#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:00:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178589 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/00/4070091.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_4070091
loop_
_publ_author_name
'Au, Richard H. W.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Self-Assembly of Chiral Organoplatinum(IV) Complexes with Both Carboxylic
 Acid and Amide Groups
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5052
_journal_paper_doi               10.1021/om900611d
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
'2(C33 H35 N4 O10 Pt), 2(C4 H8 O), C5, F6 P, F2 O2 P'
_chemical_formula_sum            'C79 H86 F8 N8 O24 P2 Pt2'
_chemical_formula_weight         1067.84
_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                104.480(2)
_cell_angle_beta                 99.089(3)
_cell_angle_gamma                98.003(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9134(4)
_cell_length_b                   17.3581(9)
_cell_length_c                   18.1575(11)
_cell_measurement_reflns_used    22028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     2342.6(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24056
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     525
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1038P)²+0.1173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                5199
_reflns_number_total             8240
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900611d_si_001.cif
_cod_data_source_block           6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4070091
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
Pt Pt -0.12715(5) 0.29686(2) 0.18322(2) 0.06115(19) Uani 1 1 d U . .
C1 C -0.3238(14) 0.3402(7) 0.1256(7) 0.077(3) Uani 1 1 d U . .
H1A H -0.3983 0.3606 0.1614 0.116 Uiso 1 1 calc R . .
H1B H -0.3937 0.2962 0.0817 0.116 Uiso 1 1 calc R . .
H1C H -0.2725 0.3841 0.1063 0.116 Uiso 1 1 calc R . .
C2 C -0.1405(18) 0.3857(7) 0.2791(7) 0.091(3) Uani 1 1 d U . .
H2A H -0.1513 0.4358 0.2647 0.137 Uiso 1 1 calc R . .
H2B H -0.0344 0.3950 0.3187 0.137 Uiso 1 1 calc R . .
H2C H -0.2421 0.3688 0.2999 0.137 Uiso 1 1 calc R . .
N11 N 0.0745(10) 0.2412(5) 0.2348(5) 0.0688(19) Uani 1 1 d U . .
C12 C 0.1361(13) 0.2556(8) 0.3117(7) 0.084(3) Uani 1 1 d U . .
H12A H 0.1024 0.2979 0.3475 0.101 Uiso 1 1 calc R . .
C13 C 0.2491(15) 0.2091(9) 0.3397(8) 0.097(3) Uani 1 1 d U . .
C14 C 0.2993(14) 0.1513(9) 0.2863(9) 0.094(3) Uani 1 1 d U . .
H14A H 0.3779 0.1199 0.3037 0.113 Uiso 1 1 calc R . .
C15 C 0.2395(13) 0.1368(7) 0.2075(8) 0.084(3) Uani 1 1 d U . .
H15A H 0.2753 0.0962 0.1708 0.101 Uiso 1 1 calc R . .
C16 C 0.1265(12) 0.1834(6) 0.1841(7) 0.064(2) Uani 1 1 d U . .
C17 C 0.0446(12) 0.1666(5) 0.1022(6) 0.058(2) Uani 1 1 d U . .
C18 C 0.0973(14) 0.1143(6) 0.0424(7) 0.070(2) Uani 1 1 d U . .
H18A H 0.1882 0.0862 0.0538 0.084 Uiso 1 1 calc R . .
C19 C 0.0169(14) 0.1035(6) -0.0337(7) 0.072(2) Uani 1 1 d U . .
H19A H 0.0556 0.0698 -0.0750 0.087 Uiso 1 1 calc R . .
C20 C -0.1205(13) 0.1422(6) -0.0492(6) 0.065(2) Uani 1 1 d U . .
C21 C -0.1635(13) 0.1933(5) 0.0132(6) 0.058(2) Uani 1 1 d U . .
H21A H -0.2560 0.2213 0.0035 0.069 Uiso 1 1 calc R . .
N22 N -0.0845(9) 0.2056(4) 0.0852(5) 0.0551(16) Uani 1 1 d U . .
C23 C 0.309(2) 0.2195(16) 0.4230(11) 0.144(5) Uani 1 1 d U . .
O24 O 0.3971(17) 0.1740(13) 0.4485(7) 0.229(8) Uani 1 1 d DU . .
O25 O 0.2422(18) 0.2784(9) 0.4675(7) 0.157(4) Uani 1 1 d U B .
C26 C 0.285(4) 0.2844(17) 0.5609(15) 0.204(9) Uiso 1 1 d DU . .
H26A H 0.2603 0.3344 0.5941 0.245 Uiso 0.35 1 calc PR A 1
H26B H 0.2284 0.2360 0.5733 0.245 Uiso 0.35 1 calc PR A 1
H26C H 0.4140 0.2921 0.5741 0.245 Uiso 0.65 1 d PR A 2
H26D H 0.2500 0.3338 0.5899 0.245 Uiso 0.65 1 d PR A 2
C27A C 0.469(7) 0.287(4) 0.562(4) 0.29(2) Uiso 0.35 1 d PDU B 1
H27A H 0.5367 0.3306 0.6062 0.432 Uiso 0.35 1 calc PR B 1
H27B H 0.4952 0.2966 0.5136 0.432 Uiso 0.35 1 calc PR B 1
H27C H 0.4986 0.2350 0.5660 0.432 Uiso 0.35 1 calc PR B 1
C27B C 0.259(7) 0.205(3) 0.573(3) 0.29(2) Uiso 0.65 1 d PDU B 2
H27D H 0.1746 0.1678 0.5288 0.432 Uiso 0.65 1 calc PR B 2
H27E H 0.2135 0.2081 0.6206 0.432 Uiso 0.65 1 calc PR B 2
H27F H 0.3696 0.1862 0.5778 0.432 Uiso 0.65 1 calc PR B 2
N28 N -0.2163(12) 0.1355(6) -0.1226(5) 0.079(2) Uani 1 1 d U . .
H28A H -0.2960 0.1660 -0.1241 0.095 Uiso 1 1 calc R . .
C29 C -0.201(2) 0.0866(9) -0.1939(9) 0.103(4) Uani 1 1 d U . .
O30 O -0.0929(19) 0.0450(8) -0.2001(7) 0.163(5) Uani 1 1 d U . .
O31 O -0.3175(15) 0.0970(6) -0.2496(5) 0.118(3) Uani 1 1 d U . .
C32 C -0.314(4) 0.0457(16) -0.3277(11) 0.227(10) Uani 1 1 d U . .
H32A H -0.2025 0.0622 -0.3430 0.273 Uiso 1 1 calc R . .
H32B H -0.3253 -0.0119 -0.3279 0.273 Uiso 1 1 calc R . .
C33 C -0.456(3) 0.0566(18) -0.3798(11) 0.246(13) Uani 1 1 d U . .
H33A H -0.5616 0.0507 -0.3584 0.368 Uiso 1 1 calc R . .
H33B H -0.4726 0.0158 -0.4299 0.368 Uiso 1 1 calc R . .
H33C H -0.4315 0.1108 -0.3870 0.368 Uiso 1 1 calc R . .
C41 C -0.3272(12) 0.2185(6) 0.2050(6) 0.063(2) Uani 1 1 d U . .
H41A H -0.4148 0.2501 0.2235 0.076 Uiso 1 1 calc R . .
H41B H -0.3851 0.1776 0.1556 0.076 Uiso 1 1 calc R . .
C42 C -0.2699(12) 0.1767(6) 0.2620(6) 0.056(2) Uani 1 1 d U . .
C43 C -0.2634(13) 0.2087(6) 0.3408(6) 0.067(2) Uani 1 1 d U . .
H43A H -0.2971 0.2596 0.3582 0.081 Uiso 1 1 calc R . .
C44 C -0.2098(13) 0.1690(7) 0.3945(6) 0.071(3) Uani 1 1 d U . .
H44A H -0.2097 0.1914 0.4479 0.085 Uiso 1 1 calc R . .
C45 C -0.1553(12) 0.0950(6) 0.3696(6) 0.064(2) Uani 1 1 d U . .
C46 C -0.1624(13) 0.0632(6) 0.2928(6) 0.064(2) Uani 1 1 d U . .
H46A H -0.1270 0.0128 0.2752 0.077 Uiso 1 1 calc R . .
C47 C -0.2207(11) 0.1034(6) 0.2401(6) 0.059(2) Uani 1 1 d U . .
H47A H -0.2268 0.0791 0.1865 0.071 Uiso 1 1 calc R . .
C48 C -0.0914(16) 0.0539(8) 0.4269(7) 0.081(3) Uani 1 1 d U . .
O49 O -0.0365(14) -0.0096(6) 0.4038(5) 0.098(3) Uani 1 1 d U . .
H49A H -0.0802 -0.0449 0.4232 0.146 Uiso 0.50 1 calc PR . .
O50 O -0.0958(13) 0.0838(5) 0.4978(5) 0.098(3) Uani 1 1 d U . .
H50A H -0.0684 0.0515 0.5232 0.147 Uiso 0.50 1 calc PR . .
N51 N 0.0787(12) 0.3794(5) 0.1574(6) 0.074(2) Uani 1 1 d U . .
C52 C 0.2220(15) 0.4183(6) 0.2100(8) 0.082(3) Uani 1 1 d U . .
H52A H 0.2323 0.4121 0.2610 0.098 Uiso 1 1 calc R . .
C53 C 0.3536(16) 0.4663(7) 0.1940(10) 0.101(3) Uani 1 1 d U . .
C54 C 0.3346(19) 0.4738(7) 0.1178(11) 0.107(3) Uani 1 1 d U . .
H54A H 0.4259 0.5048 0.1033 0.128 Uiso 1 1 calc R . .
C55 C 0.186(2) 0.4366(8) 0.0650(10) 0.103(3) Uani 1 1 d U . .
C56 C 0.0583(16) 0.3873(7) 0.0854(8) 0.083(3) Uani 1 1 d U . .
H56A H -0.0438 0.3591 0.0480 0.099 Uiso 1 1 calc R . .
C57 C 0.508(2) 0.5107(9) 0.2579(14) 0.129(5) Uani 1 1 d U . .
O58 O 0.5174(17) 0.4950(10) 0.3225(10) 0.179(5) Uani 1 1 d U . .
O59 O 0.6237(14) 0.5520(6) 0.2347(10) 0.197(6) Uani 1 1 d U . .
H59A H 0.7043 0.5774 0.2726 0.295 Uiso 1 1 calc R . .
C60 C 0.157(3) 0.4411(13) -0.0182(14) 0.141(5) Uani 1 1 d U . .
O61 O 0.0150(19) 0.3996(9) -0.0626(8) 0.162(5) Uani 1 1 d U . .
H61A H 0.0256 0.3910 -0.1091 0.244 Uiso 1 1 calc R . .
O62 O 0.262(2) 0.4916(9) -0.0364(10) 0.218(7) Uani 1 1 d U . .
P70 P -0.5000 0.0000 0.0000 0.0583(9) Uani 1 2 d SU . .
F71 F -0.4937(7) -0.0923(3) -0.0082(3) 0.0711(15) Uani 1 1 d U . .
F72 F -0.5636(7) 0.0086(3) 0.0806(3) 0.0684(14) Uani 1 1 d U . .
F73 F -0.3014(6) 0.0240(3) 0.0445(3) 0.0661(14) Uani 1 1 d U . .
P80 P 1.0709(9) 0.6279(4) 0.2681(5) 0.093(2) Uani 0.50 1 d PU . .
F81 F 1.232(2) 0.6190(14) 0.3231(12) 0.169(8) Uani 0.50 1 d PU . .
F82 F 1.145(3) 0.7173(13) 0.2825(19) 0.218(10) Uani 0.50 1 d PU . .
O83 O 0.941(2) 0.6185(11) 0.3067(10) 0.106(5) Uani 0.50 1 d PU . .
O84 O 1.083(3) 0.5949(13) 0.1999(11) 0.119(6) Uani 0.50 1 d PU . .
O101 O -0.4765(11) 0.2277(6) -0.1094(6) 0.116(3) Uani 1 1 d DU . .
C102 C -0.477(2) 0.3022(9) -0.1244(10) 0.122(5) Uiso 0.50 1 d PDU C 1
H10A H -0.3619 0.3249 -0.1326 0.147 Uiso 0.50 1 calc PR C 1
H10B H -0.5092 0.3414 -0.0815 0.147 Uiso 0.50 1 calc PR C 1
C103 C -0.614(5) 0.281(3) -0.1980(19) 0.159(12) Uiso 0.50 1 d PDU C 1
H10C H -0.6598 0.3298 -0.2051 0.190 Uiso 0.50 1 calc PR C 1
H10D H -0.5673 0.2572 -0.2440 0.190 Uiso 0.50 1 calc PR C 1
C104 C -0.746(5) 0.224(2) -0.185(2) 0.144(11) Uiso 0.50 1 d PDU C 1
H10E H -0.8054 0.1833 -0.2345 0.173 Uiso 0.50 1 calc PR C 1
H10F H -0.8337 0.2513 -0.1611 0.173 Uiso 0.50 1 calc PR C 1
C105 C -0.647(2) 0.1857(12) -0.1311(12) 0.154(6) Uiso 0.50 1 d PDU C 1
H10G H -0.6997 0.1885 -0.0848 0.185 Uiso 0.50 1 calc PR C 1
H10H H -0.6503 0.1281 -0.1575 0.185 Uiso 0.50 1 calc PR C 1
C106 C -0.477(2) 0.3022(9) -0.1244(10) 0.122(5) Uiso 0.50 1 d PDU C 2
H10I H -0.4865 0.2980 -0.1803 0.147 Uiso 0.50 1 calc PR C 2
H10J H -0.3731 0.3429 -0.0939 0.147 Uiso 0.50 1 calc PR C 2
C107 C -0.640(5) 0.320(3) -0.097(3) 0.186(14) Uiso 0.50 1 d PDU C 2
H10K H -0.6100 0.3611 -0.0457 0.223 Uiso 0.50 1 calc PR C 2
H10L H -0.7114 0.3413 -0.1340 0.223 Uiso 0.50 1 calc PR C 2
C108 C -0.726(6) 0.255(2) -0.091(3) 0.192(14) Uiso 0.50 1 d PDU C 2
H10M H -0.8503 0.2485 -0.1155 0.230 Uiso 0.50 1 calc PR C 2
H10N H -0.7195 0.2573 -0.0353 0.230 Uiso 0.50 1 calc PR C 2
C109 C -0.647(2) 0.1857(12) -0.1311(12) 0.154(6) Uiso 0.50 1 d PDU C 2
H10O H -0.6647 0.1386 -0.1099 0.185 Uiso 0.50 1 calc PR C 2
H10P H -0.6891 0.1685 -0.1881 0.185 Uiso 0.50 1 calc PR C 2
C201 C 0.458(8) 0.515(6) 0.476(8) 0.32(6) Uiso 0.25 1 d PDU D -1
C202 C 0.646(6) 0.521(3) 0.517(4) 0.24(2) Uiso 0.50 1 d PDU D -1
C203 C 0.703(4) 0.439(3) 0.495(3) 0.25(2) Uiso 0.50 1 d PDU D -1
C204 C 0.888(5) 0.445(3) 0.541(3) 0.28(2) Uiso 0.50 1 d PDU D -1
C205 C 1.026(5) 0.472(4) 0.497(3) 0.25(2) Uiso 0.50 1 d PDU D -1
C206 C 1.211(5) 0.476(3) 0.542(3) 0.100(15) Uiso 0.25 1 d PDU D -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'
O O 0.0106 0.0060 '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'
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
C2 Pt C1 85.5(5) . .
C2 Pt C41 90.5(5) . .
C1 Pt C41 86.0(4) . .
C2 Pt N22 174.2(4) . .
C1 Pt N22 98.9(4) . .
C41 Pt N22 93.6(3) . .
C2 Pt N11 99.6(4) . .
C1 Pt N11 174.7(4) . .
C41 Pt N11 92.5(3) . .
N22 Pt N11 76.1(3) . .
C2 Pt N51 90.1(4) . .
C1 Pt N51 92.6(4) . .
C41 Pt N51 178.4(4) . .
N22 Pt N51 85.9(3) . .
N11 Pt N51 88.8(3) . .
Pt C1 H1A 109.5 . .
Pt C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Pt C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Pt C2 H2A 109.5 . .
Pt C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Pt C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C16 N11 C12 119.6(10) . .
C16 N11 Pt 114.7(7) . .
C12 N11 Pt 125.4(8) . .
N11 C12 C13 121.1(12) . .
N11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C14 C13 C12 117.4(12) . .
C14 C13 C23 120.1(15) . .
C12 C13 C23 122.4(16) . .
C13 C14 C15 122.0(12) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C16 C15 C14 117.6(12) . .
C16 C15 H15A 121.2 . .
C14 C15 H15A 121.2 . .
N11 C16 C15 122.2(11) . .
N11 C16 C17 116.7(8) . .
C15 C16 C17 120.8(11) . .
N22 C17 C18 119.4(10) . .
N22 C17 C16 117.4(9) . .
C18 C17 C16 123.2(9) . .
C19 C18 C17 119.8(9) . .
C19 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
C18 C19 C20 119.4(9) . .
C18 C19 H19A 120.3 . .
C20 C19 H19A 120.3 . .
C21 C20 C19 117.1(10) . .
C21 C20 N28 117.1(9) . .
C19 C20 N28 125.8(10) . .
N22 C21 C20 123.7(9) . .
N22 C21 H21A 118.2 . .
C20 C21 H21A 118.2 . .
C21 N22 C17 120.6(8) . .
C21 N22 Pt 124.4(6) . .
C17 N22 Pt 114.7(7) . .
O24 C23 O25 124.8(17) . .
O24 C23 C13 123(2) . .
O25 C23 C13 111.9(17) . .
C23 O25 C26 113.6(16) . .
C27B C26 C27A 94(4) . .
C27B C26 O25 111(3) . .
C27A C26 O25 92(4) . .
C27B C26 H26A 126.4 . .
C27A C26 H26A 113.2 . .
O25 C26 H26A 113.2 . .
C27B C26 H26B 20.3 . .
C27A C26 H26B 113.2 . .
O25 C26 H26B 113.2 . .
H26A C26 H26B 110.6 . .
C27B C26 H26C 94.0 . .
C27A C26 H26C 12.9 . .
O25 C26 H26C 104.2 . .
H26A C26 H26C 103.1 . .
H26B C26 H26C 111.9 . .
C27B C26 H26D 127.7 . .
C27A C26 H26D 117.7 . .
O25 C26 H26D 108.6 . .
H26A C26 H26D 5.8 . .
H26B C26 H26D 110.5 . .
H26C C26 H26D 108.1 . .
C26 C27A H26C 24.9 . .
C26 C27A H27A 109.5 . .
H26C C27A H27A 86.5 . .
C26 C27A H27B 109.5 . .
H26C C27A H27B 128.5 . .
H27A C27A H27B 109.5 . .
C26 C27A H27C 109.5 . .
H26C C27A H27C 110.2 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C26 C27B H27D 109.5 . .
C26 C27B H27E 109.4 . .
H27D C27B H27E 109.5 . .
C26 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C29 N28 C20 128.0(11) . .
C29 N28 H28A 116.0 . .
C20 N28 H28A 116.0 . .
O30 C29 O31 128.1(14) . .
O30 C29 N28 122.5(15) . .
O31 C29 N28 109.4(12) . .
C29 O31 C32 113.1(14) . .
C33 C32 O31 107(2) . .
C33 C32 H32A 110.4 . .
O31 C32 H32A 110.4 . .
C33 C32 H32B 110.4 . .
O31 C32 H32B 110.4 . .
H32A C32 H32B 108.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C42 C41 Pt 114.4(7) . .
C42 C41 H41A 108.7 . .
Pt C41 H41A 108.7 . .
C42 C41 H41B 108.7 . .
Pt C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C47 C42 C43 116.6(9) . .
C47 C42 C41 121.3(9) . .
C43 C42 C41 122.1(9) . .
C44 C43 C42 122.0(10) . .
C44 C43 H43A 119.0 . .
C42 C43 H43A 119.0 . .
C43 C44 C45 119.3(10) . .
C43 C44 H44A 120.4 . .
C45 C44 H44A 120.4 . .
C46 C45 C44 119.0(9) . .
C46 C45 C48 121.4(10) . .
C44 C45 C48 119.6(10) . .
C45 C46 C47 120.5(10) . .
C45 C46 H46A 119.8 . .
C47 C46 H46A 119.8 . .
C42 C47 C46 122.6(10) . .
C42 C47 H47A 118.7 . .
C46 C47 H47A 118.7 . .
O49 C48 O50 122.4(11) . .
O49 C48 C45 118.4(11) . .
O50 C48 C45 119.2(11) . .
C48 O49 H49A 109.5 . .
C48 O50 H50A 109.5 . .
C52 N51 C56 120.5(10) . .
C52 N51 Pt 122.1(8) . .
C56 N51 Pt 117.4(8) . .
N51 C52 C53 122.8(14) . .
N51 C52 H52A 118.6 . .
C53 C52 H52A 118.6 . .
C52 C53 C54 117.2(14) . .
C52 C53 C57 119.3(17) . .
C54 C53 C57 123.5(14) . .
C55 C54 C53 120.0(13) . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C54 C55 C56 119.4(15) . .
C54 C55 C60 123.0(15) . .
C56 C55 C60 117.4(16) . .
N51 C56 C55 120.1(13) . .
N51 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
O58 C57 O59 128(2) . .
O58 C57 C53 118.1(16) . .
O59 C57 C53 113(2) . .
C57 O59 H59A 109.5 . .
O62 C60 O61 125(2) . .
O62 C60 C55 119(2) . .
O61 C60 C55 116.2(16) . .
C60 O61 H61A 109.5 . .
F71 P70 F71 180.0 2_455 .
F71 P70 F73 90.2(3) 2_455 .
F71 P70 F73 89.8(3) . .
F71 P70 F73 89.8(3) 2_455 2_455
F71 P70 F73 90.2(3) . 2_455
F73 P70 F73 180.0 . 2_455
F71 P70 F72 90.6(3) 2_455 2_455
F71 P70 F72 89.4(3) . 2_455
F73 P70 F72 89.3(3) . 2_455
F73 P70 F72 90.7(3) 2_455 2_455
F71 P70 F72 89.4(3) 2_455 .
F71 P70 F72 90.6(3) . .
F73 P70 F72 90.7(3) . .
F73 P70 F72 89.3(3) 2_455 .
F72 P70 F72 180.0 2_455 .
O84 P80 O83 131.2(14) . .
O84 P80 F82 105.3(17) . .
O83 P80 F82 110.7(14) . .
O84 P80 F81 108.0(11) . .
O83 P80 F81 103.6(13) . .
F82 P80 F81 90.4(14) . .
C105 O101 C102 107.1(12) . .
O101 C102 C103 103(2) . .
O101 C102 H10A 111.3 . .
C103 C102 H10A 111.3 . .
O101 C102 H10B 111.3 . .
C103 C102 H10B 111.3 . .
H10A C102 H10B 109.2 . .
C104 C103 C102 103(3) . .
C104 C103 H10C 111.1 . .
C102 C103 H10C 111.1 . .
C104 C103 H10D 111.1 . .
C102 C103 H10D 111.1 . .
H10C C103 H10D 109.1 . .
C103 C104 C105 104(2) . .
C103 C104 H10E 111.1 . .
C105 C104 H10E 111.1 . .
C103 C104 H10F 111.1 . .
C105 C104 H10F 111.1 . .
H10E C104 H10F 109.0 . .
O101 C105 C104 107.8(19) . .
O101 C105 H10G 110.1 . .
C104 C105 H10G 110.1 . .
O101 C105 H10H 110.1 . .
C104 C105 H10H 110.1 . .
H10G C105 H10H 108.5 . .
C108 C107 H10K 109.8 . .
C108 C107 H10L 109.8 . .
H10K C107 H10L 108.2 . .
C107 C108 H10M 110.3 . .
C107 C108 H10N 110.3 . .
H10M C108 H10N 108.6 . .
C203 C202 C201 110.2(10) . .
C202 C203 C204 109.9(10) . .
C205 C204 C203 111.1(10) . .
C204 C205 C206 111.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C2 2.044(11) .
Pt C1 2.071(10) .
Pt C41 2.093(10) .
Pt N22 2.173(8) .
Pt N11 2.183(8) .
Pt N51 2.204(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N11 C16 1.342(13) .
N11 C12 1.351(14) .
C12 C13 1.405(17) .
C12 H12A 0.9500 .
C13 C14 1.360(19) .
C13 C23 1.47(2) .
C14 C15 1.381(17) .
C14 H14A 0.9500 .
C15 C16 1.373(14) .
C15 H15A 0.9500 .
C16 C17 1.463(15) .
C17 N22 1.339(11) .
C17 C18 1.390(14) .
C18 C19 1.381(15) .
C18 H18A 0.9500 .
C19 C20 1.382(14) .
C19 H19A 0.9500 .
C20 C21 1.375(13) .
C20 N28 1.395(13) .
C21 N22 1.307(12) .
C21 H21A 0.9500 .
C23 O24 1.25(2) .
C23 O25 1.36(2) .
O25 C26 1.65(3) .
C26 C27B 1.44(4) .
C26 C27A 1.44(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 H26C 0.9900 .
C26 H26D 0.9900 .
C27A H26C 0.5265 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
N28 C29 1.391(16) .
N28 H28A 0.8800 .
C29 O30 1.197(16) .
C29 O31 1.321(17) .
O31 C32 1.48(2) .
C32 C33 1.42(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C41 C42 1.456(13) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C47 1.365(12) .
C42 C43 1.390(13) .
C43 C44 1.377(14) .
C43 H43A 0.9500 .
C44 C45 1.401(14) .
C44 H44A 0.9500 .
C45 C46 1.354(14) .
C45 C48 1.467(15) .
C46 C47 1.378(13) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C48 O49 1.241(13) .
C48 O50 1.271(13) .
O49 H49A 0.8400 .
O50 H50A 0.8400 .
N51 C52 1.333(14) .
N51 C56 1.335(14) .
C52 C53 1.356(16) .
C52 H52A 0.9500 .
C53 C54 1.41(2) .
C53 C57 1.51(2) .
C54 C55 1.36(2) .
C54 H54A 0.9500 .
C55 C56 1.388(16) .
C55 C60 1.51(2) .
C56 H56A 0.9500 .
C57 O58 1.26(2) .
C57 O59 1.27(2) .
O59 H59A 0.8400 .
C60 O62 1.26(2) .
C60 O61 1.28(2) .
O61 H61A 0.8400 .
P70 F71 1.581(5) 2_455
P70 F71 1.581(5) .
P70 F73 1.595(5) .
P70 F73 1.595(5) 2_455
P70 F72 1.601(5) 2_455
P70 F72 1.601(5) .
P80 O84 1.251(18) .
P80 O83 1.348(18) .
P80 F82 1.52(2) .
P80 F81 1.540(19) .
O101 C105 1.385(14) .
O101 C102 1.388(14) .
C102 C103 1.51(2) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 C104 1.42(5) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
C104 C105 1.50(2) .
C104 H10E 0.9900 .
C104 H10F 0.9900 .
C105 H10G 0.9900 .
C105 H10H 0.9900 .
C107 C108 1.26(5) .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C108 H10M 0.9900 .
C108 H10N 0.9900 .
C201 C202 1.538(10) .
C202 C203 1.538(10) .
C203 C204 1.539(10) .
C204 C205 1.530(10) .
C205 C206 1.537(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N28 H28A O101 0.88 1.91 2.782(13) 169.1 .
O49 H49A O50 0.84 2.14 2.623(11) 116.6 2_556
O50 H50A O49 0.84 1.81 2.623(11) 162.4 2_556
O59 H59A O83 0.84 1.85 2.60(2) 146.5 .
O61 H61A O84 0.84 1.82 2.52(2) 139.3 2_665
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
C2 Pt N11 C16 -174.3(7)
C1 Pt N11 C16 21(4)
C41 Pt N11 C16 94.8(7)
N22 Pt N11 C16 1.7(6)
N51 Pt N11 C16 -84.4(7)
C2 Pt N11 C12 11.7(9)
C1 Pt N11 C12 -153(4)
C41 Pt N11 C12 -79.2(9)
N22 Pt N11 C12 -172.3(9)
N51 Pt N11 C12 101.6(9)
C16 N11 C12 C13 -2.3(15)
Pt N11 C12 C13 171.5(7)
N11 C12 C13 C14 2.5(16)
N11 C12 C13 C23 -175.8(13)
C12 C13 C14 C15 -1.5(18)
C23 C13 C14 C15 176.9(12)
C13 C14 C15 C16 0.2(17)
C12 N11 C16 C15 0.9(14)
Pt N11 C16 C15 -173.5(7)
C12 N11 C16 C17 175.4(8)
Pt N11 C16 C17 1.0(10)
C14 C15 C16 N11 0.1(15)
C14 C15 C16 C17 -174.1(9)
N11 C16 C17 N22 -5.0(12)
C15 C16 C17 N22 169.5(8)
N11 C16 C17 C18 173.4(9)
C15 C16 C17 C18 -12.0(14)
N22 C17 C18 C19 0.4(14)
C16 C17 C18 C19 -178.1(9)
C17 C18 C19 C20 -2.9(15)
C18 C19 C20 C21 3.3(14)
C18 C19 C20 N28 -178.5(9)
C19 C20 C21 N22 -1.4(14)
N28 C20 C21 N22 -179.7(8)
C20 C21 N22 C17 -1.2(14)
C20 C21 N22 Pt 172.0(7)
C18 C17 N22 C21 1.7(13)
C16 C17 N22 C21 -179.8(8)
C18 C17 N22 Pt -172.1(7)
C16 C17 N22 Pt 6.4(10)
C2 Pt N22 C21 -134(4)
C1 Pt N22 C21 3.9(8)
C41 Pt N22 C21 90.4(7)
N11 Pt N22 C21 -177.9(8)
N51 Pt N22 C21 -88.1(7)
C2 Pt N22 C17 39(4)
C1 Pt N22 C17 177.4(6)
C41 Pt N22 C17 -96.1(6)
N11 Pt N22 C17 -4.4(6)
N51 Pt N22 C17 85.4(6)
C14 C13 C23 O24 -5(3)
C12 C13 C23 O24 173.6(16)
C14 C13 C23 O25 -178.3(14)
C12 C13 C23 O25 0(2)
O24 C23 O25 C26 -1(3)
C13 C23 O25 C26 172.6(14)
C23 O25 C26 C27B -44(3)
C23 O25 C26 C27A 50(4)
C21 C20 N28 C29 -178.0(11)
C19 C20 N28 C29 3.7(18)
C20 N28 C29 O30 -3(2)
C20 N28 C29 O31 179.1(10)
O30 C29 O31 C32 4(3)
N28 C29 O31 C32 -178.7(16)
C29 O31 C32 C33 174(2)
C2 Pt C41 C42 -82.7(8)
C1 Pt C41 C42 -168.1(8)
N22 Pt C41 C42 93.2(7)
N11 Pt C41 C42 17.0(8)
N51 Pt C41 C42 165(12)
Pt C41 C42 C47 -90.1(10)
Pt C41 C42 C43 90.3(10)
C47 C42 C43 C44 0.2(14)
C41 C42 C43 C44 179.8(9)
C42 C43 C44 C45 1.8(16)
C43 C44 C45 C46 -2.2(15)
C43 C44 C45 C48 177.6(10)
C44 C45 C46 C47 0.7(15)
C48 C45 C46 C47 -179.1(10)
C43 C42 C47 C46 -1.8(14)
C41 C42 C47 C46 178.6(9)
C45 C46 C47 C42 1.4(15)
C46 C45 C48 O49 3.0(17)
C44 C45 C48 O49 -176.8(11)
C46 C45 C48 O50 -176.3(11)
C44 C45 C48 O50 4.0(17)
C2 Pt N51 C52 52.8(9)
C1 Pt N51 C52 138.3(8)
C41 Pt N51 C52 166(12)
N22 Pt N51 C52 -123.0(8)
N11 Pt N51 C52 -46.8(8)
C2 Pt N51 C56 -129.6(8)
C1 Pt N51 C56 -44.1(8)
C41 Pt N51 C56 -17(12)
N22 Pt N51 C56 54.6(8)
N11 Pt N51 C56 130.8(8)
C56 N51 C52 C53 -0.7(16)
Pt N51 C52 C53 176.8(8)
N51 C52 C53 C54 -0.4(16)
N51 C52 C53 C57 177.5(11)
C52 C53 C54 C55 2.8(18)
C57 C53 C54 C55 -175.1(12)
C53 C54 C55 C56 -4.0(19)
C53 C54 C55 C60 -179.3(13)
C52 N51 C56 C55 -0.4(16)
Pt N51 C56 C55 -178.1(8)
C54 C55 C56 N51 2.8(18)
C60 C55 C56 N51 178.4(12)
C52 C53 C57 O58 7(2)
C54 C53 C57 O58 -174.9(16)
C52 C53 C57 O59 178.4(12)
C54 C53 C57 O59 -4(2)
C54 C55 C60 O62 -12(2)
C56 C55 C60 O62 173.0(15)
C54 C55 C60 O61 176.4(15)
C56 C55 C60 O61 1(2)
C105 O101 C102 C103 -36(2)
O101 C102 C103 C104 40(3)
C102 C103 C104 C105 -28(4)
C102 O101 C105 C104 19(2)
C103 C104 C105 O101 7(3)
C201 C202 C203 C204 -177(6)
C202 C203 C204 C205 -88(5)
C203 C204 C205 C206 -179(4)
