#------------------------------------------------------------------------------
#$Date: 2024-07-04 07:49:19 +0300 (Thu, 04 Jul 2024) $
#$Revision: 292729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572055.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_1572055
loop_
_publ_author_name
'Zhong, Rui-Ru'
'Xie, Mo'
'Luan, Cui-Zhou'
'Zhang, Lin-Mei'
'Hao, De-Bo'
'Yuan, Shang-Fu'
'Wu, Tao'
_publ_section_title
;
Highly intense NIR emissive Cu4Pt2 bimetallic
clusters featuring Pt(i)-Cu4-Pt(i) sandwich kernel.
;
_journal_issue 20
_journal_name_full 'Chemical science'
_journal_page_first 7552
_journal_page_last 7559
_journal_paper_doi 10.1039/d4sc01022a
_journal_volume 15
_journal_year 2024
_chemical_formula_moiety 'C100 H72 Cu4 F4 N4 P4 Pt2, C H2 Cl2, 2(F6 P)'
_chemical_formula_sum 'C101 H74 Cl2 Cu4 F16 N4 P6 Pt2'
_chemical_formula_weight 2548.70
_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
_audit_creation_date 2022-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-03 deposited with the CCDC. 2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 117.331(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 27.8806(11)
_cell_length_b 14.6603(4)
_cell_length_c 29.4612(11)
_cell_measurement_reflns_used 6064
_cell_measurement_temperature 173.00(10)
_cell_measurement_theta_max 64.9490
_cell_measurement_theta_min 4.1960
_cell_volume 10697.7(8)
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature 173.00(10)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0658
_diffrn_reflns_av_unetI/netI 0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -32
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_number 36738
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full 65.040
_diffrn_reflns_theta_max 65.040
_diffrn_reflns_theta_min 3.455
_exptl_absorpt_coefficient_mu 7.562
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.91792
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'metallic brownish red'
_exptl_crystal_density_diffrn 1.582
_exptl_crystal_description block
_exptl_crystal_F_000 4992
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.06
_refine_diff_density_max 3.151
_refine_diff_density_min -2.782
_refine_diff_density_rms 0.213
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1231
_refine_ls_number_reflns 17555
_refine_ls_number_restraints 336
_refine_ls_restrained_S_all 1.065
_refine_ls_R_factor_all 0.1293
_refine_ls_R_factor_gt 0.0879
_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^)+(0.1217P)^2^+19.8895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2306
_refine_ls_wR_factor_ref 0.2550
_reflns_Friedel_coverage 0.000
_reflns_number_gt 10228
_reflns_number_total 17555
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4sc01022a2.cif
_cod_data_source_block f-cu4pt2-sr
_cod_database_code 1572055
_shelx_shelxl_version_number 2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C421 \\sim C422 \\sim C423 \\sim C424 \\sim C425 \\sim C426: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl1S \\sim Cl2S \\sim C1S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl3S \\sim Cl4S \\sim C2S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C41 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F2 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F5 \\sim P5 \\sim F9 \\sim F7 \\sim F10 \\sim F8 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) Cl3S(0.5)
Cl4S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
4.a Secondary CH2 refined with riding coordinates:
C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
C14(H14), C15(H15), C17(H17), C18(H18), C24(H24), C25(H25), C27(H27),
C28(H28), C34(H34), C35(H35), C37(H37), C38(H38), C44(H44), C45(H45), C47(H47),
C48(H48), C116(H116), C115(H115), C114(H114), C113(H113), C112(H112),
C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C132(H132),
C133(H133), C134(H134), C135(H135), C212(H212), C213(H213), C214(H214),
C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225),
C226(H226), C232(H232), C233(H233), C234(H234), C235(H235), C312(H312),
C313(H313), C314(H314), C315(H315), C316(H316), C322(H322), C323(H323),
C324(H324), C325(H325), C326(H326), C332(H332), C333(H333), C334(H334),
C335(H335), C412(H412), C413(H413), C414(H414), C415(H415), C416(H416),
C422(H422), C423(H423), C424(H424), C425(H425), C426(H426), C432(H432),
C433(H433), C434(H434), C435(H435)
4.c Fitted hexagon refined as free rotating group:
C111(C116,C115,C114,C113,C112)
;
_shelx_res_file
;
f-cu4pt2-sr.res created by SHELXL-2014/7
TITL ysf25c2_a.res in P2(1)/c
REM Old TITL ysf25c2 in P2(1)/m
REM SHELXT solution in P2(1)/c
REM R1 0.175, Rweak 0.021, Alpha 0.065, Orientation as input
REM Formula found by SHELXT: C88 N23 O5 P5 F14 Cu4 Pt2
CELL 1.54184 27.8806 14.6603 29.4612 90 117.331 90
ZERR 4 0.0011 0.0004 0.0011 0 0.005 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl Cu F N P Pt
UNIT 404 296 8 16 64 16 24 8
SIMU 0.01 0.02 2 C421 > C426
SIMU 0.01 0.02 2 C121 > C126
SIMU 0.01 0.02 2 C321 > C326
SIMU 0.01 0.02 2 C211 > C216
SIMU 0.01 0.02 2 Cl1S Cl2S C1S
SIMU 0.01 0.02 2 Cl3S Cl4S C2S
SIMU 0.01 0.02 2 C31 C32
SIMU 0.01 0.02 2 C41 C42
SIMU 0.01 0.02 2 F1 C13 > C18
SIMU 0.01 0.02 2 F2 C23 > C28
SIMU 0.01 0.02 2 C221 C222 C223 C224 C225 C226
SIMU 0.01 0.02 2 F5 P5 F9 F7 F10 F8 F6
L.S. 20 0 0
PLAN 20
list 4
fmap 2 53
acta
OMIT 1 3 9
OMIT -1 3 11
OMIT 1 1 1
OMIT -1 3 7
OMIT 1 3 1
OMIT 5 3 3
OMIT 3 1 3
OMIT 1 3 5
OMIT 1 3 7
OMIT 3 3 5
OMIT -2 2 6
OMIT 2 0 2
OMIT 2 0 4
OMIT -3 3 11
OMIT 6 2 2
OMIT 2 2 0
OMIT 0 0 4
OMIT -1 3 9
OMIT -13 9 20
OMIT -1 3 5
OMIT -5 3 11
OMIT 3 3 21
OMIT 1 3 21
OMIT -5 1 8
OMIT -1 1 2
OMIT -6 2 4
OMIT -1 3 13
OMIT 5 3 9
OMIT 5 3 21
OMIT 2 2 6
OMIT -3 3 23
OMIT 3 3 11
OMIT -2 2 4
OMIT 4 2 2
OMIT 1 3 13
OMIT 9 11 2
OMIT 7 11 2
OMIT -7 3 9
OMIT 0 2 2
OMIT -1 1 6
OMIT 1 1 20
OMIT 5 3 19
OMIT -1 1 5
OMIT 3 3 9
OMIT 5 11 4
OMIT 7 3 11
OMIT 1 3 23
OMIT 1 3 25
OMIT -9 3 17
OMIT 0 2 0
OMIT -2 2 5
OMIT -2 2 3
OMIT -3 11 10
OMIT -3 1 10
REM
REM
REM
WGHT 0.121700 19.889500
FVAR 0.90325
PT1 8 0.253540 0.443104 0.748033 11.00000 0.02577 0.02233 =
0.02195 0.00009 0.00696 -0.00226
PT2 8 0.250351 0.737656 0.748848 11.00000 0.02451 0.02205 =
0.02371 0.00021 0.01227 -0.00131
CU1 4 0.285501 0.589384 0.813020 11.00000 0.02622 0.02326 =
0.02291 0.00013 0.00910 -0.00394
CU2 4 0.319999 0.594010 0.744990 11.00000 0.02626 0.02378 =
0.02854 0.00041 0.01156 -0.00203
CU3 4 0.217282 0.590250 0.683670 11.00000 0.02614 0.02297 =
0.02351 0.00195 0.01061 0.00226
CU4 4 0.183193 0.589042 0.751650 11.00000 0.02612 0.02451 =
0.02813 -0.00108 0.01286 -0.00319
P1 7 0.276881 0.379594 0.828280 11.00000 0.03350 0.02262 =
0.02390 0.00366 0.00830 -0.00322
P2 7 0.229403 0.381753 0.667024 11.00000 0.03609 0.01271 =
0.02797 0.00026 0.01285 0.00251
P3 7 0.189576 0.797683 0.669498 11.00000 0.02263 0.03045 =
0.02759 0.00517 0.01229 0.00419
P4 7 0.310453 0.798050 0.827760 11.00000 0.02578 0.02154 =
0.02709 -0.00227 0.01318 -0.00291
F1 5 0.564323 0.465335 0.741394 11.00000 0.06148 0.11722 =
0.18309 -0.00591 0.07593 0.01130
F2 5 -0.055438 0.423257 0.753024 11.00000 0.08065 0.11331 =
0.18799 -0.02139 0.09737 -0.03813
F3 5 0.543242 0.728313 0.708892 11.00000 0.04657 0.13164 =
0.08319 0.03510 0.04588 0.02061
F4 5 -0.036827 0.698486 0.797749 11.00000 0.05558 0.12663 =
0.10708 -0.03119 0.06037 -0.03823
N1 6 0.253989 0.539704 0.859247 11.00000 0.03429 0.00580 =
0.01740 0.00338 0.00810 0.00200
N2 6 0.249579 0.546550 0.637471 11.00000 0.02814 0.03340 =
0.02301 0.00760 0.00207 -0.00079
N3 6 0.138978 0.636066 0.642238 11.00000 0.03913 0.03288 =
0.01372 -0.01038 0.00924 -0.00154
N4 6 0.362580 0.637246 0.856401 11.00000 0.03026 0.02104 =
0.02317 0.00090 0.00121 -0.00762
C11 1 0.328325 0.461986 0.755898 11.00000 0.04189 0.03062 =
0.02362 -0.00011 0.00643 0.01616
C12 1 0.370879 0.476619 0.753540 11.00000 0.02103 0.01517 =
0.02502 0.00036 -0.00055 -0.00709
C13 1 0.422004 0.473704 0.751582 11.00000 0.03629 0.04778 =
0.06622 0.00698 0.02846 0.00649
C14 1 0.468824 0.465365 0.795039 11.00000 0.03577 0.05463 =
0.07587 0.00728 0.02063 0.00849
AFIX 43
H14 2 0.469827 0.462386 0.826995 11.00000 -1.20000
AFIX 0
C15 1 0.516848 0.461390 0.788891 11.00000 0.04433 0.06464 =
0.09686 0.01134 0.01804 0.01220
AFIX 43
H15 2 0.550341 0.455497 0.817408 11.00000 -1.20000
AFIX 0
C16 1 0.513552 0.466270 0.740867 11.00000 0.05558 0.07486 =
0.10484 0.00682 0.04016 0.00976
C17 1 0.468476 0.476774 0.698702 11.00000 0.06204 0.07035 =
0.08997 0.00041 0.04095 0.00584
AFIX 43
H17 2 0.468104 0.482238 0.667092 11.00000 -1.20000
AFIX 0
C18 1 0.420886 0.479371 0.703555 11.00000 0.04847 0.06209 =
0.07527 0.00291 0.03717 0.00635
AFIX 43
H18 2 0.387890 0.484957 0.674411 11.00000 -1.20000
AFIX 0
C21 1 0.179445 0.453068 0.740863 11.00000 0.03266 0.00792 =
0.02326 0.00121 0.00459 -0.01155
C22 1 0.136116 0.466161 0.742390 11.00000 0.03387 0.03692 =
0.03433 0.00635 0.02292 -0.00494
C23 1 0.085051 0.459136 0.744732 11.00000 0.03922 0.04627 =
0.07238 0.00009 0.03280 -0.01638
C24 1 0.037674 0.449261 0.700501 11.00000 0.03252 0.04719 =
0.08669 -0.00783 0.03015 -0.00976
AFIX 43
H24 2 0.037441 0.449927 0.668835 11.00000 -1.20000
AFIX 0
C25 1 -0.009783 0.438282 0.704132 11.00000 0.04115 0.05834 =
0.10664 -0.00617 0.03004 -0.01126
AFIX 43
H25 2 -0.042784 0.433672 0.674912 11.00000 -1.20000
AFIX 0
C26 1 -0.006900 0.434191 0.753830 11.00000 0.05133 0.07322 =
0.11577 -0.00594 0.05299 -0.01462
C27 1 0.037890 0.448636 0.794477 11.00000 0.06324 0.07243 =
0.09419 -0.00768 0.05091 -0.01059
AFIX 43
H27 2 0.037791 0.453690 0.825901 11.00000 -1.20000
AFIX 0
C28 1 0.085296 0.456584 0.792006 11.00000 0.05819 0.06142 =
0.07601 -0.00503 0.04385 -0.01289
AFIX 43
H28 2 0.117756 0.460295 0.821869 11.00000 -1.20000
AFIX 0
C31 1 0.313855 0.729701 0.734417 11.00000 0.02377 0.05142 =
0.03306 -0.00532 0.02052 -0.00180
C32 1 0.355324 0.714715 0.730011 11.00000 0.03272 0.04539 =
0.03539 -0.00901 0.01267 0.00218
C33 1 0.403144 0.721302 0.723523 11.00000 0.01464 0.03015 =
0.03659 -0.00159 0.01181 0.00301
C34 1 0.454451 0.704773 0.765267 11.00000 0.03876 0.07546 =
0.04581 0.01051 0.03185 0.00360
AFIX 43
H34 2 0.456500 0.690523 0.796869 11.00000 -1.20000
AFIX 0
C35 1 0.500319 0.708902 0.760940 11.00000 0.03835 0.07375 =
0.07360 0.01953 0.02846 0.02015
AFIX 43
H35 2 0.533697 0.701296 0.789396 11.00000 -1.20000
AFIX 0
C36 1 0.496846 0.724459 0.713999 11.00000 0.03391 0.07602 =
0.05164 0.02297 0.02962 0.01690
C37 1 0.448372 0.741978 0.671556 11.00000 0.05097 0.07458 =
0.03227 0.01620 0.02107 0.01996
AFIX 43
H37 2 0.447578 0.757995 0.640674 11.00000 -1.20000
AFIX 0
C38 1 0.400979 0.735384 0.675585 11.00000 0.03583 0.03320 =
0.05124 -0.00672 0.02663 -0.00479
AFIX 43
H38 2 0.367807 0.740279 0.646584 11.00000 -1.20000
AFIX 0
C41 1 0.186040 0.724642 0.762554 11.00000 0.02145 0.01290 =
0.03575 -0.00612 0.01530 -0.00601
C42 1 0.145762 0.707448 0.768909 11.00000 0.02778 0.01505 =
0.03453 -0.00777 0.00750 -0.00054
C43 1 0.099381 0.704134 0.776660 11.00000 0.02644 0.01905 =
0.03566 -0.01222 0.01710 -0.00409
C44 1 0.049254 0.682001 0.736368 11.00000 0.02478 0.06711 =
0.02702 -0.01713 0.00477 -0.01692
AFIX 43
H44 2 0.046773 0.668343 0.704534 11.00000 -1.20000
AFIX 0
C45 1 0.003728 0.679978 0.742721 11.00000 0.02530 0.06621 =
0.06720 -0.00248 0.01986 0.00115
AFIX 43
H45 2 -0.029820 0.667104 0.715497 11.00000 -1.20000
AFIX 0
C46 1 0.009101 0.697581 0.790637 11.00000 0.04624 0.08171 =
0.06173 -0.02620 0.04112 -0.02703
C47 1 0.056518 0.719663 0.830710 11.00000 0.04779 0.04915 =
0.04324 -0.01760 0.02764 -0.02213
AFIX 43
H47 2 0.058311 0.732980 0.862315 11.00000 -1.20000
AFIX 0
C48 1 0.102037 0.722192 0.824173 11.00000 0.03652 0.05968 =
0.04097 0.01092 0.01763 0.00294
AFIX 43
H48 2 0.135117 0.736128 0.851774 11.00000 -1.20000
AFIX 66
C111 1 0.348418 0.361229 0.872501 11.00000 0.02876 0.03597 =
0.02106 0.00821 0.00530 -0.01126
C116 1 0.369963 0.383536 0.923990 11.00000 0.04122 0.04636 =
0.05270 -0.00522 0.01970 0.01016
AFIX 43
H116 2 0.347704 0.406476 0.937033 11.00000 -1.20000
AFIX 65
C115 1 0.424777 0.371557 0.955983 11.00000 0.04345 0.09432 =
0.02514 0.00947 0.00714 0.01558
AFIX 43
H115 2 0.439192 0.386482 0.990433 11.00000 -1.20000
AFIX 65
C114 1 0.458046 0.337272 0.936488 11.00000 0.03315 0.07356 =
0.03317 0.01333 0.00105 0.01329
AFIX 43
H114 2 0.494721 0.329257 0.957894 11.00000 -1.20000
AFIX 65
C113 1 0.436501 0.314965 0.885000 11.00000 0.04996 0.05044 =
0.04666 0.01657 0.02087 0.01648
AFIX 43
H113 2 0.458761 0.292025 0.871957 11.00000 -1.20000
AFIX 65
C112 1 0.381688 0.326943 0.853006 11.00000 0.03019 0.00436 =
0.02941 -0.00313 0.00080 -0.00513
AFIX 43
H112 2 0.367273 0.312018 0.818557 11.00000 -1.20000
AFIX 0
C121 1 0.247288 0.269030 0.828851 11.00000 0.04701 0.02052 =
0.04905 0.01585 0.01853 -0.00027
C122 1 0.192398 0.256596 0.803564 11.00000 0.05325 0.01352 =
0.07078 0.00832 0.01455 -0.00264
AFIX 43
H122 2 0.171277 0.304225 0.783458 11.00000 -1.20000
AFIX 0
C123 1 0.166928 0.179061 0.806038 11.00000 0.05220 0.02610 =
0.08832 0.01135 0.01896 -0.00664
AFIX 43
H123 2 0.129550 0.174434 0.787864 11.00000 -1.20000
AFIX 0
C124 1 0.197267 0.106855 0.835963 11.00000 0.06480 0.02593 =
0.08997 0.01715 0.01689 -0.00770
AFIX 43
H124 2 0.180673 0.054197 0.839487 11.00000 -1.20000
AFIX 0
C125 1 0.255060 0.115845 0.861335 11.00000 0.06493 0.01502 =
0.08172 0.01119 0.01458 -0.00260
AFIX 43
H125 2 0.276891 0.067710 0.880088 11.00000 -1.20000
AFIX 0
C126 1 0.277507 0.197737 0.857242 11.00000 0.05024 0.01832 =
0.06675 0.01431 0.01968 -0.00636
AFIX 43
H126 2 0.314825 0.204344 0.874627 11.00000 -1.20000
AFIX 0
C131 1 0.252002 0.449338 0.865498 11.00000 0.02757 0.03855 =
0.01778 0.00314 0.00507 -0.00644
C132 1 0.234622 0.411407 0.897738 11.00000 0.04469 0.03641 =
0.03910 0.01472 0.01682 -0.01063
AFIX 43
H132 2 0.236198 0.348729 0.903106 11.00000 -1.20000
AFIX 0
C133 1 0.214357 0.469969 0.922439 11.00000 0.03331 0.05826 =
0.04877 -0.00326 0.02361 -0.00880
AFIX 43
H133 2 0.201107 0.446521 0.943815 11.00000 -1.20000
AFIX 0
C134 1 0.214277 0.560631 0.914881 11.00000 0.03552 0.06036 =
0.02384 -0.00908 0.01238 -0.00844
AFIX 43
H134 2 0.201428 0.600448 0.931371 11.00000 -1.20000
AFIX 0
C135 1 0.233345 0.593688 0.882606 11.00000 0.03085 0.02957 =
0.03040 -0.00603 0.00612 -0.01330
AFIX 43
H135 2 0.231864 0.656191 0.876713 11.00000 -1.20000
AFIX 0
C211 1 0.259645 0.275670 0.663968 11.00000 0.03872 0.02203 =
0.05493 0.00271 0.01965 -0.00957
C212 1 0.230218 0.206287 0.627153 11.00000 0.05602 0.03601 =
0.07130 -0.01838 0.01410 0.00196
AFIX 43
H212 2 0.193117 0.212953 0.607479 11.00000 -1.20000
AFIX 0
C213 1 0.254860 0.130709 0.620013 11.00000 0.06404 0.03641 =
0.08783 -0.02653 0.00754 0.00365
AFIX 43
H213 2 0.234842 0.087111 0.595740 11.00000 -1.20000
AFIX 0
C214 1 0.309819 0.120272 0.649379 11.00000 0.05717 0.03626 =
0.07541 -0.01476 0.01939 0.00783
AFIX 43
H214 2 0.326691 0.069435 0.644245 11.00000 -1.20000
AFIX 0
C215 1 0.340130 0.182470 0.685759 11.00000 0.04333 0.03753 =
0.06562 -0.00767 0.02218 0.00459
AFIX 43
H215 2 0.377046 0.173899 0.705680 11.00000 -1.20000
AFIX 0
C216 1 0.315147 0.256967 0.692148 11.00000 0.04199 0.02978 =
0.05884 0.00213 0.01932 -0.00326
AFIX 43
H216 2 0.336252 0.298891 0.717016 11.00000 -1.20000
AFIX 0
C221 1 0.158062 0.360515 0.625245 11.00000 0.02555 0.04041 =
0.02005 -0.01047 0.00858 -0.00273
C222 1 0.127517 0.324008 0.644433 11.00000 0.02992 0.04472 =
0.03274 -0.00901 0.00604 -0.00158
AFIX 43
H222 2 0.143220 0.308712 0.678901 11.00000 -1.20000
AFIX 0
C223 1 0.071483 0.307869 0.613478 11.00000 0.03349 0.04967 =
0.04420 -0.00454 0.00967 -0.00835
AFIX 43
H223 2 0.051334 0.279713 0.627378 11.00000 -1.20000
AFIX 0
C224 1 0.047131 0.333751 0.563189 11.00000 0.03959 0.05699 =
0.04686 -0.00495 0.00924 -0.00759
AFIX 43
H224 2 0.010388 0.324586 0.542589 11.00000 -1.20000
AFIX 0
C225 1 0.078474 0.373338 0.544344 11.00000 0.04496 0.05535 =
0.03524 -0.00214 0.01239 -0.00666
AFIX 43
H225 2 0.062695 0.391805 0.510358 11.00000 -1.20000
AFIX 0
C226 1 0.132325 0.386514 0.574053 11.00000 0.04053 0.04659 =
0.02867 -0.00695 0.01345 -0.00242
AFIX 43
H226 2 0.152474 0.413572 0.559825 11.00000 -1.20000
AFIX 0
C231 1 0.251879 0.454454 0.629985 11.00000 0.01392 0.03964 =
0.02726 0.00270 0.00346 -0.00065
C232 1 0.270531 0.424649 0.596416 11.00000 0.05509 0.01529 =
0.03759 -0.00514 0.02062 0.00121
AFIX 43
H232 2 0.270348 0.362491 0.590031 11.00000 -1.20000
AFIX 0
C233 1 0.289237 0.483880 0.572332 11.00000 0.05193 0.04008 =
0.03543 -0.00079 0.02878 0.00104
AFIX 43
H233 2 0.301711 0.462323 0.549978 11.00000 -1.20000
AFIX 0
C234 1 0.289330 0.575068 0.581581 11.00000 0.04097 0.05185 =
0.03773 -0.00220 0.02615 -0.00197
AFIX 43
H234 2 0.302772 0.616868 0.566538 11.00000 -1.20000
AFIX 0
C235 1 0.268823 0.603549 0.614022 11.00000 0.02729 0.02549 =
0.02468 0.00175 0.00099 0.00426
AFIX 43
H235 2 0.268344 0.665782 0.619922 11.00000 -1.20000
AFIX 0
C311 1 0.212105 0.811941 0.621210 11.00000 0.03851 0.02118 =
0.03879 0.00030 0.02423 0.00703
C312 1 0.180974 0.785255 0.571469 11.00000 0.03687 0.08709 =
0.03228 0.02808 0.01399 0.02939
AFIX 43
H312 2 0.147575 0.757756 0.561517 11.00000 -1.20000
AFIX 0
C313 1 0.200870 0.800547 0.535558 11.00000 0.08403 0.07931 =
0.04641 -0.01680 0.03977 -0.01952
AFIX 43
H313 2 0.181595 0.778640 0.502383 11.00000 -1.20000
AFIX 0
C314 1 0.246935 0.846012 0.548820 11.00000 0.07888 0.07978 =
0.02643 -0.00251 0.02877 -0.00603
AFIX 43
H314 2 0.257993 0.858394 0.524094 11.00000 -1.20000
AFIX 0
C315 1 0.278285 0.874841 0.598013 11.00000 0.05218 0.04138 =
0.05693 0.00739 0.03702 -0.00412
AFIX 43
H315 2 0.310155 0.906918 0.606982 11.00000 -1.20000
AFIX 0
C316 1 0.260249 0.853859 0.634859 11.00000 0.04657 0.05219 =
0.02808 0.01047 0.01457 0.02547
AFIX 43
H316 2 0.281839 0.869142 0.668922 11.00000 -1.20000
AFIX 0
C321 1 0.162324 0.912923 0.670555 11.00000 0.10635 0.02814 =
0.08986 0.02505 0.07759 0.03239
C322 1 0.152403 0.972763 0.632032 11.00000 0.11626 0.03720 =
0.10438 0.03722 0.07765 0.03290
AFIX 43
H322 2 0.161038 0.958877 0.605851 11.00000 -1.20000
AFIX 0
C323 1 0.128536 1.056569 0.633375 11.00000 0.12664 0.03763 =
0.11507 0.03657 0.08431 0.03814
AFIX 43
H323 2 0.122684 1.100146 0.608426 11.00000 -1.20000
AFIX 0
C324 1 0.114621 1.074030 0.668632 11.00000 0.12382 0.04005 =
0.11525 0.02959 0.09213 0.03058
AFIX 43
H324 2 0.097634 1.129099 0.667702 11.00000 -1.20000
AFIX 0
C325 1 0.123699 1.016652 0.705534 11.00000 0.12626 0.04070 =
0.10855 0.01558 0.08534 0.03473
AFIX 43
H325 2 0.113795 1.031463 0.730774 11.00000 -1.20000
AFIX 0
C326 1 0.148269 0.933087 0.707088 11.00000 0.12574 0.02861 =
0.09392 0.01751 0.07946 0.03388
AFIX 43
H326 2 0.154811 0.891812 0.733263 11.00000 -1.20000
AFIX 0
C331 1 0.128672 0.723515 0.637581 11.00000 0.03292 0.06401 =
0.01909 0.00426 0.01317 0.00941
C332 1 0.078166 0.761860 0.612574 11.00000 0.03613 0.04722 =
0.06721 0.00401 0.02817 0.00683
AFIX 43
H332 2 0.073401 0.824782 0.610721 11.00000 -1.20000
AFIX 0
C333 1 0.032840 0.700441 0.589313 11.00000 0.02151 0.05212 =
0.05860 0.02517 0.00304 0.01028
AFIX 43
H333 2 -0.002330 0.722074 0.571510 11.00000 -1.20000
AFIX 0
C334 1 0.043909 0.608544 0.594616 11.00000 0.04478 0.03184 =
0.04007 0.00866 0.00704 -0.00227
AFIX 43
H334 2 0.016022 0.566323 0.580173 11.00000 -1.20000
AFIX 0
C335 1 0.096087 0.579691 0.621211 11.00000 0.04380 0.02838 =
0.02742 -0.00280 0.00877 -0.01315
AFIX 43
H335 2 0.102447 0.517210 0.625068 11.00000 -1.20000
AFIX 0
C411 1 0.289358 0.808541 0.877476 11.00000 0.04206 0.01516 =
0.03634 -0.00503 0.02875 -0.01492
C412 1 0.240670 0.855496 0.864155 11.00000 0.04870 0.04003 =
0.02606 0.00310 0.01828 -0.00395
AFIX 43
H412 2 0.220407 0.876617 0.830941 11.00000 -1.20000
AFIX 0
C413 1 0.223178 0.870065 0.899676 11.00000 0.05111 0.02784 =
0.04564 -0.01029 0.02525 0.00195
AFIX 43
H413 2 0.191275 0.902145 0.890532 11.00000 -1.20000
AFIX 0
C414 1 0.251336 0.838736 0.948214 11.00000 0.06504 0.06253 =
0.03771 -0.01896 0.02726 -0.02465
AFIX 43
H414 2 0.238023 0.847030 0.971657 11.00000 -1.20000
AFIX 0
C415 1 0.299226 0.795060 0.962377 11.00000 0.06598 0.07901 =
0.02221 0.00403 0.01780 -0.01155
AFIX 43
H415 2 0.319477 0.776149 0.996037 11.00000 -1.20000
AFIX 0
C416 1 0.318419 0.778225 0.926140 11.00000 0.04766 0.05784 =
0.02333 -0.00868 0.01108 -0.00893
AFIX 43
H416 2 0.350577 0.746746 0.935618 11.00000 -1.20000
AFIX 0
C421 1 0.335542 0.912037 0.827195 11.00000 0.09269 0.03623 =
0.06381 -0.02562 0.05090 -0.02109
C422 1 0.321372 0.951284 0.779532 11.00000 0.12397 0.04096 =
0.07521 -0.01747 0.05854 -0.03239
AFIX 43
H422 2 0.300266 0.919022 0.749773 11.00000 -1.20000
AFIX 0
C423 1 0.338662 1.037206 0.776871 11.00000 0.13842 0.04672 =
0.07873 -0.01719 0.05614 -0.03234
AFIX 43
H423 2 0.327747 1.064850 0.745239 11.00000 -1.20000
AFIX 0
C424 1 0.373447 1.084828 0.822468 11.00000 0.11500 0.04396 =
0.08941 -0.01816 0.05781 -0.03391
AFIX 43
H424 2 0.387384 1.141757 0.820996 11.00000 -1.20000
AFIX 0
C425 1 0.385324 1.045966 0.866788 11.00000 0.09300 0.04212 =
0.08292 -0.02025 0.03964 -0.02760
AFIX 43
H425 2 0.407216 1.076419 0.896990 11.00000 -1.20000
AFIX 0
C426 1 0.365901 0.962096 0.868668 11.00000 0.08787 0.04378 =
0.07025 -0.02287 0.03567 -0.02119
AFIX 43
H426 2 0.374099 0.937836 0.900572 11.00000 -1.20000
AFIX 0
C431 1 0.372442 0.725727 0.859285 11.00000 0.02804 0.03791 =
0.01749 -0.00338 0.00325 0.00890
C432 1 0.424072 0.764658 0.881292 11.00000 0.02318 0.04519 =
0.08105 -0.02532 0.00431 -0.00654
AFIX 43
H432 2 0.429251 0.827226 0.880686 11.00000 -1.20000
AFIX 0
C433 1 0.468106 0.703052 0.904608 11.00000 0.03529 0.03225 =
0.07515 0.00810 0.01207 0.01033
AFIX 43
H433 2 0.503361 0.724769 0.921022 11.00000 -1.20000
AFIX 0
C434 1 0.457994 0.611293 0.902612 11.00000 0.04133 0.03635 =
0.06248 0.01543 0.01198 0.02103
AFIX 43
H434 2 0.485983 0.569377 0.917548 11.00000 -1.20000
AFIX 0
C435 1 0.405558 0.583558 0.878010 11.00000 0.03253 0.04612 =
0.04355 -0.01802 0.00083 -0.00199
AFIX 43
H435 2 0.399283 0.521040 0.876185 11.00000 -1.20000
AFIX 0
CL1S 3 0.396360 0.211579 1.100648 10.50000 0.05493 0.07764 =
0.05770 -0.00480 0.02112 -0.01185
CL2S 3 0.321957 0.211900 0.993439 10.50000 0.10665 0.08857 =
0.05432 0.01099 0.02527 -0.01065
C1S 1 0.352761 0.269019 1.053668 10.50000 0.07816 0.07319 =
0.05192 -0.00827 0.03036 -0.00908
AFIX 23
H1SA 2 0.370151 0.323797 1.049940 10.50000 -1.20000
H1SB 2 0.324498 0.288014 1.062126 10.50000 -1.20000
AFIX 0
CL3S 3 0.187149 0.239635 0.493253 10.50000 0.11592 0.08342 =
0.06050 -0.02442 0.00458 0.03352
CL4S 3 0.104832 0.240525 0.390588 10.50000 0.09002 0.10712 =
0.05546 -0.00442 0.01280 -0.01051
C2S 1 0.156767 0.299740 0.438693 10.50000 0.09320 0.08705 =
0.05412 -0.00458 0.01461 0.01636
AFIX 23
H2SA 2 0.183336 0.315870 0.427419 10.50000 -1.20000
H2SB 2 0.142623 0.355893 0.445268 10.50000 -1.20000
AFIX 0
P5 7 0.107234 0.569358 0.452453 11.00000 0.05231 0.13636 =
0.09014 0.05847 0.00499 -0.02470
F5 5 0.166390 0.553959 0.491834 11.00000 0.07912 0.21793 =
0.10857 0.08835 -0.01781 0.00186
F6 5 0.047218 0.584042 0.414052 11.00000 0.05608 0.19061 =
0.08273 -0.01078 0.01012 0.00751
F7 5 0.096912 0.597819 0.496517 11.00000 0.09758 0.16199 =
0.11862 0.00446 0.00472 0.00279
F8 5 0.118281 0.536085 0.404502 11.00000 0.07085 0.20492 =
0.10072 0.05765 0.03449 -0.01526
F9 5 0.089164 0.472748 0.455939 11.00000 0.13425 0.13449 =
0.09910 0.01736 0.05303 -0.02398
F10 5 0.129108 0.657368 0.438970 11.00000 0.10648 0.18000 =
0.11678 0.04565 0.02363 -0.01794
P6 7 0.390545 0.555597 1.048779 11.00000 0.04521 0.09383 =
0.07030 -0.02062 0.01192 0.01348
F11 5 0.402127 0.591527 1.007380 11.00000 0.06888 0.16052 =
0.12284 0.02223 0.01740 -0.00507
F12 5 0.377862 0.518296 1.093628 11.00000 0.08134 0.17974 =
0.08966 -0.03649 0.04946 -0.00085
F13 5 0.450870 0.574023 1.088201 11.00000 0.04866 0.17176 =
0.08203 0.01976 0.01700 -0.01659
F14 5 0.330342 0.538175 1.007693 11.00000 0.06481 0.32618 =
0.09236 -0.08461 0.00426 0.00807
F15 5 0.409150 0.459350 1.043235 11.00000 0.12876 0.09890 =
0.12644 -0.01238 0.08341 0.01415
F16 5 0.371738 0.650142 1.060846 11.00000 0.09777 0.12560 =
0.12986 -0.04535 0.05742 -0.01337
HKLF 4
REM ysf25c2_a.res in P2(1)/c
REM R1 = 0.0879 for 10228 Fo > 4sig(Fo) and 0.1293 for all 17555 data
REM 1231 parameters refined using 336 restraints
END
WGHT 0.1211 20.8334
REM Highest difference peak 3.151, deepest hole -2.782, 1-sigma level 0.213
Q1 1 0.2566 0.8034 0.7558 11.00000 0.05 3.15
Q2 1 0.2986 0.7379 0.7586 11.00000 0.05 2.70
Q3 1 0.2200 0.4437 0.7524 11.00000 0.05 2.64
Q4 1 0.2427 0.5058 0.7434 11.00000 0.05 2.63
Q5 1 0.2035 0.7383 0.7410 11.00000 0.05 2.48
Q6 1 0.2413 0.6645 0.7417 11.00000 0.05 2.14
Q7 1 0.2457 0.8785 0.7535 11.00000 0.05 1.82
Q8 1 0.2244 0.5799 0.7428 11.00000 0.05 1.80
Q9 1 0.2970 0.4383 0.7574 11.00000 0.05 1.78
Q10 1 0.2426 0.9597 0.7544 11.00000 0.05 1.41
Q11 1 0.2799 0.6534 0.8178 11.00000 0.05 1.41
Q12 1 0.1402 0.5870 0.7416 11.00000 0.05 1.32
Q13 1 0.3187 0.6593 0.7431 11.00000 0.05 1.27
Q14 1 0.2195 0.6540 0.6815 11.00000 0.05 1.23
Q15 1 0.2528 0.2501 0.7562 11.00000 0.05 1.22
Q16 1 0.1851 0.6538 0.7531 11.00000 0.05 1.21
Q17 1 0.3593 0.5867 0.7582 11.00000 0.05 1.07
Q18 1 -0.0596 0.3759 0.6955 11.00000 0.05 1.00
Q19 1 0.0768 0.5948 0.8198 11.00000 0.05 0.98
Q20 1 0.0873 0.6716 0.4623 11.00000 0.05 0.98
;
_shelx_res_checksum 84081
_olex2_submission_special_instructions 'No special instructions were received'
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_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 0.25354(2) 0.44310(4) 0.74803(2) 0.02490(17) Uani 1 1 d . . . . .
Pt2 Pt 0.25035(2) 0.73766(4) 0.74885(2) 0.02296(17) Uani 1 1 d . . . . .
Cu1 Cu 0.28550(7) 0.58938(13) 0.81302(6) 0.0250(4) Uani 1 1 d . . . . .
Cu2 Cu 0.32000(7) 0.59401(13) 0.74499(7) 0.0266(4) Uani 1 1 d . . . . .
Cu3 Cu 0.21728(7) 0.59025(13) 0.68367(6) 0.0245(4) Uani 1 1 d . . . . .
Cu4 Cu 0.18319(7) 0.58904(13) 0.75165(7) 0.0261(4) Uani 1 1 d . . . . .
P1 P 0.27688(13) 0.3796(2) 0.82828(12) 0.0286(7) Uani 1 1 d . . . . .
P2 P 0.22940(13) 0.3818(2) 0.66702(12) 0.0263(7) Uani 1 1 d . . . . .
P3 P 0.18958(12) 0.7977(2) 0.66950(12) 0.0266(7) Uani 1 1 d . . . . .
P4 P 0.31045(12) 0.7981(2) 0.82776(12) 0.0244(7) Uani 1 1 d . . . . .
F1 F 0.5643(5) 0.4653(11) 0.7414(7) 0.113(5) Uani 1 1 d . U . . .
F2 F -0.0554(5) 0.4233(11) 0.7530(7) 0.113(5) Uani 1 1 d . U . . .
F3 F 0.5432(4) 0.7283(10) 0.7089(4) 0.081(4) Uani 1 1 d . . . . .
F4 F -0.0368(4) 0.6985(10) 0.7977(5) 0.087(4) Uani 1 1 d . . . . .
N1 N 0.2540(4) 0.5397(7) 0.8592(4) 0.021(2) Uani 1 1 d . . . . .
N2 N 0.2496(4) 0.5466(9) 0.6375(4) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.1390(4) 0.6361(8) 0.6422(4) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.3626(4) 0.6372(8) 0.8564(4) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.3283(6) 0.4620(10) 0.7559(5) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.3709(5) 0.4766(9) 0.7535(5) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.4220(6) 0.4737(12) 0.7516(7) 0.048(3) Uani 1 1 d . U . . .
C14 C 0.4688(6) 0.4654(13) 0.7950(8) 0.057(4) Uani 1 1 d . U . . .
H14 H 0.4698 0.4624 0.8270 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5168(7) 0.4614(15) 0.7889(9) 0.074(4) Uani 1 1 d . U . . .
H15 H 0.5503 0.4555 0.8174 0.089 Uiso 1 1 calc R . . . .
C16 C 0.5136(8) 0.4663(16) 0.7409(10) 0.077(4) Uani 1 1 d . U . . .
C17 C 0.4685(7) 0.4768(15) 0.6987(9) 0.072(4) Uani 1 1 d . U . . .
H17 H 0.4681 0.4822 0.6671 0.086 Uiso 1 1 calc R . . . .
C18 C 0.4209(7) 0.4794(13) 0.7036(8) 0.059(3) Uani 1 1 d . U . . .
H18 H 0.3879 0.4850 0.6744 0.070 Uiso 1 1 calc R . . . .
C21 C 0.1794(5) 0.4531(8) 0.7409(5) 0.024(3) Uani 1 1 d . . . . .
C22 C 0.1361(5) 0.4662(10) 0.7424(5) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.0851(6) 0.4591(12) 0.7447(7) 0.050(3) Uani 1 1 d . U . . .
C24 C 0.0377(6) 0.4493(12) 0.7005(8) 0.054(3) Uani 1 1 d . U . . .
H24 H 0.0374 0.4499 0.6688 0.065 Uiso 1 1 calc R . . . .
C25 C -0.0098(7) 0.4383(14) 0.7041(9) 0.070(4) Uani 1 1 d . U . . .
H25 H -0.0428 0.4337 0.6749 0.084 Uiso 1 1 calc R . . . .
C26 C -0.0069(7) 0.4342(16) 0.7538(10) 0.074(4) Uani 1 1 d . U . . .
C27 C 0.0379(7) 0.4486(15) 0.7945(9) 0.071(4) Uani 1 1 d . U . . .
H27 H 0.0378 0.4537 0.8259 0.085 Uiso 1 1 calc R . . . .
C28 C 0.0853(7) 0.4566(14) 0.7920(8) 0.060(3) Uani 1 1 d . U . . .
H28 H 0.1178 0.4603 0.8219 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3139(5) 0.7297(11) 0.7344(5) 0.033(3) Uani 1 1 d . U . . .
C32 C 0.3553(5) 0.7147(11) 0.7300(5) 0.039(3) Uani 1 1 d . U . . .
C33 C 0.4031(4) 0.7213(10) 0.7235(5) 0.027(3) Uani 1 1 d . . . . .
C34 C 0.4545(6) 0.7048(13) 0.7653(6) 0.049(4) Uani 1 1 d . . . . .
H34 H 0.4565 0.6905 0.7969 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5003(7) 0.7089(14) 0.7609(7) 0.061(5) Uani 1 1 d . . . . .
H35 H 0.5337 0.7013 0.7894 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4968(6) 0.7245(13) 0.7140(6) 0.050(4) Uani 1 1 d . . . . .
C37 C 0.4484(6) 0.7420(13) 0.6716(6) 0.052(5) Uani 1 1 d . . . . .
H37 H 0.4476 0.7580 0.6407 0.062 Uiso 1 1 calc R . . . .
C38 C 0.4010(6) 0.7354(10) 0.6756(6) 0.038(3) Uani 1 1 d . . . . .
H38 H 0.3678 0.7403 0.6466 0.045 Uiso 1 1 calc R . . . .
C41 C 0.1860(4) 0.7246(8) 0.7626(5) 0.023(2) Uani 1 1 d . U . . .
C42 C 0.1458(5) 0.7074(9) 0.7689(5) 0.028(3) Uani 1 1 d . U . . .
C43 C 0.0994(5) 0.7041(9) 0.7767(5) 0.026(3) Uani 1 1 d . . . . .
C44 C 0.0493(5) 0.6820(12) 0.7364(5) 0.042(4) Uani 1 1 d . . . . .
H44 H 0.0468 0.6683 0.7045 0.051 Uiso 1 1 calc R . . . .
C45 C 0.0037(6) 0.6800(13) 0.7427(7) 0.053(5) Uani 1 1 d . . . . .
H45 H -0.0298 0.6671 0.7155 0.064 Uiso 1 1 calc R . . . .
C46 C 0.0091(6) 0.6976(14) 0.7906(7) 0.057(5) Uani 1 1 d . . . . .
C47 C 0.0565(6) 0.7197(11) 0.8307(6) 0.044(4) Uani 1 1 d . . . . .
H47 H 0.0583 0.7330 0.8623 0.053 Uiso 1 1 calc R . . . .
C48 C 0.1020(6) 0.7222(12) 0.8242(6) 0.046(4) Uani 1 1 d . . . . .
H48 H 0.1351 0.7361 0.8518 0.055 Uiso 1 1 calc R . . . .
C111 C 0.3484(2) 0.3612(7) 0.8725(3) 0.031(3) Uani 1 1 d . . . . .
C116 C 0.3700(3) 0.3835(8) 0.9240(3) 0.047(4) Uani 1 1 d G . . . .
H116 H 0.3477 0.4065 0.9370 0.057 Uiso 1 1 calc R . . . .
C115 C 0.4248(3) 0.3716(9) 0.9560(2) 0.058(5) Uani 1 1 d G . . . .
H115 H 0.4392 0.3865 0.9904 0.069 Uiso 1 1 calc R . . . .
C114 C 0.4580(3) 0.3373(9) 0.9365(3) 0.052(4) Uani 1 1 d G . . . .
H114 H 0.4947 0.3293 0.9579 0.063 Uiso 1 1 calc R . . . .
C113 C 0.4365(3) 0.3150(7) 0.8850(3) 0.050(4) Uani 1 1 d G . . . .
H113 H 0.4588 0.2920 0.8720 0.059 Uiso 1 1 calc R . . . .
C112 C 0.3817(3) 0.3269(6) 0.8530(2) 0.026(3) Uani 1 1 d G . . . .
H112 H 0.3673 0.3120 0.8186 0.032 Uiso 1 1 calc R . . . .
C121 C 0.2473(6) 0.2690(10) 0.8289(6) 0.040(3) Uani 1 1 d . U . . .
C122 C 0.1924(6) 0.2566(10) 0.8036(7) 0.051(3) Uani 1 1 d . U . . .
H122 H 0.1713 0.3042 0.7835 0.062 Uiso 1 1 calc R . . . .
C123 C 0.1669(7) 0.1791(12) 0.8060(8) 0.061(4) Uani 1 1 d . U . . .
H123 H 0.1296 0.1744 0.7879 0.073 Uiso 1 1 calc R . . . .
C124 C 0.1973(7) 0.1069(12) 0.8360(8) 0.067(4) Uani 1 1 d . U . . .
H124 H 0.1807 0.0542 0.8395 0.081 Uiso 1 1 calc R . . . .
C125 C 0.2551(7) 0.1158(11) 0.8613(8) 0.061(4) Uani 1 1 d . U . . .
H125 H 0.2769 0.0677 0.8801 0.074 Uiso 1 1 calc R . . . .
C126 C 0.2775(6) 0.1977(10) 0.8572(7) 0.048(3) Uani 1 1 d . U . . .
H126 H 0.3148 0.2043 0.8746 0.057 Uiso 1 1 calc R . . . .
C131 C 0.2520(5) 0.4493(10) 0.8655(4) 0.030(3) Uani 1 1 d . . . . .
C132 C 0.2346(6) 0.4114(11) 0.8977(5) 0.041(4) Uani 1 1 d . . . . .
H132 H 0.2362 0.3487 0.9031 0.049 Uiso 1 1 calc R . . . .
C133 C 0.2144(5) 0.4700(13) 0.9224(6) 0.045(4) Uani 1 1 d . . . . .
H133 H 0.2011 0.4465 0.9438 0.054 Uiso 1 1 calc R . . . .
C134 C 0.2143(5) 0.5606(13) 0.9149(5) 0.040(4) Uani 1 1 d . . . . .
H134 H 0.2014 0.6004 0.9314 0.048 Uiso 1 1 calc R . . . .
C135 C 0.2333(5) 0.5937(10) 0.8826(5) 0.033(3) Uani 1 1 d . . . . .
H135 H 0.2319 0.6562 0.8767 0.040 Uiso 1 1 calc R . . . .
C211 C 0.2596(6) 0.2757(10) 0.6640(6) 0.039(3) Uani 1 1 d . U . . .
C212 C 0.2302(7) 0.2063(12) 0.6272(7) 0.060(4) Uani 1 1 d . U . . .
H212 H 0.1931 0.2130 0.6075 0.072 Uiso 1 1 calc R . . . .
C213 C 0.2549(7) 0.1307(13) 0.6200(8) 0.073(4) Uani 1 1 d . U . . .
H213 H 0.2348 0.0871 0.5957 0.088 Uiso 1 1 calc R . . . .
C214 C 0.3098(7) 0.1203(13) 0.6494(7) 0.061(4) Uani 1 1 d . U . . .
H214 H 0.3267 0.0694 0.6442 0.073 Uiso 1 1 calc R . . . .
C215 C 0.3401(6) 0.1825(12) 0.6858(7) 0.050(3) Uani 1 1 d . U . . .
H215 H 0.3770 0.1739 0.7057 0.060 Uiso 1 1 calc R . . . .
C216 C 0.3151(6) 0.2570(11) 0.6921(6) 0.045(3) Uani 1 1 d . U . . .
H216 H 0.3363 0.2989 0.7170 0.054 Uiso 1 1 calc R . . . .
C221 C 0.1581(5) 0.3605(10) 0.6252(5) 0.029(3) Uani 1 1 d . U . . .
C222 C 0.1275(5) 0.3240(11) 0.6444(6) 0.039(3) Uani 1 1 d . U . . .
H222 H 0.1432 0.3087 0.6789 0.047 Uiso 1 1 calc R . . . .
C223 C 0.0715(6) 0.3079(12) 0.6135(6) 0.046(3) Uani 1 1 d . U . . .
H223 H 0.0513 0.2797 0.6274 0.055 Uiso 1 1 calc R . . . .
C224 C 0.0471(6) 0.3338(13) 0.5632(6) 0.052(3) Uani 1 1 d . U . . .
H224 H 0.0104 0.3246 0.5426 0.062 Uiso 1 1 calc R . . . .
C225 C 0.0785(6) 0.3733(12) 0.5443(6) 0.048(3) Uani 1 1 d . U . . .
H225 H 0.0627 0.3918 0.5104 0.057 Uiso 1 1 calc R . . . .
C226 C 0.1323(6) 0.3865(11) 0.5741(5) 0.040(3) Uani 1 1 d . U . . .
H226 H 0.1525 0.4136 0.5598 0.047 Uiso 1 1 calc R . . . .
C231 C 0.2519(4) 0.4545(10) 0.6300(5) 0.029(3) Uani 1 1 d . . . . .
C232 C 0.2705(6) 0.4246(10) 0.5964(5) 0.036(3) Uani 1 1 d . . . . .
H232 H 0.2703 0.3625 0.5900 0.043 Uiso 1 1 calc R . . . .
C233 C 0.2892(6) 0.4839(11) 0.5723(5) 0.039(3) Uani 1 1 d . . . . .
H233 H 0.3017 0.4623 0.5500 0.047 Uiso 1 1 calc R . . . .
C234 C 0.2893(5) 0.5751(12) 0.5816(5) 0.040(4) Uani 1 1 d . . . . .
H234 H 0.3028 0.6169 0.5665 0.048 Uiso 1 1 calc R . . . .
C235 C 0.2688(5) 0.6035(10) 0.6140(5) 0.030(3) Uani 1 1 d . . . . .
H235 H 0.2683 0.6658 0.6199 0.036 Uiso 1 1 calc R . . . .
C311 C 0.2121(5) 0.8119(9) 0.6212(5) 0.030(3) Uani 1 1 d . . . . .
C312 C 0.1810(6) 0.7853(14) 0.5715(6) 0.053(5) Uani 1 1 d . . . . .
H312 H 0.1476 0.7578 0.5615 0.063 Uiso 1 1 calc R . . . .
C313 C 0.2009(8) 0.8005(15) 0.5356(7) 0.066(5) Uani 1 1 d . . . . .
H313 H 0.1816 0.7786 0.5024 0.079 Uiso 1 1 calc R . . . .
C314 C 0.2469(8) 0.8460(14) 0.5488(6) 0.060(5) Uani 1 1 d . . . . .
H314 H 0.2580 0.8584 0.5241 0.072 Uiso 1 1 calc R . . . .
C315 C 0.2783(6) 0.8748(11) 0.5980(6) 0.046(4) Uani 1 1 d . . . . .
H315 H 0.3102 0.9069 0.6070 0.055 Uiso 1 1 calc R . . . .
C316 C 0.2602(6) 0.8539(12) 0.6349(5) 0.043(4) Uani 1 1 d . . . . .
H316 H 0.2818 0.8691 0.6689 0.052 Uiso 1 1 calc R . . . .
C321 C 0.1623(8) 0.9129(12) 0.6706(8) 0.062(4) Uani 1 1 d . U . . .
C322 C 0.1524(9) 0.9728(13) 0.6320(9) 0.075(4) Uani 1 1 d . U . . .
H322 H 0.1610 0.9589 0.6059 0.091 Uiso 1 1 calc R . . . .
C323 C 0.1285(9) 1.0566(14) 0.6334(9) 0.082(4) Uani 1 1 d . U . . .
H323 H 0.1227 1.1001 0.6084 0.098 Uiso 1 1 calc R . . . .
C324 C 0.1146(9) 1.0740(14) 0.6686(9) 0.079(4) Uani 1 1 d . U . . .
H324 H 0.0976 1.1291 0.6677 0.094 Uiso 1 1 calc R . . . .
C325 C 0.1237(9) 1.0167(14) 0.7055(9) 0.080(4) Uani 1 1 d . U . . .
H325 H 0.1138 1.0315 0.7308 0.096 Uiso 1 1 calc R . . . .
C326 C 0.1483(9) 0.9331(12) 0.7071(8) 0.071(4) Uani 1 1 d . U . . .
H326 H 0.1548 0.8918 0.7333 0.086 Uiso 1 1 calc R . . . .
C331 C 0.1287(5) 0.7235(12) 0.6376(5) 0.038(4) Uani 1 1 d . . . . .
C332 C 0.0782(6) 0.7619(12) 0.6126(6) 0.048(4) Uani 1 1 d . . . . .
H332 H 0.0734 0.8248 0.6107 0.058 Uiso 1 1 calc R . . . .
C333 C 0.0328(5) 0.7004(12) 0.5893(6) 0.050(4) Uani 1 1 d . . . . .
H333 H -0.0023 0.7221 0.5715 0.060 Uiso 1 1 calc R . . . .
C334 C 0.0439(6) 0.6085(11) 0.5946(6) 0.044(4) Uani 1 1 d . . . . .
H334 H 0.0160 0.5663 0.5802 0.052 Uiso 1 1 calc R . . . .
C335 C 0.0961(5) 0.5797(11) 0.6212(5) 0.036(3) Uani 1 1 d . . . . .
H335 H 0.1024 0.5172 0.6251 0.043 Uiso 1 1 calc R . . . .
C411 C 0.2894(5) 0.8085(9) 0.8775(5) 0.027(3) Uani 1 1 d . . . . .
C412 C 0.2407(6) 0.8555(11) 0.8642(5) 0.038(3) Uani 1 1 d . . . . .
H412 H 0.2204 0.8766 0.8309 0.045 Uiso 1 1 calc R . . . .
C413 C 0.2232(6) 0.8701(11) 0.8997(6) 0.040(4) Uani 1 1 d . . . . .
H413 H 0.1913 0.9021 0.8905 0.048 Uiso 1 1 calc R . . . .
C414 C 0.2513(7) 0.8387(13) 0.9482(6) 0.054(5) Uani 1 1 d . . . . .
H414 H 0.2380 0.8470 0.9717 0.064 Uiso 1 1 calc R . . . .
C415 C 0.2992(7) 0.7951(14) 0.9624(6) 0.057(5) Uani 1 1 d . . . . .
H415 H 0.3195 0.7761 0.9960 0.068 Uiso 1 1 calc R . . . .
C416 C 0.3184(6) 0.7782(12) 0.9261(5) 0.045(4) Uani 1 1 d . . . . .
H416 H 0.3506 0.7467 0.9356 0.054 Uiso 1 1 calc R . . . .
C421 C 0.3355(8) 0.9120(12) 0.8272(7) 0.058(3) Uani 1 1 d . U . . .
C422 C 0.3214(9) 0.9513(14) 0.7795(8) 0.075(4) Uani 1 1 d . U . . .
H422 H 0.3003 0.9190 0.7498 0.090 Uiso 1 1 calc R . . . .
C423 C 0.3387(10) 1.0372(15) 0.7769(9) 0.086(4) Uani 1 1 d . U . . .
H423 H 0.3277 1.0649 0.7452 0.103 Uiso 1 1 calc R . . . .
C424 C 0.3734(9) 1.0848(14) 0.8225(9) 0.079(4) Uani 1 1 d . U . . .
H424 H 0.3874 1.1418 0.8210 0.094 Uiso 1 1 calc R . . . .
C425 C 0.3853(9) 1.0460(14) 0.8668(9) 0.073(4) Uani 1 1 d . U . . .
H425 H 0.4072 1.0764 0.8970 0.088 Uiso 1 1 calc R . . . .
C426 C 0.3659(8) 0.9621(13) 0.8687(8) 0.068(4) Uani 1 1 d . U . . .
H426 H 0.3741 0.9378 0.9006 0.081 Uiso 1 1 calc R . . . .
C431 C 0.3724(5) 0.7257(10) 0.8593(5) 0.031(3) Uani 1 1 d . . . . .
C432 C 0.4241(5) 0.7647(13) 0.8813(7) 0.057(5) Uani 1 1 d . . . . .
H432 H 0.4293 0.8272 0.8807 0.069 Uiso 1 1 calc R . . . .
C433 C 0.4681(6) 0.7031(11) 0.9046(7) 0.053(4) Uani 1 1 d . . . . .
H433 H 0.5034 0.7248 0.9210 0.063 Uiso 1 1 calc R . . . .
C434 C 0.4580(6) 0.6113(12) 0.9026(7) 0.051(4) Uani 1 1 d . . . . .
H434 H 0.4860 0.5694 0.9175 0.062 Uiso 1 1 calc R . . . .
C435 C 0.4056(5) 0.5836(12) 0.8780(6) 0.047(4) Uani 1 1 d . . . . .
H435 H 0.3993 0.5210 0.8762 0.057 Uiso 1 1 calc R . . . .
Cl1S Cl 0.3964(3) 0.2116(7) 1.1006(3) 0.065(2) Uani 0.5 1 d . U P . .
Cl2S Cl 0.3220(5) 0.2119(9) 0.9934(4) 0.088(3) Uani 0.5 1 d . U P . .
C1S C 0.3528(16) 0.269(3) 1.0537(13) 0.068(7) Uani 0.5 1 d . U P . .
H1SA H 0.3702 0.3238 1.0499 0.081 Uiso 0.5 1 calc R . P . .
H1SB H 0.3245 0.2880 1.0621 0.081 Uiso 0.5 1 calc R . P . .
Cl3S Cl 0.1871(5) 0.2396(9) 0.4933(4) 0.101(4) Uani 0.5 1 d . U P . .
Cl4S Cl 0.1048(5) 0.2405(10) 0.3906(4) 0.092(4) Uani 0.5 1 d . U P . .
C2S C 0.1568(18) 0.300(3) 0.4387(15) 0.086(9) Uani 0.5 1 d . U P . .
H2SA H 0.1833 0.3159 0.4274 0.103 Uiso 0.5 1 calc R . P . .
H2SB H 0.1426 0.3559 0.4453 0.103 Uiso 0.5 1 calc R . P . .
P5 P 0.1072(2) 0.5694(6) 0.4525(3) 0.104(2) Uani 1 1 d . U . . .
F5 F 0.1664(6) 0.5540(16) 0.4918(6) 0.159(7) Uani 1 1 d . U . . .
F6 F 0.0472(5) 0.5840(13) 0.4141(5) 0.118(5) Uani 1 1 d . U . . .
F7 F 0.0969(6) 0.5978(14) 0.4965(7) 0.143(6) Uani 1 1 d . U . . .
F8 F 0.1183(5) 0.5361(14) 0.4045(6) 0.127(5) Uani 1 1 d . U . . .
F9 F 0.0892(7) 0.4727(13) 0.4559(6) 0.123(5) Uani 1 1 d . U . . .
F10 F 0.1291(6) 0.6574(15) 0.4390(7) 0.145(6) Uani 1 1 d . U . . .
P6 P 0.39054(19) 0.5556(5) 1.0488(2) 0.0754(17) Uani 1 1 d . . . . .
F11 F 0.4021(5) 0.5915(13) 1.0074(7) 0.128(6) Uani 1 1 d . . . . .
F12 F 0.3779(5) 0.5183(13) 1.0936(5) 0.113(5) Uani 1 1 d . . . . .
F13 F 0.4509(4) 0.5740(12) 1.0882(5) 0.106(5) Uani 1 1 d . . . . .
F14 F 0.3303(5) 0.5382(19) 1.0077(6) 0.173(10) Uani 1 1 d . . . . .
F15 F 0.4092(6) 0.4594(11) 1.0432(6) 0.108(5) Uani 1 1 d . . . . .
F16 F 0.3717(6) 0.6501(12) 1.0608(6) 0.116(5) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0258(3) 0.0223(3) 0.0220(3) 0.0001(3) 0.0070(2) -0.0023(3)
Pt2 0.0245(3) 0.0220(3) 0.0237(3) 0.0002(2) 0.0123(2) -0.0013(2)
Cu1 0.0262(9) 0.0233(11) 0.0229(9) 0.0001(8) 0.0091(8) -0.0039(8)
Cu2 0.0263(9) 0.0238(11) 0.0285(9) 0.0004(8) 0.0116(8) -0.0020(8)
Cu3 0.0261(9) 0.0230(11) 0.0235(9) 0.0020(8) 0.0106(8) 0.0023(8)
Cu4 0.0261(9) 0.0245(11) 0.0281(9) -0.0011(8) 0.0129(8) -0.0032(8)
P1 0.0335(17) 0.0226(19) 0.0239(16) 0.0037(14) 0.0083(15) -0.0032(14)
P2 0.0361(17) 0.0127(17) 0.0280(17) 0.0003(14) 0.0129(15) 0.0025(13)
P3 0.0226(15) 0.030(2) 0.0276(17) 0.0052(15) 0.0123(14) 0.0042(14)
P4 0.0258(15) 0.0215(18) 0.0271(16) -0.0023(14) 0.0132(14) -0.0029(13)
F1 0.061(6) 0.117(11) 0.183(12) -0.006(10) 0.076(7) 0.011(7)
F2 0.081(7) 0.113(10) 0.188(12) -0.021(9) 0.097(8) -0.038(7)
F3 0.047(5) 0.132(11) 0.083(7) 0.035(7) 0.046(5) 0.021(6)
F4 0.056(6) 0.127(11) 0.107(9) -0.031(8) 0.060(6) -0.038(7)
N1 0.034(5) 0.006(5) 0.017(5) 0.003(4) 0.008(4) 0.002(4)
N2 0.028(5) 0.033(7) 0.023(5) 0.008(5) 0.002(5) -0.001(5)
N3 0.039(6) 0.033(7) 0.014(5) -0.010(5) 0.009(5) -0.002(5)
N4 0.030(6) 0.021(7) 0.023(6) 0.001(5) 0.001(5) -0.008(5)
C11 0.042(8) 0.031(9) 0.024(7) 0.000(6) 0.006(6) 0.016(7)
C12 0.021(6) 0.015(7) 0.025(6) 0.000(5) -0.001(5) -0.007(5)
C13 0.036(5) 0.048(7) 0.066(7) 0.007(6) 0.028(5) 0.006(5)
C14 0.036(6) 0.055(8) 0.076(8) 0.007(7) 0.021(6) 0.008(6)
C15 0.044(6) 0.065(8) 0.097(8) 0.011(8) 0.018(7) 0.012(6)
C16 0.056(6) 0.075(8) 0.105(8) 0.007(8) 0.040(6) 0.010(6)
C17 0.062(7) 0.070(8) 0.090(8) 0.000(7) 0.041(6) 0.006(7)
C18 0.048(6) 0.062(8) 0.075(8) 0.003(7) 0.037(6) 0.006(6)
C21 0.033(6) 0.008(6) 0.023(6) 0.001(5) 0.005(5) -0.012(5)
C22 0.034(7) 0.037(9) 0.034(7) 0.006(6) 0.023(6) -0.005(6)
C23 0.039(5) 0.046(7) 0.072(7) 0.000(6) 0.033(6) -0.016(5)
C24 0.033(5) 0.047(7) 0.087(8) -0.008(7) 0.030(6) -0.010(5)
C25 0.041(6) 0.058(8) 0.107(8) -0.006(7) 0.030(6) -0.011(6)
C26 0.051(6) 0.073(8) 0.116(8) -0.006(7) 0.053(6) -0.015(6)
C27 0.063(6) 0.072(8) 0.094(8) -0.008(7) 0.051(6) -0.011(7)
C28 0.058(6) 0.061(8) 0.076(8) -0.005(7) 0.044(6) -0.013(6)
C31 0.024(5) 0.051(8) 0.033(6) -0.005(6) 0.021(5) -0.002(5)
C32 0.033(6) 0.045(8) 0.035(6) -0.009(6) 0.013(6) 0.002(6)
C33 0.015(6) 0.030(8) 0.037(7) -0.002(6) 0.012(6) 0.003(5)
C34 0.039(8) 0.075(13) 0.046(9) 0.011(9) 0.032(7) 0.004(8)
C35 0.038(8) 0.074(14) 0.074(13) 0.020(11) 0.028(9) 0.020(9)
C36 0.034(8) 0.076(13) 0.052(9) 0.023(9) 0.030(8) 0.017(8)
C37 0.051(9) 0.075(13) 0.032(8) 0.016(8) 0.021(8) 0.020(9)
C38 0.036(7) 0.033(9) 0.051(9) -0.007(7) 0.027(7) -0.005(6)
C41 0.021(5) 0.013(6) 0.036(6) -0.006(5) 0.015(5) -0.006(4)
C42 0.028(5) 0.015(6) 0.035(6) -0.008(5) 0.008(5) -0.001(5)
C43 0.026(6) 0.019(7) 0.036(7) -0.012(6) 0.017(6) -0.004(5)
C44 0.025(7) 0.067(12) 0.027(7) -0.017(7) 0.005(6) -0.017(7)
C45 0.025(7) 0.066(13) 0.067(12) -0.002(10) 0.020(8) 0.001(7)
C46 0.046(9) 0.082(14) 0.062(11) -0.026(10) 0.041(9) -0.027(9)
C47 0.048(8) 0.049(10) 0.043(9) -0.018(8) 0.028(8) -0.022(8)
C48 0.037(8) 0.060(12) 0.041(9) 0.011(8) 0.018(7) 0.003(8)
C111 0.029(6) 0.036(9) 0.021(6) 0.008(6) 0.005(6) -0.011(6)
C116 0.041(8) 0.046(11) 0.053(10) -0.005(8) 0.020(8) 0.010(7)
C115 0.043(9) 0.094(15) 0.025(8) 0.009(9) 0.007(7) 0.016(9)
C114 0.033(8) 0.074(13) 0.033(8) 0.013(9) 0.001(7) 0.013(8)
C113 0.050(9) 0.050(11) 0.047(9) 0.017(8) 0.021(8) 0.016(8)
C112 0.030(6) 0.004(6) 0.029(7) -0.003(5) 0.001(6) -0.005(5)
C121 0.047(6) 0.021(6) 0.049(7) 0.016(5) 0.019(5) 0.000(5)
C122 0.053(6) 0.014(6) 0.071(7) 0.008(6) 0.015(6) -0.003(5)
C123 0.052(6) 0.026(6) 0.088(8) 0.011(6) 0.019(6) -0.007(6)
C124 0.065(7) 0.026(7) 0.090(8) 0.017(6) 0.017(7) -0.008(6)
C125 0.065(7) 0.015(6) 0.082(8) 0.011(6) 0.015(7) -0.003(6)
C126 0.050(6) 0.018(6) 0.067(7) 0.014(6) 0.020(6) -0.006(5)
C131 0.028(6) 0.039(9) 0.018(6) 0.003(6) 0.005(5) -0.006(6)
C132 0.045(8) 0.036(9) 0.039(8) 0.015(7) 0.017(7) -0.011(7)
C133 0.033(7) 0.058(12) 0.049(9) -0.003(8) 0.024(7) -0.009(7)
C134 0.036(7) 0.060(12) 0.024(7) -0.009(7) 0.012(6) -0.008(8)
C135 0.031(7) 0.030(8) 0.030(7) -0.006(6) 0.006(6) -0.013(6)
C211 0.039(5) 0.022(6) 0.055(7) 0.003(5) 0.020(5) -0.010(5)
C212 0.056(7) 0.036(7) 0.071(7) -0.018(6) 0.014(6) 0.002(6)
C213 0.064(7) 0.036(7) 0.088(8) -0.027(7) 0.008(7) 0.004(6)
C214 0.057(6) 0.036(7) 0.075(8) -0.015(6) 0.019(6) 0.008(6)
C215 0.043(6) 0.038(7) 0.066(7) -0.008(6) 0.022(6) 0.005(5)
C216 0.042(6) 0.030(6) 0.059(7) 0.002(6) 0.019(5) -0.003(5)
C221 0.026(5) 0.040(6) 0.020(5) -0.010(5) 0.009(4) -0.003(5)
C222 0.030(5) 0.045(7) 0.033(6) -0.009(5) 0.006(5) -0.002(5)
C223 0.033(6) 0.050(7) 0.044(6) -0.005(6) 0.010(5) -0.008(5)
C224 0.040(6) 0.057(7) 0.047(6) -0.005(6) 0.009(5) -0.008(6)
C225 0.045(6) 0.055(7) 0.035(6) -0.002(6) 0.012(5) -0.007(6)
C226 0.041(5) 0.047(7) 0.029(5) -0.007(5) 0.013(5) -0.002(5)
C231 0.014(5) 0.040(9) 0.027(7) 0.003(6) 0.003(5) -0.001(6)
C232 0.055(8) 0.015(8) 0.038(8) -0.005(6) 0.021(7) 0.001(6)
C233 0.052(8) 0.040(9) 0.035(8) -0.001(7) 0.029(7) 0.001(7)
C234 0.041(8) 0.052(11) 0.038(8) -0.002(8) 0.026(7) -0.002(7)
C235 0.027(6) 0.025(8) 0.025(6) 0.002(6) 0.001(6) 0.004(6)
C311 0.039(7) 0.021(7) 0.039(8) 0.000(6) 0.024(7) 0.007(6)
C312 0.037(8) 0.087(15) 0.032(8) 0.028(9) 0.014(7) 0.029(8)
C313 0.084(13) 0.079(15) 0.046(10) -0.017(10) 0.040(10) -0.020(12)
C314 0.079(12) 0.080(15) 0.026(8) -0.003(9) 0.029(9) -0.006(11)
C315 0.052(9) 0.041(10) 0.057(10) 0.007(8) 0.037(8) -0.004(8)
C316 0.047(8) 0.052(11) 0.028(7) 0.010(7) 0.015(7) 0.025(8)
C321 0.106(8) 0.028(7) 0.090(8) 0.025(6) 0.078(7) 0.032(6)
C322 0.116(9) 0.037(7) 0.104(9) 0.037(7) 0.078(8) 0.033(7)
C323 0.127(9) 0.038(7) 0.115(9) 0.037(7) 0.084(8) 0.038(7)
C324 0.124(9) 0.040(7) 0.115(9) 0.030(7) 0.092(8) 0.031(7)
C325 0.126(9) 0.041(7) 0.109(9) 0.016(7) 0.085(8) 0.035(7)
C326 0.126(9) 0.029(7) 0.094(8) 0.018(7) 0.079(7) 0.034(7)
C331 0.033(7) 0.064(12) 0.019(7) 0.004(7) 0.013(6) 0.009(7)
C332 0.036(8) 0.047(11) 0.067(11) 0.004(9) 0.028(8) 0.007(7)
C333 0.022(7) 0.052(11) 0.059(10) 0.025(9) 0.003(7) 0.010(7)
C334 0.045(8) 0.032(10) 0.040(8) 0.009(7) 0.007(7) -0.002(7)
C335 0.044(8) 0.028(9) 0.027(7) -0.003(6) 0.009(6) -0.013(7)
C411 0.042(7) 0.015(7) 0.036(7) -0.005(6) 0.029(6) -0.015(6)
C412 0.049(8) 0.040(10) 0.026(7) 0.003(7) 0.018(7) -0.004(7)
C413 0.051(9) 0.028(9) 0.046(9) -0.010(7) 0.025(8) 0.002(7)
C414 0.065(11) 0.063(13) 0.038(9) -0.019(9) 0.027(9) -0.025(10)
C415 0.066(11) 0.079(14) 0.022(8) 0.004(8) 0.018(8) -0.012(10)
C416 0.048(8) 0.058(11) 0.023(7) -0.009(7) 0.011(7) -0.009(8)
C421 0.093(8) 0.036(7) 0.064(7) -0.026(6) 0.051(7) -0.021(6)
C422 0.124(9) 0.041(7) 0.075(8) -0.017(7) 0.059(7) -0.032(7)
C423 0.138(9) 0.047(8) 0.079(8) -0.017(7) 0.056(8) -0.032(7)
C424 0.115(9) 0.044(8) 0.089(8) -0.018(7) 0.058(8) -0.034(7)
C425 0.093(8) 0.042(8) 0.083(8) -0.020(7) 0.040(8) -0.028(7)
C426 0.088(8) 0.044(8) 0.070(8) -0.023(7) 0.036(7) -0.021(7)
C431 0.028(6) 0.038(9) 0.017(6) -0.003(6) 0.003(6) 0.009(6)
C432 0.023(7) 0.045(11) 0.081(13) -0.025(10) 0.004(8) -0.007(7)
C433 0.035(8) 0.032(10) 0.075(12) 0.008(9) 0.012(8) 0.010(7)
C434 0.041(8) 0.036(10) 0.062(11) 0.015(8) 0.012(8) 0.021(7)
C435 0.033(7) 0.046(11) 0.044(9) -0.018(8) 0.001(7) -0.002(7)
Cl1S 0.055(5) 0.078(7) 0.058(5) -0.005(5) 0.021(4) -0.012(4)
Cl2S 0.107(7) 0.089(8) 0.054(5) 0.011(5) 0.025(5) -0.011(6)
C1S 0.078(13) 0.073(14) 0.052(12) -0.008(12) 0.030(11) -0.009(12)
Cl3S 0.116(8) 0.083(8) 0.061(6) -0.024(6) 0.005(6) 0.034(7)
Cl4S 0.090(7) 0.107(10) 0.055(6) -0.004(6) 0.013(5) -0.011(7)
C2S 0.093(14) 0.087(15) 0.054(12) -0.005(13) 0.015(12) 0.016(13)
P5 0.052(3) 0.136(6) 0.090(4) 0.058(4) 0.005(3) -0.025(3)
F5 0.079(8) 0.218(15) 0.109(10) 0.088(11) -0.018(8) 0.002(10)
F6 0.056(6) 0.191(14) 0.083(8) -0.011(9) 0.010(6) 0.008(8)
F7 0.098(9) 0.162(14) 0.119(11) 0.004(11) 0.005(9) 0.003(9)
F8 0.071(7) 0.205(14) 0.101(9) 0.058(10) 0.034(7) -0.015(9)
F9 0.134(10) 0.134(12) 0.099(9) 0.017(9) 0.053(8) -0.024(9)
F10 0.106(9) 0.180(15) 0.117(11) 0.046(11) 0.024(9) -0.018(10)
P6 0.045(2) 0.094(5) 0.070(3) -0.021(3) 0.012(2) 0.013(3)
F11 0.069(8) 0.161(17) 0.123(12) 0.022(12) 0.017(8) -0.005(9)
F12 0.081(8) 0.180(17) 0.090(9) -0.036(10) 0.049(7) -0.001(9)
F13 0.049(6) 0.172(15) 0.082(8) 0.020(9) 0.017(6) -0.017(8)
F14 0.065(8) 0.33(3) 0.092(11) -0.085(15) 0.004(8) 0.008(12)
F15 0.129(11) 0.099(11) 0.126(11) -0.012(9) 0.083(10) 0.014(9)
F16 0.098(9) 0.126(14) 0.130(12) -0.045(11) 0.057(9) -0.013(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
Cu1 Pt1 Cu2 54.49(5) . . ?
Cu1 Pt1 Cu3 76.44(5) . . ?
Cu1 Pt1 Cu4 54.01(5) . . ?
Cu2 Pt1 Cu4 83.84(5) . . ?
Cu3 Pt1 Cu2 54.46(5) . . ?
Cu3 Pt1 Cu4 53.94(5) . . ?
P1 Pt1 Cu1 75.80(10) . . ?
P1 Pt1 Cu2 116.60(9) . . ?
P1 Pt1 Cu3 148.88(10) . . ?
P1 Pt1 Cu4 97.69(10) . . ?
P1 Pt1 P2 133.94(12) . . ?
P2 Pt1 Cu1 149.63(9) . . ?
P2 Pt1 Cu2 98.60(9) . . ?
P2 Pt1 Cu3 75.82(9) . . ?
P2 Pt1 Cu4 115.63(9) . . ?
C11 Pt1 Cu1 79.9(4) . . ?
C11 Pt1 Cu2 42.1(4) . . ?
C11 Pt1 Cu3 90.3(4) . . ?
C11 Pt1 Cu4 124.8(4) . . ?
C11 Pt1 P1 98.4(4) . . ?
C11 Pt1 P2 88.2(4) . . ?
C21 Pt1 Cu1 90.3(4) . . ?
C21 Pt1 Cu2 125.9(4) . . ?
C21 Pt1 Cu3 80.4(3) . . ?
C21 Pt1 Cu4 43.1(4) . . ?
C21 Pt1 P1 86.0(4) . . ?
C21 Pt1 P2 97.0(4) . . ?
C21 Pt1 C11 167.8(5) . . ?
Cu1 Pt2 Cu2 54.51(5) . . ?
Cu1 Pt2 Cu3 76.03(5) . . ?
Cu1 Pt2 Cu4 54.34(5) . . ?
Cu3 Pt2 Cu2 54.48(5) . . ?
Cu3 Pt2 Cu4 54.27(5) . . ?
Cu4 Pt2 Cu2 84.74(5) . . ?
P3 Pt2 Cu1 148.27(10) . . ?
P3 Pt2 Cu2 115.12(9) . . ?
P3 Pt2 Cu3 75.01(10) . . ?
P3 Pt2 Cu4 97.48(9) . . ?
P4 Pt2 Cu1 75.41(9) . . ?
P4 Pt2 Cu2 97.32(9) . . ?
P4 Pt2 Cu3 148.43(9) . . ?
P4 Pt2 Cu4 115.83(9) . . ?
P4 Pt2 P3 135.55(12) . . ?
C31 Pt2 Cu1 91.7(4) . . ?
C31 Pt2 Cu2 43.7(5) . . ?
C31 Pt2 Cu3 81.5(4) . . ?
C31 Pt2 Cu4 127.4(5) . . ?
C31 Pt2 P3 96.6(4) . . ?
C31 Pt2 P4 86.2(4) . . ?
C31 Pt2 C41 171.2(6) . . ?
C41 Pt2 Cu1 81.8(4) . . ?
C41 Pt2 Cu2 127.6(4) . . ?
C41 Pt2 Cu3 91.2(3) . . ?
C41 Pt2 Cu4 43.9(4) . . ?
C41 Pt2 P3 86.2(4) . . ?
C41 Pt2 P4 97.7(4) . . ?
Pt1 Cu1 Pt2 103.87(6) . . ?
Cu2 Cu1 Pt1 66.22(6) . . ?
Cu2 Cu1 Pt2 65.74(6) . . ?
Cu4 Cu1 Pt1 66.96(6) . . ?
Cu4 Cu1 Pt2 65.78(6) . . ?
Cu4 Cu1 Cu2 98.13(8) . . ?
N1 Cu1 Pt1 94.9(3) . . ?
N1 Cu1 Pt2 127.4(3) . . ?
N1 Cu1 Cu2 160.3(3) . . ?
N1 Cu1 Cu4 78.1(3) . . ?
N4 Cu1 Pt1 127.9(3) . . ?
N4 Cu1 Pt2 95.7(3) . . ?
N4 Cu1 Cu2 79.5(3) . . ?
N4 Cu1 Cu4 160.0(3) . . ?
N4 Cu1 N1 110.5(4) . . ?
Pt2 Cu2 Pt1 95.93(5) . . ?
Cu1 Cu2 Pt1 59.29(6) . . ?
Cu1 Cu2 Pt2 59.74(6) . . ?
Cu1 Cu2 Cu3 81.65(7) . . ?
Cu3 Cu2 Pt1 59.37(6) . . ?
Cu3 Cu2 Pt2 59.84(6) . . ?
C11 Cu2 Pt1 43.4(4) . . ?
C11 Cu2 Pt2 137.9(4) . . ?
C11 Cu2 Cu1 84.6(4) . . ?
C11 Cu2 Cu3 95.9(4) . . ?
C11 Cu2 C12 34.4(5) . . ?
C11 Cu2 C31 178.3(5) . . ?
C11 Cu2 C32 144.1(6) . . ?
C12 Cu2 Pt1 77.6(3) . . ?
C12 Cu2 Pt2 169.9(3) . . ?
C12 Cu2 Cu1 110.1(3) . . ?
C12 Cu2 Cu3 121.2(3) . . ?
C31 Cu2 Pt1 138.3(3) . . ?
C31 Cu2 Pt2 43.6(3) . . ?
C31 Cu2 Cu1 96.3(3) . . ?
C31 Cu2 Cu3 85.7(4) . . ?
C31 Cu2 C12 143.9(5) . . ?
C31 Cu2 C32 34.3(5) . . ?
C32 Cu2 Pt1 168.9(4) . . ?
C32 Cu2 Pt2 77.9(4) . . ?
C32 Cu2 Cu1 122.9(4) . . ?
C32 Cu2 Cu3 109.6(4) . . ?
C32 Cu2 C12 109.7(5) . . ?
Pt1 Cu3 Pt2 103.66(6) . . ?
Cu2 Cu3 Pt1 66.17(6) . . ?
Cu2 Cu3 Pt2 65.68(6) . . ?
Cu4 Cu3 Pt1 66.92(6) . . ?
Cu4 Cu3 Pt2 65.73(6) . . ?
Cu4 Cu3 Cu2 98.16(8) . . ?
N2 Cu3 Pt1 94.5(3) . . ?
N2 Cu3 Pt2 126.9(3) . . ?
N2 Cu3 Cu2 77.7(3) . . ?
N2 Cu3 Cu4 160.7(3) . . ?
N2 Cu3 N3 112.1(4) . . ?
N3 Cu3 Pt1 128.3(3) . . ?
N3 Cu3 Pt2 94.7(3) . . ?
N3 Cu3 Cu2 159.3(3) . . ?
N3 Cu3 Cu4 78.2(3) . . ?
Pt2 Cu4 Pt1 95.49(5) . . ?
Cu1 Cu4 Pt1 59.04(6) . . ?
Cu1 Cu4 Pt2 59.88(5) . . ?
Cu3 Cu4 Pt1 59.13(5) . . ?
Cu3 Cu4 Pt2 60.00(6) . . ?
Cu3 Cu4 Cu1 82.03(7) . . ?
C21 Cu4 Pt1 42.3(4) . . ?
C21 Cu4 Pt2 136.6(4) . . ?
C21 Cu4 Cu1 94.2(3) . . ?
C21 Cu4 Cu3 84.0(4) . . ?
C21 Cu4 C22 34.3(5) . . ?
C21 Cu4 C42 145.2(5) . . ?
C22 Cu4 Pt1 76.5(4) . . ?
C22 Cu4 Pt2 168.9(4) . . ?
C22 Cu4 Cu1 120.0(4) . . ?
C22 Cu4 Cu3 109.0(4) . . ?
C22 Cu4 C42 111.1(5) . . ?
C41 Cu4 Pt1 138.4(3) . . ?
C41 Cu4 Pt2 44.1(3) . . ?
C41 Cu4 Cu1 86.3(3) . . ?
C41 Cu4 Cu3 96.6(3) . . ?
C41 Cu4 C21 179.2(5) . . ?
C41 Cu4 C22 144.9(5) . . ?
C41 Cu4 C42 34.0(5) . . ?
C42 Cu4 Pt1 167.9(3) . . ?
C42 Cu4 Pt2 78.2(3) . . ?
C42 Cu4 Cu1 109.0(3) . . ?
C42 Cu4 Cu3 123.8(4) . . ?
C111 P1 Pt1 118.9(3) . . ?
C111 P1 C131 104.0(5) . . ?
C121 P1 Pt1 116.5(5) . . ?
C121 P1 C111 102.3(6) . . ?
C121 P1 C131 101.0(7) . . ?
C131 P1 Pt1 111.9(4) . . ?
C211 P2 Pt1 117.6(5) . . ?
C211 P2 C221 102.2(7) . . ?
C211 P2 C231 100.2(7) . . ?
C221 P2 Pt1 117.9(4) . . ?
C221 P2 C231 105.3(6) . . ?
C231 P2 Pt1 111.5(5) . . ?
C311 P3 Pt2 118.3(4) . . ?
C311 P3 C321 101.5(7) . . ?
C311 P3 C331 103.6(6) . . ?
C321 P3 Pt2 116.1(7) . . ?
C321 P3 C331 104.7(8) . . ?
C331 P3 Pt2 111.0(5) . . ?
C411 P4 Pt2 119.1(4) . . ?
C411 P4 C431 102.4(6) . . ?
C421 P4 Pt2 116.4(6) . . ?
C421 P4 C411 101.4(7) . . ?
C421 P4 C431 104.7(8) . . ?
C431 P4 Pt2 111.0(4) . . ?
C131 N1 Cu1 119.7(8) . . ?
C135 N1 Cu1 123.0(9) . . ?
C135 N1 C131 117.3(11) . . ?
C231 N2 Cu3 118.7(9) . . ?
C235 N2 Cu3 123.2(10) . . ?
C235 N2 C231 118.0(12) . . ?
C331 N3 Cu3 120.2(9) . . ?
C331 N3 C335 116.6(12) . . ?
C335 N3 Cu3 123.1(10) . . ?
C431 N4 Cu1 120.2(9) . . ?
C431 N4 C435 115.9(12) . . ?
C435 N4 Cu1 123.5(10) . . ?
Cu2 C11 Pt1 94.5(6) . . ?
C12 C11 Pt1 171.0(11) . . ?
C12 C11 Cu2 82.2(10) . . ?
C11 C12 Cu2 63.4(8) . . ?
C11 C12 C13 168.3(14) . . ?
C13 C12 Cu2 128.3(10) . . ?
C14 C13 C12 120.2(15) . . ?
C14 C13 C18 121.7(15) . . ?
C18 C13 C12 118.0(14) . . ?
C13 C14 C15 115.9(19) . . ?
C16 C15 C14 120.2(18) . . ?
C15 C16 F1 113.3(19) . . ?
C17 C16 F1 122(2) . . ?
C17 C16 C15 124.3(19) . . ?
C16 C17 C18 117(2) . . ?
C17 C18 C13 121.2(18) . . ?
Pt1 C21 Cu4 94.6(5) . . ?
C22 C21 Pt1 171.4(11) . . ?
C22 C21 Cu4 79.8(9) . . ?
C21 C22 Cu4 65.9(8) . . ?
C21 C22 C23 167.1(15) . . ?
C23 C22 Cu4 126.8(11) . . ?
C24 C23 C22 119.8(15) . . ?
C24 C23 C28 120.6(14) . . ?
C28 C23 C22 119.5(15) . . ?
C23 C24 C25 118.4(18) . . ?
C24 C25 C26 118.5(18) . . ?
F2 C26 C25 113.7(19) . . ?
C27 C26 F2 125(2) . . ?
C27 C26 C25 121.2(16) . . ?
C26 C27 C28 121(2) . . ?
C27 C28 C23 119.8(18) . . ?
Pt2 C31 Cu2 92.6(6) . . ?
C32 C31 Pt2 171.3(14) . . ?
C32 C31 Cu2 79.8(11) . . ?
C31 C32 Cu2 65.8(10) . . ?
C31 C32 C33 165.9(17) . . ?
C33 C32 Cu2 128.3(11) . . ?
C34 C33 C32 120.2(12) . . ?
C38 C33 C32 122.1(12) . . ?
C38 C33 C34 117.4(11) . . ?
C35 C34 C33 122.4(15) . . ?
C34 C35 C36 118.5(16) . . ?
F3 C36 C37 118.3(14) . . ?
C35 C36 F3 119.2(14) . . ?
C35 C36 C37 122.4(14) . . ?
C36 C37 C38 119.1(14) . . ?
C37 C38 C33 119.7(13) . . ?
Cu4 C41 Pt2 92.0(5) . . ?
C42 C41 Pt2 173.3(11) . . ?
C42 C41 Cu4 81.5(8) . . ?
C41 C42 Cu4 64.5(8) . . ?
C41 C42 C43 170.3(13) . . ?
C43 C42 Cu4 125.2(9) . . ?
C44 C43 C42 120.3(12) . . ?
C48 C43 C42 121.7(12) . . ?
C48 C43 C44 118.0(12) . . ?
C45 C44 C43 121.3(14) . . ?
C44 C45 C46 117.8(15) . . ?
C45 C46 F4 118.9(14) . . ?
C47 C46 F4 117.9(14) . . ?
C47 C46 C45 123.1(14) . . ?
C46 C47 C48 118.9(14) . . ?
C47 C48 C43 120.8(14) . . ?
C116 C111 P1 121.7(5) . . ?
C116 C111 C112 120.0 . . ?
C112 C111 P1 118.3(5) . . ?
C111 C116 C115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C122 C121 P1 120.7(11) . . ?
C126 C121 P1 122.2(11) . . ?
C126 C121 C122 116.9(14) . . ?
C123 C122 C121 124.2(15) . . ?
C122 C123 C124 119.4(16) . . ?
C123 C124 C125 118.1(15) . . ?
C126 C125 C124 118.5(15) . . ?
C121 C126 C125 122.8(15) . . ?
N1 C131 P1 114.4(9) . . ?
N1 C131 C132 123.2(13) . . ?
C132 C131 P1 122.4(12) . . ?
C131 C132 C133 117.9(15) . . ?
C134 C133 C132 119.3(14) . . ?
C133 C134 C135 119.4(15) . . ?
N1 C135 C134 122.8(14) . . ?
C212 C211 P2 122.2(12) . . ?
C216 C211 P2 123.7(12) . . ?
C216 C211 C212 113.5(14) . . ?
C213 C212 C211 122.4(16) . . ?
C212 C213 C214 119.0(17) . . ?
C215 C214 C213 121.8(16) . . ?
C216 C215 C214 118.4(15) . . ?
C215 C216 C211 124.9(16) . . ?
C222 C221 P2 119.6(10) . . ?
C222 C221 C226 117.2(12) . . ?
C226 C221 P2 123.0(10) . . ?
C221 C222 C223 121.6(14) . . ?
C224 C223 C222 120.1(15) . . ?
C225 C224 C223 117.8(14) . . ?
C226 C225 C224 121.6(15) . . ?
C225 C226 C221 121.7(14) . . ?
N2 C231 P2 115.0(9) . . ?
N2 C231 C232 119.1(12) . . ?
C232 C231 P2 125.9(12) . . ?
C233 C232 C231 121.9(14) . . ?
C234 C233 C232 119.0(13) . . ?
C233 C234 C235 118.0(14) . . ?
N2 C235 C234 123.8(14) . . ?
C312 C311 P3 121.9(11) . . ?
C316 C311 P3 118.1(11) . . ?
C316 C311 C312 120.0(13) . . ?
C311 C312 C313 118.6(16) . . ?
C314 C313 C312 120.8(17) . . ?
C313 C314 C315 121.6(15) . . ?
C314 C315 C316 117.5(15) . . ?
C311 C316 C315 121.3(14) . . ?
C322 C321 P3 120.1(14) . . ?
C326 C321 P3 119.2(13) . . ?
C326 C321 C322 120.5(16) . . ?
C321 C322 C323 117.3(19) . . ?
C324 C323 C322 121.1(19) . . ?
C323 C324 C325 121.9(19) . . ?
C324 C325 C326 119.9(19) . . ?
C321 C326 C325 119.3(18) . . ?
N3 C331 P3 114.4(10) . . ?
N3 C331 C332 125.4(15) . . ?
C332 C331 P3 120.2(14) . . ?
C331 C332 C333 117.2(16) . . ?
C334 C333 C332 117.1(13) . . ?
C335 C334 C333 119.6(15) . . ?
N3 C335 C334 124.1(15) . . ?
C412 C411 P4 116.4(10) . . ?
C416 C411 P4 124.5(11) . . ?
C416 C411 C412 119.1(12) . . ?
C413 C412 C411 120.2(13) . . ?
C414 C413 C412 121.3(15) . . ?
C413 C414 C415 119.6(15) . . ?
C414 C415 C416 120.5(15) . . ?
C411 C416 C415 119.3(15) . . ?
C422 C421 P4 117.2(13) . . ?
C426 C421 P4 125.5(15) . . ?
C426 C421 C422 117.4(18) . . ?
C423 C422 C421 119.6(19) . . ?
C422 C423 C424 120(2) . . ?
C425 C424 C423 118.3(19) . . ?
C424 C425 C426 121(2) . . ?
C421 C426 C425 124(2) . . ?
N4 C431 P4 114.0(9) . . ?
N4 C431 C432 124.7(13) . . ?
C432 C431 P4 121.2(12) . . ?
C431 C432 C433 116.2(16) . . ?
C434 C433 C432 119.2(15) . . ?
C435 C434 C433 117.7(15) . . ?
N4 C435 C434 126.2(16) . . ?
Cl1S C1S Cl2S 116(3) . . ?
Cl3S C2S Cl4S 113(3) . . ?
F5 P5 F6 178.3(10) . . ?
F5 P5 F8 92.6(11) . . ?
F5 P5 F10 84.5(10) . . ?
F6 P5 F8 88.8(8) . . ?
F6 P5 F10 96.7(10) . . ?
F7 P5 F5 87.3(11) . . ?
F7 P5 F6 91.2(9) . . ?
F7 P5 F8 178.8(12) . . ?
F7 P5 F9 90.0(11) . . ?
F7 P5 F10 104.0(13) . . ?
F9 P5 F5 94.9(11) . . ?
F9 P5 F6 84.2(10) . . ?
F9 P5 F8 88.9(11) . . ?
F9 P5 F10 166.0(13) . . ?
F10 P5 F8 77.1(10) . . ?
F11 P6 F12 179.2(11) . . ?
F11 P6 F13 89.1(8) . . ?
F11 P6 F14 89.0(10) . . ?
F11 P6 F15 91.5(10) . . ?
F11 P6 F16 95.3(11) . . ?
F13 P6 F12 90.9(7) . . ?
F13 P6 F14 178.1(11) . . ?
F13 P6 F16 92.1(9) . . ?
F14 P6 F12 91.0(10) . . ?
F14 P6 F16 88.2(10) . . ?
F15 P6 F12 89.3(9) . . ?
F15 P6 F13 86.4(9) . . ?
F15 P6 F14 93.6(11) . . ?
F15 P6 F16 172.9(10) . . ?
F16 P6 F12 83.8(9) . . ?
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 Cu1 2.7371(19) . ?
Pt1 Cu2 2.9135(19) . ?
Pt1 Cu3 2.7406(19) . ?
Pt1 Cu4 2.9373(19) . ?
Pt1 P1 2.338(3) . ?
Pt1 P2 2.342(3) . ?
Pt1 C11 2.009(15) . ?
Pt1 C21 1.983(13) . ?
Pt2 Cu1 2.7493(19) . ?
Pt2 Cu2 2.9019(19) . ?
Pt2 Cu3 2.7535(19) . ?
Pt2 Cu4 2.8985(19) . ?
Pt2 P3 2.339(3) . ?
Pt2 P4 2.328(3) . ?
Pt2 C31 2.005(11) . ?
Pt2 C41 2.020(11) . ?
Cu1 Cu2 2.592(2) . ?
Cu1 Cu4 2.583(2) . ?
Cu1 N1 2.063(10) . ?
Cu1 N4 2.055(10) . ?
Cu2 Cu3 2.592(2) . ?
Cu2 C11 1.958(15) . ?
Cu2 C12 2.170(13) . ?
Cu2 C31 2.009(16) . ?
Cu2 C32 2.167(17) . ?
Cu3 Cu4 2.581(2) . ?
Cu3 N2 2.049(12) . ?
Cu3 N3 2.064(11) . ?
Cu4 C21 2.014(13) . ?
Cu4 C22 2.171(14) . ?
Cu4 C41 2.009(13) . ?
Cu4 C42 2.202(13) . ?
P1 C111 1.833(7) . ?
P1 C121 1.822(15) . ?
P1 C131 1.851(14) . ?
P2 C211 1.791(16) . ?
P2 C221 1.822(12) . ?
P2 C231 1.830(14) . ?
P3 C311 1.812(13) . ?
P3 C321 1.859(16) . ?
P3 C331 1.866(16) . ?
P4 C411 1.818(12) . ?
P4 C421 1.815(18) . ?
P4 C431 1.871(13) . ?
F1 C16 1.41(2) . ?
F2 C26 1.352(19) . ?
F3 C36 1.370(16) . ?
F4 C46 1.389(17) . ?
N1 C131 1.342(17) . ?
N1 C135 1.340(17) . ?
N2 C231 1.374(19) . ?
N2 C235 1.343(17) . ?
N3 C331 1.31(2) . ?
N3 C335 1.348(17) . ?
N4 C431 1.321(18) . ?
N4 C435 1.327(19) . ?
C11 C12 1.239(19) . ?
C12 C13 1.453(19) . ?
C13 C14 1.35(2) . ?
C13 C18 1.40(2) . ?
C14 C15 1.43(3) . ?
C15 C16 1.38(3) . ?
C16 C17 1.31(3) . ?
C17 C18 1.40(2) . ?
C21 C22 1.244(18) . ?
C22 C23 1.460(18) . ?
C23 C24 1.37(2) . ?
C23 C28 1.39(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.43(3) . ?
C26 C27 1.29(3) . ?
C27 C28 1.36(2) . ?
C31 C32 1.241(18) . ?
C32 C33 1.434(18) . ?
C33 C34 1.415(19) . ?
C33 C38 1.40(2) . ?
C34 C35 1.34(2) . ?
C35 C36 1.36(2) . ?
C36 C37 1.38(2) . ?
C37 C38 1.38(2) . ?
C41 C42 1.246(17) . ?
C42 C43 1.413(18) . ?
C43 C44 1.394(18) . ?
C43 C48 1.39(2) . ?
C44 C45 1.37(2) . ?
C45 C46 1.37(2) . ?
C46 C47 1.35(2) . ?
C47 C48 1.37(2) . ?
C111 C116 1.3900 . ?
C111 C112 1.3900 . ?
C116 C115 1.3900 . ?
C115 C114 1.3900 . ?
C114 C113 1.3900 . ?
C113 C112 1.3900 . ?
C121 C122 1.37(2) . ?
C121 C126 1.36(2) . ?
C122 C123 1.36(2) . ?
C123 C124 1.39(2) . ?
C124 C125 1.44(2) . ?
C125 C126 1.38(2) . ?
C131 C132 1.367(18) . ?
C132 C133 1.40(2) . ?
C133 C134 1.35(2) . ?
C134 C135 1.373(19) . ?
C211 C212 1.44(2) . ?
C211 C216 1.41(2) . ?
C212 C213 1.37(2) . ?
C213 C214 1.38(2) . ?
C214 C215 1.36(2) . ?
C215 C216 1.35(2) . ?
C221 C222 1.33(2) . ?
C221 C226 1.393(19) . ?
C222 C223 1.421(19) . ?
C223 C224 1.37(2) . ?
C224 C225 1.36(2) . ?
C225 C226 1.36(2) . ?
C231 C232 1.383(19) . ?
C232 C233 1.37(2) . ?
C233 C234 1.36(2) . ?
C234 C235 1.384(19) . ?
C311 C312 1.37(2) . ?
C311 C316 1.36(2) . ?
C312 C313 1.42(2) . ?
C313 C314 1.34(3) . ?
C314 C315 1.37(2) . ?
C315 C316 1.42(2) . ?
C321 C322 1.36(2) . ?
C321 C326 1.34(2) . ?
C322 C323 1.41(3) . ?
C323 C324 1.29(3) . ?
C324 C325 1.30(3) . ?
C325 C326 1.39(2) . ?
C331 C332 1.37(2) . ?
C332 C333 1.44(2) . ?
C333 C334 1.37(2) . ?
C334 C335 1.36(2) . ?
C411 C412 1.41(2) . ?
C411 C416 1.36(2) . ?
C412 C413 1.359(19) . ?
C413 C414 1.36(2) . ?
C414 C415 1.36(3) . ?
C415 C416 1.42(2) . ?
C421 C422 1.40(3) . ?
C421 C426 1.34(2) . ?
C422 C423 1.36(3) . ?
C423 C424 1.43(3) . ?
C424 C425 1.32(3) . ?
C425 C426 1.35(3) . ?
C431 C432 1.40(2) . ?
C432 C433 1.42(2) . ?
C433 C434 1.37(2) . ?
C434 C435 1.36(2) . ?
Cl1S C1S 1.60(4) . ?
Cl2S C1S 1.79(4) . ?
Cl3S C2S 1.68(4) . ?
Cl4S C2S 1.72(5) . ?
P5 F5 1.536(14) . ?
P5 F6 1.545(13) . ?
P5 F7 1.51(2) . ?
P5 F8 1.65(2) . ?
P5 F9 1.522(18) . ?
P5 F10 1.55(2) . ?
P6 F11 1.494(19) . ?
P6 F12 1.612(17) . ?
P6 F13 1.567(12) . ?
P6 F14 1.575(14) . ?
P6 F15 1.538(16) . ?
P6 F16 1.579(17) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 379.3 0.0 ?
2 0.000 0.500 0.000 379.3 0.0 ?
3 0.229 0.141 0.733 18.1 0.0 ?
4 0.229 0.359 0.233 18.1 0.0 ?
5 0.500 0.000 1.000 364.6 0.0 ?
6 0.500 0.500 0.500 364.6 0.0 ?
7 0.459 0.111 0.639 7.2 0.6 ?
8 0.459 0.389 0.139 7.2 0.6 ?
9 0.541 0.611 0.861 7.2 0.6 ?
10 0.541 0.889 0.361 7.2 0.6 ?
11 0.771 0.641 0.767 18.1 0.0 ?
12 0.771 0.859 0.267 18.1 0.0 ?