#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004307.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_7004307
loop_
_publ_author_name
'Braunschweig, Holger'
'Green, Helen'
'Radacki, Krzysztof'
'Uttinger, Katharina'
_publ_section_title
;
 Synthesis of η1-borazine complexes of palladium and platinum
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3531
_journal_page_last               3534
_journal_paper_doi               10.1039/b805298k
_journal_year                    2008
_chemical_formula_moiety         'C36 H69 B3 Br3 N3 P2 Pt, 2(C6 H6)'
_chemical_formula_sum            'C48 H81 B3 Br3 N3 P2 Pt'
_chemical_formula_weight         1229.35
_chemical_name_common
;
?
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8266(4)
_cell_length_b                   19.4055(4)
_cell_length_c                   16.4789(4)
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.64
_cell_measurement_theta_min      2.47
_cell_volume                     5380.8(2)
_computing_cell_refinement       'Saint+ ver. 7.12A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 1.0-27 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.12A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            107212
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.929
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                8346
_reflns_number_total             8723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805298k.txt
_cod_data_source_block           kr266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               7004307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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
Pt1 Pt 0.5000 0.211850(4) 0.09620(8) 0.00958(2) Uani 1 2 d S . .
Br1 Br 0.5000 0.306689(13) -0.01664(8) 0.01778(5) Uani 1 2 d S . .
B1 B 0.5000 0.13779(13) 0.18160(18) 0.0132(5) Uani 1 2 d S . .
N1 N 0.5000 0.06389(10) 0.16344(14) 0.0138(4) Uani 1 2 d S . .
H1 H 0.5000 0.0515 0.1121 0.017 Uiso 1 2 calc SR . .
B2 B 0.5000 0.01141(14) 0.22236(17) 0.0149(5) Uani 1 2 d S . .
N2 N 0.5000 0.02964(10) 0.30545(14) 0.0169(4) Uani 1 2 d S . .
H2 H 0.5000 -0.0028 0.3428 0.020 Uiso 1 2 calc SR . .
B3 B 0.5000 0.10006(14) 0.32903(18) 0.0150(5) Uani 1 2 d S . .
N3 N 0.5000 0.15122(10) 0.26890(13) 0.0130(4) Uani 1 2 d S . .
H3 H 0.5000 0.1945 0.2849 0.016 Uiso 1 2 calc SR . .
Br2 Br 0.5000 0.123482(14) 0.44386(8) 0.02276(6) Uani 1 2 d S . .
Br3 Br 0.5000 -0.084574(12) 0.18963(8) 0.02349(6) Uani 1 2 d S . .
P1 P 0.36221(2) 0.208183(16) 0.09452(9) 0.00984(7) Uani 1 1 d . . .
C1 C 0.31453(10) 0.16276(8) 0.18163(13) 0.0115(3) Uani 1 1 d . . .
H1a H 0.3498 0.1225 0.1934 0.014 Uiso 1 1 calc R . .
C2 C 0.23091(9) 0.13193(8) 0.17042(13) 0.0141(3) Uani 1 1 d . . .
H2A H 0.1916 0.1695 0.1637 0.017 Uiso 1 1 calc R . .
H2B H 0.2297 0.1029 0.1210 0.017 Uiso 1 1 calc R . .
C3 C 0.20931(9) 0.08832(8) 0.24458(13) 0.0162(3) Uani 1 1 d . . .
H3A H 0.1551 0.0694 0.2375 0.019 Uiso 1 1 calc R . .
H3B H 0.2467 0.0491 0.2487 0.019 Uiso 1 1 calc R . .
C4 C 0.21248(9) 0.13005(9) 0.32258(13) 0.0189(3) Uani 1 1 d . . .
H4A H 0.2013 0.0996 0.3694 0.023 Uiso 1 1 calc R . .
H4B H 0.1711 0.1663 0.3212 0.023 Uiso 1 1 calc R . .
C5 C 0.29446(11) 0.16352(9) 0.33325(12) 0.0169(4) Uani 1 1 d . . .
H5A H 0.2942 0.1930 0.3823 0.020 Uiso 1 1 calc R . .
H5B H 0.3351 0.1272 0.3410 0.020 Uiso 1 1 calc R . .
C6 C 0.31583(11) 0.20685(8) 0.25949(14) 0.0130(4) Uani 1 1 d . . .
H6A H 0.3695 0.2269 0.2669 0.016 Uiso 1 1 calc R . .
H6B H 0.2775 0.2453 0.2541 0.016 Uiso 1 1 calc R . .
C11 C 0.31865(9) 0.29495(7) 0.08404(14) 0.0129(4) Uani 1 1 d . . .
H11a H 0.3352 0.3109 0.0289 0.015 Uiso 1 1 calc R . .
C12 C 0.35506(10) 0.34769(8) 0.14288(13) 0.0156(3) Uani 1 1 d . . .
H12A H 0.3383 0.3369 0.1990 0.019 Uiso 1 1 calc R . .
H12B H 0.4138 0.3449 0.1405 0.019 Uiso 1 1 calc R . .
C13 C 0.32818(11) 0.42081(8) 0.12052(13) 0.0210(4) Uani 1 1 d . . .
H13A H 0.3502 0.4541 0.1602 0.025 Uiso 1 1 calc R . .
H13B H 0.3489 0.4330 0.0662 0.025 Uiso 1 1 calc R . .
C14 C 0.23852(11) 0.42575(9) 0.12019(12) 0.0212(4) Uani 1 1 d . . .
H14A H 0.2226 0.4727 0.1031 0.025 Uiso 1 1 calc R . .
H14B H 0.2184 0.4182 0.1759 0.025 Uiso 1 1 calc R . .
C15 C 0.20071(11) 0.37275(8) 0.06292(13) 0.0198(4) Uani 1 1 d . . .
H15A H 0.1421 0.3757 0.0671 0.024 Uiso 1 1 calc R . .
H15B H 0.2158 0.3835 0.0063 0.024 Uiso 1 1 calc R . .
C16 C 0.22756(9) 0.29979(7) 0.08374(13) 0.0148(4) Uani 1 1 d . . .
H16A H 0.2057 0.2671 0.0434 0.018 Uiso 1 1 calc R . .
H16B H 0.2068 0.2868 0.1378 0.018 Uiso 1 1 calc R . .
C21 C 0.32507(10) 0.15909(9) 0.00635(12) 0.0113(3) Uani 1 1 d . . .
H21a H 0.2662 0.1546 0.0129 0.014 Uiso 1 1 calc R . .
C22 C 0.35996(9) 0.08574(7) 0.00699(12) 0.0136(3) Uani 1 1 d . . .
H22A H 0.4181 0.0880 -0.0016 0.016 Uiso 1 1 calc R . .
H22B H 0.3502 0.0641 0.0605 0.016 Uiso 1 1 calc R . .
C23 C 0.32195(11) 0.04178(8) -0.05975(13) 0.0210(4) Uani 1 1 d . . .
H23A H 0.3467 -0.0045 -0.0602 0.025 Uiso 1 1 calc R . .
H23B H 0.2646 0.0361 -0.0484 0.025 Uiso 1 1 calc R . .
C24 C 0.33279(13) 0.07555(9) -0.14236(14) 0.0265(4) Uani 1 1 d . . .
H24A H 0.3041 0.0483 -0.1838 0.032 Uiso 1 1 calc R . .
H24B H 0.3899 0.0753 -0.1567 0.032 Uiso 1 1 calc R . .
C25 C 0.30219(12) 0.14945(9) -0.14364(13) 0.0204(4) Uani 1 1 d . . .
H25A H 0.2437 0.1493 -0.1369 0.024 Uiso 1 1 calc R . .
H25B H 0.3146 0.1706 -0.1968 0.024 Uiso 1 1 calc R . .
C26 C 0.33983(11) 0.19217(9) -0.07615(13) 0.0160(3) Uani 1 1 d . . .
H26A H 0.3978 0.1960 -0.0857 0.019 Uiso 1 1 calc R . .
H26B H 0.3171 0.2392 -0.0767 0.019 Uiso 1 1 calc R . .
C31 C 0.0000 0.2280(2) 0.1216(3) 0.0653(12) Uani 1 2 d S . .
H31 H 0.0000 0.2736 0.1004 0.078 Uiso 1 2 calc SR . .
C32 C 0.0000 0.21679(16) 0.2045(3) 0.0443(9) Uani 1 2 d S . .
H32 H 0.0000 0.2550 0.2405 0.053 Uiso 1 2 calc SR . .
C33 C 0.0000 0.15223(15) 0.2349(2) 0.0362(7) Uani 1 2 d S . .
H33 H 0.0000 0.1452 0.2920 0.043 Uiso 1 2 calc SR . .
C34 C 0.0000 0.09653(18) 0.1829(3) 0.0494(9) Uani 1 2 d S . .
H34 H 0.0000 0.0510 0.2041 0.059 Uiso 1 2 calc SR . .
C35 C 0.0000 0.1069(2) 0.1004(3) 0.0644(11) Uani 1 2 d S . .
H35 H 0.0000 0.0688 0.0642 0.077 Uiso 1 2 calc SR . .
C36 C 0.0000 0.1727(3) 0.0709(3) 0.0757(13) Uani 1 2 d S . .
H36 H 0.0000 0.1800 0.0139 0.091 Uiso 1 2 calc SR . .
C41 C 0.0481(3) 0.00493(19) 0.39260(14) 0.0341(7) Uani 0.50 1 d PD A -1
H41 H 0.0835 0.0402 0.4098 0.041 Uiso 0.50 1 calc PR A -1
C42 C 0.0779(2) -0.0539(2) 0.3561(2) 0.0373(10) Uani 0.50 1 d PD A -1
H42 H 0.1337 -0.0585 0.3485 0.045 Uiso 0.50 1 calc PR A -1
C43 C 0.0276(2) -0.10630(18) 0.33028(15) 0.0395(10) Uani 0.50 1 d PD A -1
H43 H 0.0482 -0.1466 0.3052 0.047 Uiso 0.50 1 calc PR A -1
C44 C -0.0536(3) -0.0982(2) 0.3421(3) 0.0395(10) Uani 0.50 1 d PD A -1
H44 H -0.0890 -0.1334 0.3249 0.047 Uiso 0.50 1 calc PR A -1
C45 C -0.0836(2) -0.0392(2) 0.3788(4) 0.0373(10) Uani 0.50 1 d PD A -1
H45 H -0.1393 -0.0345 0.3864 0.045 Uiso 0.50 1 calc PR A -1
C46 C -0.0329(3) 0.01275(19) 0.4043(3) 0.0341(7) Uani 0.50 1 d PD A -1
H46 H -0.0534 0.0531 0.4293 0.041 Uiso 0.50 1 calc PR A -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
B1 Pt1 P1 89.223(13) . . ?
B1 Pt1 P1 89.223(13) . 4_655 ?
P1 Pt1 P1 176.226(19) . 4_655 ?
B1 Pt1 Br1 179.10(7) . . ?
P1 Pt1 Br1 90.750(13) . . ?
P1 Pt1 Br1 90.750(13) 4_655 . ?
N3 B1 N1 112.0(2) . . ?
N3 B1 Pt1 124.13(17) . . ?
N1 B1 Pt1 123.82(17) . . ?
B2 N1 B1 124.6(2) . . ?
B2 N1 H1 117.7 . . ?
B1 N1 H1 117.7 . . ?
N1 B2 N2 119.1(2) . . ?
N1 B2 Br3 120.22(18) . . ?
N2 B2 Br3 120.64(18) . . ?
B2 N2 B3 120.4(2) . . ?
B2 N2 H2 119.8 . . ?
B3 N2 H2 119.8 . . ?
N3 B3 N2 119.2(2) . . ?
N3 B3 Br2 121.43(18) . . ?
N2 B3 Br2 119.38(18) . . ?
B3 N3 B1 124.7(2) . . ?
B3 N3 H3 117.7 . . ?
B1 N3 H3 117.7 . . ?
C11 P1 C21 105.24(8) . . ?
C11 P1 C1 109.42(8) . . ?
C21 P1 C1 102.49(6) . . ?
C11 P1 Pt1 111.73(5) . . ?
C21 P1 Pt1 111.31(5) . . ?
C1 P1 Pt1 115.79(5) . . ?
C2 C1 C6 109.17(13) . . ?
C2 C1 P1 118.95(11) . . ?
C6 C1 P1 111.83(11) . . ?
C2 C1 H1A 105.2 . . ?
C6 C1 H1A 105.2 . . ?
P1 C1 H1A 105.2 . . ?
C3 C2 C1 109.63(13) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 111.86(13) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 110.72(13) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 110.78(14) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 110.78(14) . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C16 C11 C12 111.04(13) . . ?
C16 C11 P1 116.93(10) . . ?
C12 C11 P1 112.98(11) . . ?
C16 C11 H11a 104.9 . . ?
C12 C11 H11a 104.9 . . ?
P1 C11 H11a 104.9 . . ?
C13 C12 C11 110.29(13) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 110.71(14) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 111.95(13) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 111.16(14) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 110.69(12) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C26 C21 C22 109.47(13) . . ?
C26 C21 P1 115.45(12) . . ?
C22 C21 P1 110.03(11) . . ?
C26 C21 H21a 107.2 . . ?
C22 C21 H21a 107.2 . . ?
P1 C21 H21a 107.2 . . ?
C23 C22 C21 110.53(13) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 110.64(14) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 112.16(15) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.17(15) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 110.74(15) . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C36 C35 121.3(4) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C42 C41 C46 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C46 C41 H41 119.8 . . ?
C41 C42 C43 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 118.3(3) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C41 C46 C45 118.9(4) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
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
Pt1 B1 2.011(3) . ?
Pt1 P1 2.3199(3) . ?
Pt1 P1 2.3199(3) 4_655 ?
Pt1 Br1 2.6163(2) . ?
B1 N3 1.462(3) . ?
B1 N1 1.465(3) . ?
N1 B2 1.407(3) . ?
N1 H1 0.8800 . ?
B2 N2 1.414(3) . ?
B2 Br3 1.939(3) . ?
N2 B3 1.421(3) . ?
N2 H2 0.8800 . ?
B3 N3 1.403(3) . ?
B3 Br2 1.946(3) . ?
N3 H3 0.8800 . ?
P1 C11 1.8444(13) . ?
P1 C21 1.8463(17) . ?
P1 C1 1.8658(17) . ?
C1 C2 1.540(2) . ?
C1 C6 1.542(2) . ?
C1 H1a 1.0000 . ?
C2 C3 1.530(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.535(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C16 1.536(2) . ?
C11 C12 1.537(2) . ?
C11 H11a 1.0000 . ?
C12 C13 1.534(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.524(2) . ?
C21 C22 1.540(2) . ?
C21 H21a 1.0000 . ?
C22 C23 1.532(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.360(6) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.349(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.3845(17) . ?
C41 C46 1.3852(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.3901(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.3888(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.3888(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.3859(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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
P1 Pt1 B1 N3 -91.719(13) . . . . ?
P1 Pt1 B1 N3 91.720(13) 4_655 . . . ?
P1 Pt1 B1 N1 88.281(13) . . . . ?
P1 Pt1 B1 N1 -88.280(13) 4_655 . . . ?
B1 Pt1 P1 C11 141.09(10) . . . . ?
Br1 Pt1 P1 C11 -39.81(7) . . . . ?
B1 Pt1 P1 C21 -101.57(9) . . . . ?
Br1 Pt1 P1 C21 77.53(6) . . . . ?
B1 Pt1 P1 C1 14.93(9) . . . . ?
Br1 Pt1 P1 C1 -165.97(6) . . . . ?
C11 P1 C1 C2 77.36(13) . . . . ?
C21 P1 C1 C2 -33.95(12) . . . . ?
Pt1 P1 C1 C2 -155.31(10) . . . . ?
C11 P1 C1 C6 -51.38(13) . . . . ?
C21 P1 C1 C6 -162.69(12) . . . . ?
Pt1 P1 C1 C6 75.95(12) . . . . ?
C6 C1 C2 C3 -58.52(16) . . . . ?
P1 C1 C2 C3 171.52(11) . . . . ?
C1 C2 C3 C4 57.82(17) . . . . ?
C2 C3 C4 C5 -55.81(18) . . . . ?
C3 C4 C5 C6 55.24(19) . . . . ?
C4 C5 C6 C1 -57.57(18) . . . . ?
C2 C1 C6 C5 59.27(17) . . . . ?
P1 C1 C6 C5 -167.00(12) . . . . ?
C21 P1 C11 C16 60.18(15) . . . . ?
C1 P1 C11 C16 -49.30(16) . . . . ?
Pt1 P1 C11 C16 -178.88(11) . . . . ?
C21 P1 C11 C12 -169.07(12) . . . . ?
C1 P1 C11 C12 81.45(13) . . . . ?
Pt1 P1 C11 C12 -48.13(13) . . . . ?
C16 C11 C12 C13 -57.04(18) . . . . ?
P1 C11 C12 C13 169.32(12) . . . . ?
C11 C12 C13 C14 56.79(18) . . . . ?
C12 C13 C14 C15 -56.24(18) . . . . ?
C13 C14 C15 C16 55.48(19) . . . . ?
C14 C15 C16 C11 -54.84(19) . . . . ?
C12 C11 C16 C15 56.26(18) . . . . ?
P1 C11 C16 C15 -172.09(12) . . . . ?
C11 P1 C21 C26 53.67(14) . . . . ?
C1 P1 C21 C26 168.07(13) . . . . ?
Pt1 P1 C21 C26 -67.54(13) . . . . ?
C11 P1 C21 C22 178.17(11) . . . . ?
C1 P1 C21 C22 -67.43(12) . . . . ?
Pt1 P1 C21 C22 56.96(12) . . . . ?
C26 C21 C22 C23 -58.99(18) . . . . ?
P1 C21 C22 C23 173.14(12) . . . . ?
C21 C22 C23 C24 56.62(19) . . . . ?
C22 C23 C24 C25 -54.3(2) . . . . ?
C23 C24 C25 C26 54.2(2) . . . . ?
C22 C21 C26 C25 58.76(18) . . . . ?
P1 C21 C26 C25 -176.45(12) . . . . ?
C24 C25 C26 C21 -56.5(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C46 C41 C42 C43 0.00(3) . . . . ?
C41 C42 C43 C44 0.00(3) . . . . ?
C42 C43 C44 C45 -0.01(7) . . . . ?
C43 C44 C45 C46 0.01(9) . . . . ?
C42 C41 C46 C45 0.00(7) . . . . ?
C44 C45 C46 C41 -0.01(9) . . . . ?
