#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:08:29 +0200 (lun 06 de jul de 2020) $
#$Revision: 253900 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/46/7704608.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_7704608
loop_
_publ_author_name
'Hao, Zhaoran'
'Zhang, Kai'
'Chen, Kuan'
'Wang, Pu'
'Lu, Zhiyun'
'Zhu, Weiguo'
'Liu, Yu'
_publ_section_title
;
 More efficient spin-orbit coupling: adjusting the ligand field strength
 to the second metal ion in asymmetric binuclear platinum(ii)
 configurations.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8722
_journal_page_last               8733
_journal_paper_doi               10.1039/d0dt00939c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H28 F2 N2 O2 Pt'
_chemical_formula_sum            'C27 H28 F2 N2 O2 Pt'
_chemical_formula_weight         645.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.1000(10)
_cell_angle_beta                 98.4650(10)
_cell_angle_gamma                106.9290(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4374(3)
_cell_length_b                   13.3848(4)
_cell_length_c                   19.0129(5)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.395
_cell_measurement_theta_min      2.562
_cell_volume                     2510.57(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25739
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.476
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.630
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0625 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.8279. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.856
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+4.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7507
_reflns_number_total             8821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00939c2.cif
_cod_data_source_block           08305_0m
_cod_depositor_comments
'Adding full bibliography for 7704606--7704610.cif.'
_cod_database_code               7704608
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.662
_shelx_estimated_absorpt_t_min   0.466
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C47 \\sim C49-C47 \\sim C48-C47 \\sim C53-C47 \\sim C51-C47 \\sim C54-C47
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C49(0.6) H49A(0.6) H49B(0.6) H49C(0.6) C53(0.6) H53A(0.6)
 H53B(0.6) H53C(0.6) C51(0.6) H51A(0.6) H51B(0.6) H51C(0.6) C54(0.4) H54A(0.4)
 H54B(0.4) H54C(0.4) C50(0.4) H50A(0.4) H50B(0.4) H50C(0.4) C48(0.4) H48A(0.4)
 H48B(0.4) H48C(0.4)
6.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C35(H35), C13(H13), C10(H10), C11(H11), C8(H8), C18(H18), C38(H38),
 C29(H29), C14(H14), C3(H3), C45(H45), C40(H40), C43(H43), C31(H31), C41(H41),
 C42(H42), C15(H15), C16(H16), C1(H1)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C58(H58A,H58B,H58C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C),
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C48(H48A,H48B,
 H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.65339(2) 0.04295(2) 0.67499(2) 0.02338(6) Uani 1 1 d . U . . .
Pt2 Pt 0.58763(2) 0.44433(2) 0.17634(2) 0.02687(6) Uani 1 1 d . U . . .
O2 O 0.4805(3) 0.0051(3) 0.72200(16) 0.0312(8) Uani 1 1 d . U . . .
O3 O 0.7173(3) 0.4660(3) 0.26735(17) 0.0365(8) Uani 1 1 d . U . . .
O1 O 0.7616(3) 0.0063(3) 0.76173(16) 0.0295(7) Uani 1 1 d . U . . .
O4 O 0.4600(3) 0.5079(3) 0.22206(16) 0.0324(8) Uani 1 1 d . U . . .
F2 F 0.8486(3) 0.1777(2) 0.44338(14) 0.0434(8) Uani 1 1 d . U . . .
F4 F 0.6670(3) 0.2995(3) -0.06356(15) 0.0491(8) Uani 1 1 d . U . . .
N1 N 0.5618(4) 0.0897(3) 0.58826(19) 0.0240(8) Uani 1 1 d . U . . .
N3 N 0.4636(4) 0.4111(3) 0.08467(19) 0.0262(8) Uani 1 1 d . U . . .
F1 F 1.1464(3) 0.0709(3) 0.61372(16) 0.0602(10) Uani 1 1 d . U . . .
F3 F 1.0319(3) 0.3553(3) 0.12145(17) 0.0610(10) Uani 1 1 d . U . . .
N4 N 0.0641(4) 0.3147(3) -0.1059(2) 0.0394(10) Uani 1 1 d . U . . .
C7 C 0.6367(5) 0.1257(3) 0.5349(2) 0.0236(9) Uani 1 1 d . U . . .
C6 C 0.8036(4) 0.0770(3) 0.6198(2) 0.0220(9) Uani 1 1 d . U . . .
C34 C 0.5051(5) 0.3680(4) 0.0300(2) 0.0265(10) Uani 1 1 d . U . . .
C37 C 0.2533(5) 0.3988(4) 0.0129(2) 0.0295(10) Uani 1 1 d . U . . .
H37 H 0.167714 0.411714 0.007969 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7021(5) 0.3914(4) 0.1216(2) 0.0294(10) Uani 1 1 d . U . . .
C35 C 0.4184(5) 0.3381(4) -0.0336(2) 0.0288(10) Uani 1 1 d . U . . .
H35 H 0.447251 0.307776 -0.071308 0.035 Uiso 1 1 calc R . . . .
C33 C 0.6431(5) 0.3597(4) 0.0504(2) 0.0283(10) Uani 1 1 d . U . . .
C13 C 0.4360(5) 0.2258(4) 0.3403(3) 0.0338(11) Uani 1 1 d . U . . .
H13 H 0.522813 0.217837 0.337862 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3729(5) 0.1271(4) 0.5206(2) 0.0306(11) Uani 1 1 d . U . . .
H10 H 0.281083 0.126899 0.516757 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4323(4) 0.0897(4) 0.5807(2) 0.0290(10) Uani 1 1 d . U . . .
H11 H 0.380147 0.063430 0.617187 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7757(4) 0.1172(3) 0.5527(2) 0.0243(9) Uani 1 1 d . U . . .
C9 C 0.4455(5) 0.1648(4) 0.4662(2) 0.0264(10) Uani 1 1 d . U . . .
C8 C 0.5798(5) 0.1627(4) 0.4745(2) 0.0278(10) Uani 1 1 d . U . . .
H8 H 0.632494 0.187132 0.437877 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5816(5) -0.0451(4) 0.8307(2) 0.0321(11) Uani 1 1 d . U . . .
H18 H 0.561586 -0.073069 0.875099 0.039 Uiso 1 1 calc R . . . .
C36 C 0.2892(5) 0.3516(4) -0.0437(2) 0.0285(10) Uani 1 1 d . U . . .
C19 C 0.7150(5) -0.0250(4) 0.8195(2) 0.0283(10) Uani 1 1 d . U . . .
C44 C 0.4842(5) 0.5477(4) 0.2853(3) 0.0350(11) Uani 1 1 d . U . . .
N2 N 0.2561(5) 0.2137(4) 0.4068(2) 0.0446(11) Uani 1 1 d . U . . .
C39 C 0.1933(5) 0.3196(4) -0.1104(2) 0.0296(10) Uani 1 1 d . U . . .
C52 C 0.3783(5) 0.2037(4) 0.4022(2) 0.0288(10) Uani 1 1 d . U . . .
C17 C 0.4734(5) -0.0290(4) 0.7843(3) 0.0311(11) Uani 1 1 d . U . . .
C38 C 0.3402(5) 0.4261(4) 0.0746(2) 0.0293(10) Uani 1 1 d . U . . .
H38 H 0.313141 0.457255 0.112577 0.035 Uiso 1 1 calc R . . . .
C46 C 0.7001(5) 0.5046(4) 0.3251(3) 0.0389(12) Uani 1 1 d . U . . .
C29 C 0.8344(5) 0.3895(4) 0.1453(3) 0.0341(11) Uani 1 1 d . U . . .
H29 H 0.875890 0.409716 0.193085 0.041 Uiso 1 1 calc R . . . .
C24 C 0.3318(5) -0.0503(4) 0.8053(3) 0.0367(12) Uani 1 1 d . U . . .
C20 C 0.8214(5) -0.0369(4) 0.8809(2) 0.0319(11) Uani 1 1 d . U . . .
C4 C 0.8739(5) 0.1395(4) 0.5087(2) 0.0305(11) Uani 1 1 d . U . . .
C55 C 0.3836(6) 0.6049(4) 0.3017(3) 0.0413(13) Uani 1 1 d . U . . .
C47 C 0.8113(6) 0.5043(4) 0.3887(3) 0.0469(13) Uani 1 1 d D U . . .
C2 C 1.0221(5) 0.0859(4) 0.5929(3) 0.0341(11) Uani 1 1 d . U . . .
C14 C 0.3659(6) 0.2594(4) 0.2826(3) 0.0422(13) Uani 1 1 d . U . . .
H14 H 0.404275 0.275913 0.240208 0.051 Uiso 1 1 calc R . . . .
C32 C 0.7202(5) 0.3283(4) 0.0057(2) 0.0331(11) Uani 1 1 d . U . . .
C30 C 0.9030(5) 0.3576(4) 0.0977(3) 0.0391(12) Uani 1 1 d . U . . .
C3 C 0.9985(5) 0.1256(4) 0.5279(3) 0.0362(12) Uani 1 1 d . U . . .
H3 H 1.065506 0.142735 0.497532 0.043 Uiso 1 1 calc R . . . .
C45 C 0.5957(6) 0.5460(4) 0.3353(3) 0.0399(12) Uani 1 1 d . U . . .
H45 H 0.601128 0.576267 0.381251 0.048 Uiso 1 1 calc R . . . .
C40 C 0.2307(5) 0.2957(4) -0.1738(3) 0.0354(11) Uani 1 1 d . U . . .
H40 H 0.322534 0.300151 -0.176033 0.042 Uiso 1 1 calc R . . . .
C22 C 0.9577(5) -0.0180(5) 0.8564(3) 0.0514(16) Uani 1 1 d . U . . .
H22A H 0.950842 -0.070248 0.818720 0.077 Uiso 1 1 calc GR . . . .
H22B H 1.025253 -0.023769 0.896629 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.985398 0.052102 0.837982 0.077 Uiso 1 1 calc GR . . . .
C43 C -0.0283(6) 0.2863(4) -0.1650(3) 0.0427(13) Uani 1 1 d . U . . .
H43 H -0.119343 0.283805 -0.162274 0.051 Uiso 1 1 calc R . . . .
C25 C 0.3233(6) -0.0893(5) 0.8805(3) 0.0458(14) Uani 1 1 d . U . . .
H25A H 0.351445 -0.153071 0.884734 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.229768 -0.104501 0.889768 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.383195 -0.035415 0.915167 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.8330(6) 0.0453(5) 0.9394(3) 0.0570(16) Uani 1 1 d . U . . .
H21A H 0.850417 0.114455 0.919244 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.907909 0.045275 0.977120 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.748219 0.028805 0.959270 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.8509(5) 0.3271(4) 0.0277(3) 0.0401(12) Uani 1 1 d . U . . .
H31 H 0.902524 0.306389 -0.003641 0.048 Uiso 1 1 calc R . . . .
C41 C 0.1338(6) 0.2652(4) -0.2338(3) 0.0401(12) Uani 1 1 d . U . . .
H41 H 0.157801 0.247700 -0.277497 0.048 Uiso 1 1 calc R . . . .
C42 C 0.0027(6) 0.2608(4) -0.2292(3) 0.0406(12) Uani 1 1 d . U . . .
H42 H -0.065903 0.240325 -0.269652 0.049 Uiso 1 1 calc R . . . .
C15 C 0.2404(7) 0.2688(5) 0.2870(3) 0.0520(15) Uani 1 1 d . U . . .
H15 H 0.189445 0.290799 0.247784 0.062 Uiso 1 1 calc R . . . .
C26 C 0.2979(6) 0.0539(5) 0.8008(4) 0.0602(18) Uani 1 1 d . U . . .
H26A H 0.364341 0.105872 0.834392 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.206979 0.043897 0.812811 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.300691 0.078311 0.752345 0.090 Uiso 1 1 calc GR . . . .
C16 C 0.1900(7) 0.2456(5) 0.3495(3) 0.0573(17) Uani 1 1 d . U . . .
H16 H 0.102894 0.252481 0.352391 0.069 Uiso 1 1 calc R . . . .
C58 C 0.4278(8) 0.7121(5) 0.2689(4) 0.0657(19) Uani 1 1 d . U . . .
H58A H 0.521062 0.749437 0.290125 0.098 Uiso 1 1 calc GR . . . .
H58B H 0.367443 0.752925 0.278276 0.098 Uiso 1 1 calc GR . . . .
H58C H 0.423088 0.702294 0.217391 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.2338(6) -0.1316(5) 0.7528(3) 0.0592(16) Uani 1 1 d . U . . .
H27A H 0.234918 -0.105669 0.704706 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.142203 -0.145966 0.764893 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.260490 -0.196052 0.754855 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.7792(6) -0.1465(5) 0.9090(3) 0.0543(16) Uani 1 1 d . U . . .
H23A H 0.690115 -0.159890 0.924082 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.845992 -0.151991 0.949631 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.774261 -0.198099 0.871258 0.081 Uiso 1 1 calc GR . . . .
C56 C 0.3828(7) 0.6210(6) 0.3815(3) 0.0651(19) Uani 1 1 d . U . . .
H56A H 0.365294 0.553350 0.403788 0.098 Uiso 1 1 calc GR . . . .
H56B H 0.311522 0.652761 0.388144 0.098 Uiso 1 1 calc GR . . . .
H56C H 0.470948 0.667229 0.403694 0.098 Uiso 1 1 calc GR . . . .
C57 C 0.2408(6) 0.5471(5) 0.2662(4) 0.0635(18) Uani 1 1 d . U . . .
H57A H 0.238097 0.543346 0.214540 0.095 Uiso 1 1 calc GR . . . .
H57B H 0.177996 0.584423 0.277759 0.095 Uiso 1 1 calc GR . . . .
H57C H 0.214263 0.476206 0.283550 0.095 Uiso 1 1 calc GR . . . .
C49 C 0.7449(13) 0.4531(11) 0.4509(6) 0.067(3) Uani 0.6 1 d D U P A 2
H49A H 0.706071 0.501365 0.473005 0.100 Uiso 0.6 1 calc GR . P A 2
H49B H 0.812954 0.435943 0.486070 0.100 Uiso 0.6 1 calc GR . P A 2
H49C H 0.672855 0.388938 0.433625 0.100 Uiso 0.6 1 calc GR . P A 2
C53 C 0.8959(13) 0.4329(12) 0.3687(6) 0.081(3) Uani 0.6 1 d D U P A 2
H53A H 0.834745 0.364500 0.350412 0.121 Uiso 0.6 1 calc GR . P A 2
H53B H 0.956833 0.423995 0.411068 0.121 Uiso 0.6 1 calc GR . P A 2
H53C H 0.949482 0.465366 0.332090 0.121 Uiso 0.6 1 calc GR . P A 2
C51 C 0.9007(14) 0.6118(8) 0.4082(8) 0.081(3) Uani 0.6 1 d D U P A 2
H51A H 0.951271 0.638209 0.369234 0.121 Uiso 0.6 1 calc GR . P A 2
H51B H 0.964337 0.611165 0.451450 0.121 Uiso 0.6 1 calc GR . P A 2
H51C H 0.845492 0.657325 0.416828 0.121 Uiso 0.6 1 calc GR . P A 2
C54 C 0.9487(14) 0.5640(18) 0.3730(11) 0.084(5) Uani 0.4 1 d D U P A 1
H54A H 0.974437 0.524944 0.336550 0.125 Uiso 0.4 1 calc GR . P A 1
H54B H 1.015150 0.573585 0.416513 0.125 Uiso 0.4 1 calc GR . P A 1
H54C H 0.946482 0.632440 0.355651 0.125 Uiso 0.4 1 calc GR . P A 1
C50 C 0.805(3) 0.575(2) 0.4533(10) 0.115(7) Uani 0.4 1 d D U P A 1
H50A H 0.801296 0.643249 0.436769 0.172 Uiso 0.4 1 calc GR . P A 1
H50B H 0.886423 0.583753 0.488886 0.172 Uiso 0.4 1 calc GR . P A 1
H50C H 0.724389 0.541406 0.474757 0.172 Uiso 0.4 1 calc GR . P A 1
C48 C 0.787(3) 0.3993(12) 0.4145(15) 0.135(10) Uani 0.4 1 d D U P A 1
H48A H 0.705844 0.381677 0.437517 0.202 Uiso 0.4 1 calc GR . P A 1
H48B H 0.865288 0.396008 0.448885 0.202 Uiso 0.4 1 calc GR . P A 1
H48C H 0.773848 0.349444 0.374325 0.202 Uiso 0.4 1 calc GR . P A 1
C1 C 0.9324(4) 0.0573(3) 0.6471(2) 0.0246(9) Uani 1 1 d . U . . .
H1 H 0.954203 0.030554 0.692035 0.030 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O1 Pt1 O2 91.58(12) . . ?
N1 Pt1 O2 92.71(13) . . ?
N1 Pt1 O1 174.70(14) . . ?
C6 Pt1 O2 173.37(15) . . ?
C6 Pt1 O1 94.65(15) . . ?
C6 Pt1 N1 81.19(16) . . ?
O3 Pt2 O4 91.58(13) . . ?
N3 Pt2 O3 174.77(14) . . ?
N3 Pt2 O4 92.71(13) . . ?
C28 Pt2 O3 94.43(17) . . ?
C28 Pt2 O4 172.81(16) . . ?
C28 Pt2 N3 81.51(17) . . ?
C17 O2 Pt1 124.8(3) . . ?
C46 O3 Pt2 124.6(3) . . ?
C19 O1 Pt1 124.9(3) . . ?
C44 O4 Pt2 125.0(3) . . ?
C7 N1 Pt1 117.8(3) . . ?
C11 N1 Pt1 122.7(3) . . ?
C11 N1 C7 119.5(4) . . ?
C34 N3 Pt2 117.6(3) . . ?
C38 N3 Pt2 123.1(3) . . ?
C38 N3 C34 119.3(4) . . ?
C43 N4 C39 118.1(4) . . ?
N1 C7 C5 111.3(4) . . ?
N1 C7 C8 120.4(4) . . ?
C8 C7 C5 128.4(4) . . ?
C5 C6 Pt1 115.1(3) . . ?
C5 C6 C1 124.0(4) . . ?
C1 C6 Pt1 120.9(3) . . ?
N3 C34 C35 119.5(4) . . ?
N3 C34 C33 111.5(4) . . ?
C35 C34 C33 129.1(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C33 C28 Pt2 114.2(3) . . ?
C29 C28 Pt2 126.4(4) . . ?
C29 C28 C33 119.3(4) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C28 C33 C34 115.2(4) . . ?
C32 C33 C34 126.3(4) . . ?
C32 C33 C28 118.5(4) . . ?
C52 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C52 119.2(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
N1 C11 C10 121.2(4) . . ?
N1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C6 C5 C7 114.6(4) . . ?
C4 C5 C7 126.2(4) . . ?
C4 C5 C6 119.2(4) . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 C52 119.4(4) . . ?
C8 C9 C52 123.3(4) . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C19 C18 H18 116.3 . . ?
C19 C18 C17 127.5(4) . . ?
C17 C18 H18 116.3 . . ?
C37 C36 C35 116.9(4) . . ?
C37 C36 C39 120.1(4) . . ?
C35 C36 C39 123.1(4) . . ?
O1 C19 C18 126.3(4) . . ?
O1 C19 C20 114.8(4) . . ?
C18 C19 C20 118.9(4) . . ?
O4 C44 C55 114.1(4) . . ?
O4 C44 C45 124.3(5) . . ?
C45 C44 C55 121.6(4) . . ?
C52 N2 C16 117.6(5) . . ?
N4 C39 C36 115.2(4) . . ?
N4 C39 C40 121.4(5) . . ?
C40 C39 C36 123.4(4) . . ?
C13 C52 C9 122.8(4) . . ?
N2 C52 C13 121.6(4) . . ?
N2 C52 C9 115.6(4) . . ?
O2 C17 C18 124.9(4) . . ?
O2 C17 C24 113.3(4) . . ?
C18 C17 C24 121.8(4) . . ?
N3 C38 C37 122.9(4) . . ?
N3 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
O3 C46 C47 113.5(5) . . ?
O3 C46 C45 127.1(5) . . ?
C45 C46 C47 119.4(5) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.3(5) . . ?
C30 C29 H29 120.9 . . ?
C25 C24 C17 113.5(4) . . ?
C25 C24 C26 109.1(4) . . ?
C26 C24 C17 106.4(4) . . ?
C27 C24 C17 108.0(4) . . ?
C27 C24 C25 108.9(5) . . ?
C27 C24 C26 111.0(5) . . ?
C22 C20 C19 110.5(4) . . ?
C22 C20 C21 109.1(5) . . ?
C22 C20 C23 108.9(4) . . ?
C21 C20 C19 107.5(4) . . ?
C23 C20 C19 110.4(4) . . ?
C23 C20 C21 110.5(5) . . ?
F2 C4 C5 120.1(4) . . ?
C3 C4 F2 117.2(4) . . ?
C3 C4 C5 122.7(4) . . ?
C44 C55 C58 105.7(4) . . ?
C44 C55 C56 113.7(5) . . ?
C56 C55 C58 109.2(5) . . ?
C57 C55 C44 110.7(4) . . ?
C57 C55 C58 108.5(5) . . ?
C57 C55 C56 108.8(5) . . ?
C46 C47 C53 109.4(6) . . ?
C46 C47 C50 111.5(9) . . ?
C49 C47 C46 109.4(6) . . ?
C49 C47 C53 105.0(8) . . ?
C51 C47 C46 110.6(6) . . ?
C51 C47 C49 112.1(9) . . ?
C51 C47 C53 110.2(9) . . ?
C54 C47 C46 110.8(8) . . ?
C54 C47 C50 98.5(14) . . ?
C48 C47 C46 109.3(9) . . ?
C48 C47 C54 120.4(16) . . ?
C48 C47 C50 105.6(17) . . ?
F1 C2 C1 112.8(4) . . ?
C3 C2 F1 118.2(4) . . ?
C3 C2 C1 129.0(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
F4 C32 C33 119.8(4) . . ?
F4 C32 C31 117.2(4) . . ?
C31 C32 C33 123.0(5) . . ?
F3 C30 C29 117.8(5) . . ?
F3 C30 C31 117.5(4) . . ?
C29 C30 C31 124.7(5) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 C4 116.7(4) . . ?
C2 C3 H3 121.6 . . ?
C44 C45 H45 116.4 . . ?
C46 C45 C44 127.1(5) . . ?
C46 C45 H45 116.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C43 H43 118.5 . . ?
N4 C43 C42 123.1(5) . . ?
C42 C43 H43 118.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C31 C30 116.1(5) . . ?
C32 C31 H31 121.9 . . ?
C30 C31 H31 121.9 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(5) . . ?
C42 C41 H41 120.6 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 118.9(5) . . ?
C41 C42 H42 120.5 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.3(5) . . ?
C16 C15 H15 120.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C16 C15 124.0(5) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C6 C1 C2 108.3(4) . . ?
C6 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
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 O2 2.063(3) . ?
Pt1 O1 2.003(3) . ?
Pt1 N1 1.978(4) . ?
Pt1 C6 1.959(4) . ?
Pt2 O3 1.998(3) . ?
Pt2 O4 2.062(3) . ?
Pt2 N3 1.978(4) . ?
Pt2 C28 1.966(5) . ?
O2 C17 1.275(5) . ?
O3 C46 1.271(6) . ?
O1 C19 1.287(5) . ?
O4 C44 1.275(6) . ?
F2 C4 1.364(5) . ?
F4 C32 1.360(5) . ?
N1 C7 1.374(5) . ?
N1 C11 1.338(5) . ?
N3 C34 1.370(6) . ?
N3 C38 1.346(6) . ?
F1 C2 1.371(5) . ?
F3 C30 1.365(5) . ?
N4 C39 1.346(6) . ?
N4 C43 1.343(6) . ?
C7 C5 1.477(6) . ?
C7 C8 1.376(6) . ?
C6 C5 1.409(6) . ?
C6 C1 1.465(6) . ?
C34 C35 1.381(6) . ?
C34 C33 1.471(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.397(6) . ?
C37 C38 1.351(6) . ?
C28 C33 1.413(7) . ?
C28 C29 1.396(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(6) . ?
C33 C32 1.394(6) . ?
C13 H13 0.9500 . ?
C13 C52 1.394(6) . ?
C13 C14 1.378(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C10 C9 1.382(6) . ?
C11 H11 0.9500 . ?
C5 C4 1.383(6) . ?
C9 C8 1.395(6) . ?
C9 C52 1.487(6) . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(6) . ?
C18 C17 1.396(6) . ?
C36 C39 1.471(7) . ?
C19 C20 1.531(6) . ?
C44 C55 1.532(7) . ?
C44 C45 1.396(7) . ?
N2 C52 1.336(6) . ?
N2 C16 1.341(7) . ?
C39 C40 1.386(7) . ?
C17 C24 1.534(6) . ?
C38 H38 0.9500 . ?
C46 C47 1.549(7) . ?
C46 C45 1.394(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(7) . ?
C24 C25 1.529(7) . ?
C24 C26 1.534(7) . ?
C24 C27 1.508(8) . ?
C20 C22 1.514(7) . ?
C20 C21 1.530(7) . ?
C20 C23 1.526(7) . ?
C4 C3 1.364(6) . ?
C55 C58 1.537(8) . ?
C55 C56 1.535(7) . ?
C55 C57 1.518(8) . ?
C47 C49 1.521(10) . ?
C47 C53 1.558(10) . ?
C47 C51 1.482(10) . ?
C47 C54 1.499(13) . ?
C47 C50 1.567(13) . ?
C47 C48 1.452(12) . ?
C2 C3 1.362(7) . ?
C2 C1 1.470(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(8) . ?
C32 C31 1.372(7) . ?
C30 C31 1.374(7) . ?
C3 H3 0.9500 . ?
C45 H45 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.382(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.375(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.369(7) . ?
C42 H42 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.369(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C1 H1 0.9500 . ?
