# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200803-bhd-sx-y2067-2
_database_code_depnum_ccdc_archive 'CCDC 2047596'
loop_
_audit_author_name
_audit_author_address
'Xia Suo'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.24020(10)
_cell_length_b                   11.43860(10)
_cell_length_c                   15.9130(2)
_cell_angle_alpha                92.1960(10)
_cell_angle_beta                 98.4840(10)
_cell_angle_gamma                93.7410(10)
_cell_volume                     1837.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.21085(2) 0.33102(2) 0.63999(2)
P2 P 0.34795(6) 0.25259(6) 0.84630(4)
S2 S 0.37504(7) 0.36600(7) 0.75408(5)
P1 P 0.07166(7) 0.20993(7) 0.81216(5)
S1 S 0.09184(8) 0.16519(8) 0.69150(5)
N3 N 0.2061(2) 0.2416(2) 0.87615(15)
N1 N 0.0818(3) 0.3206(2) 0.52714(16)
C31 C 0.4638(3) 0.3052(2) 0.93873(18)
C10 C 0.2930(3) 0.4646(3) 0.58090(18)
N2 N 0.6325(3) 0.6919(3) 0.6687(2)
C36 C 0.4201(3) 0.3469(3) 1.01217(19)
H36 H 0.3300 0.3466 1.0148
C7 C 0.2233(3) 0.4823(3) 0.50032(19)
C37 C 0.4013(3) 0.1093(3) 0.8207(2)
C6 C 0.1080(3) 0.4015(3) 0.47039(19)
C11 C 0.4053(3) 0.5402(3) 0.60921(19)
H11 H 0.4534 0.5305 0.6625
C25 C -0.0310(3) 0.3331(3) 0.8176(2)
C35 C 0.5117(3) 0.3890(3) 1.0816(2)
H35 H 0.4827 0.4165 1.1309
C12 C 0.4478(3) 0.6299(3) 0.5601(2)
C19 C -0.0157(3) 0.0855(3) 0.8512(2)
C13 C 0.5681(3) 0.7090(3) 0.5914(2)
C34 C 0.6447(4) 0.3902(3) 1.0779(2)
H34 H 0.7054 0.4189 1.1246
C32 C 0.5988(3) 0.3060(3) 0.9357(2)
H32 H 0.6287 0.2775 0.8870
C5 C 0.0305(3) 0.4021(3) 0.3917(2)
H5 H 0.0487 0.4595 0.3544
C33 C 0.6887(3) 0.3491(3) 1.0053(2)
H33 H 0.7790 0.3504 1.0030
C3 C -0.0743(3) 0.3185(3) 0.3674(2)
C42 C 0.4012(4) 0.0263(3) 0.8824(3)
H42 H 0.3767 0.0472 0.9346
C14 C 0.6109(4) 0.7982(3) 0.5425(3)
H14 H 0.5651 0.8076 0.4884
C8 C 0.2638(4) 0.5704(4) 0.4518(2)
H8 H 0.2158 0.5809 0.3986
C9 C 0.3748(4) 0.6433(4) 0.4810(2)
H9 H 0.4012 0.7024 0.4473
C1 C -0.0203(4) 0.2403(4) 0.5038(2)
H1 H -0.0394 0.1849 0.5424
C15 C 0.7210(4) 0.8734(4) 0.5734(3)
C2 C -0.0978(4) 0.2369(4) 0.4250(2)
H2 H -0.1664 0.1789 0.4110
C26 C -0.1533(4) 0.3338(5) 0.7660(3)
H26 H -0.1833 0.2720 0.7268
C20 C 0.0399(4) -0.0206(4) 0.8514(3)
H20 H 0.1168 -0.0285 0.8277
C4 C -0.1575(4) 0.3195(4) 0.2816(2)
H4A H -0.2448 0.2853 0.2844
H4B H -0.1181 0.2750 0.2408
H4C H -0.1630 0.3989 0.2646
C41 C 0.4367(4) -0.0861(3) 0.8681(3)
H41 H 0.4361 -0.1399 0.9104
C17 C 0.7852(4) 0.8555(4) 0.6525(3)
H17 H 0.8590 0.9039 0.6761
C38 C 0.4392(5) 0.0773(4) 0.7437(3)
H38 H 0.4414 0.1310 0.7015
C18 C 0.7394(4) 0.7649(4) 0.6970(3)
H18 H 0.7856 0.7533 0.7505
C30 C 0.0105(4) 0.4270(4) 0.8752(3)
H30 H 0.0917 0.4273 0.9102
C24 C -0.1324(4) 0.0946(5) 0.8841(3)
H24 H -0.1721 0.1655 0.8838
C22 C -0.1326(7) -0.1057(6) 0.9201(3)
H22 H -0.1711 -0.1694 0.9444
C27 C -0.2308(5) 0.4295(7) 0.7741(3)
H27 H -0.3126 0.4309 0.7400
C40 C 0.4722(5) -0.1177(4) 0.7926(4)
H40 H 0.4952 -0.1938 0.7827
C28 C -0.1875(6) 0.5201(6) 0.8314(4)
H28 H -0.2402 0.5824 0.8366
C39 C 0.4747(6) -0.0382(5) 0.7305(3)
H39 H 0.5000 -0.0608 0.6789
C23 C -0.1898(6) -0.0023(7) 0.9176(4)
H23 H -0.2691 0.0036 0.9388
C29 C -0.0680(5) 0.5202(4) 0.8810(4)
H29 H -0.0384 0.5833 0.9192
C21 C -0.0186(6) -0.1161(5) 0.8869(4)
H21 H 0.0204 -0.1873 0.8879
C16 C 0.7655(6) 0.9703(5) 0.5200(4)
H16A H 0.7544 0.9426 0.4615
H16B H 0.8570 0.9938 0.5393
H16C H 0.7132 1.0361 0.5254

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 2047599'
loop_
_audit_author_name
_audit_author_address
'Xia Suo'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   13.8090(18)
_cell_length_b                   15.899(2)
_cell_length_c                   16.093(2)
_cell_angle_alpha                72.506(2)
_cell_angle_beta                 83.851(2)
_cell_angle_gamma                68.765(2)
_cell_volume                     3140.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.51425(3) 0.27659(2) 0.41953(2)
Pt2 Pt 0.30523(3) 0.22846(2) 0.07723(2)
S1 S 0.59592(18) 0.32943(15) 0.49842(14)
S2 S 0.43079(18) 0.19184(16) 0.53589(14)
S3 S 0.28287(18) 0.21742(16) -0.05642(13)
S4 S 0.19455(19) 0.14738(16) 0.15783(14)
P1 P 0.54704(18) 0.29784(16) 0.62503(14)
P2 P 0.54094(18) 0.12528(16) 0.62976(14)
P3 P 0.05676(19) 0.21248(16) 0.09517(14)
P4 P 0.16310(19) 0.16814(16) -0.05239(14)
N1 N 0.5691(5) 0.1911(4) 0.6752(4)
N2 N 0.4420(5) 0.2483(4) 0.3323(4)
N3 N 0.3499(5) 0.2368(5) 0.1906(4)
N4 N 0.0585(5) 0.2122(5) -0.0047(4)
C1 C 0.6583(6) 0.0519(6) 0.5897(5)
C2 C 0.6558(7) 0.0146(6) 0.5218(6)
H2 H 0.5928 0.0297 0.4953
C3 C 0.7452(8) -0.0443(7) 0.4935(6)
H3 H 0.7429 -0.0666 0.4468
C4 C 0.8382(7) -0.0697(7) 0.5353(6)
H4 H 0.8989 -0.1098 0.5172
C5 C 0.8408(8) -0.0350(7) 0.6045(7)
H5 H 0.9033 -0.0528 0.6331
C6 C 0.7530(7) 0.0245(7) 0.6306(6)
H6 H 0.7562 0.0474 0.6767
C7 C 0.4934(7) 0.0456(6) 0.7141(5)
C8 C 0.4440(7) -0.0065(6) 0.6927(6)
H8 H 0.4369 -0.0022 0.6346
C9 C 0.4054(7) -0.0649(6) 0.7574(6)
H9 H 0.3703 -0.0981 0.7419
C10 C 0.4168(7) -0.0759(6) 0.8446(6)
H10 H 0.3897 -0.1154 0.8876
C11 C 0.4701(7) -0.0262(6) 0.8659(6)
H11 H 0.4804 -0.0338 0.9243
C12 C 0.5087(7) 0.0351(6) 0.8018(5)
H12 H 0.5438 0.0684 0.8171
C13 C 0.6216(7) 0.3396(6) 0.6807(5)
C14 C 0.7028(7) 0.2753(6) 0.7326(6)
H14 H 0.7182 0.2112 0.7422
C15 C 0.7622(7) 0.3084(6) 0.7711(6)
H15 H 0.8181 0.2654 0.8065
C16 C 0.7399(7) 0.4036(6) 0.7577(6)
H16 H 0.7816 0.4244 0.7824
C17 C 0.6561(7) 0.4667(7) 0.7081(6)
H17 H 0.6388 0.5308 0.6998
C18 C 0.5968(7) 0.4337(6) 0.6700(5)
H18 H 0.5391 0.4764 0.6366
C19 C 0.4108(7) 0.3676(6) 0.6308(5)
C20 C 0.3538(7) 0.3385(6) 0.7045(5)
H20 H 0.3856 0.2846 0.7490
C21 C 0.2494(8) 0.3912(6) 0.7104(6)
H21 H 0.2111 0.3721 0.7588
C22 C 0.2030(7) 0.4706(7) 0.6458(6)
H22 H 0.1332 0.5052 0.6511
C23 C 0.2571(7) 0.5013(6) 0.5720(5)
H23 H 0.2251 0.5561 0.5286
C24 C 0.3604(7) 0.4473(6) 0.5657(6)
H24 H 0.3972 0.4654 0.5158
C25 C 0.3271(7) 0.2014(6) 0.2737(5)
H25 H 0.2785 0.1715 0.2851
C26 C 0.3713(7) 0.2069(6) 0.3423(5)
H26 H 0.3515 0.1809 0.3983
C27 C 0.4667(7) 0.2870(6) 0.2458(5)
C28 C 0.5413(6) 0.3321(6) 0.2345(5)
C29 C 0.5770(7) 0.3382(6) 0.3087(5)
C30 C 0.6523(7) 0.3828(6) 0.2968(5)
H30 H 0.6785 0.3887 0.3449
C31 C 0.6867(7) 0.4174(6) 0.2136(6)
H31 H 0.7358 0.4465 0.2063
C32 C 0.6478(7) 0.4089(6) 0.1397(6)
H32 H 0.6726 0.4321 0.0848
C33 C 0.5742(6) 0.3673(6) 0.1468(5)
C34 C 0.5287(7) 0.3560(6) 0.0733(5)
C35 C 0.5584(7) 0.3842(6) -0.0122(5)
H35 H 0.6096 0.4113 -0.0259
C36 C 0.5113(7) 0.3719(6) -0.0780(5)
H36 H 0.5304 0.3931 -0.1356
C37 C 0.4379(7) 0.3296(6) -0.0606(5)
H37 H 0.4086 0.3232 -0.1068
C38 C 0.4053(7) 0.2955(6) 0.0247(5)
C39 C 0.4533(7) 0.3132(6) 0.0902(5)
C40 C 0.4230(7) 0.2778(6) 0.1776(5)
C41 C -0.0033(7) 0.3316(6) 0.1000(6)
C42 C -0.0774(7) 0.3952(6) 0.0364(6)
H42 H -0.0950 0.3749 -0.0064
C43 C -0.1252(8) 0.4897(7) 0.0371(7)
H43 H -0.1733 0.5322 -0.0057
C44 C -0.0996(9) 0.5190(7) 0.1029(7)
H44 H -0.1320 0.5810 0.1046
C45 C -0.0251(10) 0.4554(7) 0.1665(7)
H45 H -0.0071 0.4748 0.2098
C46 C 0.0198(8) 0.3651(7) 0.1634(6)
H46 H 0.0687 0.3233 0.2059
C47 C -0.0207(6) 0.1457(6) 0.1601(5)
C48 C -0.1137(8) 0.1898(7) 0.1984(6)
H48 H -0.1387 0.2547 0.1886
C49 C -0.1685(8) 0.1348(7) 0.2518(7)
H49 H -0.2304 0.1632 0.2776
C50 C -0.1300(8) 0.0377(7) 0.2662(7)
H50 H -0.1660 0.0013 0.3024
C51 C -0.0405(7) -0.0044(7) 0.2279(5)
H51 H -0.0160 -0.0692 0.2372
C52 C 0.0147(7) 0.0492(6) 0.1749(6)
H52 H 0.0762 0.0199 0.1491
C53 C 0.1338(7) 0.1950(6) -0.1652(5)
C54 C 0.0363(7) 0.2524(7) -0.2020(6)
H54 H -0.0167 0.2770 -0.1659
C55 C 0.0151(8) 0.2741(7) -0.2884(6)
H55 H -0.0513 0.3105 -0.3106
C56 C 0.0957(7) 0.2399(7) -0.3414(6)
H56 H 0.0831 0.2536 -0.4005
C57 C 0.1901(7) 0.1882(6) -0.3105(5)
H57 H 0.2435 0.1691 -0.3486
C58 C 0.2110(8) 0.1621(6) -0.2224(6)
H58 H 0.2770 0.1223 -0.2014
C59 C 0.2099(6) 0.0403(6) -0.0158(5)
C60 C 0.1479(7) -0.0033(6) -0.0331(5)
H60 H 0.0856 0.0327 -0.0630
C61 C 0.1773(8) -0.1011(6) -0.0062(6)
H61 H 0.1358 -0.1302 -0.0192
C62 C 0.2689(8) -0.1545(7) 0.0401(6)
H62 H 0.2902 -0.2198 0.0582
C63 C 0.3277(8) -0.1082(6) 0.0585(6)
H63 H 0.3892 -0.1431 0.0897
C64 C 0.2972(8) -0.0119(6) 0.0318(5)
H64 H 0.3371 0.0176 0.0467

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200724sx_010_0m
_database_code_depnum_ccdc_archive 'CCDC 2047598'
loop_
_audit_author_name
_audit_author_address
'Xia Suo'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.7717(4)
_cell_length_b                   22.6778(7)
_cell_length_c                   15.4864(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.086(2)
_cell_angle_gamma                90
_cell_volume                     4451.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.63463(2) 0.55326(2) 0.41838(2)
S1 S 0.60508(6) 0.60958(4) 0.28333(5)
S2 S 0.68680(6) 0.63746(4) 0.49334(5)
P1 P 0.75111(7) 0.63757(4) 0.26573(5)
P2 P 0.82418(6) 0.66009(4) 0.44849(5)
N1 N 0.5788(2) 0.47459(12) 0.36664(17)
N2 N 0.8237(2) 0.66496(13) 0.34655(17)
N3 N 0.7117(3) 0.47074(14) 0.83778(19)
C1 C 0.5371(3) 0.46590(16) 0.2836(2)
H1 H 0.534518 0.498160 0.244269
C2 C 0.4981(3) 0.41235(16) 0.2532(2)
H2 H 0.470555 0.408124 0.193720
C3 C 0.5393(3) 0.37343(15) 0.3961(2)
H3 H 0.539982 0.341936 0.436571
C4 C 0.5787(2) 0.42838(15) 0.4239(2)
C5 C 0.6205(2) 0.44413(14) 0.5135(2)
C6 C 0.6280(3) 0.40498(15) 0.5831(2)
H6 H 0.608016 0.364954 0.573385
C7 C 0.6645(3) 0.42382(15) 0.6668(2)
H7 H 0.669263 0.396751 0.713948
C8 C 0.6940(2) 0.48244(15) 0.6816(2)
C9 C 0.6857(2) 0.52114(15) 0.6108(2)
H9 H 0.705000 0.561213 0.621056
C10 C 0.6505(2) 0.50376(14) 0.5260(2)
C11 C 0.7311(3) 0.50479(15) 0.7708(2)
C12 C 0.7825(3) 0.55885(15) 0.7834(2)
H12 H 0.796412 0.581345 0.734365
C13 C 0.8136(3) 0.58040(16) 0.8666(2)
C14 C 0.7927(3) 0.54503(18) 0.9357(2)
H14 H 0.811824 0.557475 0.994048
C15 C 0.7438(4) 0.49149(19) 0.9177(2)
H15 H 0.731783 0.467429 0.965748
C16 C 0.8699(3) 0.63746(16) 0.8795(2)
C17 C 0.9443(3) 0.64654(19) 0.9516(2)
H17 H 0.957957 0.616405 0.994141
C18 C 0.9985(4) 0.6995(2) 0.9616(3)
H18 H 1.048283 0.705586 1.011696
C19 C 0.9818(3) 0.7432(2) 0.9008(3)
H19 H 1.021730 0.778642 0.907294
C20 C 0.9066(4) 0.73545(19) 0.8300(3)
H20 H 0.892961 0.766121 0.788312
C21 C 0.8510(3) 0.68317(18) 0.8193(3)
H21 H 0.799126 0.678287 0.770336
C22 C 0.4566(3) 0.30645(16) 0.2768(2)
C23 C 0.4744(3) 0.28680(17) 0.1946(2)
H23 H 0.515419 0.309927 0.160197
C24 C 0.4322(3) 0.23362(18) 0.1629(3)
H24 H 0.445258 0.220379 0.106963
C25 C 0.3718(3) 0.19976(17) 0.2114(3)
H25 H 0.341759 0.163842 0.188518
C26 C 0.3550(3) 0.21835(17) 0.2936(3)
H26 H 0.314525 0.194816 0.327873
C27 C 0.3975(3) 0.27147(17) 0.3260(2)
H27 H 0.385853 0.283978 0.382568
C28 C 0.8236(3) 0.57896(18) 0.2190(2)
C29 C 0.9252(3) 0.5910(2) 0.1994(2)
H29 H 0.955042 0.629031 0.210495
C30 C 0.9825(4) 0.5471(3) 0.1636(3)
H30 H 1.052361 0.554949 0.151566
C31 C 0.9391(4) 0.4928(3) 0.1456(3)
H31 H 0.978312 0.463433 0.119986
C32 C 0.8383(4) 0.4802(2) 0.1645(3)
H32 H 0.808793 0.442151 0.152786
C33 C 0.7805(4) 0.52379(19) 0.2007(3)
H33 H 0.710933 0.515546 0.212905
C34 C 0.7376(3) 0.69521(18) 0.1837(2)
C35 C 0.7323(4) 0.7530(2) 0.2088(3)
H35 H 0.735682 0.762333 0.268938
C36 C 0.7219(5) 0.7981(2) 0.1477(4)
H36 H 0.717079 0.837894 0.166135
C37 C 0.7187(4) 0.7855(3) 0.0617(4)
H37 H 0.711821 0.816377 0.019915
C38 C 0.7253(5) 0.7287(3) 0.0357(3)
H38 H 0.724287 0.719995 -0.024369
C39 C 0.7337(5) 0.6830(2) 0.0965(3)
H39 H 0.736653 0.643253 0.077417
C40 C 0.8506(3) 0.73196(15) 0.4971(2)
C41 C 0.9315(3) 0.74270(18) 0.5630(3)
H41 H 0.980597 0.712340 0.581091
C42 C 0.9416(4) 0.7975(2) 0.6028(3)
H42 H 0.997584 0.804439 0.647961
C43 C 0.8717(4) 0.8415(2) 0.5776(3)
H43 H 0.878605 0.878864 0.605425
C44 C 0.7911(4) 0.8315(2) 0.5117(4)
H44 H 0.742596 0.862133 0.493783
C45 C 0.7804(3) 0.77725(18) 0.4717(3)
H45 H 0.724483 0.770767 0.426247
C46 C 0.9312(2) 0.61325(15) 0.4933(2)
C47 C 0.9412(3) 0.59589(17) 0.5803(2)
H47 H 0.889051 0.606964 0.616007
C48 C 1.0271(3) 0.56248(19) 0.6145(3)
H48 H 1.033385 0.550441 0.673706
C49 C 1.1033(3) 0.54658(17) 0.5638(3)
H49 H 1.162862 0.524482 0.588186
C50 C 1.0933(3) 0.56263(17) 0.4775(3)
H50 H 1.145085 0.550714 0.441999
C51 C 1.0077(3) 0.59626(16) 0.4423(2)
H51 H 1.001530 0.607672 0.382907
C52 C 0.4988(3) 0.36417(16) 0.3092(2)

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200903-bhd-sx-002
_database_code_depnum_ccdc_archive 'CCDC 2047600'
loop_
_audit_author_name
_audit_author_address
'Xia Suo'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2ya'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 1/2+x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,-y,z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   20.0870(2)
_cell_length_b                   20.26000(10)
_cell_length_c                   16.73030(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2220(10)
_cell_angle_gamma                90.00
_cell_volume                     6808.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.333149(6) 0.545263(6) 0.185890(8)
S6 S 0.42066(5) 0.53918(4) 0.27529(6)
S7 S 0.31151(4) 0.42962(4) 0.17294(6)
P3 P 0.46023(4) 0.44707(4) 0.27466(5)
P5 P 0.39897(4) 0.38612(4) 0.14396(5)
N2 N 0.25152(14) 0.56830(15) 0.11811(18)
N12 N 0.46459(13) 0.41163(13) 0.18985(16)
N13 N 0.13983(16) 0.61796(17) 0.0368(2)
C1 C 0.28703(17) 0.67647(16) 0.1514(2)
C2 C 0.33983(16) 0.64535(18) 0.19105(19)
C3 C 0.3863(2) 0.68557(19) 0.2255(2)
H3 H 0.4228 0.6671 0.2514
C4 C 0.3795(2) 0.7537(2) 0.2224(3)
H4 H 0.4118 0.7797 0.2470
C5 C 0.3280(2) 0.78400(19) 0.1851(2)
H5 H 0.3248 0.8298 0.1842
C6 C 0.27954(19) 0.74500(16) 0.1478(2)
C7 C 0.2221(2) 0.77332(18) 0.1061(2)
C8 C 0.2118(3) 0.8414(2) 0.1015(3)
H8 H 0.2423 0.8697 0.1254
C9 C 0.1578(3) 0.8673(3) 0.0625(3)
H9 H 0.1517 0.9128 0.0607
C10 C 0.1119(3) 0.8253(3) 0.0252(3)
H10 H 0.0754 0.8429 -0.0018
C11 C 0.1204(2) 0.7588(3) 0.0284(3)
H11 H 0.0896 0.7313 0.0034
C12 C 0.17495(19) 0.7309(2) 0.0687(2)
C13 C 0.18423(17) 0.65997(18) 0.0723(2)
C14 C 0.1528(2) 0.55372(19) 0.0417(3)
H14 H 0.1234 0.5246 0.0171
C15 C 0.20763(18) 0.52758(19) 0.0811(2)
H15 H 0.2143 0.4822 0.0823
C16 C 0.23962(17) 0.63473(16) 0.1129(2)
C17 C 0.54338(18) 0.46039(14) 0.3117(2)
C18 C 0.5509(2) 0.4831(2) 0.3903(2)
H18 H 0.5136 0.4879 0.4225
C19 C 0.6127(2) 0.4982(2) 0.4201(3)
H19 H 0.6173 0.5135 0.4722
C20 C 0.6678(2) 0.4906(2) 0.3725(3)
H20 H 0.7098 0.5006 0.3927
C21 C 0.6612(2) 0.4685(2) 0.2964(3)
H21 H 0.6988 0.4636 0.2647
C22 C 0.5983(2) 0.45291(16) 0.2648(3)
H22 H 0.5941 0.4377 0.2126
C23 C 0.41574(16) 0.39279(15) 0.03840(19)
C24 C 0.4771(2) 0.4114(2) 0.0114(2)
H24 H 0.5103 0.4224 0.0479
C25 C 0.4904(2) 0.4142(3) -0.0693(2)
H25 H 0.5324 0.4269 -0.0869
C26 C 0.4417(2) 0.3982(2) -0.1238(2)
H26 H 0.4505 0.4006 -0.1783
C27 C 0.3803(2) 0.3788(2) -0.0978(2)
H27 H 0.3476 0.3672 -0.1348
C28 C 0.36634(19) 0.37615(18) -0.0170(2)
H28 H 0.3243 0.3634 0.0004
C29 C 0.42107(18) 0.39463(17) 0.34858(19)
C30 C 0.3593(2) 0.4088(2) 0.3788(3)
H30 H 0.3375 0.4474 0.3637
C31 C 0.3294(3) 0.3658(3) 0.4316(4)
H31 H 0.2873 0.3751 0.4516
C32 C 0.3621(4) 0.3086(3) 0.4548(3)
H32 H 0.3424 0.2798 0.4909
C33 C 0.4220(4) 0.2952(3) 0.4249(4)
H33 H 0.4436 0.2566 0.4403
C34 C 0.4530(2) 0.3372(2) 0.3714(3)
H34 H 0.4948 0.3269 0.3510
C35 C 0.38879(18) 0.29820(16) 0.15893(19)
C36 C 0.3282(2) 0.2685(2) 0.1761(3)
H36 H 0.2898 0.2939 0.1809
C37 C 0.3254(3) 0.2005(3) 0.1861(3)
H37 H 0.2850 0.1806 0.1984
C38 C 0.3807(3) 0.1626(2) 0.1782(3)
H38 H 0.3779 0.1172 0.1854
C39 C 0.4402(3) 0.1908(2) 0.1597(3)
H39 H 0.4778 0.1646 0.1532
C40 C 0.4448(2) 0.25817(19) 0.1506(3)
H40 H 0.4857 0.2772 0.1387

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200724sx_011_0m
_database_code_depnum_ccdc_archive 'CCDC 2048322'
loop_
_audit_author_name
_audit_author_address
'Xia Suo'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H60 N4 P4 Pt2 S4'
_chemical_formula_sum            'C76 H60 N4 P4 Pt2 S4'
_chemical_formula_weight         1671.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.2459 5.8220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7478(7)
_cell_length_b                   13.3264(10)
_cell_length_c                   30.872(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.353(4)
_cell_angle_gamma                90
_cell_volume                     3977.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      41.990
_cell_measurement_theta_min      3.147
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    5.947
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1480 before and 0.1087 after correction. The Ratio of minimum to maximum transmission is 0.5808. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34418
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.506
_diffrn_reflns_theta_min         3.146
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4498
_reflns_number_total             7527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.918
_refine_diff_density_min         -3.067
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7527
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+17.5920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C33 \\sim C38 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim C39 \\sim C44:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C33(0.5) C38(0.5) H38(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5)
 C35(0.5) H35(0.5) C34(0.5) H34(0.5) C39(0.5) C44(0.5) H44(0.5) C43(0.5)
 H43(0.5) C42(0.5) H42(0.5) C41(0.5) H41(0.5) C40(0.5) H40(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C38(H38), C37(H37), C36(H36), C35(H35), C34(H34), C44(H44), C43(H43), C42(H42),
  C41(H41), C40(H40)
5.c Fitted hexagon refined as free rotating group:
 C33(C38,C37,C36,C35,C34), C39(C44,C43,C42,C41,C40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20809(6) 0.48889(4) 0.59881(2) 0.0598(3) Uani 1 1 d . . . . .
S1 S 0.2559(5) 0.6559(3) 0.59874(12) 0.0900(13) Uani 1 1 d . . . . .
S2 S 0.3477(4) 0.4463(3) 0.66617(10) 0.0701(10) Uani 1 1 d . . . . .
P1 P 0.4276(4) 0.6930(3) 0.63861(10) 0.0647(9) Uani 1 1 d . . . . .
P2 P 0.3658(4) 0.5671(3) 0.70601(10) 0.0617(9) Uani 1 1 d . . . . .
N1 N 0.4375(11) 0.6636(9) 0.6887(3) 0.070(3) Uani 1 1 d . . . . .
N2 N 0.1312(12) 0.3406(8) 0.5910(3) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.0933(13) 0.5037(10) 0.5398(4) 0.055(3) Uani 1 1 d . . . . .
C2 C 0.0222(13) 0.4143(10) 0.5254(4) 0.059(3) Uani 1 1 d . . . . .
C3 C -0.0675(13) 0.4151(10) 0.4864(4) 0.055(3) Uani 1 1 d . . . . .
H3 H -0.113945 0.354414 0.477581 0.066 Uiso 1 1 calc R . . . .
C4 C 0.0451(14) 0.3261(11) 0.5545(4) 0.066(4) Uani 1 1 d . . . . .
C5 C -0.0089(14) 0.2336(10) 0.5440(4) 0.068(4) Uani 1 1 d . . . . .
H5 H -0.066078 0.222930 0.517103 0.082 Uiso 1 1 calc R . . . .
C6 C 0.0223(15) 0.1528(11) 0.5743(5) 0.070(4) Uani 1 1 d . . . . .
C7 C 0.1080(17) 0.1729(12) 0.6116(4) 0.085(5) Uani 1 1 d . . . . .
H7 H 0.130546 0.121951 0.632796 0.102 Uiso 1 1 calc R . . . .
C8 C 0.1630(16) 0.2703(11) 0.6183(4) 0.079(4) Uani 1 1 d . . . . .
H8 H 0.225276 0.283792 0.643910 0.095 Uiso 1 1 calc R . . . .
C9 C -0.0331(16) 0.0526(13) 0.5622(4) 0.071(4) Uani 1 1 d . U . . .
C10 C -0.1657(18) 0.0395(13) 0.5423(6) 0.083(4) Uani 1 1 d . U . . .
H10 H -0.218865 0.097967 0.534461 0.099 Uiso 1 1 calc R . . . .
C11 C -0.227(2) -0.0509(16) 0.5329(7) 0.115(7) Uani 1 1 d . . . . .
H11 H -0.319973 -0.055776 0.519525 0.138 Uiso 1 1 calc R . . . .
C12 C -0.145(3) -0.1383(15) 0.5442(5) 0.115(7) Uani 1 1 d . . . . .
H12 H -0.180335 -0.203848 0.537812 0.138 Uiso 1 1 calc R . . . .
C13 C -0.011(2) -0.1230(16) 0.5649(5) 0.093(5) Uani 1 1 d . . . . .
H13 H 0.045235 -0.179980 0.572641 0.112 Uiso 1 1 calc R . . . .
C14 C 0.043(2) -0.0304(14) 0.5745(5) 0.084(5) Uani 1 1 d . . . . .
H14 H 0.133568 -0.023764 0.589744 0.101 Uiso 1 1 calc R . . . .
C15 C 0.2002(14) 0.5990(11) 0.7232(3) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.1928(15) 0.6879(12) 0.7469(5) 0.078(4) Uani 1 1 d . . . . .
H16 H 0.273338 0.728133 0.753165 0.094 Uiso 1 1 calc R . . . .
C17 C 0.0698(18) 0.7190(14) 0.7616(5) 0.091(5) Uani 1 1 d . . . . .
H17 H 0.067323 0.778337 0.778502 0.109 Uiso 1 1 calc R . . . .
C18 C -0.0493(17) 0.6615(16) 0.7509(6) 0.096(5) Uani 1 1 d . . . . .
H18 H -0.134676 0.683332 0.759408 0.115 Uiso 1 1 calc R . . . .
C19 C -0.0434(16) 0.5686(15) 0.7269(6) 0.091(5) Uani 1 1 d . . . . .
H19 H -0.122077 0.526520 0.720528 0.109 Uiso 1 1 calc R . . . .
C20 C 0.0852(18) 0.5436(14) 0.7133(5) 0.085(5) Uani 1 1 d . . . . .
H20 H 0.090787 0.484637 0.696379 0.102 Uiso 1 1 calc R . . . .
C21 C 0.4696(15) 0.5237(11) 0.7546(4) 0.064(4) Uani 1 1 d . . . . .
C22 C 0.6034(18) 0.549(2) 0.7650(6) 0.134(9) Uani 1 1 d . . . . .
H22 H 0.640317 0.595640 0.746263 0.161 Uiso 1 1 calc R . . . .
C23 C 0.688(3) 0.5161(19) 0.7987(8) 0.152(11) Uani 1 1 d . . . . .
H23 H 0.784619 0.530654 0.802185 0.182 Uiso 1 1 calc R . . . .
C24 C 0.6265(17) 0.4572(16) 0.8294(4) 0.092(6) Uani 1 1 d . . . . .
H24A H 0.689006 0.400038 0.837973 0.111 Uiso 1 1 calc R . . . .
H24B H 0.622980 0.498639 0.855827 0.111 Uiso 1 1 calc R . . . .
C25 C 0.500(2) 0.4199(12) 0.8176(4) 0.088(5) Uani 1 1 d . . . . .
H25 H 0.467815 0.366151 0.833899 0.105 Uiso 1 1 calc R . . . .
C26 C 0.4154(17) 0.4575(12) 0.7828(5) 0.082(5) Uani 1 1 d . . . . .
H26 H 0.320672 0.438644 0.777800 0.099 Uiso 1 1 calc R . . . .
C27 C 0.4361(14) 0.8258(10) 0.6349(5) 0.068(4) Uani 1 1 d . . . . .
C28 C 0.473(2) 0.8731(13) 0.5983(5) 0.102(6) Uani 1 1 d . . . . .
H28 H 0.498491 0.835431 0.574416 0.122 Uiso 1 1 calc R . . . .
C29 C 0.473(2) 0.9750(17) 0.5976(8) 0.115(7) Uani 1 1 d . . . . .
H29 H 0.500160 1.006394 0.572349 0.138 Uiso 1 1 calc R . . . .
C30 C 0.4400(18) 1.0331(15) 0.6280(9) 0.098(6) Uani 1 1 d . . . . .
H30 H 0.441486 1.103899 0.624527 0.117 Uiso 1 1 calc R . . . .
C31 C 0.404(2) 0.9933(15) 0.6643(8) 0.098(6) Uani 1 1 d . . . . .
H31 H 0.379417 1.034613 0.687262 0.118 Uiso 1 1 calc R . . . .
C32 C 0.4019(17) 0.8845(14) 0.6679(4) 0.089(5) Uani 1 1 d . . . . .
H32 H 0.376695 0.854110 0.693598 0.107 Uiso 1 1 calc R . . . .
C33 C 0.5966(16) 0.6598(18) 0.6245(7) 0.078(4) Uani 0.5 1 d . U P A 1
C38 C 0.716(2) 0.6964(16) 0.6488(6) 0.077(4) Uani 0.5 1 d G U P A 1
H38 H 0.709435 0.738979 0.673182 0.093 Uiso 0.5 1 calc R . P A 1
C37 C 0.8450(16) 0.6707(16) 0.6376(6) 0.077(4) Uani 0.5 1 d G U P A 1
H37 H 0.926608 0.695709 0.654188 0.093 Uiso 0.5 1 calc R . P A 1
C36 C 0.8546(17) 0.6084(18) 0.6020(7) 0.075(5) Uani 0.5 1 d G U P A 1
H36 H 0.942793 0.590873 0.594249 0.091 Uiso 0.5 1 calc R . P A 1
C35 C 0.735(2) 0.5719(18) 0.5776(6) 0.076(5) Uani 0.5 1 d G U P A 1
H35 H 0.741805 0.529307 0.553303 0.091 Uiso 0.5 1 calc R . P A 1
C34 C 0.6062(17) 0.5976(17) 0.5889(7) 0.078(4) Uani 0.5 1 d G U P A 1
H34 H 0.524631 0.572576 0.572296 0.093 Uiso 0.5 1 calc R . P A 1
C39 C 0.5530(18) 0.641(2) 0.6075(7) 0.080(5) Uani 0.5 1 d . U P A 2
C44 C 0.687(2) 0.6506(19) 0.6289(6) 0.081(4) Uani 0.5 1 d G U P A 2
H44 H 0.702069 0.677562 0.657567 0.097 Uiso 0.5 1 calc R . P A 2
C43 C 0.7986(17) 0.620(2) 0.6082(8) 0.117(16) Uani 0.5 1 d G . P A 2
H43 H 0.890119 0.626700 0.622796 0.140 Uiso 0.5 1 calc R . P A 2
C42 C 0.776(2) 0.581(2) 0.5662(8) 0.13(2) Uani 0.5 1 d G . P A 2
H42 H 0.852793 0.560229 0.552113 0.159 Uiso 0.5 1 calc R . P A 2
C41 C 0.643(3) 0.572(2) 0.5449(6) 0.114(13) Uani 0.5 1 d G U P A 2
H41 H 0.627415 0.544620 0.516199 0.137 Uiso 0.5 1 calc R . P A 2
C40 C 0.531(2) 0.602(2) 0.5655(7) 0.106(13) Uani 0.5 1 d G . P A 2
H40 H 0.439362 0.595483 0.550969 0.128 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.274(4) . ?
Pt1 S2 2.403(3) . ?
Pt1 N2 2.116(11) . ?
Pt1 C1 2.023(13) . ?
S1 P1 2.008(5) . ?
S2 P2 2.020(5) . ?
P1 N1 1.586(9) . ?
P1 C27 1.776(14) . ?
P1 C33 1.812(14) . ?
P1 C39 1.786(16) . ?
P2 N1 1.588(11) . ?
P2 C15 1.813(14) . ?
P2 C21 1.794(14) . ?
N2 C4 1.328(15) . ?
N2 C8 1.273(16) . ?
C1 C2 1.421(18) . ?
C1 C3 1.354(17) 3_566 ?
C2 C3 1.395(17) . ?
C2 C4 1.479(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.434(19) . ?
C6 C7 1.359(18) . ?
C6 C9 1.47(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 C14 1.36(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.36(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.43(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 C20 1.34(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.45(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.41(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(2) . ?
C21 C26 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.32(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.42(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.34(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 C32 1.359(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.36(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.29(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.33(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.45(2) . ?
C32 H32 0.9500 . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C39 C44 1.3900 . ?
C39 C40 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?

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
S1 Pt1 S2 97.96(13) . . ?
N2 Pt1 S1 169.5(3) . . ?
N2 Pt1 S2 91.8(3) . . ?
C1 Pt1 S1 89.6(4) . . ?
C1 Pt1 S2 171.8(4) . . ?
C1 Pt1 N2 80.9(4) . . ?
P1 S1 Pt1 113.3(2) . . ?
P2 S2 Pt1 109.57(18) . . ?
N1 P1 S1 118.6(4) . . ?
N1 P1 C27 108.2(7) . . ?
N1 P1 C33 103.3(9) . . ?
N1 P1 C39 117.9(9) . . ?
C27 P1 S1 104.4(4) . . ?
C27 P1 C33 100.2(9) . . ?
C27 P1 C39 108.0(10) . . ?
C33 P1 S1 120.3(7) . . ?
C39 P1 S1 98.6(8) . . ?
N1 P2 S2 116.6(4) . . ?
N1 P2 C15 110.8(7) . . ?
N1 P2 C21 108.5(6) . . ?
C15 P2 S2 110.7(5) . . ?
C21 P2 S2 104.4(5) . . ?
C21 P2 C15 105.0(6) . . ?
P1 N1 P2 123.6(6) . . ?
C4 N2 Pt1 114.1(9) . . ?
C8 N2 Pt1 124.0(9) . . ?
C8 N2 C4 121.9(13) . . ?
C2 C1 Pt1 113.0(9) . . ?
C3 C1 Pt1 130.9(10) 3_566 . ?
C3 C1 C2 116.0(12) 3_566 . ?
C1 C2 C4 116.6(11) . . ?
C3 C2 C1 119.3(11) . . ?
C3 C2 C4 124.1(12) . . ?
C1 C3 C2 124.7(12) 3_566 . ?
C1 C3 H3 117.6 3_566 . ?
C2 C3 H3 117.6 . . ?
N2 C4 C2 115.4(12) . . ?
N2 C4 C5 121.1(13) . . ?
C5 C4 C2 123.3(11) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(12) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C9 118.4(12) . . ?
C7 C6 C5 117.4(13) . . ?
C7 C6 C9 124.1(13) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(12) . . ?
C8 C7 H7 120.4 . . ?
N2 C8 C7 121.6(12) . . ?
N2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C6 121.7(15) . . ?
C14 C9 C6 119.9(15) . . ?
C14 C9 C10 118.1(17) . . ?
C9 C10 H10 117.5 . . ?
C11 C10 C9 124.9(19) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117(2) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 116.9(18) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 118.4 . . ?
C14 C13 C12 123.2(19) . . ?
C14 C13 H13 118.4 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.7(18) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 P2 117.3(11) . . ?
C20 C15 P2 123.6(12) . . ?
C20 C15 C16 119.1(14) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(15) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(17) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(17) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 121.7 . . ?
C20 C19 C18 116.6(15) . . ?
C20 C19 H19 121.7 . . ?
C15 C20 C19 123.4(16) . . ?
C15 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 P2 123.0(13) . . ?
C22 C21 C26 116.4(14) . . ?
C26 C21 P2 120.6(11) . . ?
C21 C22 H22 116.7 . . ?
C23 C22 C21 127(2) . . ?
C23 C22 H22 116.7 . . ?
C22 C23 H23 122.2 . . ?
C22 C23 C24 116(2) . . ?
C24 C23 H23 122.2 . . ?
C23 C24 H24A 107.6 . . ?
C23 C24 H24B 107.6 . . ?
H24A C24 H24B 107.1 . . ?
C25 C24 C23 118.7(14) . . ?
C25 C24 H24A 107.6 . . ?
C25 C24 H24B 107.6 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(16) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(15) . . ?
C25 C26 H26 120.4 . . ?
C28 C27 P1 121.7(12) . . ?
C32 C27 P1 120.5(13) . . ?
C32 C27 C28 117.8(15) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 118.0(17) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 117.0 . . ?
C30 C29 C28 126(2) . . ?
C30 C29 H29 117.0 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 120(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(19) . . ?
C32 C31 H31 121.0 . . ?
C27 C32 C31 120.7(16) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C33 P1 120.6(11) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 P1 119.4(11) . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C44 C39 P1 112.2(13) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 P1 127.7(13) . . ?
C39 C44 H44 120.0 . . ?
C39 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?

_smtbx_masks_special_details     ?
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 0.165 0.205 0.113 251.3 82.8 ?
2 -0.165 -0.205 0.887 251.3 83.0 ?
3 -0.335 0.295 0.613 251.3 82.8 ?
4 0.335 0.705 0.387 251.3 83.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
