C85'_2 C90'_2 6.8(6) . . . . ?
C79_2 B2_2 C85'_2 C90'_2 125.4(5) . . . . ?
O2_2 B2_2 C85'_2 C86'_2 60.7(4) . . . . ?
C91_2 B2_2 C85'_2 C86'_2 -179.5(4) . . . . ?
C79_2 B2_2 C85'_2 C86'_2 -60.9(5) . . . . ?
C90'_2 C85'_2 C86'_2 F55_2 -179.5(4) . . . . ?
B2_2 C85'_2 C86'_2 F55_2 5.8(5) . . . . ?
C90'_2 C85'_2 C86'_2 C87'_2 0.4(6) . . . . ?
B2_2 C85'_2 C86'_2 C87'_2 -174.3(4) . . . . ?
F55_2 C86'_2 C87'_2 F54_2 -1.7(6) . . . . ?
C85'_2 C86'_2 C87'_2 F54_2 178.5(4) . . . . ?
F55_2 C86'_2 C87'_2 C88'_2 -179.9(4) . . . . ?
C85'_2 C86'_2 C87'_2 C88'_2 0.3(6) . . . . ?
F54_2 C87'_2 C88'_2 F53_2 -0.7(7) . . . . ?
C86'_2 C87'_2 C88'_2 F53_2 177.5(4) . . . . ?
F54_2 C87'_2 C88'_2 C89'_2 -178.9(4) . . . . ?
C86'_2 C87'_2 C88'_2 C89'_2 -0.7(6) . . . . ?
F53_2 C88'_2 C89'_2 F52_2 -0.1(7) . . . . ?
C87'_2 C88'_2 C89'_2 F52_2 178.1(4) . . . . ?
F53_2 C88'_2 C89'_2 C90'_2 -177.8(4) . . . . ?
C87'_2 C88'_2 C89'_2 C90'_2 0.4(6) . . . . ?
C86'_2 C85'_2 C90'_2 F51_2 -178.7(4) . . . . ?
B2_2 C85'_2 C90'_2 F51_2 -4.7(7) . . . . ?
C86'_2 C85'_2 C90'_2 C89'_2 -0.7(6) . . . . ?
B2_2 C85'_2 C90'_2 C89'_2 173.3(4) . . . . ?
F52_2 C89'_2 C90'_2 F51_2 0.7(6) . . . . ?
C88'_2 C89'_2 C90'_2 F51_2 178.5(4) . . . . ?
F52_2 C89'_2 C90'_2 C85'_2 -177.4(4) . . . . ?
C88'_2 C89'_2 C90'_2 C85'_2 0.3(7) . . . . ?
O2_2 B2_2 C91_2 C92_2 -174.0(3) . . . . ?
C85'_2 B2_2 C91_2 C92_2 70.4(5) . . . . ?
C79_2 B2_2 C91_2 C92_2 -51.6(5) . . . . ?
O2_2 B2_2 C91_2 C96_2 5.7(5) . . . . ?
C85'_2 B2_2 C91_2 C96_2 -109.9(4) . . . . ?
C79_2 B2_2 C91_2 C96_2 128.1(4) . . . . ?
C96_2 C91_2 C92_2 F45_2 179.1(4) . . . . ?
B2_2 C91_2 C92_2 F45_2 -1.2(6) . . . . ?
C96_2 C91_2 C92_2 C93_2 -0.4(6) . . . . ?
B2_2 C91_2 C92_2 C93_2 179.4(4) . . . . ?
F45_2 C92_2 C93_2 F44_2 0.1(6) . . . . ?
C91_2 C92_2 C93_2 F44_2 179.6(4) . . . . ?
F45_2 C92_2 C93_2 C94_2 -177.9(4) . . . . ?
C91_2 C92_2 C93_2 C94_2 1.5(7) . . . . ?
F44_2 C93_2 C94_2 F43_2 1.2(7) . . . . ?
C92_2 C93_2 C94_2 F43_2 179.3(5) . . . . ?
F44_2 C93_2 C94_2 C95_2 -178.8(5) . . . . ?
C92_2 C93_2 C94_2 C95_2 -0.8(7) . . . . ?
F43_2 C94_2 C95_2 F42_2 0.9(7) . . . . ?
C93_2 C94_2 C95_2 F42_2 -179.1(4) . . . . ?
F43_2 C94_2 C95_2 C96_2 179.0(5) . . . . ?
C93_2 C94_2 C95_2 C96_2 -1.0(7) . . . . ?
F42_2 C95_2 C96_2 F41_2 0.3(6) . . . . ?
C94_2 C95_2 C96_2 F41_2 -177.8(4) . . . . ?
F42_2 C95_2 C96_2 C91_2 -179.6(4) . . . . ?
C94_2 C95_2 C96_2 C91_2 2.3(6) . . . . ?
C92_2 C91_2 C96_2 F41_2 178.6(4) . . . . ?
B2_2 C91_2 C96_2 F41_2 -1.1(6) . . . . ?
C92_2 C91_2 C96_2 C95_2 -1.6(5) . . . . ?
B2_2 C91_2 C96_2 C95_2 178.7(4) . . . . ?
C85'_3 B2'_3 C79'_3 C80'_3 159.7(13) . . . . ?
C91'_3 B2'_3 C79'_3 C80'_3 -64.0(19) . . . . ?
Cl3'_3 B2'_3 C79'_3 C80'_3 51.4(16) . . . . ?
C85'_3 B2'_3 C79'_3 C84'_3 -18.0(19) . . . . ?
C91'_3 B2'_3 C79'_3 C84'_3 118.3(14) . . . . ?
Cl3'_3 B2'_3 C79'_3 C84'_3 -126.3(10) . . . . ?
C84'_3 C79'_3 C80'_3 F35'_3 178.0(17) . . . . ?
B2'_3 C79'_3 C80'_3 F35'_3 0.4(19) . . . . ?
C84'_3 C79'_3 C80'_3 C81'_3 0.0 . . . . ?
B2'_3 C79'_3 C80'_3 C81'_3 -177.6(17) . . . . ?
F35'_3 C80'_3 C81'_3 F34'_3 3.8(17) . . . . ?
C79'_3 C80'_3 C81'_3 F34'_3 -178.0(15) . . . . ?
F35'_3 C80'_3 C81'_3 C82'_3 -178.1(16) . . . . ?
C79'_3 C80'_3 C81'_3 C82'_3 0.0 . . . . ?
F34'_3 C81'_3 C82'_3 F33'_3 -1.4(17) . . . . ?
C80'_3 C81'_3 C82'_3 F33'_3 -179.4(16) . . . . ?
F34'_3 C81'_3 C82'_3 C83'_3 178.0(15) . . . . ?
C80'_3 C81'_3 C82'_3 C83'_3 0.0 . . . . ?
F33'_3 C82'_3 C83'_3 F32'_3 -4.8(17) . . . . ?
C81'_3 C82'_3 C83'_3 F32'_3 175.8(16) . . . . ?
F33'_3 C82'_3 C83'_3 C84'_3 179.4(16) . . . . ?
C81'_3 C82'_3 C83'_3 C84'_3 0.0 . . . . ?
F32'_3 C83'_3 C84'_3 F31'_3 13.3(18) . . . . ?
C82'_3 C83'_3 C84'_3 F31'_3 -171.2(17) . . . . ?
F32'_3 C83'_3 C84'_3 C79'_3 -175.5(17) . . . . ?
C82'_3 C83'_3 C84'_3 C79'_3 0.0 . . . . ?
C80'_3 C79'_3 C84'_3 F31'_3 170.0(19) . . . . ?
B2'_3 C79'_3 C84'_3 F31'_3 -12.2(19) . . . . ?
C80'_3 C79'_3 C84'_3 C83'_3 0.0 . . . . ?
B2'_3 C79'_3 C84'_3 C83'_3 177.9(16) . . . . ?
C79'_3 B2'_3 C85'_3 C86'_3 -47.8(19) . . . . ?
C91'_3 B2'_3 C85'_3 C86'_3 175.6(11) . . . . ?
Cl3'_3 B2'_3 C85'_3 C86'_3 61.3(12) . . . . ?
C79'_3 B2'_3 C85'_3 C90'_3 136.4(14) . . . . ?
C91'_3 B2'_3 C85'_3 C90'_3 -0.2(18) . . . . ?
Cl3'_3 B2'_3 C85'_3 C90'_3 -114.5(10) . . . . ?
C90'_3 C85'_3 C86'_3 F55'_3 -177.1(14) . . . . ?
B2'_3 C85'_3 C86'_3 F55'_3 6.9(15) . . . . ?
C90'_3 C85'_3 C86'_3 C87'_3 0.0 . . . . ?
B2'_3 C85'_3 C86'_3 C87'_3 -176.0(12) . . . . ?
F55'_3 C86'_3 C87'_3 F54'_3 -0.5(15) . . . . ?
C85'_3 C86'_3 C87'_3 F54'_3 -177.8(15) . . . . ?
F55'_3 C86'_3 C87'_3 C88'_3 177.3(13) . . . . ?
C85'_3 C86'_3 C87'_3 C88'_3 0.0 . . . . ?
F54'_3 C87'_3 C88'_3 F53'_3 -7.4(14) . . . . ?
C86'_3 C87'_3 C88'_3 F53'_3 174.7(13) . . . . ?
F54'_3 C87'_3 C88'_3 C89'_3 177.9(14) . . . . ?
C86'_3 C87'_3 C88'_3 C89'_3 0.0 . . . . ?
F53'_3 C88'_3 C89'_3 F52'_3 9.1(14) . . . . ?
C87'_3 C88'_3 C89'_3 F52'_3 -176.4(12) . . . . ?
F53'_3 C88'_3 C89'_3 C90'_3 -174.5(14) . . . . ?
C87'_3 C88'_3 C89'_3 C90'_3 0.0 . . . . ?
F52'_3 C89'_3 C90'_3 F51'_3 -3.0(13) . . . . ?
C88'_3 C89'_3 C90'_3 F51'_3 -179.4(12) . . . . ?
F52'_3 C89'_3 C90'_3 C85'_3 176.4(12) . . . . ?
C88'_3 C89'_3 C90'_3 C85'_3 0.0 . . . . ?
C86'_3 C85'_3 C90'_3 F51'_3 179.4(12) . . . . ?
B2'_3 C85'_3 C90'_3 F51'_3 -4.9(14) . . . . ?
C86'_3 C85'_3 C90'_3 C89'_3 0.0 . . . . ?
B2'_3 C85'_3 C90'_3 C89'_3 175.7(13) . . . . ?
C79'_3 B2'_3 C91'_3 C92'_3 -47.5(16) . . . . ?
C85'_3 B2'_3 C91'_3 C92'_3 91.7(13) . . . . ?
Cl3'_3 B2'_3 C91'_3 C92'_3 -158.9(8) . . . . ?
C79'_3 B2'_3 C91'_3 C96'_3 134.1(13) . . . . ?
C85'_3 B2'_3 C91'_3 C96'_3 -86.7(15) . . . . ?
Cl3'_3 B2'_3 C91'_3 C96'_3 22.7(16) . . . . ?
C96'_3 C91'_3 C92'_3 F45'_3 179.2(13) . . . . ?
B2'_3 C91'_3 C92'_3 F45'_3 0.6(13) . . . . ?
C96'_3 C91'_3 C92'_3 C93'_3 0.0 . . . . ?
B2'_3 C91'_3 C92'_3 C93'_3 -178.6(11) . . . . ?
F45'_3 C92'_3 C93'_3 F44'_3 2.1(13) . . . . ?
C91'_3 C92'_3 C93'_3 F44'_3 -178.7(13) . . . . ?
F45'_3 C92'_3 C93'_3 C94'_3 -179.2(12) . . . . ?
C91'_3 C92'_3 C93'_3 C94'_3 0.0 . . . . ?
F44'_3 C93'_3 C94'_3 F43'_3 -0.5(14) . . . . ?
C92'_3 C93'_3 C94'_3 F43'_3 -179.1(12) . . . . ?
F44'_3 C93'_3 C94'_3 C95'_3 178.6(13) . . . . ?
C92'_3 C93'_3 C94'_3 C95'_3 0.0 . . . . ?
F43'_3 C94'_3 C95'_3 F42'_3 -5.6(14) . . . . ?
C93'_3 C94'_3 C95'_3 F42'_3 175.3(12) . . . . ?
F43'_3 C94'_3 C95'_3 C96'_3 179.1(13) . . . . ?
C93'_3 C94'_3 C95'_3 C96'_3 0.0 . . . . ?
F42'_3 C95'_3 C96'_3 F41'_3 -3.0(15) . . . . ?
C94'_3 C95'_3 C96'_3 F41'_3 172.2(14) . . . . ?
F42'_3 C95'_3 C96'_3 C91'_3 -175.2(13) . . . . ?
C94'_3 C95'_3 C96'_3 C91'_3 0.0 . . . . ?
C92'_3 C91'_3 C96'_3 F41'_3 -171.7(15) . . . . ?
B2'_3 C91'_3 C96'_3 F41'_3 6.6(16) . . . . ?
C92'_3 C91'_3 C96'_3 C95'_3 0.0 . . . . ?
B2'_3 C91'_3 C96'_3 C95'_3 178.3(13) . . . . ?
C64_2 N4_2 C51_2 N3_2 -1.4(5) . . . . ?
C52_2 N4_2 C51_2 N3_2 176.3(5) . . . . ?
C64_2 N4_2 C51_2 Si2_2 173.4(3) . . . . ?
C52_2 N4_2 C51_2 Si2_2 -8.9(7) . . . . ?
C65_2 N3_2 C51_2 N4_2 1.4(6) . . . . ?
C66_2 N3_2 C51_2 N4_2 179.7(6) . . . . ?
C65_2 N3_2 C51_2 Si2_2 -174.3(4) . . . . ?
C66_2 N3_2 C51_2 Si2_2 4.0(8) . . . . ?
O2_2 Si2_2 C51_2 N4_2 -22.1(4) . . . . ?
Cl2_2 Si2_2 C51_2 N4_2 98.6(4) . . . . ?
C51'_3 Si2_2 C51_2 N4_2 -82(4) . . . . ?
O2_2 Si2_2 C51_2 N3_2 152.1(4) . . . . ?
Cl2_2 Si2_2 C51_2 N3_2 -87.2(4) . . . . ?
C51'_3 Si2_2 C51_2 N3_2 92(4) . . . . ?
C51_2 N4_2 C64_2 C65_2 0.9(5) . . . . ?
C52_2 N4_2 C64_2 C65_2 -177.0(4) . . . . ?
N4_2 C64_2 C65_2 N3_2 0.0(6) . . . . ?
C51_2 N3_2 C65_2 C64_2 -0.9(6) . . . . ?
C66_2 N3_2 C65_2 C64_2 -179.3(5) . . . . ?
C51_2 N4_2 C52_2 C53_2 -86.8(5) . . . . ?
C64_2 N4_2 C52_2 C53_2 90.6(5) . . . . ?
C51_2 N4_2 C52_2 C60_2 102.2(5) . . . . ?
C64_2 N4_2 C52_2 C60_2 -80.4(5) . . . . ?
C60_2 C52_2 C53_2 C57_2 -0.4(7) . . . . ?
N4_2 C52_2 C53_2 C57_2 -170.6(4) . . . . ?
C60_2 C52_2 C53_2 C54_2 176.4(5) . . . . ?
N4_2 C52_2 C53_2 C54_2 6.2(7) . . . . ?
C57_2 C53_2 C54_2 C56_2 74.7(7) . . . . ?
C52_2 C53_2 C54_2 C56_2 -101.9(7) . . . . ?
C57_2 C53_2 C54_2 C55_2 -41.2(7) . . . . ?
C52_2 C53_2 C54_2 C55_2 142.1(5) . . . . ?
C52_2 C53_2 C57_2 C58_2 1.1(7) . . . . ?
C54_2 C53_2 C57_2 C58_2 -175.8(5) . . . . ?
C53_2 C57_2 C58_2 C59_2 -1.5(8) . . . . ?
C57_2 C58_2 C59_2 C60_2 1.2(8) . . . . ?
C58_2 C59_2 C60_2 C52_2 -0.5(7) . . . . ?
C58_2 C59_2 C60_2 C61_2 178.3(5) . . . . ?
C53_2 C52_2 C60_2 C59_2 0.1(6) . . . . ?
N4_2 C52_2 C60_2 C59_2 170.5(4) . . . . ?
C53_2 C52_2 C60_2 C61_2 -178.7(4) . . . . ?
N4_2 C52_2 C60_2 C61_2 -8.4(6) . . . . ?
C59_2 C60_2 C61_2 C63_2 51.6(6) . . . . ?
C52_2 C60_2 C61_2 C63_2 -129.6(5) . . . . ?
C59_2 C60_2 C61_2 C62_2 -70.7(6) . . . . ?
C52_2 C60_2 C61_2 C62_2 108.1(5) . . . . ?
C51_2 N3_2 C66_2 C67_2 82.2(9) . . . . ?
C65_2 N3_2 C66_2 C67_2 -99.6(7) . . . . ?
C51_2 N3_2 C66_2 C74_2 -96.6(7) . . . . ?
C65_2 N3_2 C66_2 C74_2 81.5(8) . . . . ?
C74_2 C66_2 C67_2 C68_2 0.2(9) . . . . ?
N3_2 C66_2 C67_2 C68_2 -178.5(5) . . . . ?
C74_2 C66_2 C67_2 C69_2 -175.1(5) . . . . ?
N3_2 C66_2 C67_2 C69_2 6.1(9) . . . . ?
C66_2 C67_2 C68_2 C72_2 0.1(8) . . . . ?
C69_2 C67_2 C68_2 C72_2 175.4(5) . . . . ?
C66_2 C67_2 C69_2 C70_2 -153.1(6) . . . . ?
C68_2 C67_2 C69_2 C70_2 31.9(8) . . . . ?
C66_2 C67_2 C69_2 C71_2 81.8(7) . . . . ?
C68_2 C67_2 C69_2 C71_2 -93.2(6) . . . . ?
C67_2 C68_2 C72_2 C73_2 -2.3(10) . . . . ?
C68_2 C72_2 C73_2 C74_2 4.0(10) . . . . ?
C72_2 C73_2 C74_2 C66_2 -3.5(9) . . . . ?
C72_2 C73_2 C74_2 C75_2 178.9(6) . . . . ?
C67_2 C66_2 C74_2 C73_2 1.5(9) . . . . ?
N3_2 C66_2 C74_2 C73_2 -179.7(5) . . . . ?
C67_2 C66_2 C74_2 C75_2 179.0(6) . . . . ?
N3_2 C66_2 C74_2 C75_2 -2.2(8) . . . . ?
C73_2 C74_2 C75_2 C78_2 -50.0(7) . . . . ?
C66_2 C74_2 C75_2 C78_2 132.5(6) . . . . ?
C73_2 C74_2 C75_2 C76_2 74.2(7) . . . . ?
C66_2 C74_2 C75_2 C76_2 -103.3(6) . . . . ?
O2_2 Si2_2 C51'_3 N3'_3 167.2(17) . . . . ?
C51_2 Si2_2 C51'_3 N3'_3 -71(4) . . . . ?
Cl2_2 Si2_2 C51'_3 N3'_3 -70.2(17) . . . . ?
O2_2 Si2_2 C51'_3 N4'_3 -50.0(17) . . . . ?
C51_2 Si2_2 C51'_3 N4'_3 72(4) . . . . ?
Cl2_2 Si2_2 C51'_3 N4'_3 72.6(17) . . . . ?
N4'_3 C64'_3 C65'_3 N3'_3 1(2) . . . . ?
N3'_3 C51'_3 N4'_3 C64'_3 4(2) . . . . ?
Si2_2 C51'_3 N4'_3 C64'_3 -139.0(14) . . . . ?
N3'_3 C51'_3 N4'_3 C52'_3 179(2) . . . . ?
Si2_2 C51'_3 N4'_3 C52'_3 36(3) . . . . ?
C65'_3 C64'_3 N4'_3 C51'_3 -3(2) . . . . ?
C65'_3 C64'_3 N4'_3 C52'_3 -178.2(17) . . . . ?
N4'_3 C51'_3 N3'_3 C65'_3 -4(3) . . . . ?
Si2_2 C51'_3 N3'_3 C65'_3 148.4(17) . . . . ?
N4'_3 C51'_3 N3'_3 C66'_3 179(2) . . . . ?
Si2_2 C51'_3 N3'_3 C66'_3 -29(3) . . . . ?
C64'_3 C65'_3 N3'_3 C51'_3 1(3) . . . . ?
C64'_3 C65'_3 N3'_3 C66'_3 179(3) . . . . ?
C51'_3 N4'_3 C52'_3 C53'_3 -105(2) . . . . ?
C64'_3 N4'_3 C52'_3 C53'_3 69(3) . . . . ?
C51'_3 N4'_3 C52'_3 C60'_3 79(2) . . . . ?
C64'_3 N4'_3 C52'_3 C60'_3 -107(2) . . . . ?
C60'_3 C52'_3 C53'_3 C54'_3 -175(2) . . . . ?
N4'_3 C52'_3 C53'_3 C54'_3 9(3) . . . . ?
C60'_3 C52'_3 C53'_3 C57'_3 4(4) . . . . ?
N4'_3 C52'_3 C53'_3 C57'_3 -171.9(18) . . . . ?
C52'_3 C53'_3 C54'_3 C55'_3 113(3) . . . . ?
C57'_3 C53'_3 C54'_3 C55'_3 -66(4) . . . . ?
C52'_3 C53'_3 C54'_3 C56'_3 -71(3) . . . . ?
C57'_3 C53'_3 C54'_3 C56'_3 110(3) . . . . ?
C52'_3 C53'_3 C57'_3 C58'_3 0(3) . . . . ?
C54'_3 C53'_3 C57'_3 C58'_3 179(2) . . . . ?
C53'_3 C57'_3 C58'_3 C59'_3 -4(3) . . . . ?
C57'_3 C58'_3 C59'_3 C60'_3 5(4) . . . . ?
C58'_3 C59'_3 C60'_3 C52'_3 -1(3) . . . . ?
C58'_3 C59'_3 C60'_3 C61'_3 -177(2) . . . . ?
C53'_3 C52'_3 C60'_3 C59'_3 -3(3) . . . . ?
N4'_3 C52'_3 C60'_3 C59'_3 172.4(17) . . . . ?
C53'_3 C52'_3 C60'_3 C61'_3 172(2) . . . . ?
N4'_3 C52'_3 C60'_3 C61'_3 -12(3) . . . . ?
C59'_3 C60'_3 C61'_3 C62'_3 -91(2) . . . . ?
C52'_3 C60'_3 C61'_3 C62'_3 94(3) . . . . ?
C59'_3 C60'_3 C61'_3 C63'_3 46(3) . . . . ?
C52'_3 C60'_3 C61'_3 C63'_3 -129(2) . . . . ?
C51'_3 N3'_3 C66'_3 C67'_3 84(3) . . . . ?
C65'_3 N3'_3 C66'_3 C67'_3 -93(3) . . . . ?
C51'_3 N3'_3 C66'_3 C74'_3 -97(3) . . . . ?
C65'_3 N3'_3 C66'_3 C74'_3 86(4) . . . . ?
C74'_3 C66'_3 C67'_3 C68'_3 -2(2) . . . . ?
N3'_3 C66'_3 C67'_3 C68'_3 178(2) . . . . ?
C74'_3 C66'_3 C67'_3 C69'_3 -176(2) . . . . ?
N3'_3 C66'_3 C67'_3 C69'_3 3(3) . . . . ?
C70'_3 C69'_3 C67'_3 C66'_3 -146.2(18) . . . . ?
C71'_3 C69'_3 C67'_3 C66'_3 71(2) . . . . ?
C70'_3 C69'_3 C67'_3 C68'_3 39(3) . . . . ?
C71'_3 C69'_3 C67'_3 C68'_3 -103(2) . . . . ?
C66'_3 C67'_3 C68'_3 C72'_3 1.2(16) . . . . ?
C69'_3 C67'_3 C68'_3 C72'_3 176(2) . . . . ?
C67'_3 C68'_3 C72'_3 C73'_3 -3(4) . . . . ?
C68'_3 C72'_3 C73'_3 C74'_3 4(4) . . . . ?
C72'_3 C73'_3 C74'_3 C66'_3 -3(3) . . . . ?
C72'_3 C73'_3 C74'_3 C75'_3 179(2) . . . . ?
C67'_3 C66'_3 C74'_3 C73'_3 3(3) . . . . ?
N3'_3 C66'_3 C74'_3 C73'_3 -177(2) . . . . ?
C67'_3 C66'_3 C74'_3 C75'_3 -179(2) . . . . ?
N3'_3 C66'_3 C74'_3 C75'_3 1(3) . . . . ?
C73'_3 C74'_3 C75'_3 C78'_3 -87(2) . . . . ?
C66'_3 C74'_3 C75'_3 C78'_3 95(2) . . . . ?
C73'_3 C74'_3 C75'_3 C76'_3 36(3) . . . . ?
C66'_3 C74'_3 C75'_3 C76'_3 -142(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        72.40
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.056

# start Validation Reply Form
_vrf_PLAT395_raj3                
;
PROBLEM: Deviating X-O-Y Angle from 120 Deg for O1 163.0 Deg
RESPONSE: Compound geometry forces the X-O-Y angle in the structure to
the current vaules
;
_vrf_PLAT230_raj3                
;
PROBLEM: Hirshfeld Test Diff for ...
RESPONSE: Compound contains large disordered region which is modeled
;
_vrf_PLAT220_raj3                
;
PROBLEM: Large Non-Solvent
RESPONSE: Compound contains large disordered region which is modeled
;
_vrf_PLAT222_raj3                
;
PROBLEM: Large Non-Solvent
RESPONSE: Compound contains large disordered region which is modeled
;