#------------------------------------------------------------------------------
#$Date: 2021-12-11 01:56:05 +0200 (Sat, 11 Dec 2021) $
#$Revision: 271336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709065
loop_
_publ_author_name
'Bouammali, Amal'
'Coffinet, Anaïs'
'Vendier, Laure'
'Simonneau, Antoine'
_publ_section_title
;
 Dinitrogen-derived (diarylboryl)diazenido Complexes with Differing
 Coordination to the Thallium Cation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03905A
_journal_year                    2022
_chemical_formula_moiety         'C32 H12 B F24, C38 H70 B Cl N2 P4 Tl W'
_chemical_formula_sum            'C70 H82 B2 Cl F24 N2 P4 Tl W'
_chemical_formula_weight         1976.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2021-10-07 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.853(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.49380(4)
_cell_length_b                   20.55530(5)
_cell_length_c                   19.92960(4)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.18
_cell_volume                     7642.83(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_av_unetI/netI     0.121
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            214287
_diffrn_reflns_theta_full        30.570
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         1.456
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         6.89
_refine_diff_density_min         -6.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         14999
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0015236
_refine_ls_shift/su_mean         0.0000320
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1173
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                12474
_reflns_number_total             23419
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.74
_oxford_diffrn_Wilson_scale      413.27
_oxford_refine_ls_scale          0.038107(3)
_cod_data_source_file            d1dt03905a2.cif
_cod_data_source_block           Amal111220
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7642.85(14)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C70 H82 B2 Cl1 F24 N2 P4 Tl1 W1'
_cod_database_code               7709065
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0611
_reflns_number_all               15010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.237343(13) 0.734597(12) -0.052323(13) 0.0196 1.0000 Uani . . . . . .
Tl1 Tl 0.156838(18) 0.693494(16) 0.166359(15) 0.0419 1.0000 Uani . . . . . .
B1 B 0.2510(4) 0.5981(3) 0.1073(4) 0.0183 1.0000 Uani . . . . . .
B2 B 0.7461(3) 0.7241(3) 0.4729(3) 0.0152 1.0000 Uani . . . . . .
P1 P 0.20491(11) 0.63655(10) -0.12631(10) 0.0380 1.0000 Uani D . . . . .
P2 P 0.10532(10) 0.74432(12) -0.08677(10) 0.0372 1.0000 Uani D . . . . .
P3 P 0.36886(9) 0.74653(9) -0.04356(9) 0.0264 1.0000 Uani . . . . . .
P4 P 0.26464(11) 0.84115(9) 0.00791(10) 0.0320 1.0000 Uani . . . . . .
C1 C 0.2064(3) 0.5675(3) 0.1558(3) 0.0188 1.0000 Uani . . . . . .
C2 C 0.1334(3) 0.5501(3) 0.1287(4) 0.0237 1.0000 Uani . . . . . .
C3 C 0.0953(4) 0.5273(3) 0.1735(4) 0.0301 1.0000 Uani . . . . . .
C4 C 0.1269(4) 0.5191(3) 0.2445(4) 0.0306 1.0000 Uani . . . . . .
C5 C 0.1987(4) 0.5341(3) 0.2709(4) 0.0260 1.0000 Uani . . . . . .
C6 C 0.2389(3) 0.5573(3) 0.2285(3) 0.0224 1.0000 Uani . . . . . .
C7 C 0.0938(4) 0.5538(4) 0.0517(4) 0.0322 1.0000 Uani . . . . . .
C8 C 0.0845(4) 0.4948(4) 0.2916(5) 0.0446 1.0000 Uani . . . . . .
C9 C 0.3170(3) 0.5720(3) 0.2622(3) 0.0264 1.0000 Uani . . . . . .
C10 C 0.3225(3) 0.5644(3) 0.1032(3) 0.0189 1.0000 Uani . . . . . .
C11 C 0.3240(3) 0.4977(3) 0.0877(4) 0.0249 1.0000 Uani . . . . . .
C12 C 0.3882(4) 0.4686(3) 0.0873(4) 0.0330 1.0000 Uani . . . . . .
C13 C 0.4522(4) 0.5028(4) 0.1041(4) 0.0331 1.0000 Uani . . . . . .
C14 C 0.4514(3) 0.5675(3) 0.1218(3) 0.0260 1.0000 Uani . . . . . .
C15 C 0.3881(3) 0.5989(3) 0.1213(3) 0.0194 1.0000 Uani . . . . . .
C16 C 0.2578(4) 0.4557(3) 0.0712(4) 0.0314 1.0000 Uani . . . . . .
C17 C 0.5219(4) 0.4708(4) 0.1042(5) 0.0490 1.0000 Uani . . . . . .
C18 C 0.3919(3) 0.6695(3) 0.1430(3) 0.0235 1.0000 Uani . . . . . .
C23 C 0.2304(4) 0.5563(4) -0.0872(4) 0.0347 1.0000 Uani . . . . . .
C24 C 0.3066(5) 0.5374(5) -0.0792(5) 0.0496 1.0000 Uani . . . . . .
C25 C 0.0615(5) 0.8239(6) -0.1268(6) 0.0679 1.0000 Uani . . . . . .
C26 C -0.0049(9) 0.8200(7) -0.1819(7) 0.1108 1.0000 Uani . . . . . .
C27 C 0.0663(4) 0.7304(4) -0.0162(4) 0.0345 1.0000 Uani . . . . . .
C28 C -0.0138(4) 0.7184(5) -0.0332(5) 0.0483 1.0000 Uani . . . . . .
C29 C 0.4067(4) 0.8096(4) 0.0219(4) 0.0371 1.0000 Uani . . . . . .
C30 C 0.3555(4) 0.8683(4) 0.0098(4) 0.0403 1.0000 Uani . . . . . .
C31 C 0.3945(4) 0.7820(5) -0.1180(5) 0.0548 1.0000 Uani . . . . . .
C32 C 0.3831(6) 0.7415(6) -0.1799(5) 0.0698 1.0000 Uani . . . . . .
C33 C 0.4307(3) 0.6786(4) -0.0181(4) 0.0309 1.0000 Uani . . . . . .
C34 C 0.5110(4) 0.6949(5) 0.0041(5) 0.0482 1.0000 Uani . . . . . .
C35 C 0.2716(6) 0.8355(5) 0.1031(5) 0.0601 1.0000 Uani . . . . . .
C36 C 0.3327(10) 0.8720(10) 0.1564(7) 0.1401 1.0000 Uani . . . . . .
C37 C 0.2099(5) 0.9124(4) -0.0263(6) 0.0500 1.0000 Uani . . . . . .
C38 C 0.2396(6) 0.9793(4) -0.0005(7) 0.0735 1.0000 Uani . . . . . .
C39 C 0.8204(3) 0.6801(3) 0.4882(3) 0.0148 1.0000 Uani . . . . . .
C40 C 0.8314(3) 0.6377(3) 0.4373(3) 0.0174 1.0000 Uani . . . . . .
C41 C 0.8923(3) 0.5989(3) 0.4498(3) 0.0206 1.0000 Uani . . . . . .
C42 C 0.9453(3) 0.6013(3) 0.5137(3) 0.0239 1.0000 Uani . . . . . .
C43 C 0.9348(3) 0.6420(3) 0.5645(3) 0.0225 1.0000 Uani . . . . . .
C44 C 0.8736(3) 0.6798(3) 0.5526(3) 0.0190 1.0000 Uani . . . . . .
C45 C 0.8997(4) 0.5503(3) 0.3966(4) 0.0308 1.0000 Uani . . . . . .
C46 C 0.9924(4) 0.6490(4) 0.6330(4) 0.0331 1.0000 Uani . . . . . .
C47 C 0.7553(3) 0.7777(3) 0.5355(3) 0.0165 1.0000 Uani . . . . . .
C48 C 0.8161(3) 0.8177(3) 0.5507(3) 0.0175 1.0000 Uani . . . . . .
C49 C 0.8328(3) 0.8614(3) 0.6063(3) 0.0203 1.0000 Uani . . . . . .
C50 C 0.7877(3) 0.8685(3) 0.6483(3) 0.0204 1.0000 Uani . . . . . .
C51 C 0.7256(3) 0.8319(3) 0.6324(3) 0.0200 1.0000 Uani . . . . . .
C52 C 0.7102(3) 0.7875(3) 0.5775(3) 0.0175 1.0000 Uani . . . . . .
C53 C 0.9020(3) 0.8977(3) 0.6220(4) 0.0246 1.0000 Uani . . . . . .
C54 C 0.6749(4) 0.8420(3) 0.6756(4) 0.0271 1.0000 Uani . . . . . .
C55 C 0.6825(3) 0.6700(3) 0.4657(3) 0.0168 1.0000 Uani . . . . . .
C56 C 0.6693(3) 0.6394(3) 0.5235(3) 0.0168 1.0000 Uani . . . . . .
C57 C 0.6182(3) 0.5906(3) 0.5158(3) 0.0197 1.0000 Uani . . . . . .
C58 C 0.5786(3) 0.5694(4) 0.4501(3) 0.0274 1.0000 Uani . . . . . .
C59 C 0.5917(4) 0.5977(4) 0.3926(3) 0.0299 1.0000 Uani . . . . . .
C60 C 0.6424(3) 0.6466(3) 0.4002(3) 0.0252 1.0000 Uani . . . . . .
C61 C 0.6042(4) 0.5602(3) 0.5785(3) 0.0239 1.0000 Uani . . . . . .
C62 C 0.5508(5) 0.5758(5) 0.3205(4) 0.0511 1.0000 Uani . . . . . .
C63 C 0.7309(3) 0.7652(3) 0.3995(3) 0.0173 1.0000 Uani . . . . . .
C64 C 0.6614(3) 0.7909(3) 0.3686(3) 0.0242 1.0000 Uani . . . . . .
C65 C 0.6448(3) 0.8250(3) 0.3065(4) 0.0267 1.0000 Uani . . . . . .
C66 C 0.6958(3) 0.8372(3) 0.2721(3) 0.0255 1.0000 Uani . . . . . .
C67 C 0.7642(3) 0.8141(3) 0.3015(3) 0.0218 1.0000 Uani . . . . . .
C68 C 0.7813(3) 0.7782(3) 0.3643(3) 0.0181 1.0000 Uani . . . . . .
C69 C 0.5690(4) 0.8469(4) 0.2721(4) 0.0376 1.0000 Uani . . . . . .
C70 C 0.8216(4) 0.8248(4) 0.2662(4) 0.0297 1.0000 Uani . . . . . .
N1 N 0.2207(3) 0.6566(2) 0.0736(3) 0.0193 1.0000 Uani . . . . . .
N2 N 0.2373(3) 0.6884(2) 0.0232(3) 0.0194 1.0000 Uani . . . . . .
F1 F 0.8620(3) 0.5654(3) 0.3318(2) 0.0555 1.0000 Uani . . . . . .
F2 F 0.8788(3) 0.4904(2) 0.4101(3) 0.0481 1.0000 Uani . . . . . .
F3 F 0.9679(2) 0.5426(2) 0.3960(2) 0.0417 1.0000 Uani . . . . . .
F4 F 1.0273(3) 0.5946(3) 0.6543(3) 0.0588 1.0000 Uani . . . . . .
F5 F 0.9652(3) 0.6626(3) 0.6871(3) 0.0619 1.0000 Uani . . . . . .
F6 F 1.0362(4) 0.6941(4) 0.6326(3) 0.1304 1.0000 Uani . . . . . .
F7 F 0.9068(2) 0.9346(2) 0.5679(2) 0.0444 1.0000 Uani . . . . . .
F8 F 0.9131(2) 0.9376(2) 0.6769(2) 0.0378 1.0000 Uani . . . . . .
F9 F 0.9588(2) 0.8579(2) 0.6356(3) 0.0404 1.0000 Uani . . . . . .
F10 F 0.6350(3) 0.8947(2) 0.6562(3) 0.0499 1.0000 Uani . . . . . .
F11 F 0.7094(2) 0.8492(3) 0.7437(2) 0.0517 1.0000 Uani . . . . . .
F12 F 0.6296(3) 0.7933(2) 0.6715(3) 0.0458 1.0000 Uani . . . . . .
F13 F 0.6605(2) 0.5619(2) 0.6351(2) 0.0375 1.0000 Uani . . . . . .
F14 F 0.5866(2) 0.4968(2) 0.5686(2) 0.0383 1.0000 Uani . . . . . .
F15 F 0.5504(3) 0.5877(3) 0.5954(3) 0.0628 1.0000 Uani . . . . . .
F19 F 0.5273(2) 0.8419(3) 0.3142(3) 0.0551 1.0000 Uani . . . . . .
F20 F 0.5379(3) 0.8116(3) 0.2144(3) 0.0617 1.0000 Uani . . . . . .
F21 F 0.5653(3) 0.9088(2) 0.2512(2) 0.0491 1.0000 Uani . . . . . .
F22 F 0.7982(2) 0.8575(3) 0.2063(2) 0.0507 1.0000 Uani . . . . . .
F23 F 0.8767(2) 0.8580(2) 0.3061(2) 0.0450 1.0000 Uani . . . . . .
F24 F 0.8486(3) 0.7694(2) 0.2510(3) 0.0565 1.0000 Uani . . . . . .
Cl1 Cl 0.21873(9) 0.79818(9) -0.16451(9) 0.0308 1.0000 Uani . . . . . .
F17 F 0.5059(7) 0.6298(4) 0.2866(4) 0.0919 0.5000 Uani . . . . . .
F170 F 0.5453(7) 0.6195(4) 0.2712(4) 0.0919 0.5000 Uani . . . . . .
F18 F 0.5865(4) 0.5683(6) 0.2789(4) 0.0836 0.5000 Uani . . . . . .
F180 F 0.5911(4) 0.5326(6) 0.2955(4) 0.0836 0.5000 Uani . . . . . .
F160 F 0.4875(4) 0.5520(4) 0.3148(3) 0.0668 0.5000 Uani . . . . . .
F16 F 0.5101(4) 0.5246(4) 0.3188(3) 0.0668 0.5000 Uani . . . . . .
C210 C 0.2081(9) 0.6353(5) -0.2082(5) 0.0713 0.5000 Uani . . . . . .
C21 C 0.2347(9) 0.6301(5) -0.2113(5) 0.0713 0.5000 Uani . . . . . .
C190 C 0.10771(16) 0.6255(4) -0.1391(5) 0.0374 0.7000 Uani D . . . . .
C19 C 0.1119(4) 0.6378(13) -0.1847(9) 0.0374 0.3000 Uani D . . . . .
C200 C 0.0643(5) 0.6896(4) -0.1566(5) 0.0374 0.7000 Uani D . . . . .
C20 C 0.0766(14) 0.6604(10) -0.1283(12) 0.0374 0.3000 Uani D . . . . .
C220 C 0.1918(8) 0.5708(5) -0.2505(5) 0.0681 0.5000 Uani . . . . . .
C22 C 0.2058(8) 0.5710(5) -0.2562(5) 0.0681 0.5000 Uani . . . . . .
H31 H 0.0472 0.5170 0.1545 0.0361 1.0000 Uiso R . . . . .
H51 H 0.2216 0.5280 0.3189 0.0312 1.0000 Uiso R . . . . .
H73 H 0.0521 0.5797 0.0453 0.0481 1.0000 Uiso R . . . . .
H72 H 0.1241 0.5729 0.0265 0.0481 1.0000 Uiso R . . . . .
H71 H 0.0802 0.5106 0.0347 0.0480 1.0000 Uiso R . . . . .
H81 H 0.1151 0.4706 0.3293 0.0670 1.0000 Uiso R . . . . .
H82 H 0.0649 0.5303 0.3100 0.0673 1.0000 Uiso R . . . . .
H83 H 0.0469 0.4675 0.2659 0.0671 1.0000 Uiso R . . . . .
H93 H 0.3278 0.5689 0.3124 0.0391 1.0000 Uiso R . . . . .
H92 H 0.3281 0.6149 0.2493 0.0390 1.0000 Uiso R . . . . .
H91 H 0.3461 0.5415 0.2464 0.0390 1.0000 Uiso R . . . . .
H121 H 0.3886 0.4247 0.0756 0.0389 1.0000 Uiso R . . . . .
H141 H 0.4944 0.5908 0.1345 0.0322 1.0000 Uiso R . . . . .
H163 H 0.2672 0.4158 0.0507 0.0479 1.0000 Uiso R . . . . .
H162 H 0.2187 0.4779 0.0383 0.0480 1.0000 Uiso R . . . . .
H161 H 0.2452 0.4470 0.1135 0.0480 1.0000 Uiso R . . . . .
H171 H 0.5582 0.4815 0.1467 0.0731 1.0000 Uiso R . . . . .
H172 H 0.5367 0.4862 0.0652 0.0730 1.0000 Uiso R . . . . .
H173 H 0.5159 0.4246 0.1009 0.0732 1.0000 Uiso R . . . . .
H183 H 0.4399 0.6844 0.1531 0.0361 1.0000 Uiso R . . . . .
H182 H 0.3618 0.6951 0.1062 0.0360 1.0000 Uiso R . . . . .
H181 H 0.3769 0.6737 0.1842 0.0362 1.0000 Uiso R . . . . .
H231 H 0.2228 0.5561 -0.0411 0.0423 1.0000 Uiso R . . . . .
H232 H 0.2001 0.5240 -0.1168 0.0423 1.0000 Uiso R . . . . .
H243 H 0.3145 0.4938 -0.0617 0.0739 1.0000 Uiso R . . . . .
H242 H 0.3383 0.5667 -0.0466 0.0739 1.0000 Uiso R . . . . .
H241 H 0.3158 0.5395 -0.1239 0.0740 1.0000 Uiso R . . . . .
H251 H 0.0953 0.8474 -0.1461 0.0811 1.0000 Uiso R . . . . .
H252 H 0.0521 0.8491 -0.0889 0.0811 1.0000 Uiso R . . . . .
H263 H -0.0199 0.8627 -0.2003 0.1600 1.0000 Uiso R . . . . .
H262 H 0.0042 0.7922 -0.2177 0.1600 1.0000 Uiso R . . . . .
H261 H -0.0407 0.8003 -0.1634 0.1603 1.0000 Uiso R . . . . .
H271 H 0.0781 0.7678 0.0144 0.0432 1.0000 Uiso R . . . . .
H272 H 0.0899 0.6922 0.0083 0.0432 1.0000 Uiso R . . . . .
H281 H -0.0263 0.7110 0.0090 0.0720 1.0000 Uiso R . . . . .
H282 H -0.0396 0.7554 -0.0568 0.0720 1.0000 Uiso R . . . . .
H283 H -0.0264 0.6810 -0.0628 0.0719 1.0000 Uiso R . . . . .
H291 H 0.4527 0.8232 0.0174 0.0441 1.0000 Uiso R . . . . .
H292 H 0.4124 0.7921 0.0682 0.0439 1.0000 Uiso R . . . . .
H301 H 0.3724 0.9000 0.0468 0.0482 1.0000 Uiso R . . . . .
H302 H 0.3534 0.8878 -0.0351 0.0479 1.0000 Uiso R . . . . .
H311 H 0.4457 0.7944 -0.1036 0.0666 1.0000 Uiso R . . . . .
H312 H 0.3660 0.8212 -0.1318 0.0670 1.0000 Uiso R . . . . .
H321 H 0.4066 0.7614 -0.2113 0.1012 1.0000 Uiso R . . . . .
H322 H 0.4031 0.6988 -0.1656 0.1010 1.0000 Uiso R . . . . .
H323 H 0.3320 0.7381 -0.2028 0.1010 1.0000 Uiso R . . . . .
H331 H 0.4214 0.6499 -0.0583 0.0381 1.0000 Uiso R . . . . .
H332 H 0.4196 0.6565 0.0204 0.0379 1.0000 Uiso R . . . . .
H343 H 0.5381 0.6555 0.0140 0.0688 1.0000 Uiso R . . . . .
H342 H 0.5224 0.7179 -0.0329 0.0690 1.0000 Uiso R . . . . .
H341 H 0.5216 0.7219 0.0450 0.0690 1.0000 Uiso R . . . . .
H351 H 0.2245 0.8484 0.1083 0.0748 1.0000 Uiso R . . . . .
H352 H 0.2791 0.7904 0.1162 0.0751 1.0000 Uiso R . . . . .
H363 H 0.3353 0.8580 0.2037 0.1921 1.0000 Uiso R . . . . .
H362 H 0.3234 0.9185 0.1514 0.1922 1.0000 Uiso R . . . . .
H361 H 0.3775 0.8622 0.1462 0.1921 1.0000 Uiso R . . . . .
H371 H 0.2015 0.9125 -0.0765 0.0569 1.0000 Uiso R . . . . .
H372 H 0.1649 0.9074 -0.0151 0.0571 1.0000 Uiso R . . . . .
H383 H 0.2051 1.0119 -0.0213 0.1099 1.0000 Uiso R . . . . .
H382 H 0.2823 0.9864 -0.0138 0.1100 1.0000 Uiso R . . . . .
H381 H 0.2502 0.9805 0.0495 0.1101 1.0000 Uiso R . . . . .
H401 H 0.7972 0.6352 0.3936 0.0217 1.0000 Uiso R . . . . .
H421 H 0.9866 0.5762 0.5217 0.0281 1.0000 Uiso R . . . . .
H441 H 0.8676 0.7057 0.5890 0.0228 1.0000 Uiso R . . . . .
H481 H 0.8468 0.8146 0.5225 0.0210 1.0000 Uiso R . . . . .
H501 H 0.7985 0.8974 0.6859 0.0241 1.0000 Uiso R . . . . .
H521 H 0.6685 0.7632 0.5685 0.0212 1.0000 Uiso R . . . . .
H561 H 0.6956 0.6525 0.5685 0.0200 1.0000 Uiso R . . . . .
H581 H 0.5444 0.5369 0.4448 0.0321 1.0000 Uiso R . . . . .
H601 H 0.6497 0.6651 0.3602 0.0290 1.0000 Uiso R . . . . .
H641 H 0.6258 0.7844 0.3905 0.0280 1.0000 Uiso R . . . . .
H661 H 0.6846 0.8603 0.2299 0.0311 1.0000 Uiso R . . . . .
H681 H 0.8279 0.7628 0.3828 0.0219 1.0000 Uiso R . . . . .
H2101 H 0.1793 0.6691 -0.2339 0.0890 0.5000 Uiso . . . . . .
H2102 H 0.2603 0.6456 -0.2048 0.0890 0.5000 Uiso . . . . . .
H211 H 0.2228 0.6693 -0.2387 0.0891 0.5000 Uiso . . . . . .
H212 H 0.2891 0.6266 -0.1964 0.0889 0.5000 Uiso . . . . . .
H2201 H 0.1798 0.5791 -0.3000 0.1060 0.5000 Uiso . . . . . .
H2203 H 0.1519 0.5487 -0.2404 0.1060 0.5000 Uiso . . . . . .
H2202 H 0.2329 0.5412 -0.2381 0.1060 0.5000 Uiso . . . . . .
H222 H 0.2233 0.5691 -0.2966 0.1059 0.5000 Uiso . . . . . .
H221 H 0.1543 0.5719 -0.2714 0.1062 0.5000 Uiso . . . . . .
H223 H 0.2211 0.5309 -0.2294 0.1060 0.5000 Uiso . . . . . .
H2001 H 0.0656 0.7063 -0.2007 0.0459 0.7000 Uiso . . . . . .
H2002 H 0.0150 0.6817 -0.1587 0.0459 0.7000 Uiso . . . . . .
H201 H 0.0259 0.6615 -0.1500 0.0459 0.3000 Uiso . . . . . .
H202 H 0.0862 0.6289 -0.0911 0.0459 0.3000 Uiso . . . . . .
H191 H 0.1039 0.6629 -0.2228 0.0459 0.3000 Uiso . . . . . .
H192 H 0.0961 0.5919 -0.1995 0.0459 0.3000 Uiso . . . . . .
H1901 H 0.0899 0.5957 -0.1765 0.0459 0.7000 Uiso . . . . . .
H1902 H 0.1013 0.6081 -0.0973 0.0459 0.7000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tl -2.8358 9.6688 27.5446 0.6552 19.1584 8.7075 15.5380 1.9635 5.5259 45.8149
13.1746 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . W1 . P2 . 80.47(7) yes
P1 . W1 . P3 . 101.49(7) yes
P2 . W1 . P3 . 164.52(6) yes
P1 . W1 . P4 . 172.68(7) yes
P2 . W1 . P4 . 97.07(7) yes
P3 . W1 . P4 . 79.05(6) yes
P1 . W1 . N2 . 90.40(17) yes
P2 . W1 . N2 . 91.26(16) yes
P3 . W1 . N2 . 104.04(16) yes
P4 . W1 . N2 . 96.56(17) yes
P1 . W1 . Cl1 . 86.99(6) yes
P2 . W1 . Cl1 . 80.87(6) yes
P3 . W1 . Cl1 . 83.89(5) yes
P4 . W1 . Cl1 . 85.81(6) yes
N2 . W1 . Cl1 . 172.01(16) yes
C1 . B1 . C10 . 120.0(5) yes
C1 . B1 . N1 . 113.2(5) yes
C10 . B1 . N1 . 126.8(6) yes
C39 . B2 . C47 . 109.3(4) yes
C39 . B2 . C55 . 104.2(5) yes
C47 . B2 . C55 . 115.9(5) yes
C39 . B2 . C63 . 111.5(5) yes
C47 . B2 . C63 . 106.6(5) yes
C55 . B2 . C63 . 109.5(5) yes
W1 . P1 . C23 . 119.3(2) yes
W1 . P1 . C210 . 121.7(4) yes
C23 . P1 . C210 . 108.9(5) yes
W1 . P1 . C21 . 119.1(3) yes
C23 . P1 . C21 . 101.3(4) yes
W1 . P1 . C190 . 104.9(3) yes
C23 . P1 . C190 . 95.1(4) yes
C210 . P1 . C190 . 101.1(7) yes
C21 . P1 . C190 . 115.0(6) yes
W1 . P1 . C19 . 113.6(7) yes
C23 . P1 . C19 . 112.1(9) yes
C210 . P1 . C19 . 71.9(9) yes
C21 . P1 . C19 . 86.5(8) yes
W1 . P2 . C25 . 119.3(3) yes
W1 . P2 . C27 . 114.3(2) yes
C25 . P2 . C27 . 102.9(4) yes
W1 . P2 . C200 . 111.1(3) yes
C25 . P2 . C200 . 99.7(5) yes
C27 . P2 . C200 . 108.2(5) yes
W1 . P2 . C20 . 101.3(8) yes
C25 . P2 . C20 . 123.3(9) yes
C27 . P2 . C20 . 93.2(7) yes
W1 . P3 . C29 . 107.9(3) yes
W1 . P3 . C31 . 119.2(3) yes
C29 . P3 . C31 . 98.4(4) yes
W1 . P3 . C33 . 121.4(2) yes
C29 . P3 . C33 . 104.3(3) yes
C31 . P3 . C33 . 102.4(4) yes
W1 . P4 . C30 . 110.3(3) yes
W1 . P4 . C35 . 112.3(3) yes
C30 . P4 . C35 . 102.2(4) yes
W1 . P4 . C37 . 120.6(3) yes
C30 . P4 . C37 . 102.7(4) yes
C35 . P4 . C37 . 106.9(5) yes
B1 . C1 . C2 . 122.1(5) yes
B1 . C1 . C6 . 120.8(5) yes
C2 . C1 . C6 . 117.1(6) yes
C1 . C2 . C3 . 120.3(6) yes
C1 . C2 . C7 . 122.5(6) yes
C3 . C2 . C7 . 117.3(6) yes
C2 . C3 . C4 . 122.3(6) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 119.1 no
C3 . C4 . C5 . 117.7(6) yes
C3 . C4 . C8 . 121.3(7) yes
C5 . C4 . C8 . 121.0(7) yes
C4 . C5 . C6 . 122.1(6) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 118.7 no
C1 . C6 . C5 . 120.4(6) yes
C1 . C6 . C9 . 121.4(6) yes
C5 . C6 . C9 . 118.2(6) yes
C2 . C7 . H73 . 109.4 no
C2 . C7 . H72 . 110.0 no
H73 . C7 . H72 . 109.3 no
C2 . C7 . H71 . 108.8 no
H73 . C7 . H71 . 109.5 no
H72 . C7 . H71 . 110.0 no
C4 . C8 . H81 . 109.5 no
C4 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 109.2 no
C4 . C8 . H83 . 109.8 no
H81 . C8 . H83 . 109.1 no
H82 . C8 . H83 . 109.3 no
C6 . C9 . H93 . 109.7 no
C6 . C9 . H92 . 110.0 no
H93 . C9 . H92 . 109.9 no
C6 . C9 . H91 . 109.8 no
H93 . C9 . H91 . 109.0 no
H92 . C9 . H91 . 108.4 no
B1 . C10 . C11 . 120.9(5) yes
B1 . C10 . C15 . 120.9(5) yes
C11 . C10 . C15 . 117.9(6) yes
C10 . C11 . C12 . 119.8(6) yes
C10 . C11 . C16 . 122.2(6) yes
C12 . C11 . C16 . 118.0(6) yes
C11 . C12 . C13 . 122.0(7) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 118.6 no
C12 . C13 . C14 . 118.4(6) yes
C12 . C13 . C17 . 121.8(7) yes
C14 . C13 . C17 . 119.8(7) yes
C13 . C14 . C15 . 121.5(6) yes
C13 . C14 . H141 . 119.2 no
C15 . C14 . H141 . 119.3 no
C10 . C15 . C14 . 120.3(6) yes
C10 . C15 . C18 . 121.4(5) yes
C14 . C15 . C18 . 118.3(5) yes
C11 . C16 . H163 . 108.9 no
C11 . C16 . H162 . 109.6 no
H163 . C16 . H162 . 109.1 no
C11 . C16 . H161 . 109.6 no
H163 . C16 . H161 . 110.1 no
H162 . C16 . H161 . 109.4 no
C13 . C17 . H171 . 109.6 no
C13 . C17 . H172 . 109.8 no
H171 . C17 . H172 . 108.7 no
C13 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 109.4 no
H172 . C17 . H173 . 109.4 no
C15 . C18 . H183 . 109.5 no
C15 . C18 . H182 . 110.0 no
H183 . C18 . H182 . 109.5 no
C15 . C18 . H181 . 109.4 no
H183 . C18 . H181 . 108.6 no
H182 . C18 . H181 . 109.8 no
P1 . C23 . C24 . 114.7(6) yes
P1 . C23 . H231 . 108.0 no
C24 . C23 . H231 . 108.5 no
P1 . C23 . H232 . 108.4 no
C24 . C23 . H232 . 107.3 no
H231 . C23 . H232 . 109.9 no
C23 . C24 . H243 . 109.4 no
C23 . C24 . H242 . 109.4 no
H243 . C24 . H242 . 109.6 no
C23 . C24 . H241 . 109.7 no
H243 . C24 . H241 . 108.9 no
H242 . C24 . H241 . 109.9 no
P2 . C25 . C26 . 117.8(10) yes
P2 . C25 . H251 . 108.5 no
C26 . C25 . H251 . 106.6 no
P2 . C25 . H252 . 107.1 no
C26 . C25 . H252 . 107.0 no
H251 . C25 . H252 . 109.8 no
C25 . C26 . H263 . 110.3 no
C25 . C26 . H262 . 106.2 no
H263 . C26 . H262 . 110.9 no
C25 . C26 . H261 . 108.8 no
H263 . C26 . H261 . 110.7 no
H262 . C26 . H261 . 109.9 no
P2 . C27 . C28 . 119.4(6) yes
P2 . C27 . H271 . 106.8 no
C28 . C27 . H271 . 108.0 no
P2 . C27 . H272 . 106.1 no
C28 . C27 . H272 . 106.7 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . H281 . 109.8 no
C27 . C28 . H282 . 109.9 no
H281 . C28 . H282 . 109.0 no
C27 . C28 . H283 . 109.3 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 109.4 no
P3 . C29 . C30 . 109.5(5) yes
P3 . C29 . H291 . 109.3 no
C30 . C29 . H291 . 109.6 no
P3 . C29 . H292 . 109.1 no
C30 . C29 . H292 . 109.3 no
H291 . C29 . H292 . 110.1 no
C29 . C30 . P4 . 110.0(5) yes
C29 . C30 . H301 . 110.3 no
P4 . C30 . H301 . 109.4 no
C29 . C30 . H302 . 108.7 no
P4 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 109.7 no
P3 . C31 . C32 . 116.5(8) yes
P3 . C31 . H311 . 110.7 no
C32 . C31 . H311 . 106.7 no
P3 . C31 . H312 . 106.8 no
C32 . C31 . H312 . 107.6 no
H311 . C31 . H312 . 108.3 no
C31 . C32 . H321 . 108.8 no
C31 . C32 . H322 . 108.7 no
H321 . C32 . H322 . 110.4 no
C31 . C32 . H323 . 108.9 no
H321 . C32 . H323 . 109.8 no
H322 . C32 . H323 . 110.3 no
P3 . C33 . C34 . 116.8(6) yes
P3 . C33 . H331 . 106.6 no
C34 . C33 . H331 . 107.6 no
P3 . C33 . H332 . 107.3 no
C34 . C33 . H332 . 108.5 no
H331 . C33 . H332 . 109.8 no
C33 . C34 . H343 . 109.3 no
C33 . C34 . H342 . 109.5 no
H343 . C34 . H342 . 109.9 no
C33 . C34 . H341 . 108.8 no
H343 . C34 . H341 . 110.2 no
H342 . C34 . H341 . 109.1 no
P4 . C35 . C36 . 118.9(8) yes
P4 . C35 . H351 . 107.0 no
C36 . C35 . H351 . 110.7 no
P4 . C35 . H352 . 107.1 no
C36 . C35 . H352 . 104.9 no
H351 . C35 . H352 . 107.7 no
C35 . C36 . H363 . 109.7 no
C35 . C36 . H362 . 108.9 no
H363 . C36 . H362 . 110.2 no
C35 . C36 . H361 . 108.4 no
H363 . C36 . H361 . 110.0 no
H362 . C36 . H361 . 109.6 no
P4 . C37 . C38 . 118.4(8) yes
P4 . C37 . H371 . 107.1 no
C38 . C37 . H371 . 106.4 no
P4 . C37 . H372 . 107.4 no
C38 . C37 . H372 . 107.4 no
H371 . C37 . H372 . 110.1 no
C37 . C38 . H383 . 109.7 no
C37 . C38 . H382 . 108.7 no
H383 . C38 . H382 . 109.4 no
C37 . C38 . H381 . 108.8 no
H383 . C38 . H381 . 110.2 no
H382 . C38 . H381 . 110.0 no
B2 . C39 . C40 . 121.0(5) yes
B2 . C39 . C44 . 123.1(5) yes
C40 . C39 . C44 . 115.8(5) yes
C39 . C40 . C41 . 121.9(5) yes
C39 . C40 . H401 . 119.5 no
C41 . C40 . H401 . 118.6 no
C40 . C41 . C42 . 120.9(6) yes
C40 . C41 . C45 . 120.6(6) yes
C42 . C41 . C45 . 118.4(6) yes
C41 . C42 . C43 . 117.8(6) yes
C41 . C42 . H421 . 121.1 no
C43 . C42 . H421 . 121.2 no
C42 . C43 . C44 . 121.4(6) yes
C42 . C43 . C46 . 119.7(6) yes
C44 . C43 . C46 . 118.8(6) yes
C39 . C44 . C43 . 122.2(6) yes
C39 . C44 . H441 . 119.0 no
C43 . C44 . H441 . 118.8 no
C41 . C45 . F1 . 113.2(6) yes
C41 . C45 . F2 . 111.8(6) yes
F1 . C45 . F2 . 107.1(6) yes
C41 . C45 . F3 . 112.7(6) yes
F1 . C45 . F3 . 106.9(6) yes
F2 . C45 . F3 . 104.6(5) yes
C43 . C46 . F4 . 113.2(6) yes
C43 . C46 . F5 . 112.3(6) yes
F4 . C46 . F5 . 101.8(6) yes
C43 . C46 . F6 . 113.1(6) yes
F4 . C46 . F6 . 109.8(7) yes
F5 . C46 . F6 . 105.9(7) yes
B2 . C47 . C48 . 117.3(5) yes
B2 . C47 . C52 . 127.4(5) yes
C48 . C47 . C52 . 115.3(5) yes
C47 . C48 . C49 . 122.7(6) yes
C47 . C48 . H481 . 118.6 no
C49 . C48 . H481 . 118.7 no
C48 . C49 . C50 . 120.4(6) yes
C48 . C49 . C53 . 118.6(6) yes
C50 . C49 . C53 . 120.9(6) yes
C49 . C50 . C51 . 118.2(6) yes
C49 . C50 . H501 . 121.2 no
C51 . C50 . H501 . 120.6 no
C50 . C51 . C52 . 120.8(6) yes
C50 . C51 . C54 . 118.2(6) yes
C52 . C51 . C54 . 121.0(6) yes
C47 . C52 . C51 . 122.6(6) yes
C47 . C52 . H521 . 118.6 no
C51 . C52 . H521 . 118.9 no
C49 . C53 . F7 . 112.5(5) yes
C49 . C53 . F8 . 113.6(5) yes
F7 . C53 . F8 . 106.2(5) yes
C49 . C53 . F9 . 112.3(5) yes
F7 . C53 . F9 . 105.3(5) yes
F8 . C53 . F9 . 106.4(5) yes
C51 . C54 . F10 . 112.1(6) yes
C51 . C54 . F11 . 112.1(5) yes
F10 . C54 . F11 . 106.6(6) yes
C51 . C54 . F12 . 113.5(6) yes
F10 . C54 . F12 . 106.0(6) yes
F11 . C54 . F12 . 106.0(6) yes
B2 . C55 . C56 . 123.1(5) yes
B2 . C55 . C60 . 121.3(5) yes
C56 . C55 . C60 . 115.3(5) yes
C55 . C56 . C57 . 121.9(5) yes
C55 . C56 . H561 . 118.7 no
C57 . C56 . H561 . 119.4 no
C56 . C57 . C58 . 121.1(6) yes
C56 . C57 . C61 . 120.5(5) yes
C58 . C57 . C61 . 118.3(6) yes
C57 . C58 . C59 . 118.0(6) yes
C57 . C58 . H581 . 121.3 no
C59 . C58 . H581 . 120.8 no
C58 . C59 . C60 . 121.0(6) yes
C58 . C59 . C62 . 119.8(6) yes
C60 . C59 . C62 . 119.1(6) yes
C55 . C60 . C59 . 122.6(6) yes
C55 . C60 . H601 . 118.4 no
C59 . C60 . H601 . 119.0 no
C57 . C61 . F13 . 113.2(5) yes
C57 . C61 . F14 . 112.6(5) yes
F13 . C61 . F14 . 105.3(5) yes
C57 . C61 . F15 . 112.8(5) yes
F13 . C61 . F15 . 107.1(6) yes
F14 . C61 . F15 . 105.3(6) yes
C59 . C62 . F17 . 107.3(8) yes
C59 . C62 . F170 . 114.7(8) yes
C59 . C62 . F18 . 115.7(7) yes
C59 . C62 . F180 . 110.0(8) yes
F170 . C62 . F180 . 95.9(9) yes
C59 . C62 . F160 . 115.2(7) yes
F17 . C62 . F160 . 79.6(9) yes
F170 . C62 . F160 . 108.8(9) yes
F18 . C62 . F160 . 126.7(8) yes
F180 . C62 . F160 . 110.6(9) yes
C59 . C62 . F16 . 114.6(6) yes
F17 . C62 . F16 . 108.8(9) yes
F170 . C62 . F16 . 127.7(8) yes
F18 . C62 . F16 . 109.6(10) yes
F180 . C62 . F16 . 82.9(9) yes
B2 . C63 . C64 . 118.9(5) yes
B2 . C63 . C68 . 125.3(5) yes
C64 . C63 . C68 . 115.8(5) yes
C63 . C64 . C65 . 121.8(6) yes
C63 . C64 . H641 . 119.4 no
C65 . C64 . H641 . 118.8 no
C64 . C65 . C66 . 121.5(6) yes
C64 . C65 . C69 . 120.3(6) yes
C66 . C65 . C69 . 118.1(6) yes
C65 . C66 . C67 . 118.2(6) yes
C65 . C66 . H661 . 121.5 no
C67 . C66 . H661 . 120.3 no
C66 . C67 . C68 . 120.7(6) yes
C66 . C67 . C70 . 120.8(6) yes
C68 . C67 . C70 . 118.5(6) yes
C67 . C68 . C63 . 122.0(5) yes
C67 . C68 . H681 . 119.0 no
C63 . C68 . H681 . 119.0 no
C65 . C69 . F19 . 112.8(6) yes
C65 . C69 . F20 . 111.5(6) yes
F19 . C69 . F20 . 106.9(7) yes
C65 . C69 . F21 . 112.6(7) yes
F19 . C69 . F21 . 106.5(6) yes
F20 . C69 . F21 . 106.1(6) yes
C67 . C70 . F22 . 112.7(6) yes
C67 . C70 . F23 . 112.3(6) yes
F22 . C70 . F23 . 106.5(6) yes
C67 . C70 . F24 . 112.5(6) yes
F22 . C70 . F24 . 106.6(6) yes
F23 . C70 . F24 . 105.8(6) yes
Tl1 . N1 . B1 . 97.4(4) yes
Tl1 . N1 . N2 . 131.9(4) yes
B1 . N1 . N2 . 128.4(5) yes
N1 . N2 . W1 . 166.4(4) yes
P1 . C210 . C220 . 119.3(8) yes
P1 . C210 . H2101 . 109.8 no
C220 . C210 . H2101 . 109.6 no
P1 . C210 . H2102 . 104.7 no
C220 . C210 . H2102 . 104.8 no
H2101 . C210 . H2102 . 108.0 no
P1 . C21 . C22 . 114.4(9) yes
P1 . C21 . H211 . 110.7 no
C22 . C21 . H211 . 110.4 no
P1 . C21 . H212 . 107.4 no
C22 . C21 . H212 . 107.1 no
H211 . C21 . H212 . 106.5 no
P1 . C190 . C200 . 113.4(6) yes
P1 . C190 . H1901 . 108.3 no
C200 . C190 . H1901 . 108.7 no
P1 . C190 . H1902 . 108.4 no
C200 . C190 . H1902 . 108.5 no
H1901 . C190 . H1902 . 109.6 no
P1 . C19 . C20 . 96.1(13) yes
P1 . C19 . H191 . 116.1 no
C20 . C19 . H191 . 116.0 no
P1 . C19 . H192 . 109.3 no
C20 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.2 no
C190 . C200 . P2 . 105.5(6) yes
C190 . C200 . H2001 . 110.8 no
P2 . C200 . H2001 . 111.6 no
C190 . C200 . H2002 . 109.8 no
P2 . C200 . H2002 . 110.7 no
H2001 . C200 . H2002 . 108.3 no
C19 . C20 . P2 . 116.5(15) yes
C19 . C20 . H201 . 107.1 no
P2 . C20 . H201 . 107.8 no
C19 . C20 . H202 . 109.3 no
P2 . C20 . H202 . 107.7 no
H201 . C20 . H202 . 108.1 no
C210 . C220 . H2201 . 110.9 no
C210 . C220 . H2203 . 109.8 no
H2201 . C220 . H2203 . 108.9 no
C210 . C220 . H2202 . 111.7 no
H2201 . C220 . H2202 . 107.9 no
H2203 . C220 . H2202 . 107.7 no
C21 . C22 . H222 . 111.3 no
C21 . C22 . H221 . 110.1 no
H222 . C22 . H221 . 109.2 no
C21 . C22 . H223 . 110.5 no
H222 . C22 . H223 . 107.3 no
H221 . C22 . H223 . 108.3 no
C220 . H2202 . H223 . 84.5 no
C22 . H223 . H2202 . 54.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P1 . 2.4688(19) yes
W1 . P2 . 2.4719(18) yes
W1 . P3 . 2.5306(17) yes
W1 . P4 . 2.4802(19) yes
W1 . N2 . 1.780(5) yes
W1 . Cl1 . 2.5236(16) yes
Tl1 . N1 . 2.622(5) yes
B1 . C1 . 1.604(9) yes
B1 . C10 . 1.579(9) yes
B1 . N1 . 1.421(9) yes
B2 . C39 . 1.660(8) yes
B2 . C47 . 1.636(9) yes
B2 . C55 . 1.639(8) yes
B2 . C63 . 1.641(8) yes
P1 . C23 . 1.830(8) yes
P1 . C210 . 1.651(11) yes
P1 . C21 . 1.948(13) yes
P1 . C190 . 1.8511(10) yes
P1 . C19 . 1.8499(10) yes
P2 . C25 . 1.909(11) yes
P2 . C27 . 1.804(7) yes
P2 . C200 . 1.788(9) yes
P2 . C20 . 1.926(16) yes
P3 . C29 . 1.835(8) yes
P3 . C31 . 1.847(8) yes
P3 . C33 . 1.819(7) yes
P4 . C30 . 1.846(8) yes
P4 . C35 . 1.867(9) yes
P4 . C37 . 1.824(8) yes
C1 . C2 . 1.413(9) yes
C1 . C6 . 1.420(9) yes
C2 . C3 . 1.396(9) yes
C2 . C7 . 1.506(10) yes
C3 . C4 . 1.380(10) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.381(10) yes
C4 . C8 . 1.505(9) yes
C5 . C6 . 1.393(9) yes
C5 . H51 . 0.939 no
C6 . C9 . 1.506(9) yes
C7 . H73 . 0.950 no
C7 . H72 . 0.962 no
C7 . H71 . 0.959 no
C8 . H81 . 0.953 no
C8 . H82 . 0.946 no
C8 . H83 . 0.947 no
C9 . H93 . 0.965 no
C9 . H92 . 0.960 no
C9 . H91 . 0.957 no
C10 . C11 . 1.409(9) yes
C10 . C15 . 1.414(8) yes
C11 . C12 . 1.388(9) yes
C11 . C16 . 1.508(9) yes
C12 . C13 . 1.385(10) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.378(10) yes
C13 . C17 . 1.509(10) yes
C14 . C15 . 1.390(9) yes
C14 . H141 . 0.935 no
C15 . C18 . 1.510(9) yes
C16 . H163 . 0.959 no
C16 . H162 . 0.962 no
C16 . H161 . 0.961 no
C17 . H171 . 0.959 no
C17 . H172 . 0.958 no
C17 . H173 . 0.957 no
C18 . H183 . 0.949 no
C18 . H182 . 0.954 no
C18 . H181 . 0.952 no
C23 . C24 . 1.498(11) yes
C23 . H231 . 0.971 no
C23 . H232 . 0.967 no
C24 . H243 . 0.958 no
C24 . H242 . 0.965 no
C24 . H241 . 0.960 no
C25 . C26 . 1.437(16) yes
C25 . H251 . 0.982 no
C25 . H252 . 0.976 no
C26 . H263 . 0.963 no
C26 . H262 . 0.969 no
C26 . H261 . 0.966 no
C27 . C28 . 1.519(10) yes
C27 . H271 . 0.968 no
C27 . H272 . 0.967 no
C28 . H281 . 0.955 no
C28 . H282 . 0.957 no
C28 . H283 . 0.956 no
C29 . C30 . 1.540(11) yes
C29 . H291 . 0.968 no
C29 . H292 . 0.967 no
C30 . H301 . 0.968 no
C30 . H302 . 0.970 no
C31 . C32 . 1.451(15) yes
C31 . H311 . 0.989 no
C31 . H312 . 0.971 no
C32 . H321 . 0.968 no
C32 . H322 . 0.968 no
C32 . H323 . 0.971 no
C33 . C34 . 1.534(10) yes
C33 . H331 . 0.967 no
C33 . H332 . 0.968 no
C34 . H343 . 0.955 no
C34 . H342 . 0.955 no
C34 . H341 . 0.959 no
C35 . C36 . 1.541(17) yes
C35 . H351 . 0.988 no
C35 . H352 . 0.964 no
C36 . H363 . 0.974 no
C36 . H362 . 0.971 no
C36 . H361 . 0.974 no
C37 . C38 . 1.521(12) yes
C37 . H371 . 0.967 no
C37 . H372 . 0.970 no
C38 . H383 . 0.956 no
C38 . H382 . 0.955 no
C38 . H381 . 0.958 no
C39 . C40 . 1.399(8) yes
C39 . C44 . 1.396(8) yes
C40 . C41 . 1.392(9) yes
C40 . H401 . 0.931 no
C41 . C42 . 1.388(9) yes
C41 . C45 . 1.494(9) yes
C42 . C43 . 1.375(9) yes
C42 . H421 . 0.929 no
C43 . C44 . 1.384(9) yes
C43 . C46 . 1.503(9) yes
C44 . H441 . 0.936 no
C45 . F1 . 1.324(8) yes
C45 . F2 . 1.347(9) yes
C45 . F3 . 1.342(8) yes
C46 . F4 . 1.314(8) yes
C46 . F5 . 1.361(9) yes
C46 . F6 . 1.262(9) yes
C47 . C48 . 1.402(8) yes
C47 . C52 . 1.393(8) yes
C48 . C49 . 1.389(8) yes
C48 . H481 . 0.934 no
C49 . C50 . 1.386(9) yes
C49 . C53 . 1.494(9) yes
C50 . C51 . 1.383(9) yes
C50 . H501 . 0.932 no
C51 . C52 . 1.390(9) yes
C51 . C54 . 1.500(9) yes
C52 . H521 . 0.926 no
C53 . F7 . 1.342(8) yes
C53 . F8 . 1.335(8) yes
C53 . F9 . 1.339(7) yes
C54 . F10 . 1.325(8) yes
C54 . F11 . 1.336(8) yes
C54 . F12 . 1.324(8) yes
C55 . C56 . 1.401(8) yes
C55 . C60 . 1.399(8) yes
C56 . C57 . 1.392(8) yes
C56 . H561 . 0.934 no
C57 . C58 . 1.383(9) yes
C57 . C61 . 1.492(8) yes
C58 . C59 . 1.373(9) yes
C58 . H581 . 0.929 no
C59 . C60 . 1.386(9) yes
C59 . C62 . 1.496(9) yes
C60 . H601 . 0.931 no
C61 . F13 . 1.328(8) yes
C61 . F14 . 1.348(8) yes
C61 . F15 . 1.319(8) yes
C62 . F17 . 1.452(15) yes
C62 . F170 . 1.311(12) yes
C62 . F18 . 1.237(11) yes
C62 . F180 . 1.372(14) yes
C62 . F160 . 1.301(10) yes
C62 . F16 . 1.313(10) yes
C63 . C64 . 1.417(8) yes
C63 . C68 . 1.390(8) yes
C64 . C65 . 1.377(9) yes
C64 . H641 . 0.930 no
C65 . C66 . 1.385(9) yes
C65 . C69 . 1.507(9) yes
C66 . C67 . 1.376(9) yes
C66 . H661 . 0.935 no
C67 . C68 . 1.408(8) yes
C67 . C70 . 1.500(9) yes
C68 . H681 . 0.930 no
C69 . F19 . 1.331(9) yes
C69 . F20 . 1.346(9) yes
C69 . F21 . 1.334(9) yes
C70 . F22 . 1.330(8) yes
C70 . F23 . 1.326(8) yes
C70 . F24 . 1.325(9) yes
N1 . N2 . 1.314(7) yes
C210 . C220 . 1.554(13) yes
C210 . H2101 . 0.946 no
C210 . H2102 . 1.022 no
C21 . C22 . 1.517(13) yes
C21 . H211 . 0.963 no
C21 . H212 . 1.018 no
C190 . C200 . 1.550(2) yes
C190 . H1901 . 0.951 no
C190 . H1902 . 0.948 no
C19 . C20 . 1.550(2) yes
C19 . H191 . 0.893 no
C19 . H192 . 1.009 no
C200 . H2001 . 0.950 no
C200 . H2002 . 0.964 no
C20 . H201 . 0.957 no
C20 . H202 . 0.959 no
C220 . H2201 . 0.960 no
C220 . H2203 . 0.970 no
C220 . H2202 . 0.979 no
C22 . H222 . 0.963 no
C22 . H221 . 0.961 no
C22 . H223 . 0.980 no
H2202 . H223 . 0.391 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C7 . H72 . N1 . 126 0.96 2.52 3.186(12) yes
C18 . H182 . N2 . 138 0.95 2.51 3.281(12) yes
C33 . H332 . C15 . 179 0.97 2.56 3.526(12) yes
