#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/47/4114788.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_4114788
loop_
_publ_author_name
'Gema Rodríguez'
'Martin Albrecht'
'Jeroen Schoenmaker'
'Alan Ford'
'Martin Lutz'
'Anthony L. Spek'
'Gerard van Koten'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Dep. Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@chem.uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Bifunctional Pincer-type Organometallics as Substrates for Organic
 Transformations and as Novel Building Blocks for Polymetallic Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5127
_journal_page_last               5138
_journal_paper_doi               10.1021/ja0177657
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C48 H48 I2 N2 P2 Pt2, C6 H6'
_chemical_formula_sum            'C54 H54 I2 N2 P2 Pt2'
_chemical_formula_weight         1436.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   23.794(3)
_cell_length_b                   16.816(3)
_cell_length_c                   12.502(3)
_cell_measurement_temperature    150(2)
_cell_volume                     5002.3(16)
_computing_cell_refinement       EVALCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EVALCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67537
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    6.923
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0260
_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)+(0.0203P)²+16.5588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                4859
_reflns_number_total             5943
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0177657_s2_5.cif
_cod_data_source_block           s2446a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4114788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
Pt1 Pt 0.094759(8) 0.2500 -0.093783(16) 0.01876(6) Uani 1 2 d S
Pt2 Pt 0.358903(8) 0.2500 0.099342(17) 0.01861(6) Uani 1 2 d S
I1 I -0.011763(18) 0.2500 -0.17652(4) 0.03964(11) Uani 1 2 d S
I2 I 0.471986(16) 0.2500 0.12504(3) 0.02981(9) Uani 1 2 d S
P1 P 0.35613(4) 0.11384(6) 0.11609(8) 0.0206(2) Uani 1 1 d .
N1 N 0.1401(2) 0.2500 -0.2369(4) 0.0250(10) Uani 1 2 d SD
N2 N 0.07357(18) 0.2500 0.0678(4) 0.0202(10) Uani 1 2 d SD
C1 C 0.1695(2) 0.2500 -0.0347(4) 0.0197(11) Uani 1 2 d S
C2 C 0.2151(3) 0.2500 -0.1028(5) 0.059(3) Uani 1 2 d S
C3 C 0.2693(3) 0.2500 -0.0610(5) 0.051(2) Uani 1 2 d S
H3 H 0.3006 0.2500 -0.1082 0.062 Uiso 1 2 calc SR
C4 C 0.2783(2) 0.2500 0.0485(4) 0.0214(11) Uani 1 2 d S
C5 C 0.2319(2) 0.2500 0.1161(4) 0.0226(12) Uani 1 2 d S
H5 H 0.2373 0.2500 0.1914 0.027 Uiso 1 2 calc SR
C6 C 0.1778(2) 0.2500 0.0744(4) 0.0248(12) Uani 1 2 d S
C7 C 0.1241(3) 0.2768(4) 0.1330(6) 0.0243(18) Uani 0.50 1 d PD
H7A H 0.1228 0.2529 0.2053 0.029 Uiso 1 2 calc SR
H7B H 0.1239 0.3354 0.1407 0.029 Uiso 0.50 1 calc PR
C8A C 0.0574(4) 0.3301(4) 0.1015(7) 0.032(2) Uani 0.50 1 d PD
H8A1 H 0.0789 0.3693 0.0604 0.048 Uiso 0.50 1 calc PR
H8A2 H 0.0655 0.3366 0.1779 0.048 Uiso 0.50 1 calc PR
H8A3 H 0.0172 0.3379 0.0887 0.048 Uiso 0.50 1 calc PR
C8B C 0.0272(3) 0.3073(6) 0.0927(8) 0.035(2) Uani 0.50 1 d PD
H8B1 H 0.0385 0.3610 0.0710 0.052 Uiso 0.50 1 calc PR
H8B2 H 0.0196 0.3066 0.1697 0.052 Uiso 0.50 1 calc PR
H8B3 H -0.0068 0.2918 0.0536 0.052 Uiso 0.50 1 calc PR
C9 C 0.1971(3) 0.2133(4) -0.2157(6) 0.0287(18) Uani 0.50 1 d PD
H9A H 0.2243 0.2280 -0.2723 0.034 Uiso 0.50 1 calc PR
H9B H 0.1944 0.1546 -0.2118 0.034 Uiso 0.50 1 calc PR
C10A C 0.1492(4) 0.1646(4) -0.2640(7) 0.041(2) Uani 0.50 1 d PD
H10A H 0.1734 0.1401 -0.2097 0.062 Uiso 0.50 1 calc PR
H10B H 0.1673 0.1605 -0.3342 0.062 Uiso 0.50 1 calc PR
H10C H 0.1130 0.1370 -0.2657 0.062 Uiso 0.50 1 calc PR
C10B C 0.1146(3) 0.2109(6) -0.3307(6) 0.043(3) Uani 0.50 1 d PD
H10D H 0.1169 0.1530 -0.3221 0.065 Uiso 0.50 1 calc PR
H10E H 0.1348 0.2268 -0.3955 0.065 Uiso 0.50 1 calc PR
H10F H 0.0751 0.2268 -0.3366 0.065 Uiso 0.50 1 calc PR
C11 C 0.38980(16) 0.0836(2) 0.2413(3) 0.0226(8) Uani 1 1 d .
C12 C 0.38120(17) 0.1311(2) 0.3305(3) 0.0264(9) Uani 1 1 d .
H12 H 0.3602 0.1788 0.3240 0.032 Uiso 1 1 calc R
C13 C 0.40317(18) 0.1093(3) 0.4293(3) 0.0307(10) Uani 1 1 d .
H13 H 0.3974 0.1423 0.4899 0.037 Uiso 1 1 calc R
C14 C 0.43326(17) 0.0399(3) 0.4390(3) 0.0311(10) Uani 1 1 d .
H14 H 0.4478 0.0246 0.5067 0.037 Uiso 1 1 calc R
C15 C 0.44239(18) -0.0072(3) 0.3509(4) 0.0364(11) Uani 1 1 d .
H15 H 0.4635 -0.0549 0.3578 0.044 Uiso 1 1 calc R
C16 C 0.42100(17) 0.0144(3) 0.2520(4) 0.0312(9) Uani 1 1 d .
H16 H 0.4277 -0.0183 0.1914 0.037 Uiso 1 1 calc R
C17 C 0.28635(16) 0.0684(2) 0.1266(3) 0.0228(8) Uani 1 1 d .
C18 C 0.26409(18) 0.0435(3) 0.2234(4) 0.0313(10) Uani 1 1 d .
H18 H 0.2861 0.0465 0.2866 0.038 Uiso 1 1 calc R
C19 C 0.20951(19) 0.0142(3) 0.2281(4) 0.0386(11) Uani 1 1 d .
H19 H 0.1945 -0.0033 0.2945 0.046 Uiso 1 1 calc R
C20 C 0.17701(18) 0.0102(3) 0.1370(4) 0.0377(11) Uani 1 1 d .
H20 H 0.1396 -0.0095 0.1409 0.045 Uiso 1 1 calc R
C21 C 0.19876(18) 0.0347(3) 0.0406(4) 0.0330(10) Uani 1 1 d .
H21 H 0.1765 0.0319 -0.0223 0.040 Uiso 1 1 calc R
C22 C 0.25328(18) 0.0635(2) 0.0355(3) 0.0284(9) Uani 1 1 d .
H22 H 0.2682 0.0801 -0.0313 0.034 Uiso 1 1 calc R
C23 C 0.38831(17) 0.0567(2) 0.0090(3) 0.0251(9) Uani 1 1 d .
C24 C 0.41936(18) 0.0951(3) -0.0693(4) 0.0325(10) Uani 1 1 d .
H24 H 0.4226 0.1514 -0.0685 0.039 Uiso 1 1 calc R
C25 C 0.4457(2) 0.0515(3) -0.1489(4) 0.0431(12) Uani 1 1 d .
H25 H 0.4664 0.0781 -0.2032 0.052 Uiso 1 1 calc R
C26 C 0.4421(2) -0.0304(3) -0.1497(4) 0.0445(13) Uani 1 1 d .
H26 H 0.4614 -0.0601 -0.2029 0.053 Uiso 1 1 calc R
C27 C 0.4106(2) -0.0691(3) -0.0736(4) 0.0384(11) Uani 1 1 d .
H27 H 0.4079 -0.1255 -0.0745 0.046 Uiso 1 1 calc R
C28 C 0.38259(18) -0.0259(3) 0.0046(3) 0.0300(9) Uani 1 1 d .
H28 H 0.3595 -0.0525 0.0552 0.036 Uiso 1 1 calc R
C29 C 0.2174(3) 0.2094(3) 0.4160(5) 0.0589(16) Uani 1 1 d D
H29 H 0.1936 0.1812 0.3682 0.071 Uiso 1 1 calc R
C30 C 0.2513(3) 0.1689(4) 0.4839(5) 0.071(2) Uani 1 1 d D
H30 H 0.2513 0.1124 0.4839 0.085 Uiso 1 1 calc R
C31 C 0.2854(3) 0.2097(5) 0.5523(6) 0.080(2) Uani 1 1 d D
H31 H 0.3093 0.1816 0.6000 0.096 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'
I I -0.4742 1.8119 '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'
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
C1 Pt1 N2 81.4(2) . .
C1 Pt1 N1 81.5(2) . .
N2 Pt1 N1 162.91(18) . .
C1 Pt1 I1 179.62(16) . .
N2 Pt1 I1 98.19(12) . .
N1 Pt1 I1 98.90(13) . .
C4 Pt2 P1 90.08(3) . 8_565
C4 Pt2 P1 90.08(3) . .
P1 Pt2 P1 169.05(5) 8_565 .
C4 Pt2 I2 168.46(16) . .
P1 Pt2 I2 91.01(2) 8_565 .
P1 Pt2 I2 91.01(2) . .
C23 P1 C17 102.37(19) . .
C23 P1 C11 107.39(18) . .
C17 P1 C11 102.68(18) . .
C23 P1 Pt2 116.56(14) . .
C17 P1 Pt2 116.57(13) . .
C11 P1 Pt2 110.00(13) . .
C10B N1 C10B 53.0(9) . 8_565
C10B N1 C10A 56.7(5) . .
C10B N1 C10A 108.0(7) 8_565 .
C10B N1 C10A 108.0(7) . 8_565
C10B N1 C10A 56.7(5) 8_565 8_565
C10A N1 C10A 148.8(8) . 8_565
C10B N1 C9 133.7(6) . 8_565
C10B N1 C9 109.1(4) 8_565 8_565
C10A N1 C9 107.7(5) . 8_565
C10A N1 C9 61.1(5) 8_565 8_565
C10B N1 C9 109.1(4) . .
C10B N1 C9 133.7(6) 8_565 .
C10A N1 C9 61.1(5) . .
C10A N1 C9 107.7(5) 8_565 .
C9 N1 C9 48.2(6) 8_565 .
C10B N1 Pt1 117.8(4) . .
C10B N1 Pt1 117.8(4) 8_565 .
C10A N1 Pt1 105.6(4) . .
C10A N1 Pt1 105.6(4) 8_565 .
C9 N1 Pt1 108.2(4) 8_565 .
C9 N1 Pt1 108.2(4) . .
C8A N2 C8A 134.2(8) 8_565 .
C8A N2 C8B 32.2(4) 8_565 8_565
C8A N2 C8B 109.9(7) . 8_565
C8A N2 C8B 109.9(7) 8_565 .
C8A N2 C8B 32.2(4) . .
C8B N2 C8B 80.1(9) 8_565 .
C8A N2 C7 109.1(5) 8_565 .
C8A N2 C7 77.3(5) . .
C8B N2 C7 131.5(6) 8_565 .
C8B N2 C7 106.3(5) . .
C8A N2 C7 77.3(5) 8_565 8_565
C8A N2 C7 109.1(5) . 8_565
C8B N2 C7 106.3(5) 8_565 8_565
C8B N2 C7 131.5(6) . 8_565
C7 N2 C7 34.5(5) . 8_565
C8A N2 Pt1 110.0(4) 8_565 .
C8A N2 Pt1 110.0(4) . .
C8B N2 Pt1 112.3(4) 8_565 .
C8B N2 Pt1 112.3(4) . .
C7 N2 Pt1 109.2(4) . .
C7 N2 Pt1 109.2(4) 8_565 .
C6 C1 C2 119.8(5) . .
C6 C1 Pt1 120.9(4) . .
C2 C1 Pt1 119.3(4) . .
C3 C2 C1 119.8(6) . .
C3 C2 C9 125.5(5) . .
C1 C2 C9 109.5(5) . .
C3 C2 C9 125.5(5) . 8_565
C1 C2 C9 109.5(5) . 8_565
C9 C2 C9 45.4(6) . 8_565
C2 C3 C4 120.9(6) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 118.7(5) . .
C3 C4 Pt2 117.2(4) . .
C5 C4 Pt2 124.1(4) . .
C4 C5 C6 120.4(5) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 120.3(5) . .
C1 C6 C7 110.6(5) . 8_565
C5 C6 C7 126.1(5) . 8_565
C1 C6 C7 110.6(5) . .
C5 C6 C7 126.1(5) . .
C7 C6 C7 34.1(5) 8_565 .
N2 C7 C6 108.3(5) . .
N2 C7 H7A 110.0 . .
C6 C7 H7A 110.0 . .
N2 C7 H7B 110.0 . .
C6 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
N2 C8A H8A1 109.5 . .
N2 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
N2 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N2 C8B H8B1 109.5 . .
N2 C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
N2 C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1 C9 C2 103.8(5) . .
N1 C9 H9A 111.0 . .
C2 C9 H9A 111.0 . .
N1 C9 H9B 111.0 . .
C2 C9 H9B 111.0 . .
H9A C9 H9B 109.0 . .
N1 C10A H10A 109.5 . .
N1 C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
N1 C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
N1 C10B H10D 109.5 . .
N1 C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
N1 C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C16 C11 C12 119.0(4) . .
C16 C11 P1 123.4(3) . .
C12 C11 P1 117.6(3) . .
C11 C12 C13 120.5(4) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 119.9(4) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.1(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.3(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 120.2(4) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C18 C17 C22 118.8(4) . .
C18 C17 P1 122.3(3) . .
C22 C17 P1 118.7(3) . .
C17 C18 C19 120.1(4) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.4(4) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 119.9(4) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 119.8(4) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C17 C22 C21 120.9(4) . .
C17 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C28 119.1(4) . .
C24 C23 P1 119.9(3) . .
C28 C23 P1 120.9(3) . .
C25 C24 C23 120.1(4) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.4(5) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 120.0(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.1(5) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C23 120.1(4) . .
C27 C28 H28 119.9 . .
C23 C28 H28 119.9 . .
C30 C29 C29 120.2(4) . 8_565
C30 C29 H29 119.9 . .
C29 C29 H29 119.9 8_565 .
C31 C30 C29 119.6(6) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C31 120.2(4) . 8_565
C30 C31 H31 119.9 . .
C31 C31 H31 119.9 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.925(5) .
Pt1 N2 2.083(4) .
Pt1 N1 2.090(5) .
Pt1 I1 2.7375(5) .
Pt2 C4 2.021(5) .
Pt2 P1 2.3001(11) 8_565
Pt2 P1 2.3001(11) .
Pt2 I2 2.7098(6) .
P1 C23 1.817(4) .
P1 C17 1.832(4) .
P1 C11 1.831(4) .
N1 C10B 1.475(7) .
N1 C10B 1.475(7) 8_565
N1 C10A 1.492(7) .
N1 C10A 1.492(7) 8_565
N1 C9 1.512(8) 8_565
N1 C9 1.512(8) .
N2 C8A 1.462(6) 8_565
N2 C8A 1.462(6) .
N2 C8B 1.497(6) 8_565
N2 C8B 1.497(6) .
N2 C7 1.522(8) .
N2 C7 1.522(8) 8_565
C1 C6 1.378(7) .
C1 C2 1.381(8) .
C2 C3 1.391(9) .
C2 C9 1.600(9) .
C2 C9 1.600(9) 8_565
C3 C4 1.385(9) .
C3 H3 0.9500 .
C4 C5 1.390(7) .
C5 C6 1.390(8) .
C5 H5 0.9500 .
C6 C7 1.540(8) 8_565
C6 C7 1.540(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11 C16 1.387(6) .
C11 C12 1.387(6) .
C12 C13 1.390(6) .
C12 H12 0.9500 .
C13 C14 1.374(6) .
C13 H13 0.9500 .
C14 C15 1.375(6) .
C14 H14 0.9500 .
C15 C16 1.385(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.386(6) .
C17 C22 1.386(6) .
C18 C19 1.391(6) .
C18 H18 0.9500 .
C19 C20 1.378(7) .
C19 H19 0.9500 .
C20 C21 1.375(7) .
C20 H20 0.9500 .
C21 C22 1.386(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.386(6) .
C23 C28 1.397(6) .
C24 C25 1.386(6) .
C24 H24 0.9500 .
C25 C26 1.379(7) .
C25 H25 0.9500 .
C26 C27 1.376(7) .
C26 H26 0.9500 .
C27 C28 1.388(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.354(9) .
C29 C29 1.366(12) 8_565
C29 H29 0.9500 .
C30 C31 1.365(10) .
C30 H30 0.9500 .
C31 C31 1.354(15) 8_565
C31 H31 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_4
C4 Pt2 P1 C23 100.8(2) . .
P1 Pt2 P1 C23 -168.4(3) 8_565 .
I2 Pt2 P1 C23 -67.73(15) . .
C4 Pt2 P1 C17 -20.4(2) . .
P1 Pt2 P1 C17 70.5(3) 8_565 .
I2 Pt2 P1 C17 171.08(15) . .
C4 Pt2 P1 C11 -136.7(2) . .
P1 Pt2 P1 C11 -45.8(3) 8_565 .
I2 Pt2 P1 C11 54.77(13) . .
C1 Pt1 N1 C10B 149.7(5) . .
N2 Pt1 N1 C10B 149.7(5) . .
I1 Pt1 N1 C10B -30.3(5) . .
C1 Pt1 N1 C10B -149.7(5) . 8_565
N2 Pt1 N1 C10B -149.7(5) . 8_565
I1 Pt1 N1 C10B 30.3(5) . 8_565
C1 Pt1 N1 C10A 89.6(5) . .
N2 Pt1 N1 C10A 89.6(5) . .
I1 Pt1 N1 C10A -90.4(5) . .
C1 Pt1 N1 C10A -89.6(5) . 8_565
N2 Pt1 N1 C10A -89.6(5) . 8_565
I1 Pt1 N1 C10A 90.4(5) . 8_565
C1 Pt1 N1 C9 -25.5(3) . 8_565
N2 Pt1 N1 C9 -25.5(3) . 8_565
I1 Pt1 N1 C9 154.5(3) . 8_565
C1 Pt1 N1 C9 25.5(3) . .
N2 Pt1 N1 C9 25.5(3) . .
I1 Pt1 N1 C9 -154.5(3) . .
C1 Pt1 N2 C8A -101.4(5) . 8_565
N1 Pt1 N2 C8A -101.4(5) . 8_565
I1 Pt1 N2 C8A 78.6(5) . 8_565
C1 Pt1 N2 C8A 101.4(5) . .
N1 Pt1 N2 C8A 101.4(5) . .
I1 Pt1 N2 C8A -78.6(5) . .
C1 Pt1 N2 C8B -135.9(5) . 8_565
N1 Pt1 N2 C8B -135.9(5) . 8_565
I1 Pt1 N2 C8B 44.1(5) . 8_565
C1 Pt1 N2 C8B 135.9(5) . .
N1 Pt1 N2 C8B 135.9(5) . .
I1 Pt1 N2 C8B -44.1(5) . .
C1 Pt1 N2 C7 18.3(3) . .
N1 Pt1 N2 C7 18.3(3) . .
I1 Pt1 N2 C7 -161.7(3) . .
C1 Pt1 N2 C7 -18.3(3) . 8_565
N1 Pt1 N2 C7 -18.3(3) . 8_565
I1 Pt1 N2 C7 161.7(3) . 8_565
N2 Pt1 C1 C6 0.0 . .
N1 Pt1 C1 C6 180.0 . .
N2 Pt1 C1 C2 180.0 . .
N1 Pt1 C1 C2 0.0 . .
C6 C1 C2 C3 0.0 . .
Pt1 C1 C2 C3 180.0 . .
C6 C1 C2 C9 155.8(3) . .
Pt1 C1 C2 C9 -24.2(3) . .
C6 C1 C2 C9 -155.8(3) . 8_565
Pt1 C1 C2 C9 24.2(3) . 8_565
C1 C2 C3 C4 0.0 . .
C9 C2 C3 C4 -151.7(4) . .
C9 C2 C3 C4 151.7(4) 8_565 .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 Pt2 180.0 . .
P1 Pt2 C4 C3 95.47(3) 8_565 .
P1 Pt2 C4 C3 -95.48(3) . .
I2 Pt2 C4 C3 0.0 . .
P1 Pt2 C4 C5 -84.53(3) 8_565 .
P1 Pt2 C4 C5 84.52(3) . .
I2 Pt2 C4 C5 180.0 . .
C3 C4 C5 C6 0.0 . .
Pt2 C4 C5 C6 180.0 . .
C2 C1 C6 C5 0.0 . .
Pt1 C1 C6 C5 180.0 . .
C2 C1 C6 C7 -161.8(3) . 8_565
Pt1 C1 C6 C7 18.2(3) . 8_565
C2 C1 C6 C7 161.8(3) . .
Pt1 C1 C6 C7 -18.2(3) . .
C4 C5 C6 C1 0.0 . .
C4 C5 C6 C7 158.7(4) . 8_565
C4 C5 C6 C7 -158.7(4) . .
C8A N2 C7 C6 88.9(6) 8_565 .
C8A N2 C7 C6 -138.5(6) . .
C8B N2 C7 C6 116.1(7) 8_565 .
C8B N2 C7 C6 -152.7(6) . .
C7 N2 C7 C6 64.8(4) 8_565 .
Pt1 N2 C7 C6 -31.4(5) . .
C1 C6 C7 N2 32.0(5) . .
C5 C6 C7 N2 -167.6(3) . .
C7 C6 C7 N2 -64.7(4) 8_565 .
C10B N1 C9 C2 -170.8(5) . .
C10B N1 C9 C2 132.6(7) 8_565 .
C10A N1 C9 C2 -139.6(7) . .
C10A N1 C9 C2 72.2(6) 8_565 .
C9 N1 C9 C2 57.0(5) 8_565 .
Pt1 N1 C9 C2 -41.5(5) . .
C3 C2 C9 N1 -163.4(3) . .
C1 C2 C9 N1 42.4(5) . .
C9 C2 C9 N1 -56.1(5) 8_565 .
C23 P1 C11 C16 -16.9(4) . .
C17 P1 C11 C16 90.6(4) . .
Pt2 P1 C11 C16 -144.7(3) . .
C23 P1 C11 C12 166.0(3) . .
C17 P1 C11 C12 -86.5(3) . .
Pt2 P1 C11 C12 38.2(3) . .
C16 C11 C12 C13 -0.5(6) . .
P1 C11 C12 C13 176.7(3) . .
C11 C12 C13 C14 -0.5(6) . .
C12 C13 C14 C15 1.0(6) . .
C13 C14 C15 C16 -0.5(7) . .
C14 C15 C16 C11 -0.5(7) . .
C12 C11 C16 C15 1.0(6) . .
P1 C11 C16 C15 -176.0(3) . .
C23 P1 C17 C18 130.0(4) . .
C11 P1 C17 C18 18.7(4) . .
Pt2 P1 C17 C18 -101.6(3) . .
C23 P1 C17 C22 -54.2(4) . .
C11 P1 C17 C22 -165.5(3) . .
Pt2 P1 C17 C22 74.2(3) . .
C22 C17 C18 C19 0.0(6) . .
P1 C17 C18 C19 175.8(3) . .
C17 C18 C19 C20 -0.5(7) . .
C18 C19 C20 C21 0.6(7) . .
C19 C20 C21 C22 -0.1(7) . .
C18 C17 C22 C21 0.4(6) . .
P1 C17 C22 C21 -175.5(3) . .
C20 C21 C22 C17 -0.4(7) . .
C17 P1 C23 C24 137.2(3) . .
C11 P1 C23 C24 -115.1(4) . .
Pt2 P1 C23 C24 8.7(4) . .
C17 P1 C23 C28 -43.3(4) . .
C11 P1 C23 C28 64.4(4) . .
Pt2 P1 C23 C28 -171.7(3) . .
C28 C23 C24 C25 -1.9(7) . .
P1 C23 C24 C25 177.6(4) . .
C23 C24 C25 C26 -1.2(8) . .
C24 C25 C26 C27 2.4(8) . .
C25 C26 C27 C28 -0.4(8) . .
C26 C27 C28 C23 -2.7(7) . .
C24 C23 C28 C27 3.9(6) . .
P1 C23 C28 C27 -175.6(3) . .
C29 C29 C30 C31 -0.03(13) 8_565 .
C29 C30 C31 C31 0.03(13) . 8_565
