#------------------------------------------------------------------------------
#$Date: 2024-05-01 04:46:58 +0300 (Wed, 01 May 2024) $
#$Revision: 291431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023113.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_2023113
loop_
_publ_author_name
'Chi, Nguyen Thi Thanh'
'Tuan Cuong, Ngo'
'Thu Trang, Tran'
'Van Thong, Pham'
'Linh, Nguyen Thi Bang'
'Ly, Nguyen Thi Khanh'
'Van Meervelt, Luc'
_publ_section_title
;
Synthesis, crystal structure and anticancer activity of the complex
chlorido(\h2-ethylene)(quinolin-8-olato-\k2 N,O)platinum(II) by
experimental and theoretical methods
;
_journal_coeditor_code OI2006
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 550
_journal_page_last 554
_journal_paper_doi 10.1107/S2056989024003748
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Pt (C9 H6 N O) Cl (C2 H4)]'
_chemical_formula_moiety 'C11 H10 Cl N O Pt'
_chemical_formula_sum 'C11 H10 Cl N O Pt'
_chemical_formula_weight 402.74
_chemical_name_systematic
;
Chlorido(\h^2^-ethylene)(quinolin-8-olato-\k^2^N,O)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 mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 100.613(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.9462(5)
_cell_length_b 26.5977(12)
_cell_length_c 5.1860(2)
_cell_measurement_reflns_used 5770
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 28.4740
_cell_measurement_theta_min 2.8430
_cell_volume 1077.31(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0708
_diffrn_reflns_av_unetI/netI 0.0494
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_k_min -32
_diffrn_reflns_limit_l_max 6
_diffrn_reflns_limit_l_min -6
_diffrn_reflns_number 10730
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.369
_diffrn_reflns_theta_min 2.608
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 13.241
_exptl_absorpt_correction_T_max 0.516
_exptl_absorpt_correction_T_min 0.014
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.483
_exptl_crystal_description plate
_exptl_crystal_F_000 744
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.927
_refine_diff_density_min -1.543
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.086
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 152
_refine_ls_number_reflns 2197
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.086
_refine_ls_R_factor_all 0.0433
_refine_ls_R_factor_gt 0.0329
_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^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0695
_refine_ls_wR_factor_ref 0.0762
_reflns_number_gt 1836
_reflns_number_total 2197
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL chi57_a.res in P2(1)/c
chi57.res created by SHELXL-2016/4 at 12:45:17 on 02-Oct-2019
REM Old TITL CHI57 in Pc
REM SHELXT solution in P2(1)/c
REM R1 0.081, Rweak 0.054, Alpha 0.052, Orientation as input
REM Formula found by SHELXT: C11 O Cl Pt
CELL 0.71073 7.9462 26.5977 5.186 90 100.613 90
ZERR 4 0.0005 0.0012 0.0002 0 0.005 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N O Pt
UNIT 44 40 4 4 4 4
DFIX 0.93 C14 H14a C14 H14b C15 H15a C15 H15b
L.S. 10
PLAN 10
SIZE 0.35 0.3 0.05
TEMP 20(2)
MORE -1
BOND $H
CONF
fmap 2
acta
SHEL 999 0.8
OMIT 7 9 0
OMIT 2 0 0
OMIT 3 0 0
OMIT 7 10 1
REM
REM
REM
WGHT 0.030300
FVAR 0.27663
PT1 6 0.383074 0.362756 0.727175 11.00000 0.03256 0.03370 =
0.03123 0.00116 0.01189 0.00135
N2 4 0.570093 0.405586 0.614806 11.00000 0.04560 0.03183 =
0.03312 -0.00047 0.01653 -0.00021
C3 1 0.615846 0.452457 0.676422 11.00000 0.03830 0.03988 =
0.04703 -0.00428 0.00727 -0.00176
AFIX 43
H3 2 0.563022 0.469543 0.796241 11.00000 -1.20000
AFIX 0
C4 1 0.741363 0.477177 0.566899 11.00000 0.05743 0.03629 =
0.07040 -0.01494 0.01409 -0.00877
AFIX 43
H4 2 0.768667 0.510536 0.609190 11.00000 -1.20000
AFIX 0
C5 1 0.823089 0.451873 0.397764 11.00000 0.03428 0.05216 =
0.05827 0.00055 0.01708 -0.01566
AFIX 43
H5 2 0.905763 0.468137 0.322614 11.00000 -1.20000
AFIX 0
C6 1 0.782878 0.400995 0.335834 11.00000 0.03202 0.03888 =
0.03556 0.00441 0.00659 -0.00155
C7 1 0.863665 0.371229 0.167153 11.00000 0.04049 0.05191 =
0.03923 -0.00142 0.01243 -0.00444
AFIX 43
H7 2 0.950317 0.384603 0.089508 11.00000 -1.20000
AFIX 0
C8 1 0.812066 0.322682 0.120864 11.00000 0.03298 0.05339 =
0.03867 -0.00838 0.01128 -0.00325
AFIX 43
H8 2 0.863222 0.303451 0.006866 11.00000 -1.20000
AFIX 0
C9 1 0.683734 0.300405 0.239454 11.00000 0.03914 0.03182 =
0.03386 -0.00304 0.00759 -0.00094
AFIX 43
H9 2 0.654280 0.266856 0.206976 11.00000 -1.20000
AFIX 0
C10 1 0.602970 0.328296 0.402070 11.00000 0.02122 0.03587 =
0.02855 0.00273 0.00655 -0.00061
C11 1 0.656639 0.379026 0.452033 11.00000 0.03184 0.03178 =
0.02805 -0.00059 0.00221 -0.00470
CL12 3 0.279508 0.424752 0.963317 11.00000 0.06597 0.04779 =
0.06781 -0.01067 0.03891 0.00095
O13 5 0.477786 0.310286 0.516186 11.00000 0.03589 0.02840 =
0.04270 -0.00017 0.02117 -0.00572
C14 1 0.257689 0.305739 0.914533 11.00000 0.04126 0.04421 =
0.03799 0.00595 0.02113 0.00450
C15 1 0.147580 0.321390 0.691836 11.00000 0.02539 0.05074 =
0.04463 0.00141 0.00253 0.00288
H15A 2 0.140330 0.301912 0.540395 11.00000 0.06625
H14A 2 0.227445 0.318917 1.066296 11.00000 0.03133
H15B 2 0.055279 0.343265 0.675224 11.00000 0.03729
H14B 2 0.338135 0.279758 0.914389 11.00000 0.09655
HKLF 4
REM chi57_a.res in P2(1)/c
REM R1 = 0.0329 for 1836 Fo > 4sig(Fo) and 0.0433 for all 2197 data
REM 152 parameters refined using 4 restraints
END
WGHT 0.0303 0.0000
REM Highest difference peak 0.927, deepest hole -1.543, 1-sigma level 0.236
Q1 1 0.1171 0.3603 0.4483 11.00000 0.05 0.93
Q2 1 0.1707 0.3790 0.6529 11.00000 0.05 0.91
Q3 1 0.3038 0.3843 0.7312 11.00000 0.05 0.81
Q4 1 0.0627 0.2895 0.7091 11.00000 0.05 0.75
Q5 1 0.1192 0.3381 0.7611 11.00000 0.05 0.72
Q6 1 0.0537 0.2778 0.8230 11.00000 0.05 0.72
Q7 1 0.1462 0.2626 0.3793 11.00000 0.05 0.71
Q8 1 0.1194 0.3905 0.7179 11.00000 0.05 0.69
Q9 1 0.7994 0.2713 0.4509 11.00000 0.05 0.69
Q10 1 0.0619 0.2814 0.5744 11.00000 0.05 0.68
REM The information below was added by Olex2.
REM
REM R1 = 0.0329 for 1836 Fo > 4sig(Fo) and 0.0433 for all 11648 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.93, deepest hole -1.54
REM Mean Shift 0, Max Shift -0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0433
REM R1_gt = 0.0329
REM wR_ref = 0.0762
REM GOOF = 1.086
REM Shift_max = -0.001
REM Shift_mean = 0
REM Reflections_all = 11648
REM Reflections_gt = 1836
REM Parameters = n/a
REM Hole = -1.54
REM Peak = 0.93
REM Flack = n/a
;
_cod_data_source_file oi2006.cif
_cod_data_source_block I
_cod_database_code 2023113
_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_min 0.090
_shelx_estimated_absorpt_t_max 0.557
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 Pt1 0.38307(3) 0.36276(2) 0.72718(5) 0.03174(12) Uani d 1 . .
N N2 0.5701(7) 0.40559(19) 0.6148(10) 0.0357(13) Uani d 1 . .
C C3 0.6158(9) 0.4525(3) 0.6764(14) 0.0418(17) Uani d 1 . .
H H3 0.563022 0.469543 0.796241 0.050 Uiso calc 1 . .
C C4 0.7414(11) 0.4772(3) 0.5669(16) 0.054(2) Uani d 1 . .
H H4 0.768667 0.510536 0.609190 0.065 Uiso calc 1 . .
C C5 0.8231(10) 0.4519(3) 0.3978(14) 0.0471(19) Uani d 1 . .
H H5 0.905763 0.468137 0.322614 0.057 Uiso calc 1 . .
C C6 0.7829(9) 0.4010(2) 0.3358(12) 0.0354(15) Uani d 1 . .
C C7 0.8637(10) 0.3712(3) 0.1672(14) 0.0432(19) Uani d 1 . .
H H7 0.950317 0.384603 0.089508 0.052 Uiso calc 1 . .
C C8 0.8121(9) 0.3227(3) 0.1209(13) 0.0411(17) Uani d 1 . .
H H8 0.863222 0.303451 0.006866 0.049 Uiso calc 1 . .
C C9 0.6837(9) 0.3004(2) 0.2395(11) 0.0348(15) Uani d 1 . .
H H9 0.654280 0.266856 0.206976 0.042 Uiso calc 1 . .
C C10 0.6030(8) 0.3283(2) 0.4021(11) 0.0283(14) Uani d 1 . .
C C11 0.6566(9) 0.3790(2) 0.4520(11) 0.0310(15) Uani d 1 . .
Cl Cl12 0.2795(3) 0.42475(7) 0.9633(4) 0.0571(6) Uani d 1 . .
O O13 0.4778(6) 0.31029(15) 0.5162(8) 0.0339(11) Uani d 1 . .
C C14 0.2577(10) 0.3057(3) 0.9145(14) 0.0394(18) Uani d 1 . .
C C15 0.1476(10) 0.3214(3) 0.6918(15) 0.0408(17) Uani d 1 . .
H H15A 0.140(10) 0.302(2) 0.540(9) 0.07(2) Uiso d 1 . .
H H14A 0.227(8) 0.319(2) 1.066(8) 0.031(18) Uiso d 1 . .
H H15B 0.055(6) 0.343(2) 0.675(12) 0.037(19) Uiso d 1 . .
H H14B 0.338(9) 0.280(2) 0.914(16) 0.10(3) Uiso d 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
Pt1 0.0326(2) 0.03370(18) 0.03123(17) 0.00135(10) 0.01189(13) 0.00116(9)
N2 0.046(4) 0.032(3) 0.033(3) 0.000(3) 0.017(3) 0.000(2)
C3 0.038(5) 0.040(4) 0.047(4) -0.002(3) 0.007(3) -0.004(3)
C4 0.057(6) 0.036(4) 0.070(5) -0.009(4) 0.014(5) -0.015(4)
C5 0.034(5) 0.052(5) 0.058(5) -0.016(4) 0.017(4) 0.001(4)
C6 0.032(4) 0.039(4) 0.036(3) -0.002(3) 0.007(3) 0.004(3)
C7 0.040(5) 0.052(5) 0.039(4) -0.004(3) 0.012(3) -0.001(3)
C8 0.033(4) 0.053(5) 0.039(4) -0.003(3) 0.011(3) -0.008(3)
C9 0.039(4) 0.032(3) 0.034(3) -0.001(3) 0.008(3) -0.003(3)
C10 0.021(4) 0.036(3) 0.029(3) -0.001(3) 0.007(3) 0.003(3)
C11 0.032(4) 0.032(3) 0.028(3) -0.005(3) 0.002(3) -0.001(3)
Cl12 0.0660(15) 0.0478(11) 0.0678(13) 0.0010(10) 0.0389(12) -0.0107(9)
O13 0.036(3) 0.028(2) 0.043(2) -0.006(2) 0.021(2) -0.0002(19)
C14 0.041(5) 0.044(4) 0.038(4) 0.005(4) 0.021(4) 0.006(3)
C15 0.025(4) 0.051(5) 0.045(4) 0.003(3) 0.003(3) 0.001(4)
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
N2 Pt1 Cl12 . . 95.90(15) ?
N2 Pt1 C14 . . 161.5(3) ?
N2 Pt1 C15 . . 158.4(3) ?
O13 Pt1 N2 . . 82.32(19) ?
O13 Pt1 Cl12 . . 178.18(12) ?
O13 Pt1 C14 . . 90.4(2) ?
O13 Pt1 C15 . . 90.3(2) ?
C14 Pt1 Cl12 . . 91.4(2) ?
C14 Pt1 C15 . . 37.5(3) ?
C15 Pt1 Cl12 . . 91.2(2) ?
C3 N2 Pt1 . . 129.8(5) ?
C3 N2 C11 . . 119.1(6) ?
C11 N2 Pt1 . . 111.1(4) ?
N2 C3 H3 . . 119.0 ?
N2 C3 C4 . . 122.0(7) ?
C4 C3 H3 . . 119.0 ?
C3 C4 H4 . . 120.4 ?
C5 C4 C3 . . 119.3(7) ?
C5 C4 H4 . . 120.4 ?
C4 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.3(7) ?
C6 C5 H5 . . 119.8 ?
C5 C6 C7 . . 124.4(6) ?
C11 C6 C5 . . 117.0(6) ?
C11 C6 C7 . . 118.5(6) ?
C6 C7 H7 . . 120.6 ?
C8 C7 C6 . . 118.8(6) ?
C8 C7 H7 . . 120.6 ?
C7 C8 H8 . . 118.7 ?
C7 C8 C9 . . 122.6(6) ?
C9 C8 H8 . . 118.7 ?
C8 C9 H9 . . 120.1 ?
C10 C9 C8 . . 119.9(6) ?
C10 C9 H9 . . 120.1 ?
C9 C10 C11 . . 117.8(6) ?
O13 C10 C9 . . 123.4(6) ?
O13 C10 C11 . . 118.8(5) ?
N2 C11 C6 . . 122.1(6) ?
N2 C11 C10 . . 115.5(5) ?
C6 C11 C10 . . 122.3(6) ?
C10 O13 Pt1 . . 112.2(4) ?
Pt1 C14 H14A . . 109(4) ?
Pt1 C14 H14B . . 98(5) ?
C15 C14 Pt1 . . 71.5(4) ?
C15 C14 H14A . . 112(4) ?
C15 C14 H14B . . 123(5) ?
H14A C14 H14B . . 124(7) ?
Pt1 C15 H15A . . 106(5) ?
Pt1 C15 H15B . . 110(4) ?
C14 C15 Pt1 . . 71.0(4) ?
C14 C15 H15A . . 118(5) ?
C14 C15 H15B . . 130(4) ?
H15A C15 H15B . . 110(6) ?
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
Pt1 N2 . 2.041(5) ?
Pt1 Cl12 . 2.2951(18) ?
Pt1 O13 . 2.004(4) ?
Pt1 C14 . 2.143(7) ?
Pt1 C15 . 2.149(8) ?
N2 C3 . 1.321(8) ?
N2 C11 . 1.378(8) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.399(10) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.362(10) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.414(9) ?
C6 C7 . 1.418(9) ?
C6 C11 . 1.390(9) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.363(9) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.414(9) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.368(8) ?
C10 C11 . 1.424(8) ?
C10 O13 . 1.336(7) ?
C14 C15 . 1.379(10) ?
C14 H14A . 0.93(2) ?
C14 H14B . 0.94(2) ?
C15 H15A . 0.93(2) ?
C15 H15B . 0.93(2) ?
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 O13 1_555 1_555 4_565 0.93 2.58 3.462(7) 159 yes
C15 H15B Cg1 1_555 1_555 1_455 0.93(5) 2.95(6) 3.645(8) 133(5) yes
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
Pt1 N2 C3 C4 . . . . -175.9(6) ?
Pt1 N2 C11 C6 . . . . 175.9(5) ?
Pt1 N2 C11 C10 . . . . -1.5(7) ?
N2 C3 C4 C5 . . . . -2.1(12) ?
C3 N2 C11 C6 . . . . -4.5(10) ?
C3 N2 C11 C10 . . . . 178.1(6) ?
C3 C4 C5 C6 . . . . -0.7(12) ?
C4 C5 C6 C7 . . . . -178.5(7) ?
C4 C5 C6 C11 . . . . 0.8(11) ?
C5 C6 C7 C8 . . . . -179.3(7) ?
C5 C6 C11 N2 . . . . 1.8(10) ?
C5 C6 C11 C10 . . . . 179.0(6) ?
C6 C7 C8 C9 . . . . -1.5(11) ?
C7 C6 C11 N2 . . . . -178.9(6) ?
C7 C6 C11 C10 . . . . -1.7(10) ?
C7 C8 C9 C10 . . . . 1.9(11) ?
C8 C9 C10 C11 . . . . -2.0(9) ?
C8 C9 C10 O13 . . . . 178.3(6) ?
C9 C10 C11 N2 . . . . 179.4(6) ?
C9 C10 C11 C6 . . . . 2.0(9) ?
C9 C10 O13 Pt1 . . . . -177.4(5) ?
C11 N2 C3 C4 . . . . 4.6(11) ?
C11 C6 C7 C8 . . . . 1.4(11) ?
C11 C10 O13 Pt1 . . . . 2.9(7) ?
O13 C10 C11 N2 . . . . -0.9(8) ?
O13 C10 C11 C6 . . . . -178.3(6) ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
-10 3 3 71.53 29.76
-10 -4 -1 13.75 9.41
-10 5 3 -11.39 9.89
-10 -8 2 147.95 29.29
-10 -8 3 10.51 8.51
-10 -9 2 194 33.9
-10 -9 3 -12.28 8.8
-10 -10 2 48.76 16.65
-10 -10 3 16.47 7.11
-10 -11 2 10.78 9.18
-9 0 -2 122.01 27.3
-9 0 -1 1.32 4.4
-9 0 3 -1.88 8.42
-9 0 4 368.56 52.14
-9 1 -2 46.86 16.97
-9 -1 -2 43.64 16.4
-9 1 -1 17.7 8.94
-9 -1 -1 22.21 11.19
-9 -1 3 8.81 9.93
-9 1 3 -28.93 16.86
-9 1 4 23.8 16.06
-9 -1 4 35.11 15.8
-9 2 -2 -0.8 3.68
-9 -2 -2 -0.83 2.73
-9 -2 -1 245.47 33.36
-9 2 -1 263.87 35.09
-9 -2 2 30.77 11.66
-9 2 3 326.66 59.25
-9 -2 3 462.56 62.04
-9 2 4 1.13 3.05
-9 2 4 -3.57 1
-9 3 -2 12.81 9.37
-9 -3 -2 20.54 10.7
-9 -3 2 9.09 7.68
-9 -3 3 -0.97 6.3
-9 3 3 -5.46 15.12
-9 3 4 26.18 16.71
-9 -3 4 38.16 15.81
-9 3 4 32.34 16.66
-9 -4 -2 98.23 23.36
-9 -4 2 495.05 48.17
-9 -4 3 49.03 14.46
-9 4 3 30.44 17.99
-9 4 4 363.49 55.83
-9 -4 4 290.83 41.61
-9 -5 -2 67.56 19.78
-9 -5 2 2.98 4.43
-9 -5 3 10.51 6.29
-9 5 3 -16.86 12.13
-9 5 3 -8.39 9.81
-9 5 4 2.17 4.69
-9 5 4 2.78 4.85
-9 -6 -2 26.81 12.45
-9 -6 2 108.8 23.36
-9 6 3 335.88 63.54
-9 6 3 350.91 57.87
-9 -6 3 383.77 42.01
-9 6 4 32.98 17.6
-9 6 4 39.03 18.18
-9 -7 -2 8.93 7.51
-9 -7 2 1.67 4
-9 7 3 -4.59 8.29
-9 -7 3 2.57 3.41
-9 7 3 6.18 12.48
-9 7 4 -12.78 12.21
-9 7 4 -16.44 11.99
-9 -7 4 -2.28 2.41
-9 -8 2 298.57 42.13
-9 -8 3 178 28.83
-9 8 3 197.55 49.61
-9 8 3 150.93 38.39
-9 -8 4 163.72 26.38
-9 8 4 212.06 44.51
-9 -9 2 -8.88 10.94
-9 9 3 -2.85 9.56
-9 -9 3 7.59 8.14
-9 9 3 -6.54 12.26
-9 -9 4 13.59 9.1
-9 9 4 16.78 13.5
-9 -10 2 111.74 26.21
-9 10 2 25.65 8.75
-9 -10 3 249.88 34.69
-9 10 3 245.68 50.99
-9 10 3 261.02 57.61
-9 -10 4 96.68 21.05
-9 10 4 141.87 36.94
-9 -11 1 16.28 10.84
-9 -11 2 -9.74 11.9
-9 11 2 -16.72 13.11
-9 11 3 6.62 6.59
-9 -11 3 8.93 8.23
-9 -11 4 10.42 7.29
-9 11 4 10.01 14.16
-9 -12 1 301.79 42.86
-9 12 2 91.11 30.99
-9 -12 2 51.71 17.48
-9 -12 3 190.55 31.28
-9 12 3 216.77 49.26
-9 -13 1 15.97 11.82
-9 13 1 -3.06 14.44
-9 13 2 -4.34 9.53
-9 -13 2 -10.94 11.36
-9 13 3 14.25 13.82
-9 -13 3 -0.03 3.53
-9 14 1 -27.88 17.25
-9 -14 1 127.69 29.89
-9 -14 2 91.39 25.49
-9 14 2 247.79 54.56
-9 -14 3 50.81 15.81
-9 -15 1 31.04 15.64
-9 -15 2 -7.03 10.24
-8 0 -3 6.46 9.12
-8 0 -2 273.13 39.6
-8 0 -1 7.35 7.64
-8 0 2 600.25 45.81
-8 0 2 435.7 62.48
-8 0 3 0.3 1.91
-8 0 3 5.97 7.82
-8 0 4 121.09 25.82
-8 0 4 156.99 30.43
-8 0 5 3.26 6.12
-8 1 -3 10.2 10.86
-8 -1 -3 -6.34 6.91
-8 -1 -2 23.85 12.09
-8 1 -2 20.67 10.47
-8 1 -1 25.65 11.04
-8 -1 2 107.14 29.13
-8 -1 2 166.93 25.77
-8 1 2 117.75 33.36
-8 1 2 197.01 24.59
-8 1 3 136.98 30.84
-8 -1 3 141.21 28.75
-8 -1 3 125.29 19.77
-8 -1 4 321.05 40.63
-8 1 4 330.62 43.28
-8 1 4 364.43 47.14
-8 -1 5 221.54 36.26
-8 1 5 213.62 36.52
-8 2 -3 200.76 41.5
-8 -2 -3 249.46 43.47
-8 -2 -2 18.05 10.26
-8 2 -2 22.22 11.86
-8 2 -1 463.67 44.46
-8 -2 2 -3.3 5.75
-8 2 2 1.63 4.8
-8 2 3 173.97 35.44
-8 -2 3 189.54 24.52
-8 -2 3 203.32 33.01
-8 2 4 7.42 8.93
-8 -2 4 -2.14 0.98
-8 2 5 77.14 22.31
-8 -2 5 81.73 21.28
-8 3 -3 -3.06 6.84
-8 -3 -3 4.1 7.68
-8 -3 -2 8.36 9.63
-8 3 -2 -0.13 2.68
-8 3 -1 36.01 13.54
-8 -3 2 13.84 6.38
-8 3 2 30.87 17.79
-8 -3 2 23.25 13.38
-8 -3 3 306.37 38.99
-8 3 3 195.61 40.29
-8 -3 3 285.81 30.1
-8 -3 4 174.81 23.45
-8 3 4 253.82 39.19
-8 -3 4 162.53 27.67
-8 3 4 179.99 34.6
-8 -3 5 173 31.63
-8 3 5 193.46 36.37
-8 4 -3 26.46 14.82
-8 -4 -3 32.16 15.83
-8 -4 -2 286.23 39.13
-8 4 -2 294.95 44.44
-8 4 -1 82.22 19.55
-8 4 0 530.99 41.05
-8 -4 2 474.42 59.38
-8 -4 2 366.08 41.8
-8 -4 3 37.54 11.69
-8 4 3 18.8 12.02
-8 4 3 40.64 17.2
-8 -4 3 47.7 15.33
-8 -4 4 160.62 22.84
-8 4 4 194.55 35.02
-8 4 4 171.19 35.23
-8 -4 4 139.71 25.28
-8 -4 5 2.88 4.68
-8 5 -3 27.16 17.69
-8 -5 -3 21.53 13.3
-8 5 -2 6.78 4.62
-8 -5 -2 28.16 14.06
-8 5 -1 5.87 5.72
-8 5 0 78.76 16.2
-8 5 2 349.16 58.11
-8 -5 2 233.33 39.66
-8 -5 2 240.42 33.9
-8 5 3 47.03 19.89
-8 -5 3 45.61 14.67
-8 -5 3 41.71 12.03
-8 5 3 28.58 14.99
-8 -5 4 298.51 36.09
-8 5 4 352.25 51.41
-8 -5 4 288.91 31.67
-8 5 4 278.78 42.15
-8 -5 5 90.78 22.92
-8 -6 -3 160.73 33.13
-8 6 -3 216.33 46.31
-8 6 -2 90.66 25.15
-8 -6 -2 115.02 24.57
-8 6 -1 353.26 42.41
-8 -6 1 216.99 30.52
-8 -6 2 18.13 7.58
-8 -6 2 16.85 11.38
-8 6 3 384.28 55.52
-8 -6 3 323.47 33.31
-8 6 3 290.49 54.31
-8 -6 3 300.89 35.02
-8 -6 4 40.85 12.52
-8 6 4 32.46 16.13
-8 -6 4 34.18 12.03
-8 6 4 45.9 18.63
-8 -6 5 45.46 15.86
-8 -6 5 53.49 16.28
-8 7 -3 20.89 17.5
-8 7 -2 33.76 15.65
-8 -7 1 255.84 34.09
-8 -7 2 -3.51 5.62
-8 -7 3 408.04 39.64
-8 7 3 320.27 59.28
-8 -7 3 394.42 37.37
-8 7 4 28.46 13.55
-8 -7 4 31.56 11.22
-8 -7 4 29.49 11.51
-8 7 4 11.15 9.26
-8 -7 5 135.17 28.18
-8 -7 5 180.52 29.93
-8 8 -3 28.62 19.05
-8 -8 1 196.61 30.9
-8 -8 2 369.56 42.31
-8 8 3 157.83 35.81
-8 -8 3 128.66 21.57
-8 8 3 72.92 26.94
-8 -8 3 121.78 21.21
-8 -8 4 106.15 21.03
-8 -8 4 123 22.42
-8 8 4 94.65 31.15
-8 8 4 115.51 27.5
-8 -8 5 9.06 7.22
-8 -8 5 3.85 5.37
-8 -9 1 0.2 3.38
-8 9 2 511.84 67.49
-8 -9 2 434.46 46.43
-8 9 3 -0.71 12.35
-8 9 3 5.57 8.16
-8 -9 3 13.26 7.29
-8 9 4 198.46 45.57
-8 9 4 319.43 47.03
-8 -9 4 252.77 32.47
-8 -9 4 266.76 33.46
-8 -9 5 1.68 5.26
-8 -9 5 0.3 1.97
-8 -10 1 110.22 24.95
-8 -10 2 191.29 30.95
-8 10 2 254.15 48.59
-8 10 3 155.2 42.45
-8 -10 3 197.93 27.67
-8 10 3 233.71 44.16
-8 -10 4 78.09 18.11
-8 10 4 87.09 24.11
-8 10 4 114.73 35.97
-8 -10 5 47.45 16.62
-8 -10 5 33.51 14.54
-8 -11 1 147.62 28.98
-8 11 2 0.7 2.86
-8 -11 2 5.17 4.47
-8 11 3 352.51 53.92
-8 11 3 284.16 59.61
-8 -11 3 295.65 34.33
-8 11 4 25.92 14.44
-8 -11 4 15.18 8.48
-8 11 4 -5.59 12.11
-8 -11 5 206.72 35.23
-8 -12 1 268.41 41.39
-8 -12 2 132.54 26.76
-8 12 2 141.31 36.42
-8 -12 3 185.96 27.81
-8 12 3 204.96 41.83
-8 12 3 199.1 49.05
-8 -12 4 46.54 14.75
-8 12 4 17.97 15.06
-8 -13 1 -0.67 4.94
-8 13 1 10.23 10.76
-8 13 2 259.74 51.5
-8 -13 2 239.73 35.91
-8 -13 3 9.28 7.39
-8 13 3 14.19 13.3
-8 13 3 -5.7 13.94
-8 13 4 283.04 46.61
-8 -13 4 264.26 36.46
-8 -14 1 69.66 21.09
-8 14 1 101.19 31.53
-8 14 2 341.3 57.41
-8 -14 2 298.97 40.1
-8 14 3 54.29 21.39
-8 -14 3 47.98 15.21
-8 14 3 23.11 15.35
-8 -14 4 49.58 15.63
-8 14 4 55.11 20.9
-8 15 0 -19.33 13.95
-8 -15 1 89.68 25.58
-8 15 1 131.7 37.38
-8 15 2 1.28 6.73
-8 -15 2 0.43 0.94
-8 15 3 178.96 39.88
-8 -15 3 181.01 29.38
-8 15 4 37.18 16.81
-8 -15 4 47.35 16.48
-8 16 0 47.64 21.49
-8 16 1 429.31 67.35
-8 -16 1 242.28 42.25
-8 16 2 30.76 18.44
-8 -16 2 33.68 14.29
-8 16 3 165.43 38.56
-8 -16 3 111.18 23.4
-8 17 -1 -27.75 17.74
-8 17 0 50.52 22.93
-8 17 1 -3.04 9.91
-8 -17 1 7.65 1.22
-8 17 2 119.3 34.21
-8 -17 2 98.92 24.77
-8 -17 3 46.51 16
-8 17 3 61.81 24.07
-8 18 -1 -6.81 13.16
-8 18 0 263.11 54.03
-8 -18 1 -3.45 9.55
-8 18 1 20.01 14.33
-8 18 2 228.15 48.21
-8 -18 2 244.47 39.11
-8 -18 3 7.23 6.46
-8 19 0 1.66 6.86
-8 -19 1 79.05 25.6
-8 19 1 120.85 36.36
-8 -19 2 79.76 22.49
-8 19 2 54.83 22.89
-8 -20 1 194.52 41.01
-7 0 -3 4.09 2.82
-7 0 -2 236.79 36.14
-7 0 2 77.93 22.47
-7 0 2 88.2 16.86
-7 0 3 2.57 3.03
-7 0 3 8.7 6.96
-7 0 4 40.56 10.33
-7 0 4 35.9 12.67
-7 0 4 50.38 14.52
-7 0 5 -3.61 3.14
-7 1 -4 51.62 23.52
-7 -1 -3 89.31 26.52
-7 1 -3 55.02 19.99
-7 1 -2 252.93 37.94
-7 -1 -2 288.73 39.35
-7 1 -1 134.91 23.56
-7 1 2 733.19 69.42
-7 -1 2 711.27 47.83
-7 -1 2 634.65 59.92
-7 -1 3 346.28 28.81
-7 -1 3 326.22 36.09
-7 1 3 379.73 41.7
-7 1 3 349.01 28.01
-7 1 3 261.56 27.85
-7 1 4 292.32 26.37
-7 1 4 255.53 34.1
-7 1 4 332.67 37.53
-7 -1 4 297.61 35.58
-7 -1 4 353.59 38.06
-7 -1 4 292.14 27.78
-7 -1 5 277.98 39.44
-7 1 5 286.19 40.13
-7 2 -4 -7.16 8.84
-7 2 -3 207.2 41.54
-7 -2 -3 211.73 39.92
-7 -2 -2 27.45 12.79
-7 2 -2 17.66 12.15
-7 2 -1 143.46 23.99
-7 -2 1 137.47 20.95
-7 2 2 19.45 6.68
-7 -2 2 39.49 11.15
-7 2 2 18.34 13.02
-7 -2 2 45.38 14.7
-7 -2 3 13.93 6.42
-7 2 3 21.72 11.56
-7 -2 3 10.14 4.87
-7 2 3 13.97 6.3
-7 -2 4 0.8 1.3
-7 2 4 0.24 2.27
-7 2 4 -1.48 0.23
-7 -2 4 4.43 4.7
-7 -2 4 1.15 3.22
-7 2 5 96.02 23.84
-7 -2 5 83.99 19.13
-7 -2 5 73 20.51
-7 3 -4 13.57 12.31
-7 -3 -3 109.48 28.25
-7 3 -3 68.88 23.72
-7 3 -2 112.8 26.48
-7 -3 -2 98.77 23.08
-7 3 -1 392.52 40.3
-7 -3 1 921.66 55.93
-7 3 2 198.4 22.52
-7 -3 2 206.83 25.93
-7 3 2 148.71 33.49
-7 -3 2 211.05 31.2
-7 -3 3 556.35 43.79
-7 -3 3 538.82 37.61
-7 3 3 580.94 34.81
-7 3 3 716.31 62.54
-7 3 3 604.1 57.3
-7 3 4 153.37 26.03
-7 -3 4 145.73 24.3
-7 3 4 148.7 27.32
-7 3 4 123.53 22.82
-7 -3 4 165.69 22.07
-7 3 5 366.51 46.62
-7 -3 5 367.02 45.4
-7 -3 5 380.88 41.44
-7 4 -4 50.33 23.96
-7 -4 -3 27.65 14.52
-7 4 -3 -7.23 10.13
-7 4 -2 195.74 35.45
-7 -4 -2 271.16 36.92
-7 4 -1 9.16 6.92
-7 -4 1 59.36 15.04
-7 -4 2 18.07 9.72
-7 4 2 20.78 7.11
-7 4 2 3.23 3.34
-7 -4 2 20.9 9.09
-7 -4 3 1.02 1.81
-7 4 3 15.46 12.42
-7 4 3 7.86 4.31
-7 -4 3 14.37 6.97
-7 4 3 16.63 11.16
-7 4 4 7.39 4.66
-7 4 4 5.71 5.12
-7 -4 4 12.16 7.63
-7 -4 4 12.29 7.06
-7 4 4 13.32 9.98
-7 4 5 6.48 6.07
-7 -4 5 6.59 8.48
-7 -4 5 5.43 6.88
-7 5 -4 13.66 12.85
-7 -5 -3 31.84 15.64
-7 5 -3 9.46 9.52
-7 5 -2 238.23 39.17
-7 5 -1 75.3 18.78
-7 5 0 765.61 47.01
-7 -5 1 274.9 33.6
-7 -5 2 991.66 57.17
-7 -5 2 961.97 60.85
-7 5 3 208.53 34.41
-7 5 3 163.55 32.56
-7 -5 3 146.25 20.47
-7 -5 3 146.08 21.48
-7 5 4 702.79 62.88
-7 -5 4 637.33 50.84
-7 5 4 666.3 55.97
-7 -5 4 649.7 46.39
-7 -5 5 113.7 25.4
-7 5 5 131.31 28.17
-7 -5 5 138.66 26.11
-7 6 -4 -5.92 8.33
-7 -6 -3 176.97 34.2
-7 6 -3 64.25 24.61
-7 6 -2 -0.42 7.83
-7 6 -1 222.54 32.49
-7 6 0 67.14 14.44
-7 -6 1 17.14 8.02
-7 -6 2 20.53 10
-7 -6 2 27.65 10.07
-7 6 2 5.5 1.5
-7 -6 3 3.76 4.66
-7 6 3 2.5 5.8
-7 -6 3 8.79 6.38
-7 6 3 1.16 2.1
-7 6 4 12.99 10.92
-7 -6 4 3.71 4.49
-7 -6 4 5.42 5.56
-7 6 4 2.8 4.11
-7 6 4 13.09 7.83
-7 6 5 28.01 12.42
-7 -6 5 47.2 17.1
-7 6 5 39.13 15.41
-7 -6 5 54.6 16.55
-7 7 -4 -1.13 3.68
-7 7 -3 8.47 3.36
-7 -7 -3 134.88 29.67
-7 7 -2 11.54 4.21
-7 7 -1 379.89 42.92
-7 7 0 54.92 13.31
-7 -7 1 538.28 51.2
-7 7 1 953.79 42.21
-7 -7 2 10.62 7.41
-7 -7 2 8.67 6.05
-7 7 2 -3.2 8.11
-7 7 3 1073.91 92.07
-7 -7 3 1072.08 56.92
-7 -7 3 1130.09 59.53
-7 7 4 74.27 19.2
-7 7 4 84.15 23.82
-7 -7 4 65.87 16.07
-7 -7 4 59.7 15.64
-7 7 5 335.98 47.94
-7 -7 5 391.62 45.61
-7 -7 5 367.14 46.12
-7 -7 6 26.22 14.41
-7 8 -4 -26.68 18
-7 -8 -3 48.73 18.05
-7 8 -3 -8.11 8.73
-7 8 -2 -3.74 5.15
-7 8 -1 11.46 5.66
-7 8 0 85.97 16.97
-7 -8 1 40.05 13.72
-7 -8 2 4.34 4.36
-7 8 2 -0.24 1.43
-7 -8 2 0.85 5.07
-7 -8 3 6.4 4.9
-7 8 3 8.76 7.71
-7 8 3 -0.76 8.61
-7 -8 3 8.51 7.21
-7 -8 4 11.12 8.64
-7 -8 4 9.68 6.87
-7 8 4 4.91 5.05
-7 8 4 -0.29 4.63
-7 8 5 30.48 16.46
-7 8 5 -10.11 7.84
-7 -8 5 17.21 11.24
-7 -8 5 21.59 11.91
-7 9 -4 -26.5 18.14
-7 -9 -3 9.93 10.78
-7 9 -3 -8.31 8.92
-7 9 -2 63.5 21.5
-7 9 -1 -18.38 9.79
-7 9 0 181.31 24.98
-7 -9 1 -7.58 9.08
-7 -9 2 819.53 47.59
-7 9 2 868.86 88.79
-7 -9 2 889.4 56.75
-7 -9 3 31.91 9.7
-7 9 3 31.18 13.35
-7 9 3 19.02 12.1
-7 -9 3 22.95 8.65
-7 9 4 864.38 80.83
-7 9 4 833.02 66.36
-7 -9 4 798.67 57.63
-7 -9 4 799.46 56.74
-7 -9 5 5.27 8.41
-7 9 5 7.55 8.82
-7 9 5 -7.38 6.87
-7 10 -4 -21.98 16.71
-7 -10 -3 95.03 25.15
-7 10 -3 19.66 11.04
-7 10 -2 38.49 15.92
-7 10 -1 96.45 22.89
-7 -10 1 9.16 1.32
-7 10 2 18.87 11.86
-7 -10 2 22.38 7.99
-7 -10 2 23.8 9.84
-7 10 2 24.19 13.99
-7 10 3 6.3 7.53
-7 10 3 7.51 2.36
-7 -10 3 3.91 4.55
-7 -10 3 3.81 4.85
-7 -10 4 10.39 8.89
-7 -10 4 6.76 7.17
-7 10 4 6.44 9.62
-7 10 4 6.74 7.65
-7 10 5 8.53 7.54
-7 10 5 22.4 12.05
-7 -10 5 25.82 13.35
-7 11 -4 -29.76 19.62
-7 11 -3 16.55 12.99
-7 -11 -3 124.48 29.28
-7 11 -2 -8.91 8.28
-7 -11 1 632.31 58.79
-7 11 2 18.38 11.65
-7 -11 2 19.39 9.51
-7 11 3 813.46 94.42
-7 -11 3 1006.29 60.6
-7 -11 3 921.24 51.51
-7 11 3 1107.09 82.17
-7 11 4 14.53 10.74
-7 -11 4 13.19 10.2
-7 -11 4 4.81 5.5
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