
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_platon_sq
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   17.5968(5)
_cell_length_b                   30.0480(8)
_cell_length_c                   22.8192(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.3220(10)
_cell_angle_gamma                90
_cell_volume                     11579.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.71874(3) 0.47159(2) 0.08317(2)
Cl1 Cl 0.65800(6) 0.53237(3) 0.10658(5)
Cl2 Cl 0.77344(5) 0.43252(4) 0.17104(5)
Cl3 Cl 0.62824(8) 0.42887(4) 0.01668(6)
Cl4 Cl 0.82093(7) 0.48620(5) 0.04379(5)
Zn2 Zn 0.13610(4) 0.63350(2) 0.14425(3)
Cl5 Cl 0.13110(6) 0.70781(3) 0.12401(6)
Cl6 Cl 0.26165(6) 0.60977(3) 0.16879(6)
Cl7 Cl 0.0652(4) 0.62029(11) 0.2119(3)
Cl7' Cl 0.106(2) 0.6212(4) 0.2342(11)
Cl8 Cl 0.06309(8) 0.59642(5) 0.05983(7)
Cl9 Cl 0.21749(8) 0.77632(6) 0.32185(7)
Cl10 Cl 0.14937(8) 0.62672(6) 0.63304(7)
N1 N -0.0133(2) 0.39141(11) 0.14108(16)
N2 N 0.06618(18) 0.43300(11) 0.10448(15)
N3 N 0.09206(19) 0.48003(10) 0.19463(15)
N4 N 0.01420(18) 0.43804(10) 0.23197(15)
N5 N 0.18735(17) 0.45684(10) 0.08372(13)
N6 N 0.31201(17) 0.46207(10) 0.08196(13)
N7 N 0.34112(17) 0.50265(10) 0.17803(13)
N8 N 0.21445(18) 0.50183(10) 0.17556(14)
N9 N 0.44833(17) 0.43796(10) 0.10689(12)
N10 N 0.54318(18) 0.39060(10) 0.15229(13)
N11 N 0.58208(18) 0.43625(10) 0.24345(13)
N12 N 0.47661(17) 0.47773(10) 0.20339(13)
N13 N 0.61954(18) 0.32837(10) 0.20512(13)
N14 N 0.65161(17) 0.26718(10) 0.26055(13)
N15 N 0.68493(18) 0.31181(10) 0.35303(13)
N16 N 0.65150(18) 0.37290(10) 0.29723(13)
N17 N 0.62900(18) 0.20376(10) 0.31806(13)
N18 N 0.55809(18) 0.15887(10) 0.35895(13)
N19 N 0.59033(18) 0.20539(10) 0.45018(13)
N20 N 0.66491(18) 0.24838(10) 0.41112(13)
N21 N 0.43587(18) 0.13711(10) 0.37987(13)
N22 N 0.30850(17) 0.14304(10) 0.37468(13)
N23 N 0.34310(18) 0.18953(11) 0.46546(13)
N24 N 0.47004(18) 0.18281(10) 0.47113(13)
N25 N 0.17190(19) 0.16627(10) 0.35182(16)
N26 N 0.0659(2) 0.20790(11) 0.31324(17)
N27 N 0.09972(19) 0.25509(10) 0.40308(16)
N28 N 0.20805(18) 0.21479(10) 0.44107(15)
N29 N -0.01036(19) 0.26881(11) 0.25718(16)
N30 N -0.03839(19) 0.32910(11) 0.19942(15)
N31 N -0.01010(18) 0.37546(10) 0.29045(15)
N32 N 0.01986(18) 0.31529(10) 0.34801(15)
O1 O 0.04960(18) 0.35942(10) 0.07581(14)
O2 O 0.11237(16) 0.47874(9) 0.29888(13)
O3 O 0.23554(16) 0.40436(9) 0.02925(12)
O4 O 0.30818(17) 0.51222(9) 0.26815(12)
O5 O 0.43672(17) 0.36490(9) 0.07550(11)
O6 O 0.52140(17) 0.47053(10) 0.30843(12)
O7 O 0.56608(15) 0.26160(9) 0.16352(12)
O8 O 0.64853(16) 0.37426(9) 0.39740(11)
O9 O 0.53161(16) 0.16086(10) 0.25431(11)
O10 O 0.61006(17) 0.27807(9) 0.48285(11)
O11 O 0.34370(17) 0.12817(9) 0.28636(12)
O12 O 0.43015(17) 0.24288(9) 0.51781(13)
O13 O 0.11853(18) 0.16816(10) 0.24753(14)
O14 O 0.20843(16) 0.28870(9) 0.46900(13)
O15 O -0.00161(18) 0.26566(10) 0.15821(15)
O16 O 0.07163(16) 0.38275(9) 0.38833(13)
C1 C 0.0357(2) 0.39129(13) 0.10440(17)
C2 C 0.0349(2) 0.46388(12) 0.14064(18)
H2 H 0.0054 0.4888 0.1152
C3 C 0.0763(2) 0.46677(12) 0.24720(18)
C4 C -0.0204(2) 0.43461(12) 0.16657(18)
H4 H -0.0762 0.4457 0.1538
C5 C 0.1042(2) 0.44662(14) 0.05865(17)
H5A H 0.0985 0.4225 0.0282
H5B H 0.0767 0.4732 0.0372
C6 C 0.1462(2) 0.51604(12) 0.1939(2)
H6A H 0.1179 0.5394 0.1655
H6B H 0.1642 0.5293 0.2353
C7 C 0.2439(2) 0.43763(12) 0.06131(16)
C8 C 0.3007(2) 0.50195(11) 0.11300(15)
H8 H 0.3125 0.5292 0.0919
C9 C 0.2894(2) 0.50628(11) 0.21266(16)
C10 C 0.2125(2) 0.49963(11) 0.11174(16)
H10 H 0.1812 0.5246 0.0877
C11 C 0.3808(2) 0.45513(12) 0.06061(15)
H11A H 0.3956 0.4838 0.0454
H11B H 0.3670 0.4341 0.0259
C12 C 0.4231(2) 0.51451(12) 0.20189(17)
H12A H 0.4319 0.5262 0.2438
H12B H 0.4355 0.5386 0.1765
C13 C 0.4722(2) 0.39460(12) 0.10786(14)
C14 C 0.5728(2) 0.43332(12) 0.17859(15)
H14 H 0.6220 0.4423 0.1680
C15 C 0.5260(2) 0.46243(12) 0.25675(16)
C16 C 0.50280(19) 0.46539(11) 0.15060(15)
H16 H 0.5200 0.4919 0.1310
C17 C 0.5959(2) 0.35409(13) 0.14921(16)
H17A H 0.5692 0.3342 0.1151
H17B H 0.6439 0.3662 0.1404
C18 C 0.6513(2) 0.42054(12) 0.28893(16)
H18A H 0.6543 0.4352 0.3283
H18B H 0.6991 0.4292 0.2768
C19 C 0.6087(2) 0.28337(12) 0.20553(15)
C20 C 0.7029(2) 0.30055(12) 0.29686(15)
H20 H 0.7601 0.2928 0.3040
C21 C 0.6610(2) 0.35484(12) 0.35407(16)
C22 C 0.6805(2) 0.34341(12) 0.25824(15)
H22 H 0.7269 0.3564 0.2470
C23 C 0.6644(2) 0.22033(12) 0.27220(16)
H23A H 0.7220 0.2145 0.2857
H23B H 0.6420 0.2038 0.2337
C24 C 0.7149(2) 0.28574(12) 0.40776(15)
H24A H 0.7684 0.2747 0.4093
H24B H 0.7199 0.3051 0.4438
C25 C 0.5695(2) 0.17336(12) 0.30530(16)
C26 C 0.6189(2) 0.17543(11) 0.41149(15)
H26 H 0.6510 0.1506 0.4355
C27 C 0.6203(2) 0.24704(12) 0.45112(15)
C28 C 0.6691(2) 0.20568(12) 0.38300(15)
H28 H 0.7249 0.1948 0.3921
C29 C 0.5049(2) 0.12306(12) 0.36174(17)
H29A H 0.5341 0.1005 0.3911
H29B H 0.4871 0.1087 0.3211
C30 C 0.5538(2) 0.18977(13) 0.49551(15)
H30A H 0.5790 0.1615 0.5129
H30B H 0.5631 0.2118 0.5291
C31 C 0.3603(2) 0.13520(12) 0.34141(16)
C32 C 0.3478(2) 0.14596(12) 0.43957(16)
H32 H 0.3301 0.1219 0.4630
C33 C 0.4155(2) 0.20867(12) 0.48783(15)
C34 C 0.4366(2) 0.14162(12) 0.44321(15)
H34 H 0.4614 0.1153 0.4680
C35 C 0.2260(2) 0.12994(12) 0.35341(19)
H35A H 0.2155 0.1172 0.3119
H35B H 0.2158 0.1063 0.3806
C36 C 0.2775(2) 0.20154(14) 0.48875(17)
H36A H 0.2939 0.2263 0.5182
H36B H 0.2640 0.1758 0.5110
C37 C 0.1185(2) 0.17963(12) 0.29920(19)
C38 C 0.0770(2) 0.21132(12) 0.37829(19)
H38 H 0.0304 0.1996 0.3903
C39 C 0.1758(2) 0.25629(12) 0.44098(17)
C40 C 0.1530(2) 0.18291(12) 0.40580(18)
H40 H 0.1427 0.1581 0.4318
C41 C -0.0066(2) 0.22136(13) 0.2686(2)
H41A H -0.0109 0.2055 0.2297
H41B H -0.0523 0.2125 0.2831
C42 C 0.0433(2) 0.29008(13) 0.40393(18)
H42A H -0.0044 0.2766 0.4115
H42B H 0.0670 0.3106 0.4382
C43 C -0.0151(2) 0.28582(13) 0.20059(19)
C44 C -0.0598(2) 0.34157(12) 0.25412(17)
H44 H -0.1172 0.3494 0.2448
C45 C 0.0309(2) 0.36031(12) 0.34656(18)
C46 C -0.0395(2) 0.29962(12) 0.29436(18)
H46 H -0.0870 0.2876 0.3049
C47 C -0.0645(2) 0.35434(13) 0.14351(19)
H47A H -0.1186 0.3657 0.1393
H47B H -0.0671 0.3343 0.1085
C48 C -0.0236(2) 0.42223(12) 0.27693(18)
H48A H -0.0033 0.4395 0.3151
H48B H -0.0813 0.4276 0.2616
N33 N 0.5980(2) 0.75539(12) 0.81003(15)
O17 O 0.5005(3) 0.52019(15) 0.39986(19)
H17 H 0.5023 0.5064 0.3683
O18 O 0.5838(5) 0.56570(18) 0.3710(2)
C49 C 0.5828(3) 0.71212(16) 0.8162(2)
H49 H 0.5811 0.7013 0.8549
C50 C 0.5696(3) 0.68349(19) 0.7684(3)
H50 H 0.5599 0.6530 0.7745
C51 C 0.5701(3) 0.6978(2) 0.7114(3)
C52 C 0.5861(3) 0.7427(2) 0.7058(2)
H52 H 0.5876 0.7539 0.6672
C53 C 0.6002(3) 0.77133(18) 0.7555(2)
H53 H 0.6112 0.8019 0.7509
C54 C 0.5543(4) 0.6648(3) 0.6606(3)
H54 H 0.5339 0.6366 0.6674
C55 C 0.5660(4) 0.6716(3) 0.6093(3)
H55 H 0.5838 0.7005 0.6027
C56 C 0.5554(4) 0.6401(2) 0.5588(3)
C57 C 0.5160(4) 0.5997(3) 0.5540(4)
H57 H 0.4924 0.5910 0.5848
C58 C 0.5107(4) 0.5713(3) 0.5034(3)
H58 H 0.4840 0.5435 0.5002
C59 C 0.5448(4) 0.5845(2) 0.4593(3)
C60 C 0.5859(7) 0.6242(2) 0.4654(3)
H60 H 0.6105 0.6324 0.4349
C61 C 0.5924(7) 0.6519(2) 0.5135(3)
H61 H 0.6214 0.6789 0.5167
C62 C 0.5435(5) 0.5566(2) 0.4055(3)
C63 C 0.6087(3) 0.78629(17) 0.8617(2)
H63A H 0.6650 0.7936 0.8780
H63B H 0.5897 0.7723 0.8937
H63C H 0.5786 0.8136 0.8478
N34 N 0.7147(3) 0.9928(2) -0.0080(2)
C64 C 0.6978(4) 1.0079(3) 0.0414(3)
H64 H 0.6782 1.0373 0.0414
C65 C 0.7078(4) 0.9824(3) 0.0919(3)
H65 H 0.6955 0.9942 0.1268
C66 C 0.7355(3) 0.9393(2) 0.0932(2)
C67 C 0.7544(4) 0.9248(3) 0.0422(3)
H67 H 0.7752 0.8957 0.0415
C68 C 0.7435(4) 0.9521(3) -0.0084(3)
H68 H 0.7568 0.9416 -0.0436
C69 C 0.7433(3) 0.9146(3) 0.1502(3)
H69 H 0.7298 0.9294 0.1826
C70 C 0.7666(3) 0.8751(3) 0.1585(3)
H70 H 0.7779 0.8600 0.1253
C71 C 0.7779(3) 0.8501(2) 0.2170(3)
C72 C 0.7719(4) 0.8686(2) 0.2721(4)
H72 H 0.7597 0.8993 0.2736
C73 C 0.7834(3) 0.8425(2) 0.3251(3)
H73 H 0.7785 0.8552 0.3620
C74 C 0.8019(3) 0.7983(2) 0.3222(3)
C75 C 0.8087(4) 0.7816(3) 0.2686(4)
H75 H 0.8228 0.7512 0.2669
C76 C 0.7960(4) 0.8073(3) 0.2168(4)
H76 H 0.8002 0.7940 0.1801
C78 C 0.7067(5) 1.0217(3) -0.0624(3)
H78A H 0.6653 1.0439 -0.0645
H78B H 0.6924 1.0034 -0.0995
H78C H 0.7571 1.0367 -0.0591
O19 O 0.8513(6) 0.7990(4) 0.4398(4)
H19 H 0.8806 0.8193 0.4331
O20 O 0.7995(7) 0.7364(5) 0.3768(8)
C77 C 0.8186(5) 0.7750(6) 0.3855(7)
O21 O 0.7597(6) 0.6703(3) 0.3149(5)
O22 O 0.1975(3) 0.87427(15) 0.4923(2)
O23 O 0.7638(4) 0.2975(2) 0.0457(2)
O24 O 0.9117(3) 0.5698(2) 0.1174(5)
O25 O 0.8540(6) 0.2409(2) 0.0293(2)
O26 O 0.6973(4) 0.3763(2) 0.5234(2)
O27 O 0.0701(5) 0.4027(4) 0.5045(4)
O28 O 0.7402(7) 0.5121(2) 0.2612(3)
O29 O 0.6080(5) 0.5504(2) 0.2592(2)
O30 O 0.0896(6) 0.5380(4) 0.3814(5)
O31 O 0.1803(7) 0.6111(4) 0.3365(5)
O32 O 0.1996(3) 0.1515(2) 0.0597(2)
O33 O 0.9228(8) 0.5355(4) 0.2183(8)
O34 O 0.9074(7) 0.4930(5) 0.5100(6)
O19' O 0.8827(7) 0.7409(4) 0.3838(6)
H19' H 0.8681 0.7142 0.3823
O20' O 0.7860(5) 0.7647(3) 0.4088(3)
O21' O 0.9301(10) 0.8016(7) 0.4991(8)
C77' C 0.8175(6) 0.7683(3) 0.3743(4)

#END
