#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002880.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_7002880
loop_
_publ_author_name
'Trokowski, Robert'
'Akine, Shigehisa'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Selective binding of benzenediol derivatives by simultaneous
 non-covalent interactions in bis-Pt(II) aza-aromatic host--guest
 system
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10359
_journal_page_last               10366
_journal_paper_doi               10.1039/b911602h
_journal_year                    2009
_chemical_formula_moiety         C86H93B4F16N8O10.50Pt2S5
_chemical_formula_sum            'C86 H93 B4 F16 N8 O10.5 Pt2 S5'
_chemical_formula_weight         2304.40
_chemical_name_common
(C32H22N4)2Pt2(BF4)4(C6H6O2)(Me2SO)5(C6H6)(H2O)3.5
_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                115.643(12)
_cell_angle_beta                 92.584(12)
_cell_angle_gamma                100.460(9)
_cell_formula_units_Z            1
_cell_length_a                   10.396(2)
_cell_length_b                   17.035(5)
_cell_length_c                   18.221(6)
_cell_measurement_reflns_used    26939
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.05
_cell_volume                     2832.7(14)
_computing_cell_refinement       'Rapid AUTO (Rigaku Corp.)'
_computing_data_collection       'Rapid AUTO (Rigaku Corp.)'
_computing_data_reduction        'Rapid AUTO (Rigaku Corp.)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26939
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_correction_T_min  0.3524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.671
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12293
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1561P)²+7.0196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                10356
_reflns_number_total             12293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911602h.txt
_cod_data_source_block           1-meta-BF4
_cod_original_cell_volume        2832.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C86 H93 B4 F16 N8 O10.50 Pt2 S5'
_cod_database_code               7002880
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
Pt1 Pt 0.86332(3) 0.566892(16) 0.405755(18) 0.04206(14) Uani 1 1 d . . .
N1 N 0.8490(6) 0.6234(4) 0.5264(5) 0.0417(14) Uani 1 1 d . . .
C1 C 0.8319(7) 0.5635(5) 0.5588(5) 0.0412(16) Uani 1 1 d . . .
C2 C 0.8257(7) 0.5904(5) 0.6401(5) 0.0455(17) Uani 1 1 d . . .
H1 H 0.8134 0.5480 0.6613 0.055 Uiso 1 1 calc R . .
C3 C 0.8376(8) 0.6815(6) 0.6926(6) 0.0491(18) Uani 1 1 d . . .
H2 H 0.8335 0.7014 0.7496 0.059 Uiso 1 1 calc R . .
C4 C 0.8551(9) 0.7409(6) 0.6604(6) 0.051(2) Uani 1 1 d . . .
H3 H 0.8648 0.8028 0.6951 0.062 Uiso 1 1 calc R . .
C5 C 0.8587(7) 0.7106(5) 0.5772(6) 0.0446(17) Uani 1 1 d . . .
H4 H 0.8684 0.7522 0.5551 0.054 Uiso 1 1 calc R . .
N2 N 0.8416(6) 0.4618(4) 0.4234(4) 0.0379(13) Uani 1 1 d . . .
C6 C 0.8231(7) 0.4698(5) 0.4977(5) 0.0380(15) Uani 1 1 d . . .
C7 C 0.7996(7) 0.3958(5) 0.5116(5) 0.0396(15) Uani 1 1 d . . .
H5 H 0.7871 0.4013 0.5648 0.048 Uiso 1 1 calc R . .
C8 C 0.7943(7) 0.3107(5) 0.4448(5) 0.0416(17) Uani 1 1 d . . .
C9 C 0.8155(7) 0.3053(5) 0.3694(5) 0.0406(16) Uani 1 1 d . . .
H6 H 0.8150 0.2493 0.3245 0.049 Uiso 1 1 calc R . .
C10 C 0.8376(7) 0.3822(5) 0.3592(5) 0.0437(17) Uani 1 1 d . . .
N3 N 0.8714(8) 0.4761(5) 0.2908(5) 0.0507(16) Uani 1 1 d . . .
C11 C 0.8573(9) 0.3909(6) 0.2824(5) 0.0484(18) Uani 1 1 d . . .
C12 C 0.8623(10) 0.3214(6) 0.2084(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.8535 0.2629 0.2038 0.069 Uiso 1 1 calc R . .
C13 C 0.8801(15) 0.3363(8) 0.1412(7) 0.082(4) Uani 1 1 d . . .
H8 H 0.8855 0.2891 0.0894 0.098 Uiso 1 1 calc R . .
C14 C 0.8900(17) 0.4225(9) 0.1515(8) 0.087(4) Uani 1 1 d . . .
H9 H 0.8984 0.4346 0.1055 0.105 Uiso 1 1 calc R . .
C15 C 0.8879(12) 0.4887(7) 0.2247(7) 0.067(3) Uani 1 1 d . . .
H10 H 0.8988 0.5475 0.2300 0.081 Uiso 1 1 calc R . .
C16 C 0.7636(7) 0.2307(5) 0.4594(6) 0.0450(17) Uani 1 1 d . . .
C17 C 0.6733(7) 0.2252(5) 0.5108(5) 0.0405(15) Uani 1 1 d . . .
H11 H 0.6319 0.2735 0.5377 0.049 Uiso 1 1 calc R . .
C18 C 0.6416(8) 0.1497(5) 0.5242(6) 0.0468(18) Uani 1 1 d . . .
C19 C 0.7089(9) 0.0807(6) 0.4864(6) 0.051(2) Uani 1 1 d . . .
H12 H 0.6910 0.0296 0.4962 0.061 Uiso 1 1 calc R . .
C20 C 0.7989(8) 0.0863(5) 0.4361(6) 0.056(2) Uani 1 1 d . . .
H13 H 0.8440 0.0394 0.4120 0.068 Uiso 1 1 calc R . .
C21 C 0.8268(7) 0.1598(5) 0.4188(6) 0.0464(18) Uani 1 1 d . . .
H14 H 0.8862 0.1618 0.3812 0.056 Uiso 1 1 calc R . .
C22 C 0.5394(8) 0.1448(5) 0.5776(6) 0.0476(18) Uani 1 1 d . . .
C23 C 0.4281(8) 0.1768(5) 0.5741(5) 0.0441(17) Uani 1 1 d . . .
H15 H 0.4151 0.2002 0.5362 0.053 Uiso 1 1 calc R . .
C24 C 0.3347(8) 0.1751(5) 0.6257(5) 0.0447(17) Uani 1 1 d . . .
C25 C 0.3532(9) 0.1403(6) 0.6807(6) 0.053(2) Uani 1 1 d . . .
H16 H 0.2893 0.1384 0.7160 0.064 Uiso 1 1 calc R . .
C26 C 0.4665(10) 0.1083(7) 0.6837(7) 0.062(2) Uani 1 1 d . . .
H17 H 0.4811 0.0856 0.7219 0.075 Uiso 1 1 calc R . .
C27 C 0.5577(9) 0.1094(6) 0.6310(6) 0.057(2) Uani 1 1 d . . .
H18 H 0.6333 0.0856 0.6319 0.069 Uiso 1 1 calc R . .
C28 C 0.2148(8) 0.2100(5) 0.6233(5) 0.0446(17) Uani 1 1 d . . .
C29 C 0.2214(8) 0.2861(5) 0.6116(5) 0.0455(17) Uani 1 1 d . . .
H19 H 0.3034 0.3134 0.6028 0.055 Uiso 1 1 calc R . .
N4 N 0.1184(7) 0.3224(4) 0.6122(5) 0.0440(15) Uani 1 1 d . . .
C30 C 0.0006(8) 0.2851(6) 0.6251(5) 0.0475(18) Uani 1 1 d . . .
H20 H -0.0721 0.3126 0.6285 0.057 Uiso 1 1 calc R . .
C31 C -0.0145(9) 0.2074(6) 0.6334(6) 0.0501(19) Uani 1 1 d . . .
H21 H -0.0988 0.1800 0.6395 0.060 Uiso 1 1 calc R . .
C32 C 0.0913(9) 0.1695(5) 0.6329(6) 0.0499(19) Uani 1 1 d . . .
H22 H 0.0808 0.1162 0.6390 0.060 Uiso 1 1 calc R . .
C33 C 0.4805(9) 0.4389(10) 0.5217(10) 0.064(5) Uani 0.50 1 d PDU A -1
C34 C 0.4974(12) 0.4728(10) 0.4673(12) 0.076(5) Uani 0.50 1 d PDU A -1
H23 H 0.4994 0.4345 0.4111 0.092 Uiso 0.50 1 calc PR A -1
C35 C 0.5116(12) 0.5619(10) 0.4933(14) 0.104(10) Uani 0.50 1 d PDU A -1
C36 C 0.5085(12) 0.6162(11) 0.5733(12) 0.097(6) Uani 0.50 1 d PDU A -1
H24 H 0.5179 0.6785 0.5913 0.117 Uiso 0.50 1 calc PR A -1
C37 C 0.4920(13) 0.5822(12) 0.6276(12) 0.094(6) Uani 0.50 1 d PDU A -1
H25 H 0.4906 0.6206 0.6838 0.113 Uiso 0.50 1 calc PR A -1
C38 C 0.4775(11) 0.4934(11) 0.6019(10) 0.090(6) Uani 0.50 1 d PDU A -1
H26 H 0.4651 0.4693 0.6400 0.108 Uiso 0.50 1 calc PR A -1
O1 O 0.4655(13) 0.3476(10) 0.4963(11) 0.079(4) Uani 0.50 1 d PDU A -1
H27 H 0.4715 0.3220 0.4459 0.118 Uiso 0.50 1 calc PR A -1
O2 O 0.5292(19) 0.5986(14) 0.4380(16) 0.128(7) Uani 0.50 1 d PDU A -1
H28 H 0.5123 0.5573 0.3896 0.192 Uiso 0.50 1 calc PR A -1
B1 B 0.1272(17) 0.0195(13) 0.3320(13) 0.070(6) Uiso 0.547(16) 1 d PD B 1
F1 F 0.1797(16) -0.0410(10) 0.3427(10) 0.095(5) Uiso 0.547(16) 1 d PD B 1
F2 F -0.0053(14) -0.0103(11) 0.3126(9) 0.088(4) Uiso 0.547(16) 1 d PD B 1
F3 F 0.137(3) 0.0990(17) 0.3984(15) 0.171(10) Uiso 0.547(16) 1 d PD B 1
F4 F 0.165(2) 0.0393(15) 0.2711(13) 0.141(8) Uiso 0.547(16) 1 d PD B 1
B2 B 0.1544(18) 0.0338(12) 0.3595(12) 0.052(5) Uiso 0.453(16) 1 d PD B 2
F5 F 0.122(3) 0.0160(17) 0.4226(14) 0.124(8) Uiso 0.453(16) 1 d PD B 2
F6 F 0.045(2) 0.0487(18) 0.3304(14) 0.113(7) Uiso 0.453(16) 1 d PD B 2
F7 F 0.237(2) 0.1157(12) 0.3935(12) 0.101(6) Uiso 0.453(16) 1 d PD B 2
F8 F 0.207(3) -0.0288(17) 0.3017(16) 0.140(9) Uiso 0.453(16) 1 d PD B 2
B3 B 0.8234(17) 0.7805(10) 0.9433(8) 0.119(5) Uani 1 1 d DU . .
F9 F 0.783(2) 0.8398(15) 0.9318(17) 0.337(13) Uani 1 1 d DU . .
F10 F 0.9447(16) 0.8052(12) 0.9635(15) 0.314(13) Uani 1 1 d DU . .
F11 F 0.793(2) 0.7096(12) 0.8813(9) 0.334(13) Uani 1 1 d DU . .
F12 F 0.767(2) 0.7739(15) 0.9993(9) 0.281(10) Uani 1 1 d DU . .
S1 S 0.8233(5) 0.0435(2) 0.1420(2) 0.1038(14) Uani 1 1 d D . .
C39 C 0.778(2) -0.0370(8) 0.1747(10) 0.110(6) Uani 1 1 d D . .
H29 H 0.6863 -0.0401 0.1857 0.165 Uiso 1 1 calc R . .
H30 H 0.8359 -0.0217 0.2252 0.165 Uiso 1 1 calc R . .
H31 H 0.7861 -0.0950 0.1320 0.165 Uiso 1 1 calc R . .
C40 C 0.9810(15) 0.0309(11) 0.1299(13) 0.133(7) Uani 1 1 d D . .
H32 H 1.0255 0.0729 0.1105 0.199 Uiso 1 1 calc R . .
H33 H 0.9795 -0.0304 0.0894 0.199 Uiso 1 1 calc R . .
H34 H 1.0287 0.0431 0.1826 0.199 Uiso 1 1 calc R . .
O3 O 0.8393(15) 0.1332(6) 0.2157(7) 0.129(5) Uani 1 1 d D . .
S2 S 0.6983(13) 0.4194(8) 0.7447(7) 0.135(4) Uiso 0.557(18) 1 d PD C 1
C41 C 0.723(4) 0.336(2) 0.772(2) 0.141(14) Uiso 0.557(18) 1 d PD C 1
H35 H 0.6952 0.2775 0.7238 0.211 Uiso 0.557(18) 1 calc PR C 1
H36 H 0.6716 0.3374 0.8158 0.211 Uiso 0.557(18) 1 calc PR C 1
H37 H 0.8173 0.3463 0.7910 0.211 Uiso 0.557(18) 1 calc PR C 1
C42 C 0.759(4) 0.499(2) 0.8460(14) 0.171(18) Uiso 0.557(18) 1 d PD C 1
H38 H 0.7568 0.5585 0.8518 0.256 Uiso 0.557(18) 1 calc PR C 1
H39 H 0.8495 0.4963 0.8597 0.256 Uiso 0.557(18) 1 calc PR C 1
H40 H 0.7031 0.4860 0.8833 0.256 Uiso 0.557(18) 1 calc PR C 1
O4 O 0.8255(19) 0.4342(13) 0.7067(12) 0.062(5) Uiso 0.443(18) 1 d PD C 1
S3 S 0.7681(11) 0.4314(6) 0.7773(6) 0.092(4) Uiso 0.443(18) 1 d PD C 2
C43 C 0.626(3) 0.354(2) 0.767(2) 0.132(15) Uiso 0.443(18) 1 d PD C 2
H41 H 0.6457 0.2949 0.7460 0.198 Uiso 0.443(18) 1 calc PR C 2
H42 H 0.5582 0.3541 0.7275 0.198 Uiso 0.443(18) 1 calc PR C 2
H43 H 0.5951 0.3705 0.8200 0.198 Uiso 0.443(18) 1 calc PR C 2
C44 C 0.694(4) 0.520(2) 0.817(3) 0.146(18) Uiso 0.443(18) 1 d PD C 2
H44 H 0.7577 0.5746 0.8266 0.220 Uiso 0.443(18) 1 calc PR C 2
H45 H 0.6644 0.5254 0.8687 0.220 Uiso 0.443(18) 1 calc PR C 2
H46 H 0.6183 0.5102 0.7776 0.220 Uiso 0.443(18) 1 calc PR C 2
O5 O 0.7847(17) 0.4188(10) 0.6899(8) 0.057(4) Uiso 0.557(18) 1 d PD C 2
S4 S 0.4187(6) 0.1652(5) 0.2781(6) 0.101(2) Uani 0.50 1 d PDU D 1
C45 C 0.5113(14) 0.1324(10) 0.1982(9) 0.049(3) Uani 0.50 1 d PDU D 1
H47 H 0.4974 0.1624 0.1641 0.074 Uiso 0.50 1 calc PR D 1
H48 H 0.4841 0.0675 0.1646 0.074 Uiso 0.50 1 calc PR D 1
H49 H 0.6051 0.1486 0.2204 0.074 Uiso 0.50 1 calc PR D 1
C46 C 0.483(2) 0.0957(14) 0.3087(14) 0.082(5) Uani 0.50 1 d PDU D 1
H50 H 0.4475 0.0978 0.3583 0.124 Uiso 0.50 1 calc PR D 1
H51 H 0.5796 0.1156 0.3206 0.124 Uiso 0.50 1 calc PR D 1
H52 H 0.4590 0.0344 0.2647 0.124 Uiso 0.50 1 calc PR D 1
O6 O 0.4964(17) 0.2567(10) 0.3427(12) 0.110(7) Uani 0.50 1 d PD D 1
C47 C 0.543(2) 0.1593(18) 0.9788(15) 0.113(11) Uiso 0.50 1 d PD . .
H53 H 0.4671 0.1719 1.0051 0.136 Uiso 0.50 1 calc PR . .
C48 C 0.574(3) 0.1876(17) 0.9202(16) 0.112(10) Uiso 0.50 1 d PD . .
H54 H 0.5192 0.2197 0.9064 0.135 Uiso 0.50 1 calc PR . .
C49 C 0.682(3) 0.1702(19) 0.8819(16) 0.140(14) Uiso 0.50 1 d PD . .
H55 H 0.7028 0.1899 0.8416 0.168 Uiso 0.50 1 calc PR . .
C50 C 0.760(2) 0.1236(18) 0.9024(16) 0.112(10) Uiso 0.50 1 d PD . .
H56 H 0.8361 0.1111 0.8758 0.135 Uiso 0.50 1 calc PR . .
C51 C 0.731(3) 0.0954(18) 0.9602(18) 0.148(15) Uiso 0.50 1 d PD . .
H57 H 0.7856 0.0633 0.9737 0.178 Uiso 0.50 1 calc PR . .
C52 C 0.621(3) 0.1130(18) 0.9995(16) 0.123(12) Uiso 0.50 1 d PD . .
H58 H 0.6005 0.0935 1.0400 0.148 Uiso 0.50 1 calc PR . .
O7 O 0.460(2) 0.4257(14) 0.2210(13) 0.097(5) Uiso 0.50 1 d P E 1
O8 O 0.502(10) 0.385(7) 0.106(6) 0.23(4) Uiso 0.25 1 d P F 2
O9 O 0.983(3) 0.641(2) 0.071(2) 0.098(8) Uiso 0.33 1 d P G 1
O10 O 0.960(6) 0.763(4) 0.148(3) 0.172(19) Uiso 0.33 1 d P H 2
O11 O 0.882(4) 0.653(2) 0.098(2) 0.112(10) Uiso 0.33 1 d P I 3
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N2 Pt1 N1 81.1(3) . . ?
N2 Pt1 N3 81.0(3) . . ?
N1 Pt1 N3 162.0(3) . . ?
N2 Pt1 N4 178.6(2) . 2_666 ?
N1 Pt1 N4 98.4(3) . 2_666 ?
N3 Pt1 N4 99.6(3) . 2_666 ?
C5 N1 C1 118.5(7) . . ?
C5 N1 Pt1 128.1(6) . . ?
C1 N1 Pt1 113.3(5) . . ?
C2 C1 N1 121.4(7) . . ?
C2 C1 C6 124.5(7) . . ?
N1 C1 C6 114.0(7) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 H1 120.3 . . ?
C3 C2 H1 120.3 . . ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H2 120.5 . . ?
C2 C3 H2 120.5 . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 H3 120.2 . . ?
C5 C4 H3 120.2 . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 H4 119.1 . . ?
C4 C5 H4 119.1 . . ?
C6 N2 C10 122.2(7) . . ?
C6 N2 Pt1 118.6(5) . . ?
C10 N2 Pt1 119.1(6) . . ?
N2 C6 C7 120.3(7) . . ?
N2 C6 C1 112.9(7) . . ?
C7 C6 C1 126.8(7) . . ?
C6 C7 C8 118.7(8) . . ?
C6 C7 H5 120.6 . . ?
C8 C7 H5 120.6 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 C16 122.3(7) . . ?
C7 C8 C16 118.5(8) . . ?
C8 C9 C10 119.3(7) . . ?
C8 C9 H6 120.3 . . ?
C10 C9 H6 120.3 . . ?
N2 C10 C9 120.2(8) . . ?
N2 C10 C11 111.8(7) . . ?
C9 C10 C11 128.1(7) . . ?
C15 N3 C11 117.9(8) . . ?
C15 N3 Pt1 128.5(6) . . ?
C11 N3 Pt1 113.6(6) . . ?
C12 C11 N3 121.0(8) . . ?
C12 C11 C10 124.4(8) . . ?
N3 C11 C10 114.6(7) . . ?
C11 C12 C13 119.9(9) . . ?
C11 C12 H7 120.0 . . ?
C13 C12 H7 120.0 . . ?
C12 C13 C14 117.4(10) . . ?
C12 C13 H8 121.3 . . ?
C14 C13 H8 121.3 . . ?
C15 C14 C13 120.9(11) . . ?
C15 C14 H9 119.5 . . ?
C13 C14 H9 119.5 . . ?
N3 C15 C14 122.8(10) . . ?
N3 C15 H10 118.6 . . ?
C14 C15 H10 118.6 . . ?
C17 C16 C21 120.6(7) . . ?
C17 C16 C8 120.3(7) . . ?
C21 C16 C8 119.1(7) . . ?
C16 C17 C18 121.0(7) . . ?
C16 C17 H11 119.5 . . ?
C18 C17 H11 119.5 . . ?
C17 C18 C19 118.2(8) . . ?
C17 C18 C22 119.4(7) . . ?
C19 C18 C22 122.4(8) . . ?
C20 C19 C18 120.8(8) . . ?
C20 C19 H12 119.6 . . ?
C18 C19 H12 119.6 . . ?
C19 C20 C21 121.5(8) . . ?
C19 C20 H13 119.2 . . ?
C21 C20 H13 119.2 . . ?
C20 C21 C16 117.7(8) . . ?
C20 C21 H14 121.2 . . ?
C16 C21 H14 121.2 . . ?
C27 C22 C23 120.3(9) . . ?
C27 C22 C18 119.6(8) . . ?
C23 C22 C18 120.0(7) . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H15 119.9 . . ?
C24 C23 H15 119.9 . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 C28 120.9(7) . . ?
C25 C24 C28 119.2(7) . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H16 120.4 . . ?
C26 C25 H16 120.4 . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H17 119.9 . . ?
C25 C26 H17 119.9 . . ?
C22 C27 C26 120.2(9) . . ?
C22 C27 H18 119.9 . . ?
C26 C27 H18 119.9 . . ?
C29 C28 C32 116.9(7) . . ?
C29 C28 C24 120.6(7) . . ?
C32 C28 C24 122.5(7) . . ?
N4 C29 C28 123.1(7) . . ?
N4 C29 H19 118.4 . . ?
C28 C29 H19 118.4 . . ?
C29 N4 C30 119.5(7) . . ?
C29 N4 Pt1 120.5(5) . 2_666 ?
C30 N4 Pt1 120.0(5) . 2_666 ?
N4 C30 C31 120.4(8) . . ?
N4 C30 H20 119.8 . . ?
C31 C30 H20 119.8 . . ?
C32 C31 C30 120.4(8) . . ?
C32 C31 H21 119.8 . . ?
C30 C31 H21 119.8 . . ?
C31 C32 C28 119.4(8) . . ?
C31 C32 H22 120.3 . . ?
C28 C32 H22 120.3 . . ?
C34 C33 C38 120.3(9) . . ?
C34 C33 O1 120.5(11) . . ?
C38 C33 O1 119.2(11) . . ?
C33 C34 C35 119.6(10) . . ?
C33 C34 H23 120.2 . . ?
C35 C34 H23 120.2 . . ?
C36 C35 C34 120.1(9) . . ?
C36 C35 O2 119.3(11) . . ?
C34 C35 O2 120.6(11) . . ?
C37 C36 C35 120.2(10) . . ?
C37 C36 H24 119.9 . . ?
C35 C36 H24 119.9 . . ?
C36 C37 C38 120.0(10) . . ?
C36 C37 H25 120.0 . . ?
C38 C37 H25 120.0 . . ?
C37 C38 C33 119.8(10) . . ?
C37 C38 H26 120.1 . . ?
C33 C38 H26 120.1 . . ?
C33 O1 H27 109.5 . . ?
C35 O2 H28 109.5 . . ?
F1 B1 F4 116.9(18) . . ?
F1 B1 F3 117(2) . . ?
F4 B1 F3 106(2) . . ?
F1 B1 F2 109.4(16) . . ?
F4 B1 F2 104.4(18) . . ?
F3 B1 F2 101.4(19) . . ?
F6 B2 F5 105.8(19) . . ?
F6 B2 F7 102.6(19) . . ?
F5 B2 F7 106(2) . . ?
F6 B2 F8 114(2) . . ?
F5 B2 F8 114(2) . . ?
F7 B2 F8 112.2(19) . . ?
F11 B3 F12 109.6(13) . . ?
F11 B3 F10 111.5(13) . . ?
F12 B3 F10 111.2(13) . . ?
F11 B3 F9 110.1(13) . . ?
F12 B3 F9 106.2(12) . . ?
F10 B3 F9 108.2(13) . . ?
O3 S1 C40 104.1(8) . . ?
O3 S1 C39 107.4(7) . . ?
C40 S1 C39 96.8(9) . . ?
S1 C39 H29 109.5 . . ?
S1 C39 H30 109.5 . . ?
H29 C39 H30 109.5 . . ?
S1 C39 H31 109.5 . . ?
H29 C39 H31 109.5 . . ?
H30 C39 H31 109.5 . . ?
S1 C40 H32 109.5 . . ?
S1 C40 H33 109.5 . . ?
H32 C40 H33 109.5 . . ?
S1 C40 H34 109.5 . . ?
H32 C40 H34 109.5 . . ?
H33 C40 H34 109.5 . . ?
O4 S2 C42 97.4(14) . . ?
O4 S2 C41 101.2(14) . . ?
C42 S2 C41 88.9(14) . . ?
S2 C41 H35 109.5 . . ?
S2 C41 H36 109.5 . . ?
H35 C41 H36 109.5 . . ?
S2 C41 H37 109.5 . . ?
H35 C41 H37 109.5 . . ?
H36 C41 H37 109.5 . . ?
S2 C42 H38 109.5 . . ?
S2 C42 H39 109.5 . . ?
H38 C42 H39 109.5 . . ?
S2 C42 H40 109.5 . . ?
H38 C42 H40 109.5 . . ?
H39 C42 H40 109.5 . . ?
O5 S3 C44 104.0(15) . . ?
O5 S3 C43 105.4(14) . . ?
C44 S3 C43 93.7(15) . . ?
S3 C43 H41 109.5 . . ?
S3 C43 H42 109.5 . . ?
H41 C43 H42 109.5 . . ?
S3 C43 H43 109.5 . . ?
H41 C43 H43 109.5 . . ?
H42 C43 H43 109.5 . . ?
S3 C44 H44 109.5 . . ?
S3 C44 H45 109.5 . . ?
H44 C44 H45 109.5 . . ?
S3 C44 H46 109.5 . . ?
H44 C44 H46 109.5 . . ?
H45 C44 H46 109.5 . . ?
O6 S4 C45 106.1(9) . . ?
O6 S4 C46 100.7(12) . . ?
C45 S4 C46 86.6(10) . . ?
S4 C45 H47 109.5 . . ?
S4 C45 H48 109.5 . . ?
H47 C45 H48 109.5 . . ?
S4 C45 H49 109.5 . . ?
H47 C45 H49 109.5 . . ?
H48 C45 H49 109.5 . . ?
S4 C46 H50 109.5 . . ?
S4 C46 H51 109.5 . . ?
H50 C46 H51 109.5 . . ?
S4 C46 H52 109.5 . . ?
H50 C46 H52 109.5 . . ?
H51 C46 H52 109.5 . . ?
C52 C47 C48 120.3(12) . . ?
C52 C47 H53 119.9 . . ?
C48 C47 H53 119.9 . . ?
C49 C48 C47 120.7(12) . . ?
C49 C48 H54 119.6 . . ?
C47 C48 H54 119.6 . . ?
C48 C49 C50 119.2(12) . . ?
C48 C49 H55 120.4 . . ?
C50 C49 H55 120.4 . . ?
C51 C50 C49 120.5(12) . . ?
C51 C50 H56 119.8 . . ?
C49 C50 H56 119.8 . . ?
C50 C51 C52 120.6(12) . . ?
C50 C51 H57 119.7 . . ?
C52 C51 H57 119.7 . . ?
C47 C52 C51 118.7(12) . . ?
C47 C52 H58 120.7 . . ?
C51 C52 H58 120.7 . . ?
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 N2 1.929(6) . ?
Pt1 N1 2.008(7) . ?
Pt1 N3 2.012(8) . ?
Pt1 N4 2.027(7) 2_666 ?
N1 C5 1.348(10) . ?
N1 C1 1.374(10) . ?
C1 C2 1.356(12) . ?
C1 C6 1.482(9) . ?
C2 C3 1.404(11) . ?
C2 H1 0.9500 . ?
C3 C4 1.362(13) . ?
C3 H2 0.9500 . ?
C4 C5 1.379(13) . ?
C4 H3 0.9500 . ?
C5 H4 0.9500 . ?
N2 C6 1.326(11) . ?
N2 C10 1.346(10) . ?
C6 C7 1.373(10) . ?
C7 C8 1.422(11) . ?
C7 H5 0.9500 . ?
C8 C9 1.367(12) . ?
C8 C16 1.481(11) . ?
C9 C10 1.382(11) . ?
C9 H6 0.9500 . ?
C10 C11 1.490(12) . ?
N3 C15 1.323(13) . ?
N3 C11 1.371(11) . ?
C11 C12 1.366(12) . ?
C12 C13 1.369(15) . ?
C12 H7 0.9500 . ?
C13 C14 1.382(16) . ?
C13 H8 0.9500 . ?
C14 C15 1.327(16) . ?
C14 H9 0.9500 . ?
C15 H10 0.9500 . ?
C16 C17 1.375(11) . ?
C16 C21 1.413(10) . ?
C17 C18 1.394(11) . ?
C17 H11 0.9500 . ?
C18 C19 1.409(12) . ?
C18 C22 1.489(12) . ?
C19 C20 1.359(14) . ?
C19 H12 0.9500 . ?
C20 C21 1.402(12) . ?
C20 H13 0.9500 . ?
C21 H14 0.9500 . ?
C22 C27 1.371(12) . ?
C22 C23 1.376(12) . ?
C23 C24 1.387(11) . ?
C23 H15 0.9500 . ?
C24 C25 1.390(12) . ?
C24 C28 1.482(11) . ?
C25 C26 1.393(13) . ?
C25 H16 0.9500 . ?
C26 C27 1.383(14) . ?
C26 H17 0.9500 . ?
C27 H18 0.9500 . ?
C28 C29 1.392(11) . ?
C28 C32 1.400(12) . ?
C29 N4 1.328(10) . ?
C29 H19 0.9500 . ?
N4 C30 1.353(10) . ?
N4 Pt1 2.027(7) 2_666 ?
C30 C31 1.377(12) . ?
C30 H20 0.9500 . ?
C31 C32 1.372(13) . ?
C31 H21 0.9500 . ?
C32 H22 0.9500 . ?
C33 C34 1.350(15) . ?
C33 C38 1.356(15) . ?
C33 O1 1.391(18) . ?
C34 C35 1.357(14) . ?
C34 H23 0.9500 . ?
C35 C36 1.352(16) . ?
C35 O2 1.40(2) . ?
C36 C37 1.349(15) . ?
C36 H24 0.9500 . ?
C37 C38 1.352(15) . ?
C37 H25 0.9500 . ?
C38 H26 0.9500 . ?
O1 H27 0.8400 . ?
O2 H28 0.8400 . ?
B1 F1 1.329(14) . ?
B1 F4 1.347(14) . ?
B1 F3 1.351(15) . ?
B1 F2 1.352(14) . ?
B2 F6 1.347(15) . ?
B2 F5 1.351(15) . ?
B2 F7 1.355(15) . ?
B2 F8 1.357(15) . ?
B3 F11 1.218(14) . ?
B3 F12 1.233(14) . ?
B3 F10 1.238(14) . ?
B3 F9 1.252(14) . ?
S1 O3 1.509(8) . ?
S1 C40 1.703(15) . ?
S1 C39 1.719(13) . ?
C39 H29 0.9800 . ?
C39 H30 0.9800 . ?
C39 H31 0.9800 . ?
C40 H32 0.9800 . ?
C40 H33 0.9800 . ?
C40 H34 0.9800 . ?
S2 O4 1.551(13) . ?
S2 C42 1.75(2) . ?
S2 C41 1.749(18) . ?
C41 H35 0.9800 . ?
C41 H36 0.9800 . ?
C41 H37 0.9800 . ?
C42 H38 0.9800 . ?
C42 H39 0.9800 . ?
C42 H40 0.9800 . ?
S3 O5 1.534(12) . ?
S3 C44 1.71(2) . ?
S3 C43 1.725(18) . ?
C43 H41 0.9800 . ?
C43 H42 0.9800 . ?
C43 H43 0.9800 . ?
C44 H44 0.9800 . ?
C44 H45 0.9800 . ?
C44 H46 0.9800 . ?
S4 O6 1.529(13) . ?
S4 C45 1.726(14) . ?
S4 C46 1.729(18) . ?
C45 H47 0.9800 . ?
C45 H48 0.9800 . ?
C45 H49 0.9800 . ?
C46 H50 0.9800 . ?
C46 H51 0.9800 . ?
C46 H52 0.9800 . ?
C47 C52 1.374(17) . ?
C47 C48 1.377(17) . ?
C47 H53 0.9500 . ?
C48 C49 1.358(17) . ?
C48 H54 0.9500 . ?
C49 C50 1.379(17) . ?
C49 H55 0.9500 . ?
C50 C51 1.360(17) . ?
C50 H56 0.9500 . ?
C51 C52 1.381(17) . ?
C51 H57 0.9500 . ?
C52 H58 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
N2 Pt1 N1 C5 177.4(7) . . . . ?
N3 Pt1 N1 C5 176.6(8) . . . . ?
N4 Pt1 N1 C5 -3.9(7) 2_666 . . . ?
N2 Pt1 N1 C1 -0.1(5) . . . . ?
N3 Pt1 N1 C1 -0.9(11) . . . . ?
N4 Pt1 N1 C1 178.6(5) 2_666 . . . ?
C5 N1 C1 C2 -0.5(11) . . . . ?
Pt1 N1 C1 C2 177.3(6) . . . . ?
C5 N1 C1 C6 -179.7(6) . . . . ?
Pt1 N1 C1 C6 -1.9(8) . . . . ?
N1 C1 C2 C3 -0.3(11) . . . . ?
C6 C1 C2 C3 178.8(7) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C5 1.0(13) . . . . ?
C1 N1 C5 C4 1.5(11) . . . . ?
Pt1 N1 C5 C4 -175.8(6) . . . . ?
C3 C4 C5 N1 -1.8(12) . . . . ?
N1 Pt1 N2 C6 2.5(5) . . . . ?
N3 Pt1 N2 C6 -177.8(6) . . . . ?
N4 Pt1 N2 C6 -63(10) 2_666 . . . ?
N1 Pt1 N2 C10 178.5(6) . . . . ?
N3 Pt1 N2 C10 -1.7(6) . . . . ?
N4 Pt1 N2 C10 113(10) 2_666 . . . ?
C10 N2 C6 C7 0.3(10) . . . . ?
Pt1 N2 C6 C7 176.2(5) . . . . ?
C10 N2 C6 C1 180.0(6) . . . . ?
Pt1 N2 C6 C1 -4.1(8) . . . . ?
C2 C1 C6 N2 -175.3(7) . . . . ?
N1 C1 C6 N2 3.9(9) . . . . ?
C2 C1 C6 C7 4.4(12) . . . . ?
N1 C1 C6 C7 -176.5(7) . . . . ?
N2 C6 C7 C8 -0.5(10) . . . . ?
C1 C6 C7 C8 179.8(7) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C6 C7 C8 C16 -177.6(6) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C16 C8 C9 C10 177.0(7) . . . . ?
C6 N2 C10 C9 -0.8(11) . . . . ?
Pt1 N2 C10 C9 -176.7(5) . . . . ?
C6 N2 C10 C11 178.3(6) . . . . ?
Pt1 N2 C10 C11 2.4(8) . . . . ?
C8 C9 C10 N2 1.7(11) . . . . ?
C8 C9 C10 C11 -177.3(7) . . . . ?
N2 Pt1 N3 C15 -179.6(10) . . . . ?
N1 Pt1 N3 C15 -178.8(9) . . . . ?
N4 Pt1 N3 C15 1.7(10) 2_666 . . . ?
N2 Pt1 N3 C11 0.5(6) . . . . ?
N1 Pt1 N3 C11 1.3(13) . . . . ?
N4 Pt1 N3 C11 -178.2(6) 2_666 . . . ?
C15 N3 C11 C12 1.0(14) . . . . ?
Pt1 N3 C11 C12 -179.1(7) . . . . ?
C15 N3 C11 C10 -179.3(9) . . . . ?
Pt1 N3 C11 C10 0.6(9) . . . . ?
N2 C10 C11 C12 177.8(8) . . . . ?
C9 C10 C11 C12 -3.2(14) . . . . ?
N2 C10 C11 N3 -1.9(10) . . . . ?
C9 C10 C11 N3 177.2(8) . . . . ?
N3 C11 C12 C13 -0.8(16) . . . . ?
C10 C11 C12 C13 179.6(10) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C11 N3 C15 C14 0.7(18) . . . . ?
Pt1 N3 C15 C14 -179.2(11) . . . . ?
C13 C14 C15 N3 -3(2) . . . . ?
C9 C8 C16 C17 -141.7(8) . . . . ?
C7 C8 C16 C17 37.3(11) . . . . ?
C9 C8 C16 C21 37.4(11) . . . . ?
C7 C8 C16 C21 -143.6(8) . . . . ?
C21 C16 C17 C18 -0.1(12) . . . . ?
C8 C16 C17 C18 178.9(7) . . . . ?
C16 C17 C18 C19 2.7(12) . . . . ?
C16 C17 C18 C22 -177.5(8) . . . . ?
C17 C18 C19 C20 -2.2(14) . . . . ?
C22 C18 C19 C20 178.1(9) . . . . ?
C18 C19 C20 C21 -1.0(15) . . . . ?
C19 C20 C21 C16 3.6(13) . . . . ?
C17 C16 C21 C20 -3.0(12) . . . . ?
C8 C16 C21 C20 177.9(8) . . . . ?
C17 C18 C22 C27 -140.1(9) . . . . ?
C19 C18 C22 C27 39.6(13) . . . . ?
C17 C18 C22 C23 39.0(12) . . . . ?
C19 C18 C22 C23 -141.3(9) . . . . ?
C27 C22 C23 C24 1.2(13) . . . . ?
C18 C22 C23 C24 -177.9(8) . . . . ?
C22 C23 C24 C25 -0.4(12) . . . . ?
C22 C23 C24 C28 179.4(8) . . . . ?
C23 C24 C25 C26 0.5(13) . . . . ?
C28 C24 C25 C26 -179.3(9) . . . . ?
C24 C25 C26 C27 -1.4(15) . . . . ?
C23 C22 C27 C26 -2.1(14) . . . . ?
C18 C22 C27 C26 177.0(9) . . . . ?
C25 C26 C27 C22 2.2(16) . . . . ?
C23 C24 C28 C29 -38.0(12) . . . . ?
C25 C24 C28 C29 141.9(9) . . . . ?
C23 C24 C28 C32 142.4(9) . . . . ?
C25 C24 C28 C32 -37.7(12) . . . . ?
C32 C28 C29 N4 2.4(13) . . . . ?
C24 C28 C29 N4 -177.2(8) . . . . ?
C28 C29 N4 C30 0.4(13) . . . . ?
C28 C29 N4 Pt1 -179.8(6) . . . 2_666 ?
C29 N4 C30 C31 -3.3(13) . . . . ?
Pt1 N4 C30 C31 176.8(7) 2_666 . . . ?
N4 C30 C31 C32 3.4(14) . . . . ?
C30 C31 C32 C28 -0.5(14) . . . . ?
C29 C28 C32 C31 -2.3(13) . . . . ?
C24 C28 C32 C31 177.3(8) . . . . ?
C38 C33 C34 C35 0.1(3) . . . . ?
O1 C33 C34 C35 179.9(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C33 C34 C35 O2 -179.9(3) . . . . ?
C34 C35 C36 C37 0.4(7) . . . . ?
O2 C35 C36 C37 -179.8(5) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C36 C37 C38 C33 0.5(9) . . . . ?
C34 C33 C38 C37 -0.3(7) . . . . ?
O1 C33 C38 C37 179.9(5) . . . . ?
C52 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C49 C50 C51 C52 0.0(9) . . . . ?
C48 C47 C52 C51 -0.2(7) . . . . ?
C50 C51 C52 C47 0.2(9) . . . . ?
