#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050577.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_7050577
loop_
_publ_author_name
'Vedernikov, Andrei N.'
'Huffman, John C.'
'Caulton, Kenneth G.'
_publ_section_title
;
 [2.1.1]-(2,6)-Pyridinophane(L)-controlled alkane C--H bond cleavage:
 (L)PtMe2H+ as a precursor to the geometrically “tense”
 transient (L)PtMe+Electronic supplementary information (ESI)
 available: complete experimental and characterization data. See
 http://www.rsc.org/suppdata/nj/b3/b302055j/.
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              665
_journal_paper_doi               10.1039/b302055j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C115 H82 B2 Cl2 F48 N6 Pt2'
_chemical_formula_weight         2942.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 113.129(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.2410(14)
_cell_length_b                   12.4804(5)
_cell_length_c                   24.5612(9)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.27
_cell_volume                     11061.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  10641
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        27.5204
_diffrn_reflns_theta_max         27.5204
_diffrn_reflns_theta_min         2.04624
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  717
_diffrn_standards_number         8763
_exptl_absorpt_coefficient_mu    2.6995
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.0000000145(14)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.5410
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10641
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹==σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                10641
_reflns_number_total             12755
_reflns_threshold_expression     'Fo²> 2.33σ(Fo²)'
_cod_data_source_file            b302055j.txt
_cod_data_source_block           MSC01121
_cod_original_cell_volume        11061.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050577
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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_disorder_group
_atom_site_disorder_assembly
PT1 PT 0.167495(3) 0.451100(10) 0.289570(5) 0.02694(5) Uani 1 0 .
N2 N 0.15842(7) 0.5657(2) 0.35049(11) 0.0320(10) Uani 1 0 .
C3 C 0.15363(10) 0.5400(4) 0.39983(16) 0.0484(15) Uani 1 0 .
C4 C 0.15090(11) 0.6234(5) 0.43829(17) 0.067(2) Uani 1 0 .
C5 C 0.15274(12) 0.7262(5) 0.4226(2) 0.071(2) Uani 1 0 .
C6 C 0.15635(11) 0.7505(4) 0.3714(2) 0.0604(18) Uani 1 0 .
C7 C 0.15865(9) 0.6705(3) 0.33694(17) 0.0424(14) Uani 1 0 .
C8 C 0.16038(10) 0.6966(3) 0.2752(2) 0.0558(18) Uani 1 0 .
C9 C 0.12708(9) 0.6532(3) 0.22302(16) 0.0392(13) Uani 1 0 .
C10 C 0.10023(11) 0.7182(3) 0.18346(18) 0.0453(15) Uani 1 0 .
C11 C 0.07044(10) 0.6718(3) 0.13868(16) 0.0464(15) Uani 1 0 .
C12 C 0.06799(10) 0.5619(3) 0.13494(15) 0.0427(14) Uani 1 0 .
C13 C 0.09517(9) 0.5008(3) 0.17533(14) 0.0351(12) Uani 1 0 .
N14 N 0.12471(7) 0.5456(2) 0.21891(12) 0.0310(10) Uani 1 0 .
C15 C 0.09336(9) 0.3780(3) 0.17661(16) 0.0467(14) Uani 1 0 .
C16 C 0.08975(9) 0.3370(3) 0.23305(17) 0.0412(14) Uani 1 0 .
C17 C 0.05827(10) 0.2851(3) 0.2294(2) 0.0537(17) Uani 1 0 .
C18 C 0.05628(11) 0.2520(3) 0.2808(2) 0.062(2) Uani 1 0 .
C19 C 0.08415(12) 0.2697(4) 0.3342(2) 0.061(2) Uani 1 0 .
C20 C 0.11599(10) 0.3244(3) 0.33494(17) 0.0492(16) Uani 1 0 .
N21 N 0.11820(7) 0.3583(2) 0.28519(12) 0.0341(10) Uani 1 0 .
C22 C 0.14836(13) 0.3382(5) 0.3901(2) 0.077(2) Uani 1 0 .
C23 C 0.15097(15) 0.4341(5) 0.4227(3) 0.083(3) Uani 1 0 .
C24 C 0.21982(9) 0.4054(3) 0.35152(15) 0.0406(13) Uani 1 0 .
C25 C 0.22266(10) 0.4965(3) 0.31741(16) 0.0411(14) Uani 1 0 .
C26 C 0.24293(10) 0.4884(3) 0.27550(18) 0.0459(15) Uani 1 0 .
C27 C 0.26755(10) 0.3880(3) 0.28920(18) 0.0496(16) Uani 1 0 .
C28 C 0.24740(10) 0.2899(3) 0.29493(17) 0.0457(15) Uani 1 0 .
C29 C 0.23717(10) 0.3010(3) 0.34857(16) 0.0452(14) Uani 1 0 .
B30 B -0.11941(9) 0.9954(3) 0.46722(15) 0.0240(11) Uani 1 0 .
C31 C -0.09323(8) 1.0716(2) 0.52188(13) 0.0227(10) Uani 1 0 .
C32 C -0.08089(8) 1.1720(2) 0.51181(12) 0.0238(10) Uani 1 0 .
C33 C -0.06284(8) 1.2424(2) 0.55702(13) 0.0277(11) Uani 1 0 .
C34 C -0.05624(9) 1.2163(3) 0.61522(14) 0.0333(12) Uani 1 0 .
C35 C -0.06805(10) 1.1185(3) 0.62621(13) 0.0348(12) Uani 1 0 .
C36 C -0.08615(9) 1.0476(2) 0.58105(14) 0.0290(11) Uani 1 0 .
C37 C -0.05036(9) 1.3490(3) 0.54479(15) 0.0370(13) Uani 1 0 .
F38 F -0.06413(7) 1.37568(17) 0.48823(10) 0.0651(11) Uani 1 0 .
F39 F -0.01452(7) 1.3563(2) 0.56213(16) 0.0973(16) Uani 1 0 .
F40 F -0.06036(9) 1.42897(17) 0.57140(13) 0.0787(16) Uani 1 0 .
C41 C -0.06235(15) 1.0884(3) 0.68786(17) 0.062(2) Uani 1 0 .
F42 F -0.04490(6) 1.00006(18) 0.70681(9) 0.0499(9) Uani 1 0 .
F43 F -0.0848(2) 1.1144(6) 0.7054(3) 0.066(3) Uani 0.5 0 .
F44 F -0.02698(17) 1.1517(4) 0.72915(18) 0.064(2) Uani 0.5 0 .
C45 C -0.11052(8) 1.0167(2) 0.40833(13) 0.0246(10) Uani 1 0 .
C46 C -0.13674(8) 1.0341(2) 0.35118(13) 0.0262(10) Uani 1 0 .
C47 C -0.12636(9) 1.0457(2) 0.30297(13) 0.0277(10) Uani 1 0 .
C48 C -0.08965(9) 1.0386(2) 0.31039(13) 0.0288(11) Uani 1 0 .
C49 C -0.06325(8) 1.0186(2) 0.36675(13) 0.0258(10) Uani 1 0 .
C50 C -0.07345(8) 1.0095(2) 0.41417(13) 0.0252(10) Uani 1 0 .
C51 C -0.15581(9) 1.0629(3) 0.24224(14) 0.0346(12) Uani 1 0 .
F52 F -0.18489(8) 1.1148(3) 0.24355(11) 0.1013(15) Uani 1 0 .
F53 F -0.14441(7) 1.1176(2) 0.20744(10) 0.0760(11) Uani 1 0 .
F54 F -0.16942(7) 0.9717(2) 0.21620(9) 0.0674(11) Uani 1 0 .
C55 C -0.02410(9) 1.0002(3) 0.37398(14) 0.0317(12) Uani 1 0 .
F56 F -0.01147(6) 1.07639(19) 0.34819(10) 0.0513(9) Uani 1 0 .
F57 F -0.02059(5) 0.90832(19) 0.34929(10) 0.0531(9) Uani 1 0 .
F58 F -0.00046(5) 0.99605(18) 0.43027(8) 0.0405(7) Uani 1 0 .
C59 C -0.11099(8) 0.8675(2) 0.47923(12) 0.0247(10) Uani 1 0 .
C60 C -0.13713(8) 0.7899(2) 0.44758(13) 0.0267(10) Uani 1 0 .
C61 C -0.12865(8) 0.6818(2) 0.45026(13) 0.0260(10) Uani 1 0 .
C62 C -0.09298(8) 0.6459(2) 0.48373(13) 0.0281(11) Uani 1 0 .
C63 C -0.06661(8) 0.7201(2) 0.51554(13) 0.0267(10) Uani 1 0 .
C64 C -0.07551(8) 0.8284(2) 0.51379(13) 0.0253(10) Uani 1 0 .
C65 C -0.15791(9) 0.6049(3) 0.41423(15) 0.0336(12) Uani 1 0 .
F66 F -0.17068(6) 0.62620(18) 0.35629(9) 0.0507(9) Uani 1 0 .
F67 F -0.14628(6) 0.50382(17) 0.41995(12) 0.0688(11) Uani 1 0 .
F68 F -0.18741(6) 0.60740(19) 0.42783(10) 0.0527(9) Uani 1 0 .
C69 C -0.02822(9) 0.6839(3) 0.55137(15) 0.0356(12) Uani 1 0 .
F70 F -0.00228(5) 0.75552(16) 0.55303(11) 0.0542(9) Uani 1 0 .
F71 F -0.01925(5) 0.59259(15) 0.53222(10) 0.0430(8) Uani 1 0 .
F72 F -0.02273(6) 0.6655(2) 0.60839(9) 0.0603(10) Uani 1 0 .
C73 C -0.16117(8) 1.0287(2) 0.46035(13) 0.0264(10) Uani 1 0 .
C74 C -0.17823(8) 1.1242(2) 0.43268(13) 0.0283(11) Uani 1 0 .
C75 C -0.21098(8) 1.1609(3) 0.43479(13) 0.0311(11) Uani 1 0 .
C76 C -0.22820(8) 1.1046(3) 0.46528(15) 0.0357(12) Uani 1 0 .
C77 C -0.21190(9) 1.0102(3) 0.49359(14) 0.0323(12) Uani 1 0 .
C78 C -0.17934(8) 0.9742(2) 0.49104(14) 0.0293(11) Uani 1 0 .
C79 C -0.22690(9) 1.2643(3) 0.40432(16) 0.0410(13) Uani 1 0 .
F80 F -0.24217(10) 1.2528(2) 0.34657(12) 0.0995(15) Uani 1 0 .
F81 F -0.25528(8) 1.2973(2) 0.41647(16) 0.1029(18) Uani 1 0 .
F82 F -0.20413(7) 1.34062(19) 0.41641(15) 0.0937(14) Uani 1 0 .
C83 C -0.22846(10) 0.9494(3) 0.52929(17) 0.0432(14) Uani 1 0 .
F84 F -0.26381(7) 0.9733(3) 0.51582(13) 0.0883(15) Uani 1 0 .
F85 F -0.22775(9) 0.8456(2) 0.52155(15) 0.0945(18) Uani 1 0 .
F86 F -0.21216(8) 0.9681(2) 0.58581(10) 0.0712(12) Uani 1 0 .
C87 C 0 0.5052(10) 0.25 0.212(12) Uani 1 0 .
CL88 CL 0.05360(10) 0.56004(19) 0.28014(14) 0.0730(13) Uani 0.5 0 .
CL89 CL 0.02439(10) 0.5800(2) 0.24473(16) 0.0844(16) Uani 0.5 0 .
F90 F -0.0611(2) 1.1623(4) 0.7226(2) 0.065(3) Uani 0.5 0 .
F91 F -0.10033(14) 1.0386(5) 0.6836(2) 0.063(2) Uani 0.5 0 .
H1 H 0.1477 0.6074 0.4732 0.0877 Uiso 1 0 .
H2 H 0.1514 0.7842 0.4469 0.0812 Uiso 1 0 .
H3 H 0.1576 0.8238 0.36 0.0714 Uiso 1 0 .
H4 H 0.1614 0.772 0.2699 0.0656 Uiso 1 0 .
H5 H 0.1822 0.6652 0.273 0.0656 Uiso 1 0 .
H6 H 0.1023 0.794 0.1875 0.0587 Uiso 1 0 .
H7 H 0.0518 0.715 0.1107 0.0593 Uiso 1 0 .
H8 H 0.0476 0.5288 0.1047 0.0555 Uiso 1 0 .
H9 H 0.0727 0.3546 0.1432 0.0588 Uiso 1 0 .
H10 H 0.1154 0.3498 0.175 0.0588 Uiso 1 0 .
H11 H 0.0384 0.2727 0.1929 0.0665 Uiso 1 0 .
H12 H 0.0345 0.2156 0.2791 0.0733 Uiso 1 0 .
H13 H 0.0816 0.2429 0.3688 0.0698 Uiso 1 0 .
H14 H 0.1484 0.2782 0.4157 0.0865 Uiso 1 0 .
H15 H 0.17 0.3324 0.3821 0.0865 Uiso 1 0 .
H16 H 0.1713 0.4256 0.4589 0.0941 Uiso 1 0 .
H17 H 0.1286 0.4349 0.4304 0.0941 Uiso 1 0 .
H18 H 0.2234 0.4243 0.391 0.0524 Uiso 1 0 .
H19 H 0.2281 0.5614 0.3395 0.0528 Uiso 1 0 .
H20 H 0.225 0.4838 0.2358 0.0574 Uiso 1 0 .
H21 H 0.2576 0.5502 0.2796 0.0574 Uiso 1 0 .
H22 H 0.2762 0.3778 0.2584 0.0619 Uiso 1 0 .
H23 H 0.2882 0.3988 0.3256 0.0619 Uiso 1 0 .
H24 H 0.2251 0.2825 0.2595 0.0581 Uiso 1 0 .
H25 H 0.2622 0.2284 0.2986 0.0581 Uiso 1 0 .
H26 H 0.259 0.2923 0.3829 0.0574 Uiso 1 0 .
H27 H 0.2201 0.2451 0.3467 0.0574 Uiso 1 0 .
H28 H -0.0851 1.1919 0.4725 0.0367 Uiso 1 0 .
H29 H -0.044 1.2648 0.6463 0.0461 Uiso 1 0 .
H30 H -0.0941 0.9806 0.5901 0.041 Uiso 1 0 .
H31 H -0.1621 1.0382 0.3448 0.0382 Uiso 1 0 .
H32 H -0.0827 1.0476 0.2778 0.0415 Uiso 1 0 .
H33 H -0.0548 0.9983 0.4523 0.0381 Uiso 1 0 .
H34 H -0.1614 0.8124 0.4236 0.039 Uiso 1 0 .
H35 H -0.0869 0.5724 0.4849 0.0407 Uiso 1 0 .
H36 H -0.057 0.8773 0.5368 0.038 Uiso 1 0 .
H37 H -0.167 1.165 0.4116 0.0407 Uiso 1 0 .
H38 H -0.2506 1.1298 0.4667 0.0475 Uiso 1 0 .
H39 H -0.1689 0.9097 0.5107 0.0415 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
PT Pt -2.352 8.388 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
F F 0.014 0.01 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 PT1 N14 84.92(10) . . . no
N2 PT1 N21 90.07(10) . . . no
N2 PT1 C24 93.30(12) . . . no
N2 PT1 C25 91.44(12) . . . no
N14 PT1 N21 82.08(10) . . . no
N14 PT1 C24 159.27(12) . . . no
N14 PT1 C25 118.87(13) . . . no
N21 PT1 C24 118.61(12) . . . no
N21 PT1 C25 159.04(13) . . . no
C24 PT1 C25 40.43(14) . . . no
CL89 CL88 C87 39.8(3) . . . no
CL89 CL88 C87 39.8(3) . . 3_555 no
CL88 CL89 CL89 127.4(3) . . 3_555 no
CL88 CL89 C87 107.6(4) . . . no
CL88 CL89 C87 107.6(4) . . 3_555 no
CL89 CL89 C87 42.6(4) 3_555 . . no
CL89 CL89 C87 42.6(4) 3_555 . 3_555 no
F90 F43 F91 153.1(8) . . . no
F90 F43 C41 68.1(5) . . . no
F91 F43 C41 86.4(6) . . . no
F44 F44 F90 157.1(5) 3_556 . . no
F44 F44 C41 146.8(3) 3_556 . . no
F90 F44 C41 50.3(3) . . . no
F43 F90 F44 135.0(7) . . . no
F43 F90 C41 60.7(5) . . . no
F44 F90 C41 76.7(5) . . . no
F43 F91 C41 47.6(3) . . . no
PT1 N2 C3 125.4(3) . . . no
PT1 N2 C7 116.4(2) . . . no
C3 N2 C7 118.2(3) . . . no
PT1 N14 C9 117.5(2) . . . no
PT1 N14 C13 123.3(2) . . . no
C9 N14 C13 119.0(3) . . . no
PT1 N21 C16 121.8(2) . . . no
PT1 N21 C20 119.5(2) . . . no
C16 N21 C20 118.7(3) . . . no
N2 C3 C4 119.7(4) . . . no
N2 C3 C23 128.6(4) . . . no
C4 C3 C23 111.7(4) . . . no
C3 C4 C5 118.3(4) . . . no
C3 C4 H1 121.3(6) . . . no
C5 C4 H1 120.4(6) . . . no
C4 C5 C6 121.0(4) . . . no
C4 C5 H2 121.4(6) . . . no
C6 C5 H2 117.7(6) . . . no
C5 C6 C7 118.7(5) . . . no
C5 C6 H3 121.2(5) . . . no
C7 C6 H3 120.2(5) . . . no
N2 C7 C6 124.0(4) . . . no
N2 C7 C8 116.3(3) . . . no
C6 C7 C8 119.6(4) . . . no
C7 C8 C9 112.8(3) . . . no
C7 C8 H4 110.8(4) . . . no
C7 C8 H5 110.2(4) . . . no
C9 C8 H4 107.7(4) . . . no
C9 C8 H5 107.1(4) . . . no
H4 C8 H5 108.0(4) . . . no
N14 C9 C8 115.3(3) . . . no
N14 C9 C10 121.5(3) . . . no
C8 C9 C10 123.2(3) . . . no
C9 C10 C11 119.2(3) . . . no
C9 C10 H6 120.0(4) . . . no
C11 C10 H6 120.8(4) . . . no
C10 C11 C12 119.2(3) . . . no
C10 C11 H7 120.6(4) . . . no
C12 C11 H7 120.3(4) . . . no
C11 C12 C13 119.6(3) . . . no
C11 C12 H8 120.2(4) . . . no
C13 C12 H8 120.3(4) . . . no
N14 C13 C12 121.7(3) . . . no
N14 C13 C15 115.4(3) . . . no
C12 C13 C15 122.8(3) . . . no
C13 C15 C16 111.9(3) . . . no
C13 C15 H9 108.8(3) . . . no
C13 C15 H10 108.5(3) . . . no
C16 C15 H9 109.2(4) . . . no
C16 C15 H10 108.8(3) . . . no
H9 C15 H10 109.6(4) . . . no
N21 C16 C15 117.0(3) . . . no
N21 C16 C17 122.9(4) . . . no
C15 C16 C17 120.0(3) . . . no
C16 C17 C18 117.6(4) . . . no
C16 C17 H11 121.9(5) . . . no
C18 C17 H11 120.5(4) . . . no
C17 C18 C19 122.0(4) . . . no
C17 C18 H12 118.8(5) . . . no
C19 C18 H12 119.2(5) . . . no
C18 C19 C20 117.5(4) . . . no
C18 C19 H13 118.6(5) . . . no
C20 C19 H13 123.8(5) . . . no
N21 C20 C19 121.2(4) . . . no
N21 C20 C22 118.0(3) . . . no
C19 C20 C22 120.7(4) . . . no
C20 C22 C23 117.8(5) . . . no
C20 C22 H14 106.7(5) . . . no
C20 C22 H15 108.9(4) . . . no
C23 C22 H14 107.5(4) . . . no
C23 C22 H15 108.0(6) . . . no
H14 C22 H15 107.5(5) . . . no
C3 C23 C22 123.3(5) . . . no
C3 C23 H16 107.7(5) . . . no
C3 C23 H17 105.9(5) . . . no
C22 C23 H16 106.5(6) . . . no
C22 C23 H17 104.4(5) . . . no
H16 C23 H17 108.4(6) . . . no
PT1 C24 C25 68.98(19) . . . no
PT1 C24 C29 122.7(2) . . . no
PT1 C24 H18 112.5(3) . . . no
C25 C24 C29 121.5(3) . . . no
C25 C24 H18 112.4(4) . . . no
C29 C24 H18 112.3(3) . . . no
PT1 C25 C24 70.6(2) . . . no
PT1 C25 C26 120.7(2) . . . no
PT1 C25 H19 112.9(3) . . . no
C24 C25 C26 121.1(3) . . . no
C24 C25 H19 113.0(3) . . . no
C26 C25 H19 112.5(3) . . . no
C25 C26 C27 110.8(3) . . . no
C25 C26 H20 108.7(3) . . . no
C25 C26 H21 109.3(4) . . . no
C27 C26 H20 108.9(4) . . . no
C27 C26 H21 109.8(3) . . . no
H20 C26 H21 109.4(4) . . . no
C26 C27 C28 112.2(3) . . . no
C26 C27 H22 108.9(4) . . . no
C26 C27 H23 108.7(4) . . . no
C28 C27 H22 109.4(4) . . . no
C28 C27 H23 108.3(4) . . . no
H22 C27 H23 109.2(3) . . . no
C27 C28 C29 109.6(3) . . . no
C27 C28 H24 108.7(4) . . . no
C27 C28 H25 110.2(3) . . . no
C29 C28 H24 109.5(3) . . . no
C29 C28 H25 110.6(4) . . . no
H24 C28 H25 108.3(4) . . . no
C24 C29 C28 113.7(3) . . . no
C24 C29 H26 109.3(3) . . . no
C24 C29 H27 108.4(3) . . . no
C28 C29 H26 108.0(3) . . . no
C28 C29 H27 108.1(3) . . . no
H26 C29 H27 109.4(4) . . . no
C32 C31 C36 115.6(3) . . . no
C32 C31 B30 121.6(2) . . . no
C36 C31 B30 122.1(3) . . . no
C31 C32 C33 122.3(3) . . . no
C31 C32 H28 118.8(3) . . . no
C33 C32 H28 119.0(3) . . . no
C32 C33 C34 120.7(3) . . . no
C32 C33 C37 121.0(3) . . . no
C34 C33 C37 118.3(3) . . . no
C33 C34 C35 118.1(3) . . . no
C33 C34 H29 120.8(3) . . . no
C35 C34 H29 121.1(3) . . . no
C34 C35 C36 121.4(3) . . . no
C34 C35 C41 119.9(3) . . . no
C36 C35 C41 118.7(3) . . . no
C31 C36 C35 121.9(3) . . . no
C31 C36 H30 118.8(3) . . . no
C35 C36 H30 119.4(3) . . . no
F38 C37 F39 105.6(3) . . . no
F38 C37 F40 104.4(3) . . . no
F38 C37 C33 114.0(3) . . . no
F39 C37 F40 106.0(3) . . . no
F39 C37 C33 113.3(3) . . . no
F40 C37 C33 112.7(3) . . . no
F42 C41 F43 118.4(5) . . . no
F42 C41 F44 89.3(4) . . . no
F42 C41 F90 121.1(4) . . . no
F42 C41 F91 92.3(4) . . . no
F42 C41 C35 115.5(3) . . . no
F43 C41 F44 103.0(6) . . . no
F43 C41 F90 51.2(4) . . . no
F43 C41 F91 46.0(5) . . . no
F43 C41 C35 118.1(4) . . . no
F44 C41 F90 53.0(4) . . . no
F44 C41 F91 144.2(4) . . . no
F44 C41 C35 105.7(4) . . . no
F90 C41 F91 96.9(6) . . . no
F90 C41 C35 117.4(4) . . . no
F91 C41 C35 105.7(4) . . . no
C46 C45 C50 115.9(3) . . . no
C46 C45 B30 125.9(3) . . . no
C50 C45 B30 118.0(2) . . . no
C45 C46 C47 121.5(3) . . . no
C45 C46 H31 119.2(3) . . . no
C47 C46 H31 119.3(3) . . . no
C46 C47 C48 121.0(3) . . . no
C46 C47 C51 119.2(3) . . . no
C48 C47 C51 119.7(3) . . . no
C47 C48 C49 118.3(3) . . . no
C47 C48 H32 120.7(3) . . . no
C49 C48 H32 121.0(3) . . . no
C48 C49 C50 120.5(3) . . . no
C48 C49 C55 118.4(3) . . . no
C50 C49 C55 120.9(3) . . . no
C45 C50 C49 122.8(3) . . . no
C45 C50 H33 118.5(3) . . . no
C49 C50 H33 118.8(3) . . . no
F52 C51 F53 106.3(3) . . . no
F52 C51 F54 104.3(3) . . . no
F52 C51 C47 112.4(3) . . . no
F53 C51 F54 108.3(3) . . . no
F53 C51 C47 113.5(3) . . . no
F54 C51 C47 111.6(3) . . . no
F56 C55 F57 105.8(3) . . . no
F56 C55 F58 106.4(3) . . . no
F56 C55 C49 112.9(3) . . . no
F57 C55 F58 106.6(3) . . . no
F57 C55 C49 111.3(3) . . . no
F58 C55 C49 113.3(3) . . . no
C60 C59 C64 115.5(3) . . . no
C60 C59 B30 121.5(3) . . . no
C64 C59 B30 122.1(2) . . . no
C59 C60 C61 122.5(3) . . . no
C59 C60 H34 118.7(3) . . . no
C61 C60 H34 118.9(3) . . . no
C60 C61 C62 120.6(3) . . . no
C60 C61 C65 119.0(3) . . . no
C62 C61 C65 120.3(3) . . . no
C61 C62 C63 118.4(3) . . . no
C61 C62 H35 120.9(3) . . . no
C63 C62 H35 120.7(3) . . . no
C62 C63 C64 120.7(3) . . . no
C62 C63 C69 119.4(3) . . . no
C64 C63 C69 119.8(3) . . . no
C59 C64 C63 122.3(3) . . . no
C59 C64 H36 118.8(3) . . . no
C63 C64 H36 118.9(3) . . . no
F66 C65 F67 105.7(3) . . . no
F66 C65 F68 105.3(3) . . . no
F66 C65 C61 112.5(3) . . . no
F67 C65 F68 107.1(3) . . . no
F67 C65 C61 113.3(3) . . . no
F68 C65 C61 112.3(3) . . . no
F70 C69 F71 106.1(3) . . . no
F70 C69 F72 105.7(3) . . . no
F70 C69 C63 113.3(3) . . . no
F71 C69 F72 105.3(3) . . . no
F71 C69 C63 113.5(3) . . . no
F72 C69 C63 112.2(3) . . . no
C74 C73 C78 115.2(3) . . . no
C74 C73 B30 122.3(3) . . . no
C78 C73 B30 121.5(3) . . . no
C73 C74 C75 122.4(3) . . . no
C73 C74 H37 118.9(3) . . . no
C75 C74 H37 118.7(3) . . . no
C74 C75 C76 120.7(3) . . . no
C74 C75 C79 118.5(3) . . . no
C76 C75 C79 120.8(3) . . . no
C75 C76 C77 118.4(3) . . . no
C75 C76 H38 120.6(4) . . . no
C77 C76 H38 121.0(4) . . . no
C76 C77 C78 120.4(3) . . . no
C76 C77 C83 120.3(3) . . . no
C78 C77 C83 119.2(3) . . . no
C73 C78 C77 122.9(3) . . . no
C73 C78 H39 118.5(3) . . . no
C77 C78 H39 118.6(3) . . . no
F80 C79 F81 102.1(3) . . . no
F80 C79 F82 108.5(4) . . . no
F80 C79 C75 111.6(3) . . . no
F81 C79 F82 107.0(3) . . . no
F81 C79 C75 112.1(3) . . . no
F82 C79 C75 114.5(3) . . . no
F84 C83 F85 105.4(3) . . . no
F84 C83 F86 104.7(3) . . . no
F84 C83 C77 113.2(3) . . . no
F85 C83 F86 107.6(4) . . . no
F85 C83 C77 112.3(3) . . . no
F86 C83 C77 113.1(3) . . . no
CL88 C87 CL88 141.1(7) . . 3_555 no
CL88 C87 CL88 141.1(7) 3_555 . . no
CL88 C87 CL89 32.63(16) . . . no
CL88 C87 CL89 32.63(16) 3_555 . 3_555 no
CL88 C87 CL89 113.0(7) . . 3_555 no
CL88 C87 CL89 113.0(7) 3_555 . . no
CL88 C87 CL89 113.0(7) . . 3_555 no
CL88 C87 CL89 113.0(7) 3_555 . . no
CL88 C87 CL89 32.63(16) . . . no
CL88 C87 CL89 32.63(16) 3_555 . 3_555 no
CL89 C87 CL89 94.8(8) . . 3_555 no
CL89 C87 CL89 94.8(8) 3_555 . . no
C31 B30 C45 110.3(2) . . . no
C31 B30 C59 113.7(2) . . . no
C31 B30 C73 102.6(2) . . . no
C45 B30 C59 102.7(2) . . . no
C45 B30 C73 114.9(2) . . . no
C59 B30 C73 113.0(2) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT1 N2 2.198(3) . . no
PT1 N14 2.221(3) . . no
PT1 N21 2.221(3) . . no
PT1 C24 2.098(3) . . no
PT1 C25 2.077(3) . . no
CL88 CL89 1.161(4) . . no
CL88 C87 2.054(5) . . no
CL88 C87 2.054(5) . 3_555 no
CL89 CL89 2.030(6) . 3_555 no
CL89 C87 1.379(8) . . no
CL89 C87 1.379(8) . 3_555 no
F38 C37 1.320(4) . . no
F39 C37 1.303(4) . . no
F40 C37 1.334(4) . . no
F42 C41 1.285(4) . . no
F43 F90 1.045(8) . . no
F43 F91 1.139(8) . . no
F43 C41 1.169(6) . . no
F44 F44 1.957(12) . 3_556 no
F44 F90 1.291(8) . . no
F44 C41 1.572(7) . . no
F52 C51 1.324(4) . . no
F53 C51 1.303(4) . . no
F54 C51 1.312(4) . . no
F56 C55 1.340(4) . . no
F57 C55 1.330(4) . . no
F58 C55 1.329(3) . . no
F66 C65 1.337(4) . . no
F67 C65 1.330(4) . . no
F68 C65 1.325(4) . . no
F70 C69 1.343(4) . . no
F71 C69 1.332(4) . . no
F72 C69 1.351(4) . . no
F80 C79 1.313(4) . . no
F81 C79 1.327(4) . . no
F82 C79 1.259(4) . . no
F84 C83 1.328(4) . . no
F85 C83 1.311(4) . . no
F86 C83 1.301(4) . . no
F90 C41 1.244(6) . . no
F91 C41 1.580(7) . . no
N2 C3 1.336(4) . . no
N2 C7 1.351(4) . . no
N14 C9 1.347(4) . . no
N14 C13 1.352(4) . . no
N21 C16 1.354(4) . . no
N21 C20 1.328(4) . . no
C3 C4 1.437(6) . . no
C3 C23 1.455(7) . . no
C4 C5 1.351(7) . . no
C4 H1 0.936(4) . . no
C5 C6 1.354(7) . . no
C5 H2 0.952(4) . . no
C6 C7 1.334(5) . . no
C6 H3 0.963(5) . . no
C7 C8 1.577(6) . . no
C8 C9 1.526(5) . . no
C8 H4 0.953(4) . . no
C8 H5 0.963(4) . . no
C9 C10 1.381(5) . . no
C10 C11 1.379(5) . . no
C10 H6 0.951(4) . . no
C11 C12 1.375(5) . . no
C11 H7 0.950(3) . . no
C12 C13 1.368(5) . . no
C12 H8 0.946(4) . . no
C13 C15 1.535(5) . . no
C15 C16 1.535(5) . . no
C15 H9 0.945(3) . . no
C15 H10 0.950(4) . . no
C16 C17 1.366(5) . . no
C17 C18 1.360(6) . . no
C17 H11 0.940(4) . . no
C18 C19 1.356(6) . . no
C18 H12 0.953(4) . . no
C19 C20 1.418(5) . . no
C19 H13 0.953(4) . . no
C20 C22 1.458(6) . . no
C22 C23 1.421(8) . . no
C22 H14 0.977(5) . . no
C22 H15 0.945(5) . . no
C23 H16 0.940(5) . . no
C23 H17 0.969(6) . . no
C24 C25 1.443(5) . . no
C24 C29 1.485(5) . . no
C24 H18 0.954(3) . . no
C25 C26 1.531(5) . . no
C25 H19 0.952(4) . . no
C26 C27 1.537(5) . . no
C26 H20 0.954(4) . . no
C26 H21 0.945(4) . . no
C27 C28 1.493(5) . . no
C27 H22 0.951(4) . . no
C27 H23 0.951(4) . . no
C28 C29 1.527(5) . . no
C28 H24 0.967(4) . . no
C28 H25 0.945(4) . . no
C29 H26 0.943(4) . . no
C29 H27 0.956(4) . . no
C31 C32 1.400(4) . . no
C31 C36 1.401(4) . . no
C31 B30 1.637(4) . . no
C32 C33 1.374(4) . . no
C32 H28 0.948(3) . . no
C33 C34 1.388(4) . . no
C33 C37 1.489(4) . . no
C34 C35 1.369(5) . . no
C34 H29 0.946(3) . . no
C35 C36 1.378(4) . . no
C35 C41 1.489(5) . . no
C36 H30 0.949(3) . . no
C45 C46 1.393(4) . . no
C45 C50 1.408(4) . . no
C45 B30 1.637(4) . . no
C46 C47 1.403(4) . . no
C46 H31 0.946(3) . . no
C47 C48 1.382(4) . . no
C47 C51 1.501(4) . . no
C48 C49 1.388(4) . . no
C48 H32 0.948(3) . . no
C49 C50 1.377(4) . . no
C49 C55 1.493(4) . . no
C50 H33 0.946(3) . . no
C59 C60 1.403(4) . . no
C59 C64 1.403(4) . . no
C59 B30 1.632(4) . . no
C60 C61 1.386(4) . . no
C60 H34 0.946(3) . . no
C61 C62 1.390(4) . . no
C61 C65 1.491(4) . . no
C62 C63 1.380(4) . . no
C62 H35 0.945(3) . . no
C63 C64 1.392(4) . . no
C63 C69 1.485(4) . . no
C64 H36 0.946(3) . . no
C73 C74 1.405(4) . . no
C73 C78 1.401(4) . . no
C73 B30 1.634(4) . . no
C74 C75 1.384(4) . . no
C74 H37 0.950(3) . . no
C75 C76 1.382(5) . . no
C75 C79 1.500(5) . . no
C76 C77 1.390(5) . . no
C76 H38 0.949(3) . . no
C77 C78 1.379(4) . . no
C77 C83 1.488(5) . . no
C78 H39 0.946(3) . . no
