#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313026.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_4313026
loop_
_publ_author_name
'Arnold L. Rheingold'
'Lev. N. Zakharov'
'Swiatoslaw Trofimenko'
_publ_section_title
;
 The Effect of a 3-Benzyl Group on the Coordination Chemistry of
 Homoscorpionate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              827
_journal_page_last               833
_journal_paper_doi               10.1021/ic0205280
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H40 B N6 Tl'
_chemical_formula_weight         916.04
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.213(16)
_cell_angle_beta                 91.78(3)
_cell_angle_gamma                100.238(14)
_cell_formula_units_Z            4
_cell_length_a                   11.726(2)
_cell_length_b                   18.278(3)
_cell_length_c                   20.322(7)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      2.75
_cell_volume                     4078.0(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12936
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  0.3798
_exptl_absorpt_correction_T_min  0.2974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.967
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         10956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                7700
_reflns_number_total             10956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205280_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4078.2(16)
_cod_database_code               4313026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Tl1 Tl 0.88507(4) 0.68261(2) 0.662946(19) 0.05858(15) Uani 1 1 d . . .
Tl2 Tl 0.92831(3) 0.73242(2) 0.045320(19) 0.05532(15) Uani 1 1 d . . .
N1 N 0.7911(7) 0.6087(4) 0.5360(4) 0.052(2) Uani 1 1 d . . .
N2 N 0.7909(6) 0.6511(4) 0.4905(4) 0.0444(18) Uani 1 1 d . . .
N3 N 1.0307(7) 0.7125(4) 0.5771(4) 0.0473(19) Uani 1 1 d . . .
N4 N 0.9957(6) 0.7295(4) 0.5189(4) 0.0465(19) Uani 1 1 d . . .
N5 N 0.7933(7) 0.7878(4) 0.6189(4) 0.057(2) Uani 1 1 d . . .
N6 N 0.8276(6) 0.7969(4) 0.5574(4) 0.0505(19) Uani 1 1 d . . .
N1' N 1.0608(7) 0.6894(4) 0.1242(4) 0.0497(19) Uani 1 1 d . . .
N2' N 1.0233(6) 0.6629(4) 0.1770(4) 0.0452(19) Uani 1 1 d . . .
N3' N 0.8215(7) 0.6023(4) 0.0668(4) 0.053(2) Uani 1 1 d . . .
N4' N 0.8162(6) 0.5982(4) 0.1326(4) 0.0433(18) Uani 1 1 d . . .
N5' N 0.8675(7) 0.7812(4) 0.1714(4) 0.055(2) Uani 1 1 d . . .
N6' N 0.8639(6) 0.7377(4) 0.2155(4) 0.0449(18) Uani 1 1 d . . .
B1 B 0.8673(10) 0.7315(6) 0.5005(6) 0.046(3) Uani 1 1 d . . .
H1 H 0.877(7) 0.758(4) 0.453(4) 0.05(2) Uiso 1 1 d . . .
B1' B 0.8964(10) 0.6559(6) 0.1950(5) 0.046(3) Uani 1 1 d . . .
H1' H 0.883(5) 0.621(3) 0.235(3) 0.015(16) Uiso 1 1 d . . .
C1 C 0.7231(8) 0.5396(5) 0.5070(5) 0.045(2) Uani 1 1 d . . .
C2 C 0.6749(8) 0.5347(5) 0.4404(5) 0.045(2) Uani 1 1 d . . .
C3 C 0.7224(8) 0.6069(5) 0.4332(5) 0.047(2) Uani 1 1 d . . .
H3A H 0.7089 0.6224 0.3945 0.057 Uiso 1 1 calc R . .
C4 C 0.7075(8) 0.4784(5) 0.5423(5) 0.055(3) Uani 1 1 d . . .
H4A H 0.6916 0.4276 0.5074 0.066 Uiso 1 1 calc R . .
H4B H 0.6401 0.4829 0.5686 0.066 Uiso 1 1 calc R . .
C5 C 0.8108(8) 0.4826(4) 0.5904(5) 0.047(2) Uani 1 1 d . . .
C6 C 0.8041(9) 0.4967(5) 0.6607(5) 0.054(3) Uani 1 1 d . . .
H6A H 0.7341 0.5041 0.6795 0.064 Uiso 1 1 calc R . .
C7 C 0.8988(11) 0.4999(5) 0.7030(6) 0.066(3) Uani 1 1 d . . .
H7A H 0.8923 0.5093 0.7502 0.079 Uiso 1 1 calc R . .
C8 C 1.0036(11) 0.4894(7) 0.6772(8) 0.083(4) Uani 1 1 d . . .
H8A H 1.0683 0.4930 0.7064 0.100 Uiso 1 1 calc R . .
C9 C 1.0106(11) 0.4731(6) 0.6062(7) 0.077(3) Uani 1 1 d . . .
H9A H 1.0801 0.4642 0.5874 0.092 Uiso 1 1 calc R . .
C10 C 0.9177(10) 0.4704(6) 0.5649(5) 0.063(3) Uani 1 1 d . . .
H10A H 0.9244 0.4600 0.5177 0.075 Uiso 1 1 calc R . .
C11 C 0.5961(8) 0.4716(5) 0.3888(5) 0.048(2) Uani 1 1 d . . .
C12 C 0.5169(9) 0.4163(6) 0.4070(6) 0.063(3) Uani 1 1 d . . .
H12A H 0.5150 0.4190 0.4534 0.076 Uiso 1 1 calc R . .
C13 C 0.4420(9) 0.3580(7) 0.3589(7) 0.074(3) Uani 1 1 d . . .
H13A H 0.3913 0.3211 0.3727 0.088 Uiso 1 1 calc R . .
C14 C 0.4410(10) 0.3535(7) 0.2900(6) 0.080(3) Uani 1 1 d . . .
H14A H 0.3887 0.3147 0.2572 0.096 Uiso 1 1 calc R . .
C15 C 0.5177(11) 0.4067(7) 0.2707(6) 0.082(4) Uani 1 1 d . . .
H15A H 0.5175 0.4040 0.2242 0.098 Uiso 1 1 calc R . .
C16 C 0.5958(10) 0.4648(6) 0.3188(5) 0.069(3) Uani 1 1 d . . .
H16A H 0.6489 0.4997 0.3043 0.083 Uiso 1 1 calc R . .
C17 C 1.1446(8) 0.7117(5) 0.5757(5) 0.048(2) Uani 1 1 d . . .
C18 C 1.1870(8) 0.7301(5) 0.5172(4) 0.041(2) Uani 1 1 d . . .
C19 C 1.0908(8) 0.7397(5) 0.4841(5) 0.049(2) Uani 1 1 d . . .
H19A H 1.0903 0.7516 0.4427 0.059 Uiso 1 1 calc R . .
C20 C 1.2036(9) 0.6892(6) 0.6303(5) 0.060(3) Uani 1 1 d . . .
H20A H 1.2691 0.6669 0.6114 0.072 Uiso 1 1 calc R . .
H20B H 1.1497 0.6482 0.6409 0.072 Uiso 1 1 calc R . .
C21 C 1.2474(9) 0.7530(6) 0.6973(5) 0.060(3) Uani 1 1 d . . .
C22 C 1.2624(13) 0.8304(7) 0.7023(6) 0.098(4) Uani 1 1 d . . .
H22A H 1.2393 0.8464 0.6654 0.117 Uiso 1 1 calc R . .
C23 C 1.3136(17) 0.8846(9) 0.7646(11) 0.145(7) Uani 1 1 d . . .
H23A H 1.3262 0.9373 0.7679 0.174 Uiso 1 1 calc R . .
C24 C 1.3451(19) 0.8654(15) 0.8191(10) 0.162(10) Uani 1 1 d . . .
H24A H 1.3814 0.9031 0.8594 0.195 Uiso 1 1 calc R . .
C25 C 1.323(2) 0.7901(16) 0.8142(10) 0.189(11) Uani 1 1 d . . .
H25A H 1.3398 0.7753 0.8529 0.227 Uiso 1 1 calc R . .
C26 C 1.2765(15) 0.7339(9) 0.7543(7) 0.121(6) Uani 1 1 d . . .
H26A H 1.2645 0.6816 0.7524 0.145 Uiso 1 1 calc R . .
C27 C 1.3049(8) 0.7363(5) 0.4946(5) 0.052(2) Uani 1 1 d . . .
C28 C 1.4022(10) 0.7612(7) 0.5414(6) 0.083(4) Uani 1 1 d . . .
H28A H 1.3937 0.7758 0.5885 0.099 Uiso 1 1 calc R . .
C29 C 1.5138(10) 0.7647(8) 0.5182(7) 0.091(4) Uani 1 1 d . . .
H29A H 1.5790 0.7782 0.5497 0.109 Uiso 1 1 calc R . .
C30 C 1.5262(11) 0.7479(7) 0.4482(7) 0.079(3) Uani 1 1 d . . .
H30A H 1.6001 0.7541 0.4328 0.095 Uiso 1 1 calc R . .
C31 C 1.4329(12) 0.7227(7) 0.4028(7) 0.086(4) Uani 1 1 d . . .
H31A H 1.4423 0.7083 0.3557 0.104 Uiso 1 1 calc R . .
C32 C 1.3211(10) 0.7177(6) 0.4247(5) 0.067(3) Uani 1 1 d . . .
H32A H 1.2569 0.7018 0.3923 0.081 Uiso 1 1 calc R . .
C33 C 0.7633(9) 0.8557(5) 0.6539(5) 0.058(3) Uani 1 1 d . . .
C34 C 0.7777(9) 0.9072(5) 0.6156(5) 0.057(3) Uani 1 1 d . . .
C35 C 0.8197(8) 0.8685(5) 0.5545(5) 0.059(3) Uani 1 1 d . . .
H35A H 0.8388 0.8884 0.5183 0.071 Uiso 1 1 calc R . .
C36 C 0.7138(9) 0.8645(6) 0.7229(5) 0.067(3) Uani 1 1 d . . .
H36A H 0.6454 0.8237 0.7167 0.081 Uiso 1 1 calc R . .
H36B H 0.6887 0.9142 0.7376 0.081 Uiso 1 1 calc R . .
C37 C 0.7962(12) 0.8606(6) 0.7800(5) 0.067(3) Uani 1 1 d . . .
C38 C 0.7479(11) 0.8398(6) 0.8363(6) 0.076(3) Uani 1 1 d . . .
H38A H 0.6676 0.8273 0.8365 0.091 Uiso 1 1 calc R . .
C39 C 0.8178(18) 0.8379(8) 0.8903(7) 0.106(5) Uani 1 1 d . . .
H39A H 0.7843 0.8240 0.9269 0.127 Uiso 1 1 calc R . .
C40 C 0.9348(16) 0.8558(8) 0.8916(8) 0.103(5) Uani 1 1 d . . .
H40A H 0.9815 0.8557 0.9294 0.124 Uiso 1 1 calc R . .
C41 C 0.9854(13) 0.8744(7) 0.8357(8) 0.098(4) Uani 1 1 d . . .
H41A H 1.0659 0.8846 0.8356 0.118 Uiso 1 1 calc R . .
C42 C 0.9179(11) 0.8778(6) 0.7817(7) 0.078(3) Uani 1 1 d . . .
H42A H 0.9526 0.8915 0.7454 0.094 Uiso 1 1 calc R . .
C43 C 0.7533(11) 0.9875(7) 0.6347(6) 0.068(3) Uani 1 1 d . . .
C44 C 0.8359(16) 1.0498(8) 0.6418(9) 0.135(6) Uani 1 1 d . . .
H44A H 0.9111 1.0425 0.6328 0.162 Uiso 1 1 calc R . .
C45 C 0.8153(19) 1.1261(9) 0.6623(11) 0.158(8) Uani 1 1 d . . .
H45A H 0.8773 1.1682 0.6707 0.190 Uiso 1 1 calc R . .
C46 C 0.711(2) 1.1383(10) 0.6694(8) 0.124(6) Uani 1 1 d . . .
H46A H 0.6976 1.1889 0.6791 0.148 Uiso 1 1 calc R . .
C47 C 0.6185(18) 1.0766(11) 0.6627(9) 0.150(7) Uani 1 1 d . . .
H47A H 0.5435 1.0856 0.6696 0.180 Uiso 1 1 calc R . .
C48 C 0.6414(14) 0.9991(9) 0.6451(9) 0.128(6) Uani 1 1 d . . .
H48A H 0.5812 0.9568 0.6406 0.154 Uiso 1 1 calc R . .
C1' C 1.1761(9) 0.6932(5) 0.1265(5) 0.048(2) Uani 1 1 d . . .
C2' C 1.2166(8) 0.6700(5) 0.1820(5) 0.047(2) Uani 1 1 d . . .
C3' C 1.1135(8) 0.6511(5) 0.2113(5) 0.046(2) Uani 1 1 d . . .
H3'A H 1.1086 0.6327 0.2494 0.055 Uiso 1 1 calc R . .
C4' C 1.2423(9) 0.7211(6) 0.0729(5) 0.062(3) Uani 1 1 d . . .
H4'A H 1.3249 0.7248 0.0833 0.074 Uiso 1 1 calc R . .
H4'B H 1.2193 0.6827 0.0278 0.074 Uiso 1 1 calc R . .
C5' C 1.2219(8) 0.7992(6) 0.0699(5) 0.054(2) Uani 1 1 d . . .
C6' C 1.2011(10) 0.8549(6) 0.1268(6) 0.073(3) Uani 1 1 d . . .
H6'A H 1.2000 0.8453 0.1693 0.088 Uiso 1 1 calc R . .
C7' C 1.1822(12) 0.9244(8) 0.1222(8) 0.098(4) Uani 1 1 d . . .
H7'A H 1.1685 0.9621 0.1617 0.118 Uiso 1 1 calc R . .
C8' C 1.1829(13) 0.9398(9) 0.0586(12) 0.123(6) Uani 1 1 d . . .
H8'A H 1.1686 0.9873 0.0556 0.148 Uiso 1 1 calc R . .
C9' C 1.2047(12) 0.8850(9) 0.0014(9) 0.108(5) Uani 1 1 d . . .
H9'A H 1.2072 0.8946 -0.0410 0.129 Uiso 1 1 calc R . .
C10' C 1.2229(9) 0.8162(7) 0.0074(6) 0.072(3) Uani 1 1 d . . .
H10B H 1.2367 0.7784 -0.0320 0.086 Uiso 1 1 calc R . .
C11' C 1.3362(8) 0.6633(5) 0.2017(4) 0.045(2) Uani 1 1 d . . .
C12' C 1.4297(9) 0.7209(6) 0.2041(5) 0.058(3) Uani 1 1 d . . .
H12B H 1.4179 0.7654 0.1938 0.069 Uiso 1 1 calc R . .
C13' C 1.5427(9) 0.7143(7) 0.2218(5) 0.068(3) Uani 1 1 d . . .
H13B H 1.6055 0.7539 0.2231 0.082 Uiso 1 1 calc R . .
C14' C 1.5595(10) 0.6489(7) 0.2371(5) 0.069(3) Uani 1 1 d . . .
H14B H 1.6341 0.6431 0.2486 0.083 Uiso 1 1 calc R . .
C15' C 1.4643(11) 0.5915(7) 0.2354(6) 0.075(3) Uani 1 1 d . . .
H15B H 1.4752 0.5473 0.2467 0.090 Uiso 1 1 calc R . .
C16' C 1.3547(9) 0.5984(5) 0.2175(5) 0.054(2) Uani 1 1 d . . .
H16B H 1.2920 0.5586 0.2161 0.064 Uiso 1 1 calc R . .
C17' C 0.7474(8) 0.5394(5) 0.0265(5) 0.052(2) Uani 1 1 d . . .
C18' C 0.6901(8) 0.4934(5) 0.0653(5) 0.048(2) Uani 1 1 d . . .
C19' C 0.7404(8) 0.5347(5) 0.1332(5) 0.048(2) Uani 1 1 d . . .
H19B H 0.7233 0.5198 0.1723 0.057 Uiso 1 1 calc R . .
C20' C 0.7334(9) 0.5227(6) -0.0507(5) 0.066(3) Uani 1 1 d . . .
H20C H 0.7253 0.4669 -0.0724 0.079 Uiso 1 1 calc R . .
H20D H 0.6617 0.5372 -0.0627 0.079 Uiso 1 1 calc R . .
C21' C 0.8308(10) 0.5638(6) -0.0807(5) 0.056(3) Uani 1 1 d . . .
C22' C 0.9392(12) 0.5491(7) -0.0751(6) 0.078(3) Uani 1 1 d . . .
H22B H 0.9519 0.5123 -0.0538 0.094 Uiso 1 1 calc R . .
C23' C 1.0322(12) 0.5879(10) -0.1006(8) 0.107(5) Uani 1 1 d . . .
H23B H 1.1072 0.5795 -0.0944 0.129 Uiso 1 1 calc R . .
C24' C 1.0105(19) 0.6391(11) -0.1351(8) 0.128(8) Uani 1 1 d . . .
H24B H 1.0711 0.6646 -0.1535 0.153 Uiso 1 1 calc R . .
C25' C 0.9021(17) 0.6527(7) -0.1425(6) 0.099(5) Uani 1 1 d . . .
H25B H 0.8881 0.6871 -0.1662 0.119 Uiso 1 1 calc R . .
C26' C 0.8136(11) 0.6157(6) -0.1153(5) 0.070(3) Uani 1 1 d . . .
H26B H 0.7394 0.6259 -0.1202 0.084 Uiso 1 1 calc R . .
C27' C 0.6037(8) 0.4198(5) 0.0435(5) 0.048(2) Uani 1 1 d . . .
C28' C 0.5247(9) 0.4006(6) -0.0158(5) 0.062(3) Uani 1 1 d . . .
H28B H 0.5278 0.4345 -0.0422 0.075 Uiso 1 1 calc R . .
C29' C 0.4446(9) 0.3334(6) -0.0344(6) 0.066(3) Uani 1 1 d . . .
H29B H 0.3951 0.3210 -0.0744 0.080 Uiso 1 1 calc R . .
C30' C 0.4348(10) 0.2834(6) 0.0043(7) 0.074(3) Uani 1 1 d . . .
H30B H 0.3778 0.2381 -0.0085 0.089 Uiso 1 1 calc R . .
C31' C 0.5103(12) 0.3006(7) 0.0625(7) 0.087(4) Uani 1 1 d . . .
H31B H 0.5050 0.2668 0.0890 0.104 Uiso 1 1 calc R . .
C32' C 0.5935(9) 0.3682(6) 0.0812(6) 0.070(3) Uani 1 1 d . . .
H32B H 0.6443 0.3792 0.1204 0.083 Uiso 1 1 calc R . .
C33' C 0.8499(8) 0.8518(5) 0.2090(5) 0.053(2) Uani 1 1 d . . .
C34' C 0.8332(8) 0.8547(5) 0.2777(5) 0.054(2) Uani 1 1 d . . .
C35' C 0.8458(7) 0.7811(5) 0.2797(5) 0.049(2) Uani 1 1 d . . .
H35B H 0.8423 0.7644 0.3187 0.059 Uiso 1 1 calc R . .
C36' C 0.8476(9) 0.9142(6) 0.1743(6) 0.064(3) Uani 1 1 d . . .
H36C H 0.8704 0.9646 0.2093 0.077 Uiso 1 1 calc R . .
H36D H 0.9066 0.9102 0.1417 0.077 Uiso 1 1 calc R . .
C37' C 0.7378(9) 0.9135(5) 0.1373(5) 0.053(3) Uani 1 1 d . . .
C38' C 0.7366(12) 0.9307(6) 0.0748(7) 0.079(3) Uani 1 1 d . . .
H38B H 0.8062 0.9395 0.0551 0.094 Uiso 1 1 calc R . .
C39' C 0.6354(17) 0.9348(7) 0.0417(8) 0.105(5) Uani 1 1 d . . .
H39B H 0.6367 0.9467 0.0003 0.126 Uiso 1 1 calc R . .
C40' C 0.5327(15) 0.9214(8) 0.0701(11) 0.123(7) Uani 1 1 d . . .
H40B H 0.4635 0.9244 0.0484 0.148 Uiso 1 1 calc R . .
C41' C 0.5329(12) 0.9040(8) 0.1289(10) 0.112(5) Uani 1 1 d . . .
H41B H 0.4622 0.8935 0.1471 0.134 Uiso 1 1 calc R . .
C42' C 0.6321(11) 0.9007(6) 0.1642(7) 0.075(3) Uani 1 1 d . . .
H42B H 0.6284 0.8898 0.2061 0.090 Uiso 1 1 calc R . .
C43' C 0.8053(10) 0.9183(6) 0.3349(5) 0.065(3) Uani 1 1 d . . .
C44' C 0.8655(12) 0.9943(7) 0.3512(6) 0.094(4) Uani 1 1 d . . .
H44B H 0.9239 1.0072 0.3243 0.113 Uiso 1 1 calc R . .
C45' C 0.8395(18) 1.0517(8) 0.4072(8) 0.129(6) Uani 1 1 d . . .
H45B H 0.8822 1.1024 0.4184 0.154 Uiso 1 1 calc R . .
C46' C 0.753(2) 1.0349(11) 0.4460(9) 0.142(8) Uani 1 1 d . . .
H46B H 0.7365 1.0743 0.4833 0.171 Uiso 1 1 calc R . .
C47' C 0.6874(15) 0.9598(10) 0.4310(7) 0.124(6) Uani 1 1 d . . .
H47B H 0.6258 0.9485 0.4564 0.148 Uiso 1 1 calc R . .
C48' C 0.7185(13) 0.9013(8) 0.3755(6) 0.099(4) Uani 1 1 d . . .
H48B H 0.6793 0.8499 0.3660 0.119 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Tl1 N1 71.2(2) . . ?
N3 Tl1 N5 78.3(2) . . ?
N1 Tl1 N5 73.6(2) . . ?
N1' Tl2 N5' 72.4(2) . . ?
N1' Tl2 N3' 69.6(2) . . ?
N5' Tl2 N3' 76.8(2) . . ?
C1 N1 N2 107.8(7) . . ?
C1 N1 Tl1 133.1(6) . . ?
N2 N1 Tl1 117.8(5) . . ?
C3 N2 N1 108.5(7) . . ?
C3 N2 B1 126.1(8) . . ?
N1 N2 B1 125.0(7) . . ?
C17 N3 N4 107.2(7) . . ?
C17 N3 Tl1 131.0(6) . . ?
N4 N3 Tl1 121.7(5) . . ?
C19 N4 N3 107.2(7) . . ?
C19 N4 B1 130.3(8) . . ?
N3 N4 B1 122.5(7) . . ?
C33 N5 N6 105.8(7) . . ?
C33 N5 Tl1 131.5(6) . . ?
N6 N5 Tl1 115.9(5) . . ?
C35 N6 N5 110.4(7) . . ?
C35 N6 B1 126.6(8) . . ?
N5 N6 B1 123.0(7) . . ?
C1' N1' N2' 106.5(7) . . ?
C1' N1' Tl2 129.6(6) . . ?
N2' N1' Tl2 123.8(5) . . ?
C3' N2' N1' 109.5(7) . . ?
C3' N2' B1' 127.8(8) . . ?
N1' N2' B1' 122.5(7) . . ?
C17' N3' N4' 106.2(7) . . ?
C17' N3' Tl2 132.5(6) . . ?
N4' N3' Tl2 119.9(5) . . ?
C19' N4' N3' 110.2(7) . . ?
C19' N4' B1' 126.2(7) . . ?
N3' N4' B1' 123.4(7) . . ?
C33' N5' N6' 106.1(7) . . ?
C33' N5' Tl2 130.8(6) . . ?
N6' N5' Tl2 122.5(5) . . ?
N5' N6' C35' 109.9(7) . . ?
N5' N6' B1' 122.5(7) . . ?
C35' N6' B1' 126.9(8) . . ?
N2 B1 N6 112.3(8) . . ?
N2 B1 N4 109.8(7) . . ?
N6 B1 N4 109.6(8) . . ?
N2' B1' N6' 109.4(7) . . ?
N2' B1' N4' 109.4(7) . . ?
N6' B1' N4' 111.5(8) . . ?
N1 C1 C2 110.4(8) . . ?
N1 C1 C4 121.4(8) . . ?
C2 C1 C4 128.2(8) . . ?
C3 C2 C1 103.2(8) . . ?
C3 C2 C11 125.7(9) . . ?
C1 C2 C11 131.2(8) . . ?
N2 C3 C2 110.0(8) . . ?
C1 C4 C5 114.3(8) . . ?
C6 C5 C10 117.0(9) . . ?
C6 C5 C4 122.1(9) . . ?
C10 C5 C4 120.9(9) . . ?
C7 C6 C5 120.9(10) . . ?
C6 C7 C8 121.1(10) . . ?
C7 C8 C9 118.5(11) . . ?
C10 C9 C8 120.1(11) . . ?
C9 C10 C5 122.3(10) . . ?
C12 C11 C16 116.8(9) . . ?
C12 C11 C2 122.0(9) . . ?
C16 C11 C2 121.2(9) . . ?
C13 C12 C11 122.0(10) . . ?
C12 C13 C14 120.2(11) . . ?
C15 C14 C13 119.1(11) . . ?
C14 C15 C16 121.0(11) . . ?
C15 C16 C11 120.9(10) . . ?
N3 C17 C18 110.5(8) . . ?
N3 C17 C20 118.6(8) . . ?
C18 C17 C20 130.7(9) . . ?
C19 C18 C17 103.5(8) . . ?
C19 C18 C27 126.7(8) . . ?
C17 C18 C27 129.8(9) . . ?
N4 C19 C18 111.4(8) . . ?
C17 C20 C21 116.9(8) . . ?
C26 C21 C22 118.2(12) . . ?
C26 C21 C20 119.6(11) . . ?
C22 C21 C20 122.1(9) . . ?
C21 C22 C23 117.6(14) . . ?
C24 C23 C22 123.7(18) . . ?
C23 C24 C25 117(2) . . ?
C24 C25 C26 122(2) . . ?
C21 C26 C25 120.9(16) . . ?
C28 C27 C32 118.2(10) . . ?
C28 C27 C18 121.7(9) . . ?
C32 C27 C18 120.2(9) . . ?
C27 C28 C29 120.4(11) . . ?
C30 C29 C28 119.5(11) . . ?
C31 C30 C29 120.3(11) . . ?
C30 C31 C32 120.9(11) . . ?
C27 C32 C31 120.5(11) . . ?
N5 C33 C34 110.4(8) . . ?
N5 C33 C36 120.1(9) . . ?
C34 C33 C36 129.4(9) . . ?
C33 C34 C35 105.9(8) . . ?
C33 C34 C43 127.7(9) . . ?
C35 C34 C43 126.4(9) . . ?
N6 C35 C34 107.4(8) . . ?
C33 C36 C37 115.2(9) . . ?
C42 C37 C38 117.4(11) . . ?
C42 C37 C36 124.5(11) . . ?
C38 C37 C36 118.1(11) . . ?
C39 C38 C37 120.8(13) . . ?
C40 C39 C38 121.1(14) . . ?
C39 C40 C41 119.5(14) . . ?
C42 C41 C40 120.6(14) . . ?
C41 C42 C37 120.6(13) . . ?
C44 C43 C48 117.8(13) . . ?
C44 C43 C34 122.3(12) . . ?
C48 C43 C34 120.0(12) . . ?
C43 C44 C45 123.0(17) . . ?
C46 C45 C44 120.3(19) . . ?
C45 C46 C47 120.7(17) . . ?
C46 C47 C48 118.4(17) . . ?
C43 C48 C47 119.6(16) . . ?
N1' C1' C2' 111.6(8) . . ?
N1' C1' C4' 118.3(8) . . ?
C2' C1' C4' 130.1(9) . . ?
C3' C2' C1' 101.9(8) . . ?
C3' C2' C11' 128.9(8) . . ?
C1' C2' C11' 129.1(9) . . ?
N2' C3' C2' 110.5(8) . . ?
C5' C4' C1' 113.2(8) . . ?
C6' C5' C10' 117.7(10) . . ?
C6' C5' C4' 121.9(9) . . ?
C10' C5' C4' 120.3(9) . . ?
C7' C6' C5' 120.4(12) . . ?
C6' C7' C8' 120.7(13) . . ?
C9' C8' C7' 119.4(14) . . ?
C10' C9' C8' 118.7(15) . . ?
C9' C10' C5' 123.0(13) . . ?
C12' C11' C16' 118.7(9) . . ?
C12' C11' C2' 121.2(8) . . ?
C16' C11' C2' 120.0(8) . . ?
C11' C12' C13' 121.4(9) . . ?
C14' C13' C12' 119.0(10) . . ?
C13' C14' C15' 119.1(11) . . ?
C16' C15' C14' 121.2(10) . . ?
C15' C16' C11' 120.5(9) . . ?
N3' C17' C18' 111.9(8) . . ?
N3' C17' C20' 121.2(8) . . ?
C18' C17' C20' 126.9(9) . . ?
C19' C18' C17' 102.0(8) . . ?
C19' C18' C27' 126.9(8) . . ?
C17' C18' C27' 131.0(9) . . ?
N4' C19' C18' 109.7(8) . . ?
C21' C20' C17' 115.4(8) . . ?
C22' C21' C26' 118.1(11) . . ?
C22' C21' C20' 119.9(10) . . ?
C26' C21' C20' 122.0(11) . . ?
C21' C22' C23' 121.3(13) . . ?
C24' C23' C22' 118.4(15) . . ?
C25' C24' C23' 120.8(16) . . ?
C24' C25' C26' 119.6(15) . . ?
C25' C26' C21' 121.8(13) . . ?
C32' C27' C28' 117.1(9) . . ?
C32' C27' C18' 121.5(9) . . ?
C28' C27' C18' 121.4(9) . . ?
C29' C28' C27' 120.6(10) . . ?
C28' C29' C30' 121.4(11) . . ?
C29' C30' C31' 119.3(11) . . ?
C30' C31' C32' 119.8(11) . . ?
C27' C32' C31' 121.8(11) . . ?
N5' C33' C34' 111.4(8) . . ?
N5' C33' C36' 119.2(9) . . ?
C34' C33' C36' 129.3(9) . . ?
C35' C34' C33' 103.5(8) . . ?
C35' C34' C43' 126.9(9) . . ?
C33' C34' C43' 129.6(9) . . ?
N6' C35' C34' 108.9(8) . . ?
C37' C36' C33' 117.8(8) . . ?
C42' C37' C38' 116.9(10) . . ?
C42' C37' C36' 122.0(10) . . ?
C38' C37' C36' 121.0(10) . . ?
C39' C38' C37' 121.7(13) . . ?
C40' C39' C38' 119.5(14) . . ?
C41' C40' C39' 119.2(15) . . ?
C40' C41' C42' 123.2(15) . . ?
C41' C42' C37' 119.5(12) . . ?
C48' C43' C44' 118.3(10) . . ?
C48' C43' C34' 119.3(10) . . ?
C44' C43' C34' 122.4(11) . . ?
C45' C44' C43' 120.5(15) . . ?
C46' C45' C44' 120.8(16) . . ?
C45' C46' C47' 121.2(15) . . ?
C46' C47' C48' 117.2(16) . . ?
C43' C48' C47' 121.9(14) . . ?
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
Tl1 N3 2.583(7) . ?
Tl1 N1 2.632(8) . ?
Tl1 N5 2.712(8) . ?
Tl2 N1' 2.574(7) . ?
Tl2 N5' 2.619(7) . ?
Tl2 N3' 2.647(7) . ?
N1 C1 1.323(11) . ?
N1 N2 1.370(9) . ?
N2 C3 1.344(11) . ?
N2 B1 1.533(12) . ?
N3 C17 1.339(11) . ?
N3 N4 1.377(9) . ?
N4 C19 1.354(11) . ?
N4 B1 1.549(13) . ?
N5 C33 1.349(11) . ?
N5 N6 1.371(10) . ?
N6 C35 1.347(10) . ?
N6 B1 1.547(12) . ?
N1' C1' 1.341(11) . ?
N1' N2' 1.357(9) . ?
N2' C3' 1.333(11) . ?
N2' B1' 1.536(13) . ?
N3' C17' 1.338(11) . ?
N3' N4' 1.363(9) . ?
N4' C19' 1.335(10) . ?
N4' B1' 1.545(13) . ?
N5' C33' 1.347(11) . ?
N5' N6' 1.357(9) . ?
N6' C35' 1.357(10) . ?
N6' B1' 1.550(12) . ?
C1 C2 1.423(12) . ?
C1 C4 1.486(12) . ?
C2 C3 1.388(11) . ?
C2 C11 1.458(12) . ?
C4 C5 1.509(13) . ?
C5 C6 1.383(12) . ?
C5 C10 1.400(13) . ?
C6 C7 1.366(14) . ?
C7 C8 1.373(15) . ?
C8 C9 1.393(16) . ?
C9 C10 1.338(15) . ?
C11 C12 1.390(13) . ?
C11 C16 1.390(13) . ?
C12 C13 1.364(14) . ?
C13 C14 1.378(16) . ?
C14 C15 1.358(15) . ?
C15 C16 1.381(14) . ?
C17 C18 1.409(12) . ?
C17 C20 1.485(13) . ?
C18 C19 1.360(12) . ?
C18 C27 1.467(13) . ?
C20 C21 1.512(13) . ?
C21 C26 1.355(15) . ?
C21 C22 1.367(14) . ?
C22 C23 1.394(19) . ?
C23 C24 1.32(2) . ?
C24 C25 1.33(3) . ?
C25 C26 1.36(2) . ?
C27 C28 1.380(14) . ?
C27 C32 1.386(13) . ?
C28 C29 1.401(15) . ?
C29 C30 1.382(16) . ?
C30 C31 1.330(15) . ?
C31 C32 1.394(15) . ?
C33 C34 1.381(13) . ?
C33 C36 1.509(13) . ?
C34 C35 1.387(13) . ?
C34 C43 1.486(13) . ?
C36 C37 1.512(15) . ?
C37 C42 1.403(15) . ?
C37 C38 1.412(15) . ?
C38 C39 1.361(17) . ?
C39 C40 1.351(19) . ?
C40 C41 1.399(19) . ?
C41 C42 1.355(16) . ?
C43 C44 1.327(17) . ?
C43 C48 1.378(17) . ?
C44 C45 1.399(19) . ?
C45 C46 1.28(2) . ?
C46 C47 1.39(2) . ?
C47 C48 1.432(19) . ?
C1' C2' 1.413(12) . ?
C1' C4' 1.514(12) . ?
C2' C3' 1.398(12) . ?
C2' C11' 1.483(13) . ?
C4' C5' 1.508(12) . ?
C5' C6' 1.357(14) . ?
C5' C10' 1.393(13) . ?
C6' C7' 1.357(16) . ?
C7' C8' 1.40(2) . ?
C8' C9' 1.36(2) . ?
C9' C10' 1.351(15) . ?
C11' C12' 1.367(12) . ?
C11' C16' 1.369(12) . ?
C12' C13' 1.397(14) . ?
C13' C14' 1.366(14) . ?
C14' C15' 1.382(15) . ?
C15' C16' 1.361(14) . ?
C17' C18' 1.416(12) . ?
C17' C20' 1.506(12) . ?
C18' C19' 1.411(12) . ?
C18' C27' 1.473(12) . ?
C20' C21' 1.500(13) . ?
C21' C22' 1.353(15) . ?
C21' C26' 1.375(13) . ?
C22' C23' 1.392(18) . ?
C23' C24' 1.38(2) . ?
C24' C25' 1.35(2) . ?
C25' C26' 1.359(17) . ?
C27' C32' 1.372(13) . ?
C27' C28' 1.413(13) . ?
C28' C29' 1.351(13) . ?
C29' C30' 1.364(15) . ?
C30' C31' 1.377(16) . ?
C31' C32' 1.376(15) . ?
C33' C34' 1.402(13) . ?
C33' C36' 1.512(12) . ?
C34' C35' 1.391(12) . ?
C34' C43' 1.472(12) . ?
C36' C37' 1.467(14) . ?
C37' C42' 1.380(14) . ?
C37' C38' 1.395(14) . ?
C38' C39' 1.370(17) . ?
C39' C40' 1.37(2) . ?
C40' C41' 1.32(2) . ?
C41' C42' 1.368(17) . ?
C43' C48' 1.379(16) . ?
C43' C44' 1.381(15) . ?
C44' C45' 1.385(18) . ?
C45' C46' 1.35(2) . ?
C46' C47' 1.39(2) . ?
C47' C48' 1.414(16) . ?
