#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002879.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_7002879
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         C86H94B4F16N8O11Pt2S5
_chemical_formula_sum            'C86 H94 B4 F16 N8 O11 Pt2 S5'
_chemical_formula_weight         2313.41
_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                115.363(12)
_cell_angle_beta                 93.652(13)
_cell_angle_gamma                100.697(10)
_cell_formula_units_Z            1
_cell_length_a                   10.383(2)
_cell_length_b                   16.982(5)
_cell_length_c                   18.087(6)
_cell_measurement_reflns_used    26698
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.10
_cell_volume                     2794.6(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26698
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.074
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12136
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0819
_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)+(0.1463P)²+9.4561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                10296
_reflns_number_total             12136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911602h.txt
_cod_data_source_block           1-ortho-BF4
_cod_original_cell_volume        2794.8(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002879
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 0.86321(3) 0.566536(17) 0.403194(19) 0.04164(14) Uani 1 1 d . . .
N1 N 0.8531(6) 0.6224(4) 0.5239(5) 0.0404(14) Uani 1 1 d . . .
C1 C 0.8340(7) 0.5636(5) 0.5579(5) 0.0389(16) Uani 1 1 d . . .
C2 C 0.8283(7) 0.5908(5) 0.6397(5) 0.0432(17) Uani 1 1 d . . .
H1 H 0.8158 0.5482 0.6612 0.052 Uiso 1 1 calc R . .
C3 C 0.8405(9) 0.6801(6) 0.6916(6) 0.0501(19) Uani 1 1 d . . .
H2 H 0.8369 0.7001 0.7490 0.060 Uiso 1 1 calc R . .
C4 C 0.8581(9) 0.7399(5) 0.6582(6) 0.050(2) Uani 1 1 d . . .
H3 H 0.8673 0.8020 0.6929 0.060 Uiso 1 1 calc R . .
C5 C 0.8623(8) 0.7105(5) 0.5762(6) 0.0436(17) Uani 1 1 d . . .
H4 H 0.8721 0.7527 0.5543 0.052 Uiso 1 1 calc R . .
N2 N 0.8407(6) 0.4612(4) 0.4215(4) 0.0376(13) Uani 1 1 d . . .
C6 C 0.8233(7) 0.4701(5) 0.4967(5) 0.0381(15) Uani 1 1 d . . .
C7 C 0.7998(7) 0.3944(5) 0.5104(5) 0.0404(16) Uani 1 1 d . . .
H5 H 0.7889 0.3995 0.5639 0.048 Uiso 1 1 calc R . .
C8 C 0.7924(7) 0.3109(5) 0.4443(5) 0.0410(17) Uani 1 1 d . . .
C9 C 0.8143(8) 0.3048(5) 0.3667(6) 0.0453(18) Uani 1 1 d . . .
H6 H 0.8144 0.2486 0.3221 0.054 Uiso 1 1 calc R . .
C10 C 0.8359(7) 0.3821(5) 0.3559(6) 0.0433(17) Uani 1 1 d . . .
N3 N 0.8688(8) 0.4767(5) 0.2871(5) 0.0523(17) Uani 1 1 d . . .
C11 C 0.8531(9) 0.3892(6) 0.2789(6) 0.0485(18) Uani 1 1 d . . .
C12 C 0.8604(12) 0.3208(7) 0.2061(6) 0.064(2) Uani 1 1 d . . .
H7 H 0.8554 0.2627 0.2023 0.077 Uiso 1 1 calc R . .
C13 C 0.8751(16) 0.3349(9) 0.1369(8) 0.086(4) Uani 1 1 d . . .
H8 H 0.8755 0.2868 0.0845 0.103 Uiso 1 1 calc R . .
C14 C 0.8893(18) 0.4212(8) 0.1469(8) 0.090(4) Uani 1 1 d . . .
H9 H 0.9022 0.4336 0.1011 0.109 Uiso 1 1 calc R . .
C15 C 0.8850(14) 0.4888(8) 0.2216(7) 0.076(3) Uani 1 1 d . . .
H10 H 0.8943 0.5475 0.2263 0.091 Uiso 1 1 calc R . .
C16 C 0.7623(7) 0.2298(5) 0.4567(5) 0.0416(16) Uani 1 1 d . . .
C17 C 0.6717(8) 0.2252(5) 0.5098(5) 0.0458(18) Uani 1 1 d . . .
H11 H 0.6316 0.2739 0.5367 0.055 Uiso 1 1 calc R . .
C18 C 0.6403(8) 0.1493(5) 0.5235(6) 0.0475(19) Uani 1 1 d . . .
C19 C 0.7060(9) 0.0799(6) 0.4855(7) 0.052(2) Uani 1 1 d . . .
H12 H 0.6884 0.0287 0.4956 0.062 Uiso 1 1 calc R . .
C20 C 0.7930(9) 0.0858(6) 0.4354(7) 0.058(2) Uani 1 1 d . . .
H13 H 0.8371 0.0387 0.4111 0.069 Uiso 1 1 calc R . .
C21 C 0.8204(8) 0.1586(5) 0.4180(6) 0.0482(19) Uani 1 1 d . . .
H14 H 0.8786 0.1596 0.3798 0.058 Uiso 1 1 calc R . .
C22 C 0.5427(9) 0.1458(5) 0.5787(6) 0.0475(18) Uani 1 1 d . . .
C23 C 0.4290(8) 0.1768(5) 0.5749(6) 0.0440(17) Uani 1 1 d . . .
H15 H 0.4129 0.1985 0.5355 0.053 Uiso 1 1 calc R . .
C24 C 0.3375(8) 0.1763(5) 0.6287(6) 0.0442(17) Uani 1 1 d . . .
C25 C 0.3599(10) 0.1430(6) 0.6856(6) 0.055(2) Uani 1 1 d . . .
H16 H 0.2986 0.1424 0.7223 0.066 Uiso 1 1 calc R . .
C26 C 0.4725(10) 0.1111(7) 0.6877(7) 0.062(2) Uani 1 1 d . . .
H17 H 0.4880 0.0880 0.7261 0.074 Uiso 1 1 calc R . .
C27 C 0.5625(9) 0.1121(6) 0.6355(7) 0.057(2) Uani 1 1 d . . .
H18 H 0.6391 0.0897 0.6381 0.069 Uiso 1 1 calc R . .
C28 C 0.2175(8) 0.2110(6) 0.6248(6) 0.0459(17) Uani 1 1 d . . .
C29 C 0.2230(8) 0.2867(5) 0.6147(5) 0.0458(17) Uani 1 1 d . . .
H19 H 0.3053 0.3155 0.6074 0.055 Uiso 1 1 calc R . .
N4 N 0.1182(7) 0.3227(5) 0.6145(5) 0.0453(15) Uani 1 1 d . . .
C30 C 0.0004(9) 0.2828(6) 0.6265(6) 0.0508(19) Uani 1 1 d . . .
H20 H -0.0732 0.3094 0.6296 0.061 Uiso 1 1 calc R . .
C31 C -0.0137(9) 0.2047(7) 0.6341(7) 0.054(2) Uani 1 1 d . . .
H21 H -0.0977 0.1759 0.6394 0.065 Uiso 1 1 calc R . .
C32 C 0.0943(9) 0.1680(6) 0.6339(6) 0.050(2) Uani 1 1 d . . .
H22 H 0.0855 0.1144 0.6398 0.060 Uiso 1 1 calc R . .
O1 O 0.4661(14) 0.4875(15) 0.6469(12) 0.118(6) Uani 0.50 1 d PDU A -1
H23 H 0.4697 0.5336 0.6913 0.177 Uiso 0.50 1 calc PR A -1
O2 O 0.4660(14) 0.3641(11) 0.5040(12) 0.091(5) Uani 0.50 1 d PDU A -1
H24 H 0.4693 0.3289 0.4548 0.137 Uiso 0.50 1 calc PR A -1
C33 C 0.4826(10) 0.5086(11) 0.5905(10) 0.086(5) Uani 0.50 1 d PDU A -1
C34 C 0.4828(11) 0.4411(12) 0.5116(9) 0.069(5) Uani 0.50 1 d PDU A -1
C35 C 0.5007(15) 0.4629(13) 0.4485(11) 0.074(4) Uani 0.50 1 d PDU A -1
H25 H 0.5010 0.4174 0.3946 0.089 Uiso 0.50 1 calc PR A -1
C36 C 0.5187(16) 0.5510(13) 0.4620(14) 0.079(5) Uani 0.50 1 d PDU A -1
H26 H 0.5311 0.5660 0.4176 0.095 Uiso 0.50 1 calc PR A -1
C37 C 0.5185(15) 0.6166(13) 0.5396(14) 0.100(6) Uani 0.50 1 d PDU A -1
H27 H 0.5309 0.6772 0.5491 0.120 Uiso 0.50 1 calc PR A -1
C38 C 0.5004(12) 0.5951(11) 0.6036(12) 0.083(5) Uani 0.50 1 d PDU A -1
H28 H 0.5003 0.6408 0.6574 0.100 Uiso 0.50 1 calc PR A -1
B1 B 0.1530(16) 0.0380(10) 0.3644(11) 0.065(5) Uiso 0.581(16) 1 d PD B 1
F1 F 0.121(2) 0.0215(13) 0.4298(11) 0.122(6) Uiso 0.581(16) 1 d PD B 1
F2 F 0.0399(18) 0.0497(14) 0.3307(11) 0.107(5) Uiso 0.581(16) 1 d PD B 1
F3 F 0.2442(15) 0.1179(9) 0.3946(8) 0.089(4) Uiso 0.581(16) 1 d PD B 1
F4 F 0.1927(17) -0.0372(11) 0.3137(11) 0.110(5) Uiso 0.581(16) 1 d PD B 1
B2 B 0.132(2) 0.0261(16) 0.3349(15) 0.067(8) Uiso 0.419(16) 1 d PD B 2
F5 F 0.173(2) -0.0325(15) 0.3591(16) 0.108(7) Uiso 0.419(16) 1 d PD B 2
F6 F -0.0050(17) -0.0038(14) 0.3157(11) 0.081(5) Uiso 0.419(16) 1 d PD B 2
F7 F 0.152(4) 0.106(2) 0.4057(18) 0.159(12) Uiso 0.419(16) 1 d PD B 2
F8 F 0.162(2) 0.0386(17) 0.2677(14) 0.117(8) Uiso 0.419(16) 1 d PD B 2
B3 B 0.808(2) 0.7856(12) 0.9400(10) 0.158(8) Uani 1 1 d DU . .
F9 F 0.773(2) 0.8547(14) 0.9439(17) 0.327(14) Uani 1 1 d DU . .
F10 F 0.931(2) 0.7985(16) 0.9441(19) 0.348(15) Uani 1 1 d DU . .
F11 F 0.753(3) 0.7179(14) 0.8730(11) 0.375(16) Uani 1 1 d DU . .
F12 F 0.770(3) 0.7727(18) 0.9985(12) 0.341(14) Uani 1 1 d DU . .
S1 S 0.8123(5) 0.0404(2) 0.1398(3) 0.1034(13) Uani 1 1 d D . .
C39 C 0.772(2) -0.0394(9) 0.1738(11) 0.119(7) Uani 1 1 d D . .
H29 H 0.6807 -0.0430 0.1859 0.178 Uiso 1 1 calc R . .
H30 H 0.8331 -0.0233 0.2242 0.178 Uiso 1 1 calc R . .
H31 H 0.7780 -0.0977 0.1307 0.178 Uiso 1 1 calc R . .
C40 C 0.970(2) 0.0288(13) 0.1272(17) 0.199(16) Uani 1 1 d D . .
H32 H 1.0131 0.0703 0.1067 0.298 Uiso 1 1 calc R . .
H33 H 0.9679 -0.0329 0.0872 0.298 Uiso 1 1 calc R . .
H34 H 1.0211 0.0424 0.1806 0.298 Uiso 1 1 calc R . .
O3 O 0.8249(17) 0.1300(6) 0.2114(8) 0.135(5) Uani 1 1 d D . .
S2 S 0.6954(17) 0.4208(11) 0.7413(11) 0.170(7) Uiso 0.474(17) 1 d PD C 1
C41 C 0.714(3) 0.5228(17) 0.8273(18) 0.254(18) Uiso 0.474(17) 1 d PD C 1
H35 H 0.7004 0.5680 0.8095 0.380 Uiso 0.474(17) 1 calc PR C 1
H36 H 0.8043 0.5412 0.8585 0.380 Uiso 0.474(17) 1 calc PR C 1
H37 H 0.6494 0.5171 0.8627 0.380 Uiso 0.474(17) 1 calc PR C 1
C42 C 0.741(6) 0.366(3) 0.796(3) 0.25(4) Uiso 0.474(17) 1 d PD C 1
H38 H 0.7395 0.3038 0.7576 0.382 Uiso 0.474(17) 1 calc PR C 1
H39 H 0.6787 0.3662 0.8347 0.382 Uiso 0.474(17) 1 calc PR C 1
H40 H 0.8309 0.3965 0.8274 0.382 Uiso 0.474(17) 1 calc PR C 1
O4 O 0.8236(17) 0.4323(11) 0.7049(10) 0.057(4) Uiso 0.474(17) 1 d PD C 1
S3 S 0.7785(8) 0.4359(5) 0.7768(4) 0.088(3) Uiso 0.526(17) 1 d PD C 2
C43 C 0.714(3) 0.5228(17) 0.8273(18) 0.254(18) Uiso 0.526(17) 1 d PD C 2
H41 H 0.7823 0.5785 0.8445 0.380 Uiso 0.526(17) 1 calc PR C 2
H42 H 0.6839 0.5198 0.8764 0.380 Uiso 0.526(17) 1 calc PR C 2
H43 H 0.6392 0.5216 0.7909 0.380 Uiso 0.526(17) 1 calc PR C 2
C44 C 0.636(3) 0.357(2) 0.766(2) 0.166(19) Uiso 0.526(17) 1 d PD C 2
H44 H 0.6508 0.2968 0.7361 0.249 Uiso 0.526(17) 1 calc PR C 2
H45 H 0.5620 0.3635 0.7337 0.249 Uiso 0.526(17) 1 calc PR C 2
H46 H 0.6149 0.3669 0.8203 0.249 Uiso 0.526(17) 1 calc PR C 2
O5 O 0.7799(19) 0.4165(11) 0.6872(8) 0.067(5) Uiso 0.526(17) 1 d PD C 2
S4 S 0.4219(6) 0.1681(4) 0.2758(4) 0.0747(15) Uani 0.50 1 d PDU D 1
C45 C 0.5009(15) 0.1373(11) 0.1936(9) 0.051(3) Uani 0.50 1 d PDU D 1
H47 H 0.4858 0.1713 0.1629 0.077 Uiso 0.50 1 calc PR D 1
H48 H 0.4669 0.0731 0.1573 0.077 Uiso 0.50 1 calc PR D 1
H49 H 0.5964 0.1497 0.2124 0.077 Uiso 0.50 1 calc PR D 1
C46 C 0.485(2) 0.0932(13) 0.2997(14) 0.070(5) Uani 0.50 1 d PDU D 1
H50 H 0.4544 0.0936 0.3500 0.104 Uiso 0.50 1 calc PR D 1
H51 H 0.5823 0.1106 0.3090 0.104 Uiso 0.50 1 calc PR D 1
H52 H 0.4542 0.0328 0.2536 0.104 Uiso 0.50 1 calc PR D 1
O6 O 0.4991(19) 0.2575(11) 0.3444(12) 0.108(7) Uani 0.50 1 d PD D 1
C47 C 0.763(3) 0.123(2) 0.8984(17) 0.118(11) Uiso 0.50 1 d PD E 1
H53 H 0.8358 0.1101 0.8697 0.142 Uiso 0.50 1 calc PR E 1
C48 C 0.734(3) 0.0888(17) 0.9537(17) 0.124(12) Uiso 0.50 1 d PD E 1
H54 H 0.7857 0.0526 0.9632 0.149 Uiso 0.50 1 calc PR E 1
C49 C 0.626(3) 0.1083(18) 0.9961(16) 0.115(11) Uiso 0.50 1 d PD E 1
H55 H 0.6045 0.0852 1.0344 0.138 Uiso 0.50 1 calc PR E 1
C50 C 0.551(3) 0.161(2) 0.9816(18) 0.120(12) Uiso 0.50 1 d PD E 1
H56 H 0.4777 0.1741 1.0101 0.143 Uiso 0.50 1 calc PR E 1
C51 C 0.581(3) 0.195(2) 0.926(2) 0.148(17) Uiso 0.50 1 d PD E 1
H57 H 0.5290 0.2318 0.9166 0.178 Uiso 0.50 1 calc PR E 1
C52 C 0.688(3) 0.176(2) 0.8838(18) 0.147(16) Uiso 0.50 1 d PD E 1
H58 H 0.7087 0.1997 0.8456 0.176 Uiso 0.50 1 calc PR E 1
O7 O 0.467(4) 0.626(3) 0.803(2) 0.182(14) Uiso 0.50 1 d P F 1
O9 O 0.401(7) 0.511(5) 0.883(4) 0.17(2) Uiso 0.25 1 d P G 2
O10 O 0.118(6) 0.368(4) 0.834(3) 0.133(17) Uiso 0.25 1 d P H 2
O11 O 0.200(4) 0.313(3) 0.866(2) 0.089(10) Uiso 0.25 1 d P I 3
O12 O 0.614(7) 0.133(5) 0.916(4) 0.28(3) Uiso 0.50 1 d P J 2
O13 O -0.025(5) 0.299(3) 0.836(3) 0.106(13) Uiso 0.25 1 d P K 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 80.6(3) . . ?
N2 Pt1 N3 81.9(3) . . ?
N1 Pt1 N3 162.5(3) . . ?
N2 Pt1 N4 178.3(2) . 2_666 ?
N1 Pt1 N4 98.4(3) . 2_666 ?
N3 Pt1 N4 99.1(3) . 2_666 ?
C5 N1 C1 116.7(7) . . ?
C5 N1 Pt1 128.6(5) . . ?
C1 N1 Pt1 114.8(5) . . ?
C2 C1 N1 122.4(7) . . ?
C2 C1 C6 124.8(7) . . ?
N1 C1 C6 112.8(7) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H1 120.0 . . ?
C3 C2 H1 120.0 . . ?
C2 C3 C4 118.4(9) . . ?
C2 C3 H2 120.8 . . ?
C4 C3 H2 120.8 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H3 119.9 . . ?
C3 C4 H3 119.9 . . ?
C4 C5 N1 122.3(8) . . ?
C4 C5 H4 118.8 . . ?
N1 C5 H4 118.8 . . ?
C6 N2 C10 123.9(7) . . ?
C6 N2 Pt1 118.2(5) . . ?
C10 N2 Pt1 117.8(6) . . ?
N2 C6 C7 119.3(7) . . ?
N2 C6 C1 113.5(7) . . ?
C7 C6 C1 127.2(8) . . ?
C6 C7 C8 118.9(8) . . ?
C6 C7 H5 120.6 . . ?
C8 C7 H5 120.6 . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 C16 119.7(8) . . ?
C9 C8 C16 120.4(7) . . ?
C10 C9 C8 119.0(7) . . ?
C10 C9 H6 120.5 . . ?
C8 C9 H6 120.5 . . ?
N2 C10 C9 118.9(8) . . ?
N2 C10 C11 113.7(7) . . ?
C9 C10 C11 127.4(8) . . ?
C15 N3 C11 117.9(9) . . ?
C15 N3 Pt1 129.6(7) . . ?
C11 N3 Pt1 112.5(6) . . ?
C12 C11 N3 120.7(9) . . ?
C12 C11 C10 125.2(9) . . ?
N3 C11 C10 114.1(8) . . ?
C11 C12 C13 120.3(11) . . ?
C11 C12 H7 119.8 . . ?
C13 C12 H7 119.8 . . ?
C14 C13 C12 117.4(12) . . ?
C14 C13 H8 121.3 . . ?
C12 C13 H8 121.3 . . ?
C15 C14 C13 120.7(12) . . ?
C15 C14 H9 119.7 . . ?
C13 C14 H9 119.7 . . ?
N3 C15 C14 122.9(11) . . ?
N3 C15 H10 118.5 . . ?
C14 C15 H10 118.5 . . ?
C21 C16 C17 119.4(7) . . ?
C21 C16 C8 122.2(7) . . ?
C17 C16 C8 118.4(7) . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H11 119.9 . . ?
C16 C17 H11 119.9 . . ?
C17 C18 C19 118.4(8) . . ?
C17 C18 C22 119.1(7) . . ?
C19 C18 C22 122.5(7) . . ?
C20 C19 C18 120.4(8) . . ?
C20 C19 H12 119.8 . . ?
C18 C19 H12 119.8 . . ?
C19 C20 C21 121.8(8) . . ?
C19 C20 H13 119.1 . . ?
C21 C20 H13 119.1 . . ?
C16 C21 C20 119.5(8) . . ?
C16 C21 H14 120.2 . . ?
C20 C21 H14 120.2 . . ?
C23 C22 C27 118.7(8) . . ?
C23 C22 C18 119.9(7) . . ?
C27 C22 C18 121.3(8) . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H15 119.7 . . ?
C24 C23 H15 119.7 . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 C28 120.3(8) . . ?
C23 C24 C28 119.9(7) . . ?
C26 C25 C24 119.0(9) . . ?
C26 C25 H16 120.5 . . ?
C24 C25 H16 120.5 . . ?
C27 C26 C25 121.2(8) . . ?
C27 C26 H17 119.4 . . ?
C25 C26 H17 119.4 . . ?
C26 C27 C22 120.7(8) . . ?
C26 C27 H18 119.6 . . ?
C22 C27 H18 119.6 . . ?
C29 C28 C32 117.7(7) . . ?
C29 C28 C24 121.6(7) . . ?
C32 C28 C24 120.7(7) . . ?
N4 C29 C28 123.6(8) . . ?
N4 C29 H19 118.2 . . ?
C28 C29 H19 118.2 . . ?
C29 N4 C30 118.6(7) . . ?
C29 N4 Pt1 120.2(6) . 2_666 ?
C30 N4 Pt1 121.2(6) . 2_666 ?
N4 C30 C31 121.0(8) . . ?
N4 C30 H20 119.5 . . ?
C31 C30 H20 119.5 . . ?
C30 C31 C32 120.0(8) . . ?
C30 C31 H21 120.0 . . ?
C32 C31 H21 120.0 . . ?
C31 C32 C28 119.1(8) . . ?
C31 C32 H22 120.5 . . ?
C28 C32 H22 120.5 . . ?
C33 O1 H23 109.5 . . ?
C34 O2 H24 109.5 . . ?
O1 C33 C38 121.5(12) . . ?
O1 C33 C34 118.3(11) . . ?
C38 C33 C34 120.1(9) . . ?
O2 C34 C35 123.9(12) . . ?
O2 C34 C33 116.8(11) . . ?
C35 C34 C33 119.3(9) . . ?
C34 C35 C36 120.4(10) . . ?
C34 C35 H25 119.8 . . ?
C36 C35 H25 119.8 . . ?
C37 C36 C35 119.8(10) . . ?
C37 C36 H26 120.1 . . ?
C35 C36 H26 120.1 . . ?
C36 C37 C38 120.2(10) . . ?
C36 C37 H27 119.9 . . ?
C38 C37 H27 119.9 . . ?
C33 C38 C37 120.2(10) . . ?
C33 C38 H28 119.9 . . ?
C37 C38 H28 119.9 . . ?
F3 B1 F4 117.0(15) . . ?
F3 B1 F2 106.4(15) . . ?
F4 B1 F2 114.4(16) . . ?
F3 B1 F1 108.6(16) . . ?
F4 B1 F1 103.4(16) . . ?
F2 B1 F1 106.3(16) . . ?
F8 B2 F5 126(2) . . ?
F8 B2 F7 112(2) . . ?
F5 B2 F7 106(2) . . ?
F8 B2 F6 101.5(19) . . ?
F5 B2 F6 104.7(19) . . ?
F7 B2 F6 104(2) . . ?
F12 B3 F10 112.0(14) . . ?
F12 B3 F11 108.5(13) . . ?
F10 B3 F11 109.7(13) . . ?
F12 B3 F9 107.4(13) . . ?
F10 B3 F9 108.9(13) . . ?
F11 B3 F9 110.4(13) . . ?
O3 S1 C40 106.3(10) . . ?
O3 S1 C39 108.0(7) . . ?
C40 S1 C39 96.3(11) . . ?
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 98.7(18) . . ?
O4 S2 C41 103.6(14) . . ?
C42 S2 C41 95.2(17) . . ?
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 99.8(14) . . ?
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 110.3(11) . . ?
O6 S4 C46 102.0(11) . . ?
C45 S4 C46 87.1(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 . . ?
C48 C47 C52 121.1(12) . . ?
C48 C47 H53 119.5 . . ?
C52 C47 H53 119.5 . . ?
C47 C48 C49 119.3(12) . . ?
C47 C48 H54 120.4 . . ?
C49 C48 H54 120.4 . . ?
C50 C49 C48 119.7(12) . . ?
C50 C49 H55 120.2 . . ?
C48 C49 H55 120.2 . . ?
C49 C50 C51 120.7(12) . . ?
C49 C50 H56 119.6 . . ?
C51 C50 H56 119.6 . . ?
C50 C51 C52 119.9(12) . . ?
C50 C51 H57 120.0 . . ?
C52 C51 H57 120.0 . . ?
C51 C52 C47 119.4(12) . . ?
C51 C52 H58 120.3 . . ?
C47 C52 H58 120.3 . . ?
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 1.930(6) . ?
Pt1 N1 1.993(8) . ?
Pt1 N3 2.011(8) . ?
Pt1 N4 2.017(7) 2_666 ?
N1 C5 1.366(10) . ?
N1 C1 1.373(9) . ?
C1 C2 1.357(12) . ?
C1 C6 1.474(10) . ?
C2 C3 1.375(11) . ?
C2 H1 0.9500 . ?
C3 C4 1.378(13) . ?
C3 H2 0.9500 . ?
C4 C5 1.354(13) . ?
C4 H3 0.9500 . ?
C5 H4 0.9500 . ?
N2 C6 1.332(11) . ?
N2 C10 1.347(10) . ?
C6 C7 1.392(10) . ?
C7 C8 1.393(11) . ?
C7 H5 0.9500 . ?
C8 C9 1.399(13) . ?
C8 C16 1.469(10) . ?
C9 C10 1.388(11) . ?
C9 H6 0.9500 . ?
C10 C11 1.468(13) . ?
N3 C15 1.302(14) . ?
N3 C11 1.405(11) . ?
C11 C12 1.352(14) . ?
C12 C13 1.384(16) . ?
C12 H7 0.9500 . ?
C13 C14 1.376(17) . ?
C13 H8 0.9500 . ?
C14 C15 1.357(17) . ?
C14 H9 0.9500 . ?
C15 H10 0.9500 . ?
C16 C21 1.383(11) . ?
C16 C17 1.403(12) . ?
C17 C18 1.398(11) . ?
C17 H11 0.9500 . ?
C18 C19 1.412(12) . ?
C18 C22 1.478(13) . ?
C19 C20 1.341(14) . ?
C19 H12 0.9500 . ?
C20 C21 1.387(12) . ?
C20 H13 0.9500 . ?
C21 H14 0.9500 . ?
C22 C23 1.389(12) . ?
C22 C27 1.394(12) . ?
C23 C24 1.403(12) . ?
C23 H15 0.9500 . ?
C24 C25 1.396(12) . ?
C24 C28 1.484(11) . ?
C25 C26 1.383(13) . ?
C25 H16 0.9500 . ?
C26 C27 1.373(15) . ?
C26 H17 0.9500 . ?
C27 H18 0.9500 . ?
C28 C29 1.366(11) . ?
C28 C32 1.408(12) . ?
C29 N4 1.343(10) . ?
C29 H19 0.9500 . ?
N4 C30 1.362(11) . ?
N4 Pt1 2.017(7) 2_666 ?
C30 C31 1.373(12) . ?
C30 H20 0.9500 . ?
C31 C32 1.380(13) . ?
C31 H21 0.9500 . ?
C32 H22 0.9500 . ?
O1 C33 1.23(2) . ?
O1 H23 0.8400 . ?
O2 C34 1.23(2) . ?
O2 H24 0.8400 . ?
C33 C38 1.357(15) . ?
C33 C34 1.397(16) . ?
C34 C35 1.357(15) . ?
C35 C36 1.382(15) . ?
C35 H25 0.9500 . ?
C36 C37 1.368(17) . ?
C36 H26 0.9500 . ?
C37 C38 1.369(16) . ?
C37 H27 0.9500 . ?
C38 H28 0.9500 . ?
B1 F3 1.363(13) . ?
B1 F4 1.372(14) . ?
B1 F2 1.374(14) . ?
B1 F1 1.375(14) . ?
B2 F8 1.366(15) . ?
B2 F5 1.367(15) . ?
B2 F7 1.376(15) . ?
B2 F6 1.383(15) . ?
B3 F12 1.240(16) . ?
B3 F10 1.247(16) . ?
B3 F11 1.263(15) . ?
B3 F9 1.265(16) . ?
S1 O3 1.492(9) . ?
S1 C40 1.708(19) . ?
S1 C39 1.711(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 1.540(14) . ?
S2 C42 1.73(2) . ?
S2 C41 1.727(19) . ?
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 1.510(12) . ?
S3 C44 1.73(2) . ?
C44 H44 0.9800 . ?
C44 H45 0.9800 . ?
C44 H46 0.9800 . ?
S4 O6 1.515(14) . ?
S4 C45 1.676(15) . ?
S4 C46 1.726(17) . ?
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 C48 1.381(17) . ?
C47 C52 1.395(17) . ?
C47 H53 0.9500 . ?
C48 C49 1.408(17) . ?
C48 H54 0.9500 . ?
C49 C50 1.385(17) . ?
C49 H55 0.9500 . ?
C50 C51 1.388(17) . ?
C50 H56 0.9500 . ?
C51 C52 1.392(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 179.0(7) . . . . ?
N3 Pt1 N1 C5 176.6(9) . . . . ?
N4 Pt1 N1 C5 -2.4(7) 2_666 . . . ?
N2 Pt1 N1 C1 -1.2(5) . . . . ?
N3 Pt1 N1 C1 -3.5(12) . . . . ?
N4 Pt1 N1 C1 177.4(5) 2_666 . . . ?
C5 N1 C1 C2 -1.9(10) . . . . ?
Pt1 N1 C1 C2 178.2(5) . . . . ?
C5 N1 C1 C6 179.2(6) . . . . ?
Pt1 N1 C1 C6 -0.7(8) . . . . ?
N1 C1 C2 C3 0.7(11) . . . . ?
C6 C1 C2 C3 179.4(7) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
C3 C4 C5 N1 -1.7(13) . . . . ?
C1 N1 C5 C4 2.4(11) . . . . ?
Pt1 N1 C5 C4 -177.7(6) . . . . ?
N1 Pt1 N2 C6 3.1(5) . . . . ?
N3 Pt1 N2 C6 -177.6(6) . . . . ?
N4 Pt1 N2 C6 -52(9) 2_666 . . . ?
N1 Pt1 N2 C10 179.4(6) . . . . ?
N3 Pt1 N2 C10 -1.4(6) . . . . ?
N4 Pt1 N2 C10 124(9) 2_666 . . . ?
C10 N2 C6 C7 0.6(11) . . . . ?
Pt1 N2 C6 C7 176.6(5) . . . . ?
C10 N2 C6 C1 179.7(6) . . . . ?
Pt1 N2 C6 C1 -4.3(8) . . . . ?
C2 C1 C6 N2 -175.7(7) . . . . ?
N1 C1 C6 N2 3.2(9) . . . . ?
C2 C1 C6 C7 3.2(12) . . . . ?
N1 C1 C6 C7 -177.9(7) . . . . ?
N2 C6 C7 C8 -1.3(10) . . . . ?
C1 C6 C7 C8 179.8(7) . . . . ?
C6 C7 C8 C9 2.8(11) . . . . ?
C6 C7 C8 C16 -177.5(7) . . . . ?
C7 C8 C9 C10 -3.5(11) . . . . ?
C16 C8 C9 C10 176.8(7) . . . . ?
C6 N2 C10 C9 -1.4(11) . . . . ?
Pt1 N2 C10 C9 -177.4(5) . . . . ?
C6 N2 C10 C11 177.7(7) . . . . ?
Pt1 N2 C10 C11 1.8(8) . . . . ?
C8 C9 C10 N2 2.7(11) . . . . ?
C8 C9 C10 C11 -176.2(7) . . . . ?
N2 Pt1 N3 C15 -179.0(11) . . . . ?
N1 Pt1 N3 C15 -176.6(10) . . . . ?
N4 Pt1 N3 C15 2.4(11) 2_666 . . . ?
N2 Pt1 N3 C11 0.6(6) . . . . ?
N1 Pt1 N3 C11 3.0(14) . . . . ?
N4 Pt1 N3 C11 -178.0(6) 2_666 . . . ?
C15 N3 C11 C12 2.8(15) . . . . ?
Pt1 N3 C11 C12 -176.9(8) . . . . ?
C15 N3 C11 C10 179.8(10) . . . . ?
Pt1 N3 C11 C10 0.1(9) . . . . ?
N2 C10 C11 C12 175.7(9) . . . . ?
C9 C10 C11 C12 -5.3(14) . . . . ?
N2 C10 C11 N3 -1.2(10) . . . . ?
C9 C10 C11 N3 177.9(8) . . . . ?
N3 C11 C12 C13 -4.1(17) . . . . ?
C10 C11 C12 C13 179.3(11) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C11 N3 C15 C14 -1(2) . . . . ?
Pt1 N3 C15 C14 178.6(12) . . . . ?
C13 C14 C15 N3 1(3) . . . . ?
C7 C8 C16 C21 -143.3(8) . . . . ?
C9 C8 C16 C21 36.4(12) . . . . ?
C7 C8 C16 C17 36.6(11) . . . . ?
C9 C8 C16 C17 -143.7(8) . . . . ?
C21 C16 C17 C18 -0.1(13) . . . . ?
C8 C16 C17 C18 -180.0(8) . . . . ?
C16 C17 C18 C19 2.7(13) . . . . ?
C16 C17 C18 C22 -179.0(8) . . . . ?
C17 C18 C19 C20 -2.3(14) . . . . ?
C22 C18 C19 C20 179.5(9) . . . . ?
C18 C19 C20 C21 -0.9(16) . . . . ?
C17 C16 C21 C20 -3.1(13) . . . . ?
C8 C16 C21 C20 176.8(8) . . . . ?
C19 C20 C21 C16 3.6(15) . . . . ?
C17 C18 C22 C23 41.2(12) . . . . ?
C19 C18 C22 C23 -140.6(9) . . . . ?
C17 C18 C22 C27 -138.5(9) . . . . ?
C19 C18 C22 C27 39.7(13) . . . . ?
C27 C22 C23 C24 1.6(13) . . . . ?
C18 C22 C23 C24 -178.1(8) . . . . ?
C22 C23 C24 C25 -1.1(13) . . . . ?
C22 C23 C24 C28 179.0(8) . . . . ?
C23 C24 C25 C26 0.0(14) . . . . ?
C28 C24 C25 C26 -180.0(9) . . . . ?
C24 C25 C26 C27 0.4(16) . . . . ?
C25 C26 C27 C22 0.1(16) . . . . ?
C23 C22 C27 C26 -1.2(14) . . . . ?
C18 C22 C27 C26 178.5(9) . . . . ?
C25 C24 C28 C29 139.0(9) . . . . ?
C23 C24 C28 C29 -41.0(13) . . . . ?
C25 C24 C28 C32 -39.1(13) . . . . ?
C23 C24 C28 C32 140.8(9) . . . . ?
C32 C28 C29 N4 1.2(14) . . . . ?
C24 C28 C29 N4 -177.0(8) . . . . ?
C28 C29 N4 C30 1.2(14) . . . . ?
C28 C29 N4 Pt1 -178.8(7) . . . 2_666 ?
C29 N4 C30 C31 -3.5(14) . . . . ?
Pt1 N4 C30 C31 176.5(8) 2_666 . . . ?
N4 C30 C31 C32 3.4(16) . . . . ?
C30 C31 C32 C28 -0.8(15) . . . . ?
C29 C28 C32 C31 -1.4(14) . . . . ?
C24 C28 C32 C31 176.8(9) . . . . ?
O1 C33 C34 O2 0.1(4) . . . . ?
C38 C33 C34 O2 -180.0(3) . . . . ?
O1 C33 C34 C35 180.0(3) . . . . ?
C38 C33 C34 C35 -0.1(4) . . . . ?
O2 C34 C35 C36 179.9(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
O1 C33 C38 C37 -180.0(3) . . . . ?
C34 C33 C38 C37 0.1(4) . . . . ?
C36 C37 C38 C33 0.0(5) . . . . ?
C52 C47 C48 C49 0.0(3) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C49 C50 C51 -0.2(7) . . . . ?
C49 C50 C51 C52 0.2(9) . . . . ?
C50 C51 C52 C47 -0.1(9) . . . . ?
C48 C47 C52 C51 0.0(6) . . . . ?
