#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/48/2014871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014871
loop_
_publ_author_name
'Schlueter, John A.'
'Funk, Russell J.'
'Geiser, Urs'
_publ_section_title
;
 Bis(4,4'-bipyridinium) hexacyanoplatinate(IV) bis(4,4'-bipyridine)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m304
_journal_page_last               m306
_journal_paper_doi               10.1107/S0108270105010140
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C10 H9 N2)2 [Pt (C N)6], 2C10 H8 N2'
_chemical_formula_moiety         '2C10 H9 N2 +, C6 N6 Pt 2-, 2C10 H8 N2'
_chemical_formula_sum            'C46 H34 N14 Pt'
_chemical_formula_weight         977.96
_chemical_name_systematic
;
Bis(4,4'-bipyridinium) hexacyanoplatinate(IV) bis(4,4'-bipyridine)
;
_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
_cell_angle_alpha                93.024(2)
_cell_angle_beta                 96.132(2)
_cell_angle_gamma                90.623(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4954(4)
_cell_length_b                   16.3529(8)
_cell_length_c                   16.9711(8)
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.564
_cell_measurement_theta_min      2.418
_cell_volume                     2065.11(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24138
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.450
_exptl_absorpt_correction_T_max  0.63596
_exptl_absorpt_correction_T_min  0.28727
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+0.1P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                9009
_reflns_number_total             11361
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf1000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (89
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014871
_cod_database_fobs_code          2014871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt 0.744051(14) 0.749508(6) 0.253010(5) 0.04075(4) Uani d . 1 . . Pt
N1 0.9006(5) 0.5725(2) 0.2323(2) 0.0893(11) Uani d . 1 . . N
N2 0.4146(4) 0.6702(2) 0.32342(19) 0.0765(9) Uani d . 1 . . N
N3 0.9004(4) 0.7767(2) 0.43267(16) 0.0750(8) Uani d . 1 . . N
N4 0.5871(5) 0.92657(18) 0.26915(19) 0.0741(9) Uani d . 1 . . N
N5 1.0824(5) 0.8270(2) 0.1874(2) 0.0823(9) Uani d . 1 . . N
N6 0.5740(5) 0.7334(2) 0.07494(16) 0.0769(9) Uani d . 1 . . N
C1 0.8471(5) 0.63631(19) 0.24143(18) 0.0588(8) Uani d . 1 . . C
C2 0.5274(4) 0.69964(18) 0.29504(16) 0.0508(7) Uani d . 1 . . C
C3 0.8517(4) 0.76481(18) 0.36733(16) 0.0514(7) Uani d . 1 . . C
C4 0.6410(4) 0.86243(17) 0.26349(16) 0.0504(7) Uani d . 1 . . C
C5 0.9642(4) 0.79842(18) 0.21261(17) 0.0529(7) Uani d . 1 . . C
C6 0.6322(4) 0.73782(18) 0.13954(16) 0.0534(7) Uani d . 1 . . C
N10 0.0789(3) 0.14901(13) 0.25301(12) 0.0459(5) Uani d . 1 . . N
H10 0.0494 0.1839 0.2179 0.055 Uiso calc R 1 . . H
N11 0.3660(4) -0.13081(16) 0.54075(15) 0.0602(7) Uani d . 1 . . N
C10 0.1755(3) 0.03744(16) 0.36579(14) 0.0385(5) Uani d . 1 . . C
C11 0.2357(3) -0.02139(16) 0.42650(14) 0.0404(6) Uani d . 1 . . C
C12 0.1896(4) 0.01993(18) 0.28594(15) 0.0563(8) Uani d . 1 . . C
H12 0.2321 -0.0306 0.2694 0.068 Uiso calc R 1 . . H
C13 0.1092(4) 0.11357(17) 0.38634(15) 0.0506(7) Uani d . 1 . . C
H13 0.0967 0.1280 0.4392 0.061 Uiso calc R 1 . . H
C14 0.2747(4) -0.10149(17) 0.40565(16) 0.0506(7) Uani d . 1 . . C
H14 0.2577 -0.1206 0.3528 0.061 Uiso calc R 1 . . H
C15 0.2607(4) 0.00215(18) 0.50688(15) 0.0500(7) Uani d . 1 . . C
H15 0.2346 0.0551 0.5244 0.060 Uiso calc R 1 . . H
C16 0.1414(4) 0.07662(18) 0.23119(16) 0.0571(8) Uani d . 1 . . C
H16 0.1527 0.0641 0.1779 0.068 Uiso calc R 1 . . H
C17 0.0618(4) 0.16774(17) 0.32871(16) 0.0524(7) Uani d . 1 . . C
H17 0.0169 0.2185 0.3432 0.063 Uiso calc R 1 . . H
C18 0.3391(5) -0.15317(19) 0.46390(17) 0.0604(8) Uani d . 1 . . C
H18 0.3650 -0.2067 0.4483 0.072 Uiso calc R 1 . . H
C19 0.3251(4) -0.05429(19) 0.56054(16) 0.0578(8) Uani d . 1 . . C
H19 0.3407 -0.0374 0.6141 0.069 Uiso calc R 1 . . H
N20 0.4888(3) 0.24189(13) 0.24307(12) 0.0453(5) Uani d . 1 . . N
H20 0.4504 0.2759 0.2775 0.054 Uiso calc R 1 . . H
N21 0.7967(3) -0.04009(15) -0.04015(14) 0.0517(6) Uani d . 1 . . N
C20 0.6091(3) 0.13204(15) 0.13234(14) 0.0359(5) Uani d . 1 . . C
C21 0.6753(3) 0.07279(15) 0.07266(14) 0.0371(5) Uani d . 1 . . C
C22 0.6270(4) 0.11749(16) 0.21239(14) 0.0491(7) Uani d . 1 . . C
H22 0.6805 0.0697 0.2298 0.059 Uiso calc R 1 . . H
C23 0.5288(4) 0.20408(17) 0.11014(15) 0.0504(7) Uani d . 1 . . C
H23 0.5138 0.2161 0.0569 0.061 Uiso calc R 1 . . H
C24 0.7312(4) -0.00442(17) 0.09251(16) 0.0505(7) Uani d . 1 . . C
H24 0.7296 -0.0205 0.1442 0.061 Uiso calc R 1 . . H
C25 0.6830(4) 0.09238(18) -0.00567(15) 0.0504(7) Uani d . 1 . . C
H25 0.6476 0.1436 -0.0223 0.060 Uiso calc R 1 . . H
C26 0.5659(4) 0.17338(17) 0.26620(15) 0.0525(7) Uani d . 1 . . C
H26 0.5789 0.1629 0.3198 0.063 Uiso calc R 1 . . H
C27 0.4705(4) 0.25824(17) 0.16666(15) 0.0520(7) Uani d . 1 . . C
H27 0.4178 0.3069 0.1511 0.062 Uiso calc R 1 . . H
C28 0.7899(4) -0.05793(18) 0.03470(16) 0.0556(8) Uani d . 1 . . C
H28 0.8266 -0.1096 0.0495 0.067 Uiso calc R 1 . . H
C29 0.7437(4) 0.03478(19) -0.05845(16) 0.0558(8) Uani d . 1 . . C
H29 0.7479 0.0492 -0.1105 0.067 Uiso calc R 1 . . H
N30 0.6349(3) 0.65470(14) 0.64970(13) 0.0534(6) Uani d . 1 . . N
N31 0.8485(4) 0.34964(15) 0.36498(15) 0.0605(7) Uani d . 1 . . N
C30 0.7263(4) 0.53527(16) 0.53918(15) 0.0412(6) Uani d . 1 . . C
C31 0.7696(3) 0.47131(16) 0.47878(14) 0.0417(6) Uani d . 1 . . C
C32 0.7290(6) 0.51996(19) 0.61819(18) 0.0897(14) Uani d . 1 . . C
H32 0.7615 0.4687 0.6357 0.108 Uiso calc R 1 . . H
C33 0.6805(4) 0.61265(16) 0.51785(15) 0.0495(7) Uani d . 1 . . C
H33 0.6800 0.6264 0.4653 0.059 Uiso calc R 1 . . H
C34 0.8111(4) 0.39258(17) 0.49870(16) 0.0484(7) Uani d . 1 . . C
H34 0.8132 0.3781 0.5511 0.058 Uiso calc R 1 . . H
C35 0.7690(7) 0.4870(2) 0.40055(19) 0.0914(14) Uani d . 1 . . C
H35 0.7424 0.5391 0.3836 0.110 Uiso calc R 1 . . H
C36 0.6833(6) 0.5810(2) 0.67140(19) 0.0902(14) Uani d . 1 . . C
H36 0.6868 0.5698 0.7247 0.108 Uiso calc R 1 . . H
C37 0.6353(4) 0.66998(17) 0.57456(16) 0.0541(7) Uani d . 1 . . C
H37 0.6036 0.7220 0.5588 0.065 Uiso calc R 1 . . H
C38 0.8495(4) 0.33521(17) 0.44037(17) 0.0540(7) Uani d . 1 . . C
H38 0.8780 0.2827 0.4556 0.065 Uiso calc R 1 . . H
C39 0.8082(7) 0.4252(2) 0.3466(2) 0.1001(16) Uani d . 1 . . C
H39 0.8059 0.4376 0.2936 0.120 Uiso calc R 1 . . H
N40 0.6418(4) 0.54643(17) -0.12729(16) 0.0677(8) Uani d . 1 . . N
N41 0.9940(3) 0.25781(14) 0.14268(13) 0.0482(5) Uani d . 1 . . N
C40 0.7844(3) 0.43163(16) -0.02085(15) 0.0409(6) Uani d . 1 . . C
C41 0.8585(3) 0.37137(16) 0.03579(15) 0.0396(5) Uani d . 1 . . C
C42 0.7461(5) 0.4116(2) -0.10077(17) 0.0650(9) Uani d . 1 . . C
H42 0.7676 0.3590 -0.1209 0.078 Uiso calc R 1 . . H
C43 0.7464(4) 0.51109(17) 0.00431(17) 0.0491(7) Uani d . 1 . . C
H43 0.7684 0.5280 0.0577 0.059 Uiso calc R 1 . . H
C44 0.9324(4) 0.29879(17) 0.01038(16) 0.0531(7) Uani d . 1 . . C
H44 0.9369 0.2866 -0.0435 0.064 Uiso calc R 1 . . H
C45 0.8560(5) 0.38485(18) 0.11676(16) 0.0616(9) Uani d . 1 . . C
H45 0.8085 0.4329 0.1369 0.074 Uiso calc R 1 . . H
C46 0.6761(6) 0.4695(2) -0.15047(19) 0.0815(12) Uani d . 1 . . C
H46 0.6508 0.4540 -0.2041 0.098 Uiso calc R 1 . . H
C47 0.6760(4) 0.56464(18) -0.05019(18) 0.0564(7) Uani d . 1 . . C
H47 0.6506 0.6173 -0.0316 0.068 Uiso calc R 1 . . H
C48 0.9990(4) 0.24480(18) 0.06497(17) 0.0575(8) Uani d . 1 . . C
H48 1.0500 0.1968 0.0467 0.069 Uiso calc R 1 . . H
C49 0.9241(5) 0.32700(19) 0.16759(17) 0.0654(9) Uani d . 1 . . C
H49 0.9206 0.3372 0.2218 0.079 Uiso calc R 1 . . H
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'
N N 0.0061 0.0033 '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_publ_flag
C6 Pt C4 89.80(12) n
C6 Pt C1 89.72(12) n
C4 Pt C1 179.49(9) n
C6 Pt C3 178.05(10) n
C4 Pt C3 88.27(12) n
C1 Pt C3 92.22(13) n
C6 Pt C2 92.98(12) n
C4 Pt C2 91.00(12) n
C1 Pt C2 89.20(13) n
C3 Pt C2 86.78(12) n
C6 Pt C5 87.95(12) n
C4 Pt C5 89.64(12) n
C1 Pt C5 90.16(13) n
C3 Pt C5 92.32(12) n
C2 Pt C5 178.87(11) n
N1 C1 Pt 177.4(4) n
N2 C2 Pt 174.8(3) n
N3 C3 Pt 174.6(3) n
N4 C4 Pt 178.4(3) n
N5 C5 Pt 177.0(3) n
N6 C6 Pt 177.3(3) n
C17 N10 C16 120.2(2) y
C17 N10 H10 119.9 n
C16 N10 H10 119.9 n
C19 N11 C18 116.1(3) y
C12 C10 C13 116.8(2) y
C12 C10 C11 121.3(2) y
C13 C10 C11 121.8(2) y
C14 C11 C15 116.8(3) y
C14 C11 C10 121.6(2) y
C15 C11 C10 121.6(2) y
C16 C12 C10 120.5(3) y
C16 C12 H12 119.8 n
C10 C12 H12 119.8 n
C17 C13 C10 120.1(2) y
C17 C13 H13 119.9 n
C10 C13 H13 119.9 n
C11 C14 C18 119.7(3) y
C11 C14 H14 120.2 n
C18 C14 H14 120.2 n
C19 C15 C11 119.1(3) y
C19 C15 H15 120.4 n
C11 C15 H15 120.4 n
N10 C16 C12 121.1(2) y
N10 C16 H16 119.5 n
C12 C16 H16 119.5 n
N10 C17 C13 121.3(2) y
N10 C17 H17 119.4 n
C13 C17 H17 119.4 n
N11 C18 C14 123.9(3) y
N11 C18 H18 118.0 n
C14 C18 H18 118.0 n
N11 C19 C15 124.4(3) y
N11 C19 H19 117.8 n
C15 C19 H19 117.8 n
C26 N20 C27 120.2(2) y
C26 N20 H20 119.9 n
C27 N20 H20 119.9 n
C28 N21 C29 115.7(2) y
C23 C20 C22 117.1(2) y
C23 C20 C21 121.4(2) y
C22 C20 C21 121.4(2) y
C24 C21 C25 116.8(2) y
C24 C21 C20 121.6(2) y
C25 C21 C20 121.7(2) y
C26 C22 C20 120.3(2) y
C26 C22 H22 119.9 n
C20 C22 H22 119.9 n
C27 C23 C20 120.2(2) y
C27 C23 H23 119.9 n
C20 C23 H23 119.9 n
C21 C24 C28 119.5(3) y
C21 C24 H24 120.2 n
C28 C24 H24 120.2 n
C29 C25 C21 119.1(3) y
C29 C25 H25 120.5 n
C21 C25 H25 120.5 n
N20 C26 C22 121.2(2) y
N20 C26 H26 119.4 n
C22 C26 H26 119.4 n
N20 C27 C23 120.9(2) y
N20 C27 H27 119.5 n
C23 C27 H27 119.5 n
N21 C28 C24 124.2(3) y
N21 C28 H28 117.9 n
C24 C28 H28 117.9 n
N21 C29 C25 124.7(3) y
N21 C29 H29 117.7 n
C25 C29 H29 117.7 n
C37 N30 C36 117.7(2) y
C38 N31 C39 115.3(2) y
C33 C30 C32 117.0(2) y
C33 C30 C31 120.9(2) y
C32 C30 C31 122.1(2) y
C35 C31 C34 116.2(2) y
C35 C31 C30 122.0(3) y
C34 C31 C30 121.8(2) y
C30 C32 C36 119.7(3) y
C30 C32 H32 120.1 n
C36 C32 H32 120.1 n
C30 C33 C37 119.7(2) y
C30 C33 H33 120.1 n
C37 C33 H33 120.1 n
C31 C34 C38 119.6(3) y
C31 C34 H34 120.2 n
C38 C34 H34 120.2 n
C31 C35 C39 119.8(3) y
C31 C35 H35 120.1 n
C39 C35 H35 120.1 n
N30 C36 C32 122.7(3) y
N30 C36 H36 118.6 n
C32 C36 H36 118.6 n
N30 C37 C33 123.1(3) y
N30 C37 H37 118.4 n
C33 C37 H37 118.4 n
N31 C38 C34 124.6(3) y
N31 C38 H38 117.7 n
C34 C38 H38 117.7 n
N31 C39 C35 124.5(3) y
N31 C39 H39 117.7 n
C35 C39 H39 117.7 n
C47 N40 C46 115.2(3) y
C49 N41 C48 117.5(2) y
C42 C40 C43 116.4(3) y
C42 C40 C41 122.0(2) y
C43 C40 C41 121.6(2) y
C45 C41 C44 116.6(2) y
C45 C41 C40 121.5(2) y
C44 C41 C40 121.8(2) y
C46 C42 C40 119.7(3) y
C46 C42 H42 120.2 n
C40 C42 H42 120.2 n
C47 C43 C40 119.6(3) y
C47 C43 H43 120.2 n
C40 C43 H43 120.2 n
C48 C44 C41 119.8(2) y
C48 C44 H44 120.1 n
C41 C44 H44 120.1 n
C49 C45 C41 119.9(3) y
C49 C45 H45 120.0 n
C41 C45 H45 120.0 n
N40 C46 C42 124.6(3) y
N40 C46 H46 117.7 n
C42 C46 H46 117.7 n
N40 C47 C43 124.5(3) y
N40 C47 H47 117.7 n
C43 C47 H47 117.7 n
N41 C48 C44 123.2(2) y
N41 C48 H48 118.4 n
C44 C48 H48 118.4 n
N41 C49 C45 122.9(3) y
N41 C49 H49 118.5 n
C45 C49 H49 118.5 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt C6 . 2.015(3) y
Pt C4 . 2.016(3) y
Pt C1 . 2.022(3) y
Pt C3 . 2.022(3) y
Pt C2 . 2.023(3) y
Pt C5 . 2.026(3) y
N1 C1 . 1.131(4) y
N2 C2 . 1.132(4) y
N3 C3 . 1.136(4) y
N4 C4 . 1.131(4) y
N5 C5 . 1.132(4) y
N6 C6 . 1.134(4) y
N10 C17 . 1.325(3) y
N10 C16 . 1.327(3) y
N10 H10 . 0.8600 n
N11 C19 . 1.326(4) y
N11 C18 . 1.329(4) y
C10 C12 . 1.386(3) y
C10 C13 . 1.387(4) y
C10 C11 . 1.485(3) y
C11 C14 . 1.381(4) y
C11 C15 . 1.390(3) y
C12 C16 . 1.371(4) y
C12 H12 . 0.9300 n
C13 C17 . 1.375(4) y
C13 H13 . 0.9300 n
C14 C18 . 1.385(4) y
C14 H14 . 0.9300 n
C15 C19 . 1.385(4) y
C15 H15 . 0.9300 n
C16 H16 . 0.9300 n
C17 H17 . 0.9300 n
C18 H18 . 0.9300 n
C19 H19 . 0.9300 n
N20 C26 . 1.325(3) y
N20 C27 . 1.331(3) y
N20 H20 . 0.8600 n
N21 C28 . 1.325(3) y
N21 C29 . 1.333(4) y
C20 C23 . 1.381(4) y
C20 C22 . 1.384(3) y
C20 C21 . 1.492(3) y
C21 C24 . 1.382(4) y
C21 C25 . 1.391(3) y
C22 C26 . 1.375(3) y
C22 H22 . 0.9300 n
C23 C27 . 1.380(3) y
C23 H23 . 0.9300 n
C24 C28 . 1.390(3) y
C24 H24 . 0.9300 n
C25 C29 . 1.380(4) y
C25 H25 . 0.9300 n
C26 H26 . 0.9300 n
C27 H27 . 0.9300 n
C28 H28 . 0.9300 n
C29 H29 . 0.9300 n
N30 C37 . 1.313(3) y
N30 C36 . 1.322(4) y
N31 C38 . 1.312(3) y
N31 C39 . 1.320(4) y
C30 C33 . 1.372(4) y
C30 C32 . 1.375(4) y
C30 C31 . 1.489(3) y
C31 C35 . 1.365(4) y
C31 C34 . 1.379(4) y
C32 C36 . 1.381(4) y
C32 H32 . 0.9300 n
C33 C37 . 1.379(3) y
C33 H33 . 0.9300 n
C34 C38 . 1.383(3) y
C34 H34 . 0.9300 n
C35 C39 . 1.384(4) y
C35 H35 . 0.9300 n
C36 H36 . 0.9300 n
C37 H37 . 0.9300 n
C38 H38 . 0.9300 n
C39 H39 . 0.9300 n
N40 C47 . 1.324(4) y
N40 C46 . 1.335(4) y
N41 C49 . 1.320(3) y
N41 C48 . 1.329(3) y
C40 C42 . 1.377(4) y
C40 C43 . 1.388(4) y
C40 C41 . 1.484(4) y
C41 C45 . 1.382(4) y
C41 C44 . 1.383(4) y
C42 C46 . 1.373(4) y
C42 H42 . 0.9300 n
C43 C47 . 1.376(4) y
C43 H43 . 0.9300 n
C44 C48 . 1.373(4) y
C44 H44 . 0.9300 n
C45 C49 . 1.379(4) y
C45 H45 . 0.9300 n
C46 H46 . 0.9300 n
C47 H47 . 0.9300 n
C48 H48 . 0.9300 n
C49 H49 . 0.9300 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N20 H20 N30 2_666 0.86 1.80 2.665(3) 178
N10 H10 N41 1_455 0.86 1.82 2.683(3) 178
C16 H16 N21 2_655 0.93 2.42 3.347(3) 175
C26 H26 N11 2_656 0.93 2.44 3.372(4) 176
C27 H27 N40 2_665 0.93 2.49 3.394(4) 164
C17 H17 N31 1_455 0.93 2.53 3.450(4) 170
C49 H49 N31 . 0.93 2.54 3.458(4) 168
C36 H36 N40 1_556 0.93 2.62 3.538(4) 171
C23 H23 N6 2_665 0.93 2.45 3.368(4) 168
C22 H22 N4 1_545 0.93 2.58 3.335(4) 139
C13 H13 N3 2_666 0.93 2.61 3.483(4) 157
C39 H39 N1 . 0.93 2.61 3.284(5) 130
C38 H38 N3 2_766 0.93 2.62 3.337(4) 135
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_publ_flag
C12 C10 C11 C14 -13.0(4) n
C13 C10 C11 C14 169.6(3) y
C12 C10 C11 C15 165.1(3) y
C13 C10 C11 C15 -12.3(4) n
C13 C10 C12 C16 0.7(4) n
C11 C10 C12 C16 -176.8(3) n
C12 C10 C13 C17 -0.3(4) n
C11 C10 C13 C17 177.2(3) n
C15 C11 C14 C18 -1.4(4) n
C10 C11 C14 C18 176.8(3) n
C14 C11 C15 C19 1.2(4) n
C10 C11 C15 C19 -177.0(3) n
C17 N10 C16 C12 -0.1(5) n
C10 C12 C16 N10 -0.6(5) n
C16 N10 C17 C13 0.5(5) n
C10 C13 C17 N10 -0.3(5) n
C19 N11 C18 C14 0.8(5) n
C11 C14 C18 N11 0.4(5) n
C18 N11 C19 C15 -1.1(5) n
C11 C15 C19 N11 0.1(5) n
C23 C20 C21 C24 -170.2(3) y
C22 C20 C21 C24 10.3(4) n
C23 C20 C21 C25 9.4(4) n
C22 C20 C21 C25 -170.0(3) y
C23 C20 C22 C26 0.1(4) n
C21 C20 C22 C26 179.6(3) n
C22 C20 C23 C27 0.2(4) n
C21 C20 C23 C27 -179.3(3) n
C25 C21 C24 C28 -0.5(4) n
C20 C21 C24 C28 179.2(3) n
C24 C21 C25 C29 0.4(4) n
C20 C21 C25 C29 -179.3(3) n
C27 N20 C26 C22 -0.6(5) n
C20 C22 C26 N20 0.1(5) n
C26 N20 C27 C23 0.9(4) n
C20 C23 C27 N20 -0.7(5) n
C29 N21 C28 C24 0.4(5) n
C21 C24 C28 N21 0.1(5) n
C28 N21 C29 C25 -0.5(5) n
C21 C25 C29 N21 0.1(5) n
C33 C30 C31 C35 1.2(5) n
C32 C30 C31 C35 -179.1(4) y
C33 C30 C31 C34 -178.2(3) y
C32 C30 C31 C34 1.5(5) n
C33 C30 C32 C36 1.3(6) n
C31 C30 C32 C36 -178.4(4) n
C32 C30 C33 C37 -1.8(5) n
C31 C30 C33 C37 177.9(3) n
C35 C31 C34 C38 0.3(5) n
C30 C31 C34 C38 179.7(3) n
C34 C31 C35 C39 0.2(6) n
C30 C31 C35 C39 -179.2(4) n
C37 N30 C36 C32 -1.7(6) n
C30 C32 C36 N30 0.5(7) n
C36 N30 C37 C33 1.2(5) n
C30 C33 C37 N30 0.6(5) n
C39 N31 C38 C34 0.4(5) n
C31 C34 C38 N31 -0.6(5) n
C38 N31 C39 C35 0.1(7) n
C31 C35 C39 N31 -0.4(8) n
C42 C40 C41 C45 -164.1(3) y
C43 C40 C41 C45 14.6(4) n
C42 C40 C41 C44 15.5(4) n
C43 C40 C41 C44 -165.8(3) y
C43 C40 C42 C46 0.7(5) n
C41 C40 C42 C46 179.4(3) n
C42 C40 C43 C47 -0.5(4) n
C41 C40 C43 C47 -179.3(3) n
C45 C41 C44 C48 -0.3(4) n
C40 C41 C44 C48 -179.9(3) n
C44 C41 C45 C49 -0.4(5) n
C40 C41 C45 C49 179.2(3) n
C47 N40 C46 C42 -1.7(6) n
C40 C42 C46 N40 0.5(7) n
C46 N40 C47 C43 1.8(5) n
C40 C43 C47 N40 -0.7(5) n
C49 N41 C48 C44 -1.2(5) n
C41 C44 C48 N41 1.1(5) n
C48 N41 C49 C45 0.5(5) n
C41 C45 C49 N41 0.3(6) n
