#------------------------------------------------------------------------------
#$Date: 2021-07-08 04:30:09 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564019.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_1564019
loop_
_publ_author_name
'Zhao, Shunan'
'zhu, yifan'
'Li, Ling'
'GUERCHAIS, Veronique'
'Boixel, Julien'
'Wong, Keith Man-Chung'
_publ_section_title
;
 Switchable Phosphorescence and Delayed Fluorescence of a New
 Rhodamine-Like Dye Through the Allenylidene Formation in a
 Cyclometallated Platinum(II) System
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02787E
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H45 N3 O3 Pt'
_chemical_formula_sum            'C50 H45 N3 O3 Pt'
_chemical_formula_weight         930.98
_chemical_name_systematic
'(ditertbutyl-NNC)platinum(II)rhodamine actilyde complex'
_chemical_properties_physical    ', Photo-sensitive,acido sensitive'
_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
_audit_update_record
;
2016-09-29 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.971(5)
_cell_angle_beta                 101.370(5)
_cell_angle_gamma                104.503(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0585(14)
_cell_length_b                   15.851(3)
_cell_length_c                   16.470(3)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.58
_cell_measurement_wavelength     0.71073
_cell_volume                     2171.8(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50344
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    3.275
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       stick
_exptl_crystal_F_000             936
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         3.848
_refine_diff_density_min         -3.066
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+10.9687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                8137
_reflns_number_total             9875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc02787e2.cif
_cod_data_source_block           JB4092
_cod_original_cell_volume        2171.8(6)
_cod_database_code               1564019
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 0.24738(3) 0.54191(2) 0.44235(2) 0.02429(9) Uani 1 1 d . . . . .
N1 N 0.2492(5) 0.4582(3) 0.5181(3) 0.0219(10) Uani 1 1 d . . . . .
N2 N 0.1616(6) 0.6025(3) 0.5416(3) 0.0243(10) Uani 1 1 d . . . . .
C1 C 0.3416(7) 0.4593(4) 0.3777(4) 0.0262(12) Uani 1 1 d . . . . .
C2 C 0.3949(7) 0.4611(4) 0.3036(4) 0.0305(13) Uani 1 1 d . . . . .
H2 H 0.3845 0.5068 0.2749 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4623(8) 0.3973(4) 0.2718(4) 0.0341(14) Uani 1 1 d . . . . .
H3 H 0.4980 0.4002 0.2216 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4794(8) 0.3294(4) 0.3110(4) 0.0338(14) Uani 1 1 d . . . . .
H4 H 0.5270 0.2866 0.2882 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4264(8) 0.3243(4) 0.3836(4) 0.0318(14) Uani 1 1 d . . . . .
H5 H 0.4381 0.2778 0.4109 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3565(7) 0.3866(4) 0.4168(4) 0.0249(12) Uani 1 1 d . . . . .
C7 C 0.3008(7) 0.3863(4) 0.4938(4) 0.0258(12) Uani 1 1 d . . . . .
C8 C 0.2963(8) 0.3242(4) 0.5435(4) 0.0335(14) Uani 1 1 d . . . . .
H8 H 0.3354 0.2746 0.5291 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2337(8) 0.3353(5) 0.6154(5) 0.0372(15) Uani 1 1 d . . . . .
C10 C 0.1842(7) 0.4101(4) 0.6372(4) 0.0292(13) Uani 1 1 d . . . . .
H10 H 0.1440 0.4193 0.6862 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1933(7) 0.4720(4) 0.5872(4) 0.0244(12) Uani 1 1 d . . . . .
C12 C 0.1529(7) 0.5574(4) 0.6044(4) 0.0266(12) Uani 1 1 d . . . . .
C13 C 0.1205(7) 0.5922(5) 0.6790(4) 0.0309(13) Uani 1 1 d . . . . .
H13 H 0.1128 0.5580 0.7203 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0987(8) 0.6773(5) 0.6954(4) 0.0344(14) Uani 1 1 d . . . . .
C15 C 0.1023(9) 0.7213(5) 0.6297(5) 0.0380(15) Uani 1 1 d . . . . .
H15 H 0.0831 0.7782 0.6365 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1336(8) 0.6829(4) 0.5550(4) 0.0317(14) Uani 1 1 d . . . . .
H16 H 0.1355 0.7144 0.5114 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2218(10) 0.2636(6) 0.6682(6) 0.0479(19) Uani 1 1 d . . . . .
C18 C 0.077(3) 0.1834(15) 0.6128(14) 0.074(3) Uani 0.557(11) 1 d . . P A 1
H18A H 0.0983 0.1596 0.5582 0.111 Uiso 0.557(11) 1 calc R U P A 1
H18B H -0.0163 0.2041 0.6019 0.111 Uiso 0.557(11) 1 calc R U P A 1
H18C H 0.0589 0.1359 0.6432 0.111 Uiso 0.557(11) 1 calc R U P A 1
C19 C 0.372(3) 0.2472(15) 0.6950(14) 0.074(3) Uani 0.557(11) 1 d . . P A 1
H19A H 0.4044 0.2224 0.6444 0.111 Uiso 0.557(11) 1 calc R U P A 1
H19B H 0.3624 0.2042 0.7306 0.111 Uiso 0.557(11) 1 calc R U P A 1
H19C H 0.4523 0.3039 0.7279 0.111 Uiso 0.557(11) 1 calc R U P A 1
C20 C 0.174(3) 0.2972(13) 0.7537(12) 0.074(3) Uani 0.557(11) 1 d . . P A 1
H20A H 0.1709 0.2520 0.7870 0.111 Uiso 0.557(11) 1 calc R U P A 1
H20B H 0.0700 0.3063 0.7393 0.111 Uiso 0.557(11) 1 calc R U P A 1
H20C H 0.2523 0.3542 0.7876 0.111 Uiso 0.557(11) 1 calc R U P A 1
C18B C 0.332(3) 0.3194(17) 0.7597(16) 0.074(3) Uani 0.443(11) 1 d . . P A 2
H18D H 0.2977 0.3720 0.7796 0.111 Uiso 0.443(11) 1 calc R U P A 2
H18E H 0.4412 0.3396 0.7561 0.111 Uiso 0.443(11) 1 calc R U P A 2
H18F H 0.3246 0.2814 0.8001 0.111 Uiso 0.443(11) 1 calc R U P A 2
C19B C 0.061(3) 0.2088(19) 0.6510(18) 0.074(3) Uani 0.443(11) 1 d . . P A 2
H19D H 0.0060 0.2398 0.6862 0.111 Uiso 0.443(11) 1 calc R U P A 2
H19E H 0.0597 0.1511 0.6647 0.111 Uiso 0.443(11) 1 calc R U P A 2
H19F H 0.0091 0.1980 0.5904 0.111 Uiso 0.443(11) 1 calc R U P A 2
C20B C 0.314(3) 0.1915(18) 0.6387(18) 0.074(3) Uani 0.443(11) 1 d . . P A 2
H20D H 0.3136 0.1510 0.6769 0.111 Uiso 0.443(11) 1 calc R U P A 2
H20E H 0.4229 0.2239 0.6416 0.111 Uiso 0.443(11) 1 calc R U P A 2
H20F H 0.2601 0.1562 0.5798 0.111 Uiso 0.443(11) 1 calc R U P A 2
C21 C 0.0848(9) 0.7231(6) 0.7830(5) 0.0460(19) Uani 1 1 d . . . . .
C22 C 0.0285(14) 0.6548(8) 0.8323(6) 0.071(3) Uani 1 1 d . . . . .
H22A H -0.0716 0.6109 0.7977 0.107 Uiso 1 1 calc R U . . .
H22B H 0.0132 0.6858 0.8860 0.107 Uiso 1 1 calc R U . . .
H22C H 0.1077 0.6235 0.8449 0.107 Uiso 1 1 calc R U . . .
C23 C 0.2506(10) 0.7849(8) 0.8329(6) 0.077(4) Uani 1 1 d . . . . .
H23A H 0.2487 0.8127 0.8910 0.116 Uiso 1 1 calc R U . . .
H23B H 0.2840 0.8321 0.8038 0.116 Uiso 1 1 calc R U . . .
H23C H 0.3250 0.7494 0.8358 0.116 Uiso 1 1 calc R U . . .
C24 C -0.0297(11) 0.7784(7) 0.7746(6) 0.063(3) Uani 1 1 d . . . . .
H24A H -0.1340 0.7392 0.7403 0.094 Uiso 1 1 calc R U . . .
H24B H 0.0082 0.8257 0.7465 0.094 Uiso 1 1 calc R U . . .
H24C H -0.0372 0.8059 0.8316 0.094 Uiso 1 1 calc R U . . .
C31 C 0.2408(7) 0.6256(4) 0.3617(4) 0.0283(10) Uani 1 1 d D . . . .
C32 C 0.2382(7) 0.6651(4) 0.3172(4) 0.0283(10) Uani 1 1 d D . . . .
C33 C 0.2389(9) 0.7222(5) 0.2538(4) 0.0370(16) Uani 1 1 d . . . . .
C34 C 0.2128(13) 0.6806(5) 0.1662(5) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.1937 0.6174 0.1480 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2148(18) 0.7315(6) 0.1073(5) 0.086(4) Uani 1 1 d . . . . .
H35 H 0.1945 0.7029 0.0483 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2465(14) 0.8246(6) 0.1330(5) 0.063(3) Uani 1 1 d . . . . .
O37 O 0.2499(13) 0.8694(4) 0.0698(4) 0.099(3) Uani 1 1 d . . . . .
C38 C 0.2736(14) 0.9609(5) 0.0913(5) 0.064(3) Uani 1 1 d . . . . .
C39 C 0.268(2) 1.0002(7) 0.0245(6) 0.121(7) Uani 1 1 d . . . . .
H39 H 0.2477 0.9641 -0.0320 0.145 Uiso 1 1 calc R U . . .
C40 C 0.292(2) 1.0926(7) 0.0378(6) 0.098(5) Uani 1 1 d . . . . .
C41 C 0.3189(10) 1.1421(5) 0.1214(5) 0.0429(17) Uani 1 1 d . . . . .
H41 H 0.3318 1.2049 0.1329 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3273(9) 1.1010(5) 0.1868(4) 0.0376(15) Uani 1 1 d . . . . .
H42 H 0.3490 1.1367 0.2435 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3058(9) 1.0099(4) 0.1746(4) 0.0363(15) Uani 1 1 d . . . . .
C44 C 0.3059(13) 0.9676(5) 0.2475(5) 0.057(2) Uani 1 1 d . . . . .
C45 C 0.2763(10) 0.8666(5) 0.2181(4) 0.0418(18) Uani 1 1 d . . . . .
C46 C 0.2728(9) 0.8135(4) 0.2769(4) 0.0368(16) Uani 1 1 d . . . . .
H46 H 0.2953 0.8426 0.3358 0.044 Uiso 1 1 calc R U . . .
N47 N 0.3345(16) 1.1387(7) -0.0263(7) 0.054(3) Uani 0.639(9) 1 d D . P B 1
C48 C 0.317(2) 1.0867(11) -0.1125(9) 0.064(4) Uani 0.639(9) 1 d . . P B 1
H48A H 0.3668 1.0380 -0.1087 0.077 Uiso 0.639(9) 1 calc R U P B 1
H48B H 0.3745 1.1264 -0.1431 0.077 Uiso 0.639(9) 1 calc R U P B 1
C49 C 0.149(3) 1.046(2) -0.163(2) 0.080(8) Uani 0.639(9) 1 d . . P B 1
H49A H 0.0893 1.0122 -0.1298 0.120 Uiso 0.639(9) 1 calc R U P B 1
H49B H 0.1441 1.0052 -0.2168 0.120 Uiso 0.639(9) 1 calc R U P B 1
H49C H 0.1045 1.0939 -0.1749 0.120 Uiso 0.639(9) 1 calc R U P B 1
C50 C 0.344(3) 1.2314(13) -0.0172(16) 0.108(6) Uani 0.639(9) 1 d D . P B 1
C51 C 0.188(3) 1.2472(15) -0.0171(13) 0.108(6) Uani 0.639(9) 1 d D . P B 1
H51A H 0.1177 1.2224 -0.0748 0.161 Uiso 0.639(9) 1 calc R U P B 1
H51B H 0.2035 1.3120 0.0007 0.161 Uiso 0.639(9) 1 calc R U P B 1
H51C H 0.1420 1.2175 0.0229 0.161 Uiso 0.639(9) 1 calc R U P B 1
N47B N 0.195(3) 1.1263(12) -0.0274(12) 0.054(3) Uani 0.361(9) 1 d D . P B 2
C48B C 0.119(4) 1.077(2) -0.1122(17) 0.064(4) Uani 0.361(9) 1 d . . P B 2
H48C H 0.0648 1.1143 -0.1412 0.077 Uiso 0.361(9) 1 calc R U P B 2
H48D H 0.0372 1.0229 -0.1113 0.077 Uiso 0.361(9) 1 calc R U P B 2
C49B C 0.225(6) 1.048(5) -0.165(4) 0.080(8) Uani 0.361(9) 1 d . . P B 2
H49D H 0.2925 1.1003 -0.1759 0.120 Uiso 0.361(9) 1 calc R U P B 2
H49E H 0.1596 1.0056 -0.2189 0.120 Uiso 0.361(9) 1 calc R U P B 2
H49F H 0.2900 1.0177 -0.1329 0.120 Uiso 0.361(9) 1 calc R U P B 2
C50B C 0.255(6) 1.2235(16) -0.015(3) 0.108(6) Uani 0.361(9) 1 d D . P B 2
C51B C 0.418(5) 1.285(2) 0.004(2) 0.108(6) Uani 0.361(9) 1 d D . P B 2
H51D H 0.4873 1.2697 0.0488 0.161 Uiso 0.361(9) 1 calc R U P B 2
H51E H 0.4178 1.3471 0.0233 0.161 Uiso 0.361(9) 1 calc R U P B 2
H51F H 0.4555 1.2777 -0.0480 0.161 Uiso 0.361(9) 1 calc R U P B 2
C52 C 0.4319(13) 1.0118(6) 0.3243(6) 0.0710(12) Uani 1 1 d D . . . .
C53 C 0.5980(12) 1.0183(6) 0.3309(6) 0.0710(12) Uani 1 1 d D . . . .
H53 H 0.6264 0.9908 0.2822 0.085 Uiso 1 1 calc R U . . .
C54 C 0.7131(13) 1.0620(6) 0.4040(6) 0.0710(12) Uani 1 1 d D . . . .
H54 H 0.8204 1.0636 0.4102 0.085 Uiso 1 1 calc R U . . .
C55 C 0.6568(13) 1.1058(6) 0.4715(6) 0.0710(12) Uani 1 1 d D . . . .
H55 H 0.7342 1.1386 0.5234 0.085 Uiso 1 1 calc R U . . .
C56 C 0.5051(13) 1.1056(6) 0.4696(6) 0.0710(12) Uani 1 1 d D . . . .
H56 H 0.4755 1.1357 0.5165 0.085 Uiso 1 1 calc R U . . .
C57 C 0.3991(14) 1.0569(6) 0.3919(6) 0.0710(12) Uani 1 1 d D . . . .
C58 C 0.2287(13) 1.0351(7) 0.3646(5) 0.061(2) Uani 1 1 d . . . . .
O59 O 0.1659(8) 0.9845(5) 0.2858(4) 0.0664(17) Uani 1 1 d . . . . .
O60 O 0.1440(14) 1.0669(7) 0.4080(6) 0.118(4) Uani 1 1 d . . . . .
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'
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'
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
N1 Pt1 C1 82.0(2) . . ?
N1 Pt1 C31 178.5(2) . . ?
C1 Pt1 C31 97.4(2) . . ?
N1 Pt1 N2 78.2(2) . . ?
C1 Pt1 N2 160.0(2) . . ?
C31 Pt1 N2 102.4(2) . . ?
C11 N1 C7 123.2(5) . . ?
C11 N1 Pt1 119.5(4) . . ?
C7 N1 Pt1 117.2(4) . . ?
C16 N2 C12 117.5(5) . . ?
C16 N2 Pt1 128.4(4) . . ?
C12 N2 Pt1 113.6(4) . . ?
C2 C1 C6 116.8(6) . . ?
C2 C1 Pt1 131.1(5) . . ?
C6 C1 Pt1 112.0(4) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 C7 123.3(5) . . ?
C1 C6 C7 115.8(5) . . ?
N1 C7 C8 118.5(6) . . ?
N1 C7 C6 112.7(5) . . ?
C8 C7 C6 128.8(6) . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 C17 121.4(7) . . ?
C8 C9 C17 119.7(7) . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 119.7(6) . . ?
N1 C11 C12 113.8(5) . . ?
C10 C11 C12 126.4(6) . . ?
C13 C12 N2 122.1(6) . . ?
C13 C12 C11 123.3(6) . . ?
N2 C12 C11 114.4(5) . . ?
C12 C13 C14 120.9(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.3(6) . . ?
C13 C14 C21 121.8(7) . . ?
C15 C14 C21 121.7(7) . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N2 C16 C15 122.5(6) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C19B C17 C9 110.7(11) . . ?
C19 C17 C9 111.5(8) . . ?
C19 C17 C18 118.8(14) . . ?
C9 C17 C18 104.5(8) . . ?
C19B C17 C18B 125.6(15) . . ?
C9 C17 C18B 102.8(9) . . ?
C19 C17 C20 106.0(12) . . ?
C9 C17 C20 110.8(8) . . ?
C18 C17 C20 105.1(12) . . ?
C19B C17 C20B 103.6(16) . . ?
C9 C17 C20B 111.4(9) . . ?
C18B C17 C20B 102.4(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C24 C21 C22 108.0(7) . . ?
C24 C21 C14 111.5(7) . . ?
C22 C21 C14 111.6(7) . . ?
C24 C21 C23 109.8(8) . . ?
C22 C21 C23 109.2(8) . . ?
C14 C21 C23 106.7(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 Pt1 176.2(6) . . ?
C31 C32 C33 178.5(7) . . ?
C46 C33 C34 117.5(6) . . ?
C46 C33 C32 123.4(6) . . ?
C34 C33 C32 119.0(6) . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
O37 C36 C45 123.7(7) . . ?
O37 C36 C35 116.3(7) . . ?
C45 C36 C35 120.0(7) . . ?
C36 O37 C38 118.5(6) . . ?
O37 C38 C39 115.3(8) . . ?
O37 C38 C43 122.5(7) . . ?
C39 C38 C43 122.2(7) . . ?
C38 C39 C40 120.9(9) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 117.2(8) . . ?
C41 C40 N47 119.5(9) . . ?
C39 C40 N47 120.6(10) . . ?
C41 C40 N47B 113.2(11) . . ?
C39 C40 N47B 118.7(13) . . ?
C42 C41 C40 120.3(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C38 C43 C42 116.3(6) . . ?
C38 C43 C44 122.7(7) . . ?
C42 C43 C44 120.8(6) . . ?
C52 C44 C43 117.0(8) . . ?
C52 C44 C45 114.5(8) . . ?
C43 C44 C45 111.2(6) . . ?
C52 C44 O59 97.3(7) . . ?
C43 C44 O59 107.0(7) . . ?
C45 C44 O59 108.3(7) . . ?
C36 C45 C46 118.2(6) . . ?
C36 C45 C44 121.1(6) . . ?
C46 C45 C44 120.6(6) . . ?
C33 C46 C45 123.3(6) . . ?
C33 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C50 N47 C40 121.0(13) . . ?
C50 N47 C48 116.1(13) . . ?
C40 N47 C48 119.8(10) . . ?
N47 C48 C49 113.0(17) . . ?
N47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N47 C50 C51 112(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48B N47B C50B 115(2) . . ?
C48B N47B C40 124.5(18) . . ?
C50B N47B C40 112(2) . . ?
N47B C48B C49B 116(3) . . ?
N47B C48B H48C 108.4 . . ?
C49B C48B H48C 108.4 . . ?
N47B C48B H48D 108.4 . . ?
C49B C48B H48D 108.4 . . ?
H48C C48B H48D 107.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N47B C50B C51B 132(4) . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C57 C52 C44 118.6(10) . . ?
C57 C52 C53 116.7(10) . . ?
C44 C52 C53 124.5(9) . . ?
C54 C53 C52 122.5(10) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 113.5(11) . . ?
C53 C54 H54 123.2 . . ?
C55 C54 H54 123.2 . . ?
C56 C55 C54 127.6(10) . . ?
C56 C55 H55 116.2 . . ?
C54 C55 H55 116.2 . . ?
C55 C56 C57 112.9(10) . . ?
C55 C56 H56 123.5 . . ?
C57 C56 H56 123.5 . . ?
C52 C57 C56 126.7(11) . . ?
C52 C57 C58 102.2(8) . . ?
C56 C57 C58 131.0(10) . . ?
O60 C58 O59 120.8(11) . . ?
O60 C58 C57 124.8(10) . . ?
O59 C58 C57 114.1(8) . . ?
C58 O59 C44 107.3(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 N1 1.987(5) . ?
Pt1 C1 1.990(6) . ?
Pt1 C31 2.051(7) . ?
Pt1 N2 2.116(5) . ?
N1 C11 1.337(8) . ?
N1 C7 1.358(8) . ?
N2 C16 1.346(8) . ?
N2 C12 1.368(8) . ?
C1 C2 1.402(9) . ?
C1 C6 1.444(8) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(9) . ?
C7 C8 1.394(8) . ?
C8 C9 1.411(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(10) . ?
C9 C17 1.553(9) . ?
C10 C11 1.394(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.479(9) . ?
C12 C13 1.367(9) . ?
C13 C14 1.397(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(10) . ?
C14 C21 1.532(9) . ?
C15 C16 1.380(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19B 1.43(3) . ?
C17 C19 1.45(2) . ?
C17 C18 1.55(3) . ?
C17 C18B 1.58(3) . ?
C17 C20 1.59(2) . ?
C17 C20B 1.63(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C24 1.519(12) . ?
C21 C22 1.520(13) . ?
C21 C23 1.537(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.051(9) . ?
C32 C33 1.507(9) . ?
C33 C46 1.362(9) . ?
C33 C34 1.414(9) . ?
C34 C35 1.375(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(11) . ?
C35 H35 0.9500 . ?
C36 O37 1.368(9) . ?
C36 C45 1.373(10) . ?
O37 C38 1.376(10) . ?
C38 C39 1.363(12) . ?
C38 C43 1.377(10) . ?
C39 C40 1.393(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(12) . ?
C40 N47 1.453(14) . ?
C40 N47B 1.51(2) . ?
C41 C42 1.361(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.482(10) . ?
C44 C52 1.444(13) . ?
C44 C45 1.519(10) . ?
C44 O59 1.580(12) . ?
C45 C46 1.399(9) . ?
C46 H46 0.9500 . ?
N47 C50 1.427(16) . ?
N47 C48 1.457(18) . ?
C48 C49 1.49(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.489(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N47B C48B 1.40(3) . ?
N47B C50B 1.458(19) . ?
C48B C49B 1.51(6) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B C51B 1.48(2) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52 C57 1.332(12) . ?
C52 C53 1.463(13) . ?
C53 C54 1.358(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.444(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.450(15) . ?
C58 O60 1.276(13) . ?
C58 O59 1.317(11) . ?
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
C6 C1 C2 C3 -1.8(9) . . . . ?
Pt1 C1 C2 C3 177.5(5) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C1 -1.8(9) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
C2 C1 C6 C5 2.6(8) . . . . ?
Pt1 C1 C6 C5 -176.9(5) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
Pt1 C1 C6 C7 0.3(6) . . . . ?
C11 N1 C7 C8 -0.5(9) . . . . ?
Pt1 N1 C7 C8 -177.0(4) . . . . ?
C11 N1 C7 C6 -179.8(5) . . . . ?
Pt1 N1 C7 C6 3.7(6) . . . . ?
C5 C6 C7 N1 174.6(5) . . . . ?
C1 C6 C7 N1 -2.6(7) . . . . ?
C5 C6 C7 C8 -4.6(10) . . . . ?
C1 C6 C7 C8 178.2(6) . . . . ?
N1 C7 C8 C9 2.3(9) . . . . ?
C6 C7 C8 C9 -178.5(6) . . . . ?
C7 C8 C9 C10 -2.8(10) . . . . ?
C7 C8 C9 C17 177.2(6) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C17 C9 C10 C11 -178.5(6) . . . . ?
C7 N1 C11 C10 -0.9(9) . . . . ?
Pt1 N1 C11 C10 175.6(4) . . . . ?
C7 N1 C11 C12 176.5(5) . . . . ?
Pt1 N1 C11 C12 -7.1(7) . . . . ?
C9 C10 C11 N1 0.3(9) . . . . ?
C9 C10 C11 C12 -176.6(6) . . . . ?
C16 N2 C12 C13 -1.3(9) . . . . ?
Pt1 N2 C12 C13 171.2(5) . . . . ?
C16 N2 C12 C11 -176.9(5) . . . . ?
Pt1 N2 C12 C11 -4.5(6) . . . . ?
N1 C11 C12 C13 -168.2(6) . . . . ?
C10 C11 C12 C13 9.0(10) . . . . ?
N1 C11 C12 N2 7.4(7) . . . . ?
C10 C11 C12 N2 -175.5(6) . . . . ?
N2 C12 C13 C14 -1.7(10) . . . . ?
C11 C12 C13 C14 173.5(6) . . . . ?
C12 C13 C14 C15 3.7(9) . . . . ?
C12 C13 C14 C21 -171.5(6) . . . . ?
C13 C14 C15 C16 -3.0(10) . . . . ?
C21 C14 C15 C16 172.3(7) . . . . ?
C12 N2 C16 C15 2.1(10) . . . . ?
Pt1 N2 C16 C15 -169.1(5) . . . . ?
C14 C15 C16 N2 0.1(11) . . . . ?
C10 C9 C17 C19B 74.6(16) . . . . ?
C8 C9 C17 C19B -105.4(15) . . . . ?
C10 C9 C17 C19 -126.8(13) . . . . ?
C8 C9 C17 C19 53.2(14) . . . . ?
C10 C9 C17 C18 103.7(12) . . . . ?
C8 C9 C17 C18 -76.3(12) . . . . ?
C10 C9 C17 C18B -61.7(13) . . . . ?
C8 C9 C17 C18B 118.3(12) . . . . ?
C10 C9 C17 C20 -9.0(13) . . . . ?
C8 C9 C17 C20 171.0(10) . . . . ?
C10 C9 C17 C20B -170.7(13) . . . . ?
C8 C9 C17 C20B 9.3(15) . . . . ?
C13 C14 C21 C24 -145.1(8) . . . . ?
C15 C14 C21 C24 39.9(10) . . . . ?
C13 C14 C21 C22 -24.2(10) . . . . ?
C15 C14 C21 C22 160.9(8) . . . . ?
C13 C14 C21 C23 95.0(9) . . . . ?
C15 C14 C21 C23 -79.9(10) . . . . ?
C46 C33 C34 C35 -3.0(15) . . . . ?
C32 C33 C34 C35 -179.2(10) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 O37 178.3(12) . . . . ?
C34 C35 C36 C45 0(2) . . . . ?
C45 C36 O37 C38 -4.7(18) . . . . ?
C35 C36 O37 C38 177.1(12) . . . . ?
C36 O37 C38 C39 -176.9(14) . . . . ?
C36 O37 C38 C43 5.1(18) . . . . ?
O37 C38 C39 C40 -179.4(15) . . . . ?
C43 C38 C39 C40 -1(3) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C38 C39 C40 N47 160.6(16) . . . . ?
C38 C39 C40 N47B -142.7(18) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
N47 C40 C41 C42 -159.4(11) . . . . ?
N47B C40 C41 C42 146.2(13) . . . . ?
C40 C41 C42 C43 -1.7(15) . . . . ?
O37 C38 C43 C42 179.8(10) . . . . ?
C39 C38 C43 C42 2.0(18) . . . . ?
O37 C38 C43 C44 -4.7(17) . . . . ?
C39 C38 C43 C44 177.4(14) . . . . ?
C41 C42 C43 C38 -0.4(12) . . . . ?
C41 C42 C43 C44 -176.0(8) . . . . ?
C38 C43 C44 C52 137.6(10) . . . . ?
C42 C43 C44 C52 -47.2(12) . . . . ?
C38 C43 C44 C45 3.4(13) . . . . ?
C42 C43 C44 C45 178.7(8) . . . . ?
C38 C43 C44 O59 -114.7(9) . . . . ?
C42 C43 C44 O59 60.6(10) . . . . ?
O37 C36 C45 C46 -178.5(10) . . . . ?
C35 C36 C45 C46 -0.4(16) . . . . ?
O37 C36 C45 C44 3.9(17) . . . . ?
C35 C36 C45 C44 -178.0(11) . . . . ?
C52 C44 C45 C36 -138.3(10) . . . . ?
C43 C44 C45 C36 -3.0(13) . . . . ?
O59 C44 C45 C36 114.3(10) . . . . ?
C52 C44 C45 C46 44.1(13) . . . . ?
C43 C44 C45 C46 179.5(8) . . . . ?
O59 C44 C45 C46 -63.3(10) . . . . ?
C34 C33 C46 C45 2.7(13) . . . . ?
C32 C33 C46 C45 178.8(7) . . . . ?
C36 C45 C46 C33 -1.1(13) . . . . ?
C44 C45 C46 C33 176.5(8) . . . . ?
C41 C40 N47 C50 -25(2) . . . . ?
C39 C40 N47 C50 173.7(19) . . . . ?
C41 C40 N47 C48 175.4(14) . . . . ?
C39 C40 N47 C48 14(2) . . . . ?
C50 N47 C48 C49 -88(2) . . . . ?
C40 N47 C48 C49 72(2) . . . . ?
C40 N47 C50 C51 -63(2) . . . . ?
C48 N47 C50 C51 98(2) . . . . ?
C41 C40 N47B C48B -164(2) . . . . ?
C39 C40 N47B C48B -20(3) . . . . ?
C41 C40 N47B C50B 49(3) . . . . ?
C39 C40 N47B C50B -168(2) . . . . ?
C50B N47B C48B C49B 89(4) . . . . ?
C40 N47B C48B C49B -58(4) . . . . ?
C48B N47B C50B C51B -107(5) . . . . ?
C40 N47B C50B C51B 44(5) . . . . ?
C43 C44 C52 C57 106.1(11) . . . . ?
C45 C44 C52 C57 -121.3(10) . . . . ?
O59 C44 C52 C57 -7.3(10) . . . . ?
C43 C44 C52 C53 -67.6(12) . . . . ?
C45 C44 C52 C53 65.1(12) . . . . ?
O59 C44 C52 C53 179.1(8) . . . . ?
C57 C52 C53 C54 4.9(14) . . . . ?
C44 C52 C53 C54 178.7(9) . . . . ?
C52 C53 C54 C55 -3.9(13) . . . . ?
C53 C54 C55 C56 1.6(14) . . . . ?
C54 C55 C56 C57 -0.3(14) . . . . ?
C44 C52 C57 C56 -177.7(9) . . . . ?
C53 C52 C57 C56 -3.5(15) . . . . ?
C44 C52 C57 C58 6.6(11) . . . . ?
C53 C52 C57 C58 -179.2(8) . . . . ?
C55 C56 C57 C52 1.4(14) . . . . ?
C55 C56 C57 C58 175.7(10) . . . . ?
C52 C57 C58 O60 -176.7(10) . . . . ?
C56 C57 C58 O60 7.9(17) . . . . ?
C52 C57 C58 O59 -2.7(11) . . . . ?
C56 C57 C58 O59 -178.1(9) . . . . ?
O60 C58 O59 C44 172.7(9) . . . . ?
C57 C58 O59 C44 -1.6(10) . . . . ?
C52 C44 O59 C58 4.8(8) . . . . ?
C43 C44 O59 C58 -116.4(7) . . . . ?
C45 C44 O59 C58 123.6(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.500 0.000 200 22 ' '
