#------------------------------------------------------------------------------
#$Date: 2024-05-22 04:53:43 +0300 (Wed, 22 May 2024) $
#$Revision: 291979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023136
loop_
_publ_author_name
'Chi, Nguyen Thi Thanh'
'Van Thong, Pham'
'Thang, Nguyen Manh'
'Thao, Pham Ngoc'
'Van Meervelt, Luc'
_publ_section_title
;
Synthesis and crystal structures of three organoplatinum(II) complexes
bearing natural arylolefin and quinoline derivatives
;
_journal_coeditor_code PK2707
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024004572
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Pt (C15 H19 O4) Cl (C9 H7 N)]'
_chemical_formula_moiety 'C24 H26 Cl N O4 Pt'
_chemical_formula_sum 'C24 H26 Cl N O4 Pt'
_chemical_formula_weight 623.00
_chemical_name_systematic
;
Chlorido[4-methoxy-5-(2-oxo-2-propoxyethoxy)-2-(prop-2-en-1-yl)phenyl]\
(quinoline)platinum(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha 90
_cell_angle_beta 117.197(18)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.576(2)
_cell_length_b 11.0945(9)
_cell_length_c 15.700(2)
_cell_measurement_reflns_used 3865
_cell_measurement_temperature 114(7)
_cell_measurement_theta_max 28.9790
_cell_measurement_theta_min 2.8820
_cell_volume 2258.2(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_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
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 114(7)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0278
_diffrn_reflns_av_unetI/netI 0.0484
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 8975
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.371
_diffrn_reflns_theta_min 2.423
_diffrn_source 'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 6.363
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.57936
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.833
_exptl_crystal_description block
_exptl_crystal_F_000 1216
_exptl_crystal_size_max 0.27
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.16
_refine_diff_density_max 0.846
_refine_diff_density_min -1.073
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 292
_refine_ls_number_reflns 4603
_refine_ls_number_restraints 288
_refine_ls_restrained_S_all 1.016
_refine_ls_R_factor_all 0.0395
_refine_ls_R_factor_gt 0.0296
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0515
_refine_ls_wR_factor_ref 0.0556
_reflns_number_gt 3885
_reflns_number_total 4603
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
chi36.res created by SHELXL-2014/7
TITL chi36 in P21/c #14
REM reset to P21/c #14
CELL 0.71073 14.575565 11.094495 15.699614 90 117.1969 90
ZERR 4 0.002008 0.000931 0.002162 0 0.0177 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N O Pt
UNIT 96 104 4 4 16 4
RIGU
L.S. 20
PLAN 5
TEMP -178
BOND $H
CONF
ACTA
BOND
fmap 2
acta
SHEL 900 0.8
REM
REM
REM
WGHT 0.014800
FVAR 2.39925 0.92826
PART 2
PT1A 6 0.489460 0.893963 0.131466 21.00000 0.03098 0.02179 =
0.02215 -0.00014 0.01123 -0.00439
PART 0
PART 1
PT1B 6 0.476347 0.860000 0.146930 -21.00000 0.02648 0.02470 =
0.03426 -0.00840 0.01466 -0.00413
PART 0
CL2 3 0.381946 0.977950 0.188733 11.00000 0.04308 0.03418 =
0.03363 -0.00522 0.01991 -0.00156
N3 4 0.614013 0.976877 0.253074 11.00000 0.04290 0.02854 =
0.03200 0.00049 0.01728 -0.00232
C4 1 0.634265 1.090127 0.243085 11.00000 0.04109 0.02210 =
0.03704 -0.00067 0.01925 0.00053
AFIX 43
H4 2 0.602812 1.123141 0.180315 11.00000 -1.20000
AFIX 0
C5 1 0.698760 1.165477 0.318191 11.00000 0.04571 0.02429 =
0.04081 -0.00569 0.02746 -0.00645
AFIX 43
H5 2 0.709989 1.247096 0.307181 11.00000 -1.20000
AFIX 0
C6 1 0.745250 1.116268 0.408728 11.00000 0.03904 0.03340 =
0.04044 -0.01271 0.02370 -0.00843
AFIX 43
H6 2 0.788665 1.164474 0.462019 11.00000 -1.20000
AFIX 0
C7 1 0.728192 0.993764 0.422173 11.00000 0.02755 0.02433 =
0.02780 -0.00296 0.01477 -0.00064
C8 1 0.776352 0.937522 0.512842 11.00000 0.03598 0.04207 =
0.03444 0.00109 0.01245 0.00188
AFIX 43
H8 2 0.821093 0.983324 0.567167 11.00000 -1.20000
AFIX 0
C9 1 0.760140 0.820067 0.523918 11.00000 0.04568 0.04411 =
0.03632 0.00487 0.01433 0.00620
AFIX 43
H9 2 0.794385 0.782665 0.584960 11.00000 -1.20000
AFIX 0
C10 1 0.691693 0.754199 0.443500 11.00000 0.04409 0.03464 =
0.03395 0.00680 0.01936 0.00030
AFIX 43
H10 2 0.679784 0.671783 0.451595 11.00000 -1.20000
AFIX 0
C11 1 0.641654 0.803453 0.354389 11.00000 0.03862 0.02988 =
0.03103 0.00056 0.01725 -0.00442
AFIX 43
H11 2 0.594968 0.756544 0.301769 11.00000 -1.20000
AFIX 0
C12 1 0.660426 0.926397 0.341340 11.00000 0.02652 0.03456 =
0.02780 0.00026 0.01539 0.00282
C13 1 0.581712 0.873631 0.062322 11.00000 0.03192 0.04054 =
0.02896 -0.00608 0.01088 0.00025
PART 2
AFIX 23
H13C 2 0.546236 0.879678 -0.008409 21.00000 -1.20000
H13D 2 0.649595 0.914473 0.092226 21.00000 -1.20000
AFIX 23
PART 0
PART 1
H13A 2 0.545215 0.882003 -0.008239 -21.00000 -1.20000
H13B 2 0.647624 0.918380 0.094028 -21.00000 -1.20000
AFIX 0
PART 0
C14 1 0.575852 0.762763 0.101039 11.00000 0.02940 0.03469 =
0.03005 -0.00461 0.00964 0.00536
PART 2
AFIX 13
H14A 2 0.640640 0.734951 0.156968 21.00000 -1.20000
AFIX 13
PART 0
PART 1
H14 2 0.642287 0.733697 0.154244 -21.00000 -1.20000
AFIX 0
PART 0
C15 1 0.503463 0.663378 0.039695 11.00000 0.04277 0.02563 =
0.03265 -0.00035 0.01489 -0.00036
AFIX 23
H15A 2 0.529816 0.628769 -0.003018 11.00000 -1.20000
H15B 2 0.500494 0.598158 0.081403 11.00000 -1.20000
AFIX 0
C16 1 0.396833 0.714411 -0.019507 11.00000 0.03179 0.02328 =
0.03009 -0.00127 0.01518 -0.00517
C17 1 0.322553 0.656432 -0.100551 11.00000 0.03875 0.02518 =
0.03152 -0.00439 0.02082 -0.00770
AFIX 43
H17 2 0.340049 0.585136 -0.123366 11.00000 -1.20000
AFIX 0
C18 1 0.223562 0.702252 -0.147839 11.00000 0.03559 0.03722 =
0.02747 -0.00794 0.01505 -0.01554
C19 1 0.200623 0.810210 -0.116278 11.00000 0.02810 0.04375 =
0.02593 -0.00272 0.01575 -0.00480
C20 1 0.274269 0.868060 -0.035818 11.00000 0.03490 0.03063 =
0.02654 -0.00355 0.01765 -0.00169
AFIX 43
H20 2 0.256936 0.941204 -0.015155 11.00000 -1.20000
AFIX 0
C21 1 0.373729 0.820706 0.015572 11.00000 0.03113 0.02595 =
0.02707 0.00363 0.01584 -0.00496
O22 5 0.142472 0.647599 -0.224393 11.00000 0.03535 0.05005 =
0.03590 -0.01665 0.01389 -0.01500
C23 1 0.163183 0.539299 -0.261506 11.00000 0.05040 0.04843 =
0.03847 -0.01654 0.02257 -0.02240
AFIX 137
H23A 2 0.098943 0.508514 -0.313448 11.00000 -1.50000
H23B 2 0.192140 0.478959 -0.210405 11.00000 -1.50000
H23C 2 0.212695 0.556025 -0.286161 11.00000 -1.50000
AFIX 0
O24 5 0.100448 0.856105 -0.160523 11.00000 0.02672 0.06321 =
0.03236 -0.00756 0.01336 -0.00063
C25 1 0.068136 0.899580 -0.255398 11.00000 0.02898 0.05501 =
0.02894 -0.00934 0.00680 0.00479
AFIX 23
H25A 2 -0.007823 0.892760 -0.291982 11.00000 -1.20000
H25B 2 0.098844 0.848605 -0.287488 11.00000 -1.20000
AFIX 0
C26 1 0.098900 1.027588 -0.256694 11.00000 0.02564 0.05146 =
0.03291 -0.00978 0.00482 0.00908
O27 5 0.149588 1.089607 -0.188944 11.00000 0.05346 0.04733 =
0.03687 -0.01133 -0.00321 0.00493
O28 5 0.059158 1.064683 -0.348174 11.00000 0.03870 0.04839 =
0.03403 -0.00790 0.00677 0.00615
C29 1 0.079849 1.188776 -0.364300 11.00000 0.04334 0.04546 =
0.04794 -0.00236 0.01124 0.01466
AFIX 23
H29A 2 0.155066 1.202309 -0.337600 11.00000 -1.20000
H29B 2 0.052135 1.245189 -0.332891 11.00000 -1.20000
AFIX 0
C30 1 0.028031 1.208660 -0.470254 11.00000 0.05468 0.06949 =
0.04557 0.00352 0.02371 0.01937
AFIX 23
H30A 2 -0.046320 1.189780 -0.496426 11.00000 -1.20000
H30B 2 0.057981 1.153300 -0.500373 11.00000 -1.20000
AFIX 0
C31 1 0.040654 1.338293 -0.495264 11.00000 0.11820 0.06634 =
0.05720 0.00968 0.03648 0.03799
AFIX 137
H31A 2 0.018338 1.344562 -0.564208 11.00000 -1.50000
H31B 2 0.113282 1.361948 -0.459944 11.00000 -1.50000
H31C 2 -0.001541 1.391730 -0.477722 11.00000 -1.50000
AFIX 0
HKLF 4
REM chi36 in P21/c #14
REM R1 = 0.0296 for 3885 Fo > 4sig(Fo) and 0.0395 for all 4603 data
REM 292 parameters refined using 288 restraints
END
WGHT 0.0148 0.0000
REM Highest difference peak 0.846, deepest hole -1.073, 1-sigma level 0.115
Q1 1 0.5011 0.9559 0.1707 11.00000 0.05 0.85
Q2 1 0.4603 0.8351 0.0815 11.00000 0.05 0.75
Q3 1 0.5963 0.8756 0.2909 11.00000 0.05 0.73
Q4 1 0.4574 0.9502 0.0917 11.00000 0.05 0.71
Q5 1 0.5560 0.8925 0.1388 11.00000 0.05 0.59
REM The information below was added by Olex2.
REM
REM R1 = 0.0296 for 3885 Fo > 4sig(Fo) and 0.0395 for all 9990 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.85, deepest hole -1.07
REM Mean Shift 0, Max Shift -0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0395
REM R1_gt = 0.0296
REM wR_ref = 0.0556
REM GOOF = 1.039
REM Shift_max = -0.001
REM Shift_mean = 0
REM Reflections_all = 9990
REM Reflections_gt = 3885
REM Parameters = n/a
REM Hole = -1.07
REM Peak = 0.85
REM Flack = n/a
;
_cod_data_source_file pk2707.cif
_cod_data_source_block III
_cod_original_cell_volume 2258.1(6)
_cod_database_code 2023136
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1A 0.48946(7) 0.89396(12) 0.13147(5) 0.02532(15) Uani d 0.928(7) A 2
Pt Pt1B 0.4763(6) 0.8600(18) 0.1469(11) 0.028(2) Uani d 0.072(7) A 1
Cl Cl2 0.38195(9) 0.97795(9) 0.18873(8) 0.0360(3) Uani d 1 . .
N N3 0.6140(3) 0.9769(3) 0.2531(2) 0.0344(9) Uani d 1 . .
C C4 0.6343(3) 1.0901(3) 0.2431(3) 0.0329(10) Uani d 1 . .
H H4 0.6028 1.1231 0.1803 0.039 Uiso calc 1 . .
C C5 0.6988(3) 1.1655(4) 0.3182(3) 0.0340(10) Uani d 1 . .
H H5 0.7100 1.2471 0.3072 0.041 Uiso calc 1 . .
C C6 0.7452(3) 1.1163(4) 0.4087(3) 0.0355(11) Uani d 1 . .
H H6 0.7887 1.1645 0.4620 0.043 Uiso calc 1 . .
C C7 0.7282(3) 0.9938(3) 0.4222(3) 0.0257(9) Uani d 1 . .
C C8 0.7764(3) 0.9375(4) 0.5128(3) 0.0389(11) Uani d 1 . .
H H8 0.8211 0.9833 0.5672 0.047 Uiso calc 1 . .
C C9 0.7601(4) 0.8201(4) 0.5239(3) 0.0437(12) Uani d 1 . .
H H9 0.7944 0.7827 0.5850 0.052 Uiso calc 1 . .
C C10 0.6917(3) 0.7542(4) 0.4435(3) 0.0370(11) Uani d 1 . .
H H10 0.6798 0.6718 0.4516 0.044 Uiso calc 1 . .
C C11 0.6417(3) 0.8035(4) 0.3544(3) 0.0327(10) Uani d 1 . .
H H11 0.5950 0.7565 0.3018 0.039 Uiso calc 1 . .
C C12 0.6604(3) 0.9264(4) 0.3413(3) 0.0285(9) Uani d 1 . .
C C13 0.5817(3) 0.8736(4) 0.0623(3) 0.0350(11) Uani d 1 . .
H H13C 0.5462 0.8797 -0.0084 0.042 Uiso calc 0.928(7) A 2
H H13D 0.6496 0.9145 0.0922 0.042 Uiso calc 0.928(7) A 2
H H13A 0.5452 0.8820 -0.0082 0.042 Uiso calc 0.072(7) A 1
H H13B 0.6476 0.9184 0.0940 0.042 Uiso calc 0.072(7) A 1
C C14 0.5759(3) 0.7628(4) 0.1010(3) 0.0329(10) Uani d 1 . .
H H14A 0.6406 0.7350 0.1570 0.039 Uiso calc 0.928(7) A 2
H H14 0.6423 0.7337 0.1542 0.039 Uiso calc 0.072(7) A 1
C C15 0.5035(3) 0.6634(4) 0.0397(3) 0.0346(10) Uani d 1 . .
H H15A 0.5298 0.6288 -0.0030 0.042 Uiso calc 1 . .
H H15B 0.5005 0.5982 0.0814 0.042 Uiso calc 1 . .
C C16 0.3968(3) 0.7144(3) -0.0195(3) 0.0280(9) Uani d 1 . .
C C17 0.3226(3) 0.6564(4) -0.1006(3) 0.0300(10) Uani d 1 . .
H H17 0.3400 0.5851 -0.1234 0.036 Uiso calc 1 . .
C C18 0.2236(3) 0.7023(4) -0.1478(3) 0.0332(10) Uani d 1 . .
C C19 0.2006(3) 0.8102(4) -0.1163(3) 0.0313(10) Uani d 1 . .
C C20 0.2743(3) 0.8681(4) -0.0358(3) 0.0293(10) Uani d 1 . .
H H20 0.2569 0.9412 -0.0152 0.035 Uiso calc 1 . .
C C21 0.3737(3) 0.8207(4) 0.0156(3) 0.0271(9) Uani d 1 . .
O O22 0.1425(2) 0.6476(3) -0.2244(2) 0.0414(8) Uani d 1 . .
C C23 0.1632(4) 0.5393(4) -0.2615(3) 0.0449(13) Uani d 1 . .
H H23A 0.0989 0.5085 -0.3134 0.067 Uiso calc 1 . .
H H23B 0.1921 0.4790 -0.2104 0.067 Uiso calc 1 . .
H H23C 0.2127 0.5560 -0.2862 0.067 Uiso calc 1 . .
O O24 0.1004(2) 0.8561(3) -0.1605(2) 0.0408(8) Uani d 1 . .
C C25 0.0681(3) 0.8996(4) -0.2554(3) 0.0401(11) Uani d 1 . .
H H25A -0.0078 0.8928 -0.2920 0.048 Uiso calc 1 . .
H H25B 0.0988 0.8486 -0.2875 0.048 Uiso calc 1 . .
C C26 0.0989(3) 1.0276(4) -0.2567(3) 0.0400(11) Uani d 1 . .
O O27 0.1496(3) 1.0896(3) -0.1889(2) 0.0551(10) Uani d 1 . .
O O28 0.0592(2) 1.0647(3) -0.3482(2) 0.0442(8) Uani d 1 . .
C C29 0.0798(4) 1.1888(4) -0.3643(3) 0.0493(13) Uani d 1 . .
H H29A 0.1551 1.2023 -0.3376 0.059 Uiso calc 1 . .
H H29B 0.0521 1.2452 -0.3329 0.059 Uiso calc 1 . .
C C30 0.0280(4) 1.2087(5) -0.4703(4) 0.0563(14) Uani d 1 . .
H H30A -0.0463 1.1898 -0.4964 0.068 Uiso calc 1 . .
H H30B 0.0580 1.1533 -0.5004 0.068 Uiso calc 1 . .
C C31 0.0407(5) 1.3383(5) -0.4953(4) 0.082(2) Uani d 1 . .
H H31A 0.0183 1.3446 -0.5642 0.123 Uiso calc 1 . .
H H31B 0.1133 1.3619 -0.4599 0.123 Uiso calc 1 . .
H H31C -0.0015 1.3917 -0.4777 0.123 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt1A 0.03098(18) 0.0218(3) 0.02215(15) -0.00439(19) 0.01123(11) -0.00014(15)
Pt1B 0.0265(18) 0.025(4) 0.034(3) -0.0041(19) 0.0147(16) -0.008(3)
Cl2 0.0431(7) 0.0342(6) 0.0336(6) -0.0016(5) 0.0199(5) -0.0052(5)
N3 0.043(2) 0.0285(18) 0.0320(19) -0.0023(17) 0.0173(17) 0.0005(15)
C4 0.041(3) 0.022(2) 0.037(2) 0.001(2) 0.019(2) -0.0007(18)
C5 0.046(3) 0.024(2) 0.041(2) -0.006(2) 0.027(2) -0.0057(19)
C6 0.039(3) 0.033(2) 0.040(2) -0.008(2) 0.024(2) -0.0127(19)
C7 0.028(2) 0.024(2) 0.028(2) -0.0006(18) 0.0148(18) -0.0030(17)
C8 0.036(3) 0.042(2) 0.034(2) 0.002(2) 0.012(2) 0.001(2)
C9 0.046(3) 0.044(3) 0.036(3) 0.006(2) 0.014(2) 0.005(2)
C10 0.044(3) 0.035(2) 0.034(2) 0.000(2) 0.019(2) 0.0068(19)
C11 0.039(3) 0.030(2) 0.031(2) -0.004(2) 0.017(2) 0.0006(18)
C12 0.027(2) 0.035(2) 0.028(2) 0.0028(18) 0.0154(18) 0.0003(17)
C13 0.032(2) 0.041(2) 0.029(2) 0.000(2) 0.011(2) -0.006(2)
C14 0.029(2) 0.035(2) 0.030(2) 0.0054(19) 0.010(2) -0.0046(19)
C15 0.043(3) 0.026(2) 0.033(2) 0.000(2) 0.015(2) -0.0003(19)
C16 0.032(2) 0.023(2) 0.030(2) -0.0052(18) 0.0152(18) -0.0013(17)
C17 0.039(2) 0.025(2) 0.032(2) -0.0077(19) 0.0208(19) -0.0044(18)
C18 0.036(2) 0.037(2) 0.027(2) -0.0155(19) 0.0151(19) -0.0079(19)
C19 0.028(2) 0.044(2) 0.026(2) -0.0048(19) 0.0158(18) -0.0027(19)
C20 0.035(2) 0.031(2) 0.027(2) -0.0017(19) 0.0176(18) -0.0036(18)
C21 0.031(2) 0.026(2) 0.027(2) -0.0050(18) 0.0158(17) 0.0036(17)
O22 0.0353(18) 0.0500(18) 0.0359(18) -0.0150(16) 0.0139(15) -0.0166(15)
C23 0.050(3) 0.048(3) 0.038(3) -0.022(3) 0.023(3) -0.017(2)
O24 0.0267(16) 0.063(2) 0.0324(17) -0.0006(15) 0.0134(14) -0.0076(16)
C25 0.029(2) 0.055(3) 0.029(2) 0.005(2) 0.007(2) -0.009(2)
C26 0.026(2) 0.051(3) 0.033(2) 0.009(2) 0.005(2) -0.010(2)
O27 0.053(2) 0.047(2) 0.0369(19) 0.0049(18) -0.0032(18) -0.0113(16)
O28 0.0387(19) 0.0484(19) 0.0340(18) 0.0061(16) 0.0068(15) -0.0079(15)
C29 0.043(3) 0.045(3) 0.048(3) 0.015(2) 0.011(2) -0.002(2)
C30 0.055(3) 0.069(3) 0.046(3) 0.019(3) 0.024(3) 0.004(3)
C31 0.118(6) 0.066(4) 0.057(4) 0.038(4) 0.036(4) 0.010(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Pt1A Cl2 . . 85.99(10) ?
C13 Pt1A Cl2 . . 161.77(14) ?
C13 Pt1A N3 . . 91.42(16) ?
C13 Pt1A C14 . . 38.62(14) ?
C14 Pt1A Cl2 . . 159.56(15) ?
C14 Pt1A N3 . . 98.43(15) ?
C21 Pt1A Cl2 . . 94.43(13) ?
C21 Pt1A N3 . . 178.23(17) ?
C21 Pt1A C13 . . 87.65(17) ?
C21 Pt1A C14 . . 81.77(16) ?
Cl2 Pt1B N3 . . 84.7(3) ?
Cl2 Pt1B C13 . . 139.1(12) ?
N3 Pt1B C13 . . 78.8(6) ?
C14 Pt1B Cl2 . . 173.3(14) ?
C14 Pt1B N3 . . 91.5(4) ?
C14 Pt1B C13 . . 34.4(3) ?
C21 Pt1B Cl2 . . 99.5(3) ?
C21 Pt1B N3 . . 150.2(15) ?
C21 Pt1B C13 . . 79.0(6) ?
C21 Pt1B C14 . . 81.1(4) ?
C4 N3 Pt1A . . 116.6(3) ?
C4 N3 Pt1B . . 127.8(7) ?
C4 N3 C12 . . 118.8(4) ?
C12 N3 Pt1A . . 123.8(3) ?
C12 N3 Pt1B . . 111.5(7) ?
N3 C4 H4 . . 117.6 ?
N3 C4 C5 . . 124.8(4) ?
C5 C4 H4 . . 117.6 ?
C4 C5 H5 . . 121.4 ?
C6 C5 C4 . . 117.2(4) ?
C6 C5 H5 . . 121.4 ?
C5 C6 H6 . . 120.1 ?
C5 C6 C7 . . 119.8(4) ?
C7 C6 H6 . . 120.1 ?
C8 C7 C6 . . 122.3(4) ?
C8 C7 C12 . . 119.5(4) ?
C12 C7 C6 . . 118.2(4) ?
C7 C8 H8 . . 119.3 ?
C9 C8 C7 . . 121.4(4) ?
C9 C8 H8 . . 119.3 ?
C8 C9 H9 . . 120.6 ?
C8 C9 C10 . . 118.7(4) ?
C10 C9 H9 . . 120.6 ?
C9 C10 H10 . . 118.6 ?
C11 C10 C9 . . 122.8(4) ?
C11 C10 H10 . . 118.6 ?
C10 C11 H11 . . 120.5 ?
C10 C11 C12 . . 119.0(4) ?
C12 C11 H11 . . 120.5 ?
N3 C12 C7 . . 121.1(4) ?
N3 C12 C11 . . 120.3(4) ?
C7 C12 C11 . . 118.6(4) ?
Pt1A C13 H13C . . 116.4 ?
Pt1A C13 H13D . . 116.4 ?
Pt1B C13 H13A . . 117.6 ?
Pt1B C13 H13B . . 117.6 ?
H13C C13 H13D . . 113.4 ?
H13A C13 H13B . . 114.7 ?
C14 C13 Pt1A . . 71.7(3) ?
C14 C13 Pt1B . . 62.0(5) ?
C14 C13 H13C . . 116.4 ?
C14 C13 H13D . . 116.4 ?
C14 C13 H13A . . 117.6 ?
C14 C13 H13B . . 117.6 ?
Pt1A C14 H14A . . 115.7 ?
Pt1B C14 H14 . . 114.9 ?
C13 C14 Pt1A . . 69.7(2) ?
C13 C14 Pt1B . . 83.7(8) ?
C13 C14 H14A . . 115.7 ?
C13 C14 H14 . . 114.9 ?
C13 C14 C15 . . 121.7(4) ?
C15 C14 Pt1A . . 109.2(3) ?
C15 C14 Pt1B . . 101.2(5) ?
C15 C14 H14A . . 115.7 ?
C15 C14 H14 . . 114.9 ?
C14 C15 H15A . . 109.7 ?
C14 C15 H15B . . 109.7 ?
H15A C15 H15B . . 108.2 ?
C16 C15 C14 . . 109.7(3) ?
C16 C15 H15A . . 109.7 ?
C16 C15 H15B . . 109.7 ?
C17 C16 C15 . . 122.7(4) ?
C17 C16 C21 . . 121.3(4) ?
C21 C16 C15 . . 115.9(4) ?
C16 C17 H17 . . 119.8 ?
C18 C17 C16 . . 120.3(4) ?
C18 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.1(4) ?
O22 C18 C17 . . 125.0(4) ?
O22 C18 C19 . . 115.9(4) ?
C18 C19 O24 . . 120.2(4) ?
C20 C19 C18 . . 120.7(4) ?
C20 C19 O24 . . 118.9(4) ?
C19 C20 H20 . . 119.4 ?
C19 C20 C21 . . 121.2(4) ?
C21 C20 H20 . . 119.4 ?
C16 C21 Pt1A . . 116.3(3) ?
C16 C21 Pt1B . . 113.2(4) ?
C20 C21 Pt1A . . 126.3(3) ?
C20 C21 Pt1B . . 127.8(4) ?
C20 C21 C16 . . 117.3(4) ?
C18 O22 C23 . . 117.9(4) ?
O22 C23 H23A . . 109.5 ?
O22 C23 H23B . . 109.5 ?
O22 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C19 O24 C25 . . 114.5(3) ?
O24 C25 H25A . . 109.2 ?
O24 C25 H25B . . 109.2 ?
O24 C25 C26 . . 112.2(4) ?
H25A C25 H25B . . 107.9 ?
C26 C25 H25A . . 109.2 ?
C26 C25 H25B . . 109.2 ?
O27 C26 C25 . . 127.0(5) ?
O27 C26 O28 . . 124.3(5) ?
O28 C26 C25 . . 108.7(4) ?
C26 O28 C29 . . 116.9(4) ?
O28 C29 H29A . . 110.3 ?
O28 C29 H29B . . 110.3 ?
O28 C29 C30 . . 107.1(4) ?
H29A C29 H29B . . 108.6 ?
C30 C29 H29A . . 110.3 ?
C30 C29 H29B . . 110.3 ?
C29 C30 H30A . . 109.3 ?
C29 C30 H30B . . 109.3 ?
C29 C30 C31 . . 111.5(4) ?
H30A C30 H30B . . 108.0 ?
C31 C30 H30A . . 109.3 ?
C31 C30 H30B . . 109.3 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31B . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1A Cl2 . 2.3281(14) ?
Pt1A N3 . 2.149(4) ?
Pt1A C13 . 2.091(4) ?
Pt1A C14 . 2.117(4) ?
Pt1A C21 . 2.003(4) ?
Pt1B Cl2 . 2.205(6) ?
Pt1B N3 . 2.330(11) ?
Pt1B C13 . 2.45(2) ?
Pt1B C14 . 2.178(9) ?
Pt1B C21 . 1.965(9) ?
N3 C4 . 1.316(5) ?
N3 C12 . 1.354(5) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.400(6) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.377(6) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.415(5) ?
C7 C8 . 1.412(5) ?
C7 C12 . 1.414(5) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.350(6) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.404(6) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.362(5) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.424(5) ?
C13 H13C . 0.9900 ?
C13 H13D . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.392(5) ?
C14 H14A . 1.0000 ?
C14 H14 . 1.0000 ?
C14 C15 . 1.526(5) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.510(5) ?
C16 C17 . 1.395(5) ?
C16 C21 . 1.406(5) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.383(6) ?
C18 C19 . 1.394(6) ?
C18 O22 . 1.382(5) ?
C19 C20 . 1.386(5) ?
C19 O24 . 1.395(5) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.400(5) ?
O22 C23 . 1.427(5) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
O24 C25 . 1.425(5) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.492(6) ?
C26 O27 . 1.197(5) ?
C26 O28 . 1.344(5) ?
O28 C29 . 1.456(5) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.496(6) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C30 C31 . 1.524(7) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9 O27 1_555 1_555 2_644 0.95 2.59 3.445(5) 150 y
C23 H23C Cl2 1_555 1_555 4_575 0.98 2.70 3.618(6) 157 y
C29 H29B O24 1_555 1_555 2_554 0.99 2.50 3.381(7) 148 y
C6 H6 Cg1 1_555 1_555 2_655 0.95 2.73 3.269(5) 117 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1A N3 C4 C5 . . . . 167.9(3) ?
Pt1A N3 C12 C7 . . . . -168.1(3) ?
Pt1A N3 C12 C11 . . . . 11.9(5) ?
Pt1A C13 C14 C15 . . . . 100.5(4) ?
Pt1A C14 C15 C16 . . . . 28.6(4) ?
Pt1B N3 C4 C5 . . . . 160.7(5) ?
Pt1B N3 C12 C7 . . . . -164.3(4) ?
Pt1B N3 C12 C11 . . . . 15.7(5) ?
Pt1B C13 C14 C15 . . . . 99.3(4) ?
Pt1B C14 C15 C16 . . . . 40.6(8) ?
N3 C4 C5 C6 . . . . 1.0(7) ?
C4 N3 C12 C7 . . . . 1.1(6) ?
C4 N3 C12 C11 . . . . -178.9(4) ?
C4 C5 C6 C7 . . . . 1.1(6) ?
C5 C6 C7 C8 . . . . 178.0(4) ?
C5 C6 C7 C12 . . . . -2.0(6) ?
C6 C7 C8 C9 . . . . -179.1(4) ?
C6 C7 C12 N3 . . . . 0.9(6) ?
C6 C7 C12 C11 . . . . -179.1(4) ?
C7 C8 C9 C10 . . . . -1.7(7) ?
C8 C7 C12 N3 . . . . -179.1(4) ?
C8 C7 C12 C11 . . . . 0.9(6) ?
C8 C9 C10 C11 . . . . 0.7(7) ?
C9 C10 C11 C12 . . . . 1.1(7) ?
C10 C11 C12 N3 . . . . 178.1(4) ?
C10 C11 C12 C7 . . . . -1.8(6) ?
C12 N3 C4 C5 . . . . -2.1(7) ?
C12 C7 C8 C9 . . . . 0.9(6) ?
C13 C14 C15 C16 . . . . -48.9(5) ?
C14 C15 C16 C17 . . . . 161.5(4) ?
C14 C15 C16 C21 . . . . -22.8(5) ?
C15 C16 C17 C18 . . . . 174.9(4) ?
C15 C16 C21 Pt1A . . . . 5.0(5) ?
C15 C16 C21 Pt1B . . . . -11.5(9) ?
C15 C16 C21 C20 . . . . -177.8(3) ?
C16 C17 C18 C19 . . . . 3.2(6) ?
C16 C17 C18 O22 . . . . -175.2(4) ?
C17 C16 C21 Pt1A . . . . -179.2(3) ?
C17 C16 C21 Pt1B . . . . 164.3(9) ?
C17 C16 C21 C20 . . . . -2.0(6) ?
C17 C18 C19 C20 . . . . -3.2(6) ?
C17 C18 C19 O24 . . . . -177.7(4) ?
C17 C18 O22 C23 . . . . -3.9(6) ?
C18 C19 C20 C21 . . . . 0.5(6) ?
C18 C19 O24 C25 . . . . -69.9(5) ?
C19 C18 O22 C23 . . . . 177.7(4) ?
C19 C20 C21 Pt1A . . . . 178.9(3) ?
C19 C20 C21 Pt1B . . . . -162.0(11) ?
C19 C20 C21 C16 . . . . 2.0(6) ?
C19 O24 C25 C26 . . . . -86.2(4) ?
C20 C19 O24 C25 . . . . 115.6(4) ?
C21 C16 C17 C18 . . . . -0.6(6) ?
O22 C18 C19 C20 . . . . 175.4(4) ?
O22 C18 C19 O24 . . . . 0.9(6) ?
O24 C19 C20 C21 . . . . 175.1(3) ?
O24 C25 C26 O27 . . . . 4.0(7) ?
O24 C25 C26 O28 . . . . -175.4(3) ?
C25 C26 O28 C29 . . . . 179.3(4) ?
C26 O28 C29 C30 . . . . -179.8(4) ?
O27 C26 O28 C29 . . . . -0.1(7) ?
O28 C29 C30 C31 . . . . 177.4(4) ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
0 0 2 17297.5 724.14
0 0 -2 18751.6 792.22
0 0 3 -40.7221 145.74
0 0 4 212200 4139.28
0 0 -4 202633 3380.2
0 0 -5 88.8814 89.4643
0 0 5 100.129 183.577
0 0 -5 156.295 87.8822
0 0 6 83882.7 2853.84
0 0 -6 81762.3 2115.47
0 0 -6 80497.6 2636.57
0 0 7 -15.3971 260.053
0 0 -7 152.156 163.339
0 0 8 234160 5799.69
0 0 -8 229511 4406.53
0 0 -9 97.6239 136.522
0 0 9 589.594 410.56
0 0 -10 46926.5 1832.89
0 0 10 47772.1 2739.71
0 0 -11 303.115 179.125
0 0 11 -87.6614 335.573
0 0 12 43441.8 2877.18
0 0 -12 46452.1 1925.99
0 0 -13 317.849 243.657
0 0 13 -67.8599 333.589
0 0 14 10896.5 1616.24
0 0 15 1088.3 617.948
0 0 16 29499.3 2805.56
0 0 17 -101.265 440.879
0 1 2 62818.4 1287.02
0 1 2 63262.6 1518.3
0 -1 -2 61606.1 1526.83
0 -1 -2 62773.2 1296.81
0 1 3 219278 3846.2
0 -1 -3 219322 3894.91
0 1 3 215759 3487.49
0 -1 -3 222482 3542
0 -1 -4 334.102 131.17
0 1 -4 292.722 158.911
0 1 4 499.363 176.775
0 -1 -4 529.83 193.925
0 -1 -5 9192.17 831.193
0 1 5 9448.24 815.449
0 -1 -5 9310.02 450.411
0 -1 -5 9763.44 748.583
0 1 -5 9104.13 725.345
0 1 -6 50897.7 1902.29
0 -1 -6 53201.7 1316.45
0 1 6 56848 2257.12
0 -1 6 51709.9 2320.73
0 -1 -6 56954.9 2079.42
0 -1 7 90956.3 3330.67
0 1 -7 85694.1 2617.92
0 -1 -7 88493.1 1932.47
0 1 7 85328.1 3046.07
0 1 -8 502.597 254.849
0 1 8 -100.65 280.565
0 -1 8 18.7893 230.686
0 -1 -8 391.851 145.409
0 1 9 7680.63 1003.68
0 -1 9 6764.05 1043.61
0 -1 -9 8607.1 594.621
0 1 -9 6834.87 755.106
0 1 -10 23796.4 1456.38
0 -1 -10 25742.7 1103.31
0 -1 10 25241.3 1998.89
0 1 10 24356.7 1906.65
0 -1 -11 45598.2 1547.47
0 -1 11 45904.9 2844.28
0 1 -11 41876.4 2011.52
0 1 11 40543.5 2617.6
0 1 -12 1158.99 367.071
0 -1 12 1905.31 641.417
0 1 12 1721.09 571.017
0 -1 -12 877.052 223.14
0 1 -13 17656.5 1339.17
0 -1 13 16578.7 1867.48
0 1 13 16474.8 1855.88
0 -1 14 23137.1 2288.99
0 1 14 24631.6 2380.49
0 -1 15 46259 3394.5
0 1 15 49622.5 3524.82
0 1 16 7560.97 1444.92
0 -1 16 8978.48 1601.2
0 -1 17 70.2546 534.004
0 1 17 1329.13 756.489
0 -2 0 13683.6 494.438
0 2 0 13402.2 500.523
0 2 0 13542.3 712.204
0 2 1 418260 5254.11
0 2 -1 415203 6236.95
0 -2 -1 418820 5253.71
0 2 1 415391 5641.31
0 -2 -2 178516 2776.95
0 2 2 183507 2753.42
0 -2 -2 183390 3325.77
0 2 -2 182817 3636.59
0 2 2 177785 2607.62
0 2 3 122607 2756.65
0 -2 -3 116485 2262.34
0 -2 -3 117914 2740.1
0 2 -3 115502 2946.86
0 2 3 116679 2236.81
0 2 4 410.476 241.348
0 2 -4 352.64 185.998
0 -2 -4 833.883 198.07
0 2 4 406.386 152.443
0 -2 -4 618.498 193.324
0 2 5 349911 6301.92
0 -2 -5 343844 5693.01
0 -2 -5 350957 6382.01
0 2 -5 351169 6312.69
0 2 -6 2586.79 473.042
0 -2 -6 3216.02 457.33
0 2 6 2659.18 523.303
0 2 7 50414.5 2310.39
0 2 -7 50925.9 2185.64
0 2 8 741.692 299.536
0 -2 8 681.074 360.502
0 2 -8 1291.65 362.277
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