
#######################################################################
#
#                 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_q3pn2at_a
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   19.710(5)
_cell_length_b                   37.726(8)
_cell_length_c                   47.105(10)
_cell_angle_alpha                79.047(10)
_cell_angle_beta                 88.988(13)
_cell_angle_gamma                83.752(8)
_cell_volume                     34183.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1A N 0.9655(11) 0.8093(6) 0.5445(5)
C1A C 0.9410(11) 0.8302(3) 0.5597(5)
O1A O 0.8958(9) 0.8250(5) 0.5785(4)
C2A C 1.0723(13) 0.7861(7) 0.4539(4)
N2A N 1.0477(10) 0.8211(6) 0.4531(5)
O2A O 1.1050(10) 0.7711(5) 0.4362(5)
C3A C 0.8938(14) 0.9197(12) 0.4743(5)
N3A N 0.8678(11) 0.8849(6) 0.4880(5)
O3A O 0.8639(12) 0.9458(7) 0.4833(5)
C4A C 0.7142(17) 0.7776(3) 0.5586(7)
N4A N 0.7614(11) 0.7940(6) 0.5396(5)
O4A O 0.6697(13) 0.7916(7) 0.5712(5)
C5A C 0.8738(13) 0.5952(6) 0.4970(4)
N5A N 0.8676(11) 0.6285(6) 0.5025(5)
N5B N 0.8100(8) 0.8436(5) 0.5167(4)
C28B C 0.8175(8) 0.8804(6) 0.5092(3)
C29B C 0.7773(11) 0.9053(4) 0.5223(5)
C30B C 0.7296(10) 0.8933(6) 0.5430(4)
C31B C 0.7221(8) 0.8565(7) 0.5506(3)
C32B C 0.7623(10) 0.8317(4) 0.5374(4)
O5A O 0.8529(10) 0.5662(5) 0.5096(4)
C6A C 1.0537(14) 0.6945(3) 0.3474(6)
N6A N 1.0245(12) 0.6889(7) 0.3738(6)
O6A O 1.0748(9) 0.6755(5) 0.3315(4)
C7A C 0.8440(13) 0.9207(9) 0.3804(6)
N7A N 0.8167(11) 0.8997(6) 0.4037(5)
O7A O 0.8309(10) 0.9547(6) 0.3793(4)
C8A C 0.5743(14) 0.8846(5) 0.3212(7)
N8A N 0.6200(13) 0.9306(7) 0.4876(5)
O8A O 0.5581(9) 0.9182(4) 0.3167(4)
C9A C 0.7658(19) 0.6514(4) 0.2958(9)
N9A N 0.4155(12) 0.9094(7) 0.4434(6)
O9A O 0.8010(14) 0.6326(8) 0.2819(6)
N10A N 0.5589(10) 0.8655(5) 0.3485(5)
O10A O 0.7395(11) 0.6429(5) 0.3210(6)
C10A C 0.746(2) 0.6022(6) 0.3314(9)
C1C C 0.7643(9) 0.9075(8) 0.4236(4)
C2C C 0.7312(12) 0.8791(5) 0.4388(5)
C3C C 0.6827(11) 0.8856(6) 0.4595(5)
C4C C 0.6674(10) 0.9205(8) 0.4651(4)
C5C C 0.7006(14) 0.9489(5) 0.4499(6)
C6C C 0.7490(12) 0.9424(6) 0.4291(5)
N1C N 0.5170(12) 0.9214(4) 0.4657(4)
C9C C 0.5500(8) 0.9332(5) 0.4874(5)
C10C C 0.5123(12) 0.9460(4) 0.5093(4)
C11C C 0.4416(12) 0.9470(4) 0.5095(4)
C12C C 0.4086(8) 0.9351(5) 0.4877(5)
C13C C 0.4463(13) 0.9223(4) 0.4658(4)
O1B O 1.1611(9) 0.8530(7) 0.5191(6)
O2B O 1.1370(9) 0.8774(6) 0.4790(7)
N1B N 1.1366(4) 0.8768(4) 0.5025(9)
N2B N 1.0165(7) 0.8713(2) 0.5334(3)
C8B C 0.9600(7) 0.8681(3) 0.5485(3)
C7B C 0.9230(6) 0.8960(4) 0.5603(3)
C6B C 0.9465(6) 0.9300(4) 0.5546(3)
C5B C 1.0050(5) 0.9357(2) 0.5369(2)
C4B C 1.0304(8) 0.9697(3) 0.5288(3)
C3B C 1.0885(8) 0.9725(4) 0.5125(3)
C2B C 1.1258(6) 0.9418(5) 0.5046(3)
C1B C 1.1032(5) 0.9080(4) 0.5127(3)
C9B C 1.0397(5) 0.9047(3) 0.52791(19)
C14C C 0.4509(9) 0.9000(8) 0.4180(4)
C15C C 0.4702(10) 0.8634(6) 0.4181(4)
C16C C 0.5067(10) 0.8529(4) 0.3950(6)
C17C C 0.5239(8) 0.8789(7) 0.3718(4)
C18C C 0.5046(11) 0.9155(6) 0.3716(4)
C19C C 0.4680(11) 0.9260(4) 0.3947(6)
N3B N 1.0180(6) 0.7756(3) 0.4996(3)
C17B C 1.0441(6) 0.7601(5) 0.4785(3)
C16B C 1.0504(7) 0.7224(5) 0.4786(3)
C15B C 1.0243(8) 0.7001(3) 0.5021(3)
C14B C 0.9917(6) 0.7156(3) 0.5247(3)
C13B C 0.9607(8) 0.6953(3) 0.5487(3)
C12B C 0.9323(7) 0.7121(5) 0.5701(3)
C11B C 0.9361(7) 0.7494(5) 0.5694(3)
C10B C 0.9671(7) 0.7701(4) 0.5465(3)
C18B C 0.9926(5) 0.7536(3) 0.5228(2)
N4B N 0.9767(7) 0.8844(4) 0.4497(2)
C26B C 0.9415(6) 0.9162(5) 0.4493(3)
C25B C 0.9519(7) 0.9486(4) 0.4299(4)
C24B C 1.0012(7) 0.9466(3) 0.4087(3)
C23B C 1.0379(6) 0.9125(3) 0.4069(2)
C22B C 1.0863(7) 0.9075(4) 0.3853(3)
C21B C 1.1212(7) 0.8739(5) 0.3856(3)
C20B C 1.1121(7) 0.8443(4) 0.4081(4)
C19B C 1.0661(7) 0.8483(3) 0.4300(3)
C27B C 1.0253(5) 0.8825(3) 0.4289(2)
N6B N 0.7642(7) 0.7234(3) 0.5408(3)
N7B N 0.8171(6) 0.6744(4) 0.5245(3)
C33B C 0.7223(7) 0.7372(3) 0.5593(4)
C34B C 0.6903(7) 0.7170(5) 0.5826(3)
C35B C 0.7012(7) 0.6798(5) 0.5865(3)
C36B C 0.7421(6) 0.6637(3) 0.5664(2)
C37B C 0.7536(9) 0.6254(3) 0.5667(4)
C38B C 0.7959(9) 0.6132(3) 0.5467(4)
C39B C 0.8277(7) 0.6387(4) 0.5254(3)
C40B C 0.7745(5) 0.6865(3) 0.5442(2)
N8B N 0.9274(6) 0.6225(4) 0.4530(3)
N9B N 0.9793(7) 0.6521(3) 0.4133(3)
C41B C 0.9113(7) 0.5918(5) 0.4692(3)
C42B C 0.9323(8) 0.5570(4) 0.4643(3)
C43B C 0.9717(8) 0.5538(3) 0.4403(4)
C44B C 0.9869(6) 0.5858(3) 0.4214(3)
C45B C 1.0229(8) 0.5866(5) 0.3945(3)
C46B C 1.0364(8) 0.6191(6) 0.3786(3)
C47B C 1.0136(8) 0.6521(4) 0.3886(3)
C48B C 0.9653(5) 0.6198(3) 0.4289(3)
N10B N 1.0176(6) 0.7538(2) 0.3542(3)
N11B N 0.9074(5) 0.8670(3) 0.3702(2)
C49B C 1.0523(6) 0.7350(3) 0.3369(3)
C50B C 1.0720(6) 0.7485(3) 0.3080(3)
C51B C 1.0553(6) 0.7849(3) 0.2973(2)
C52B C 1.0179(4) 0.8074(3) 0.31478(19)
C53B C 1.0002(5) 0.8445(3) 0.30551(18)
C54B C 0.9642(4) 0.8647(2) 0.32359(19)
C55B C 0.9453(6) 0.9039(2) 0.3153(3)
C56B C 0.9116(6) 0.9221(3) 0.3340(3)
C57B C 0.8929(5) 0.9023(3) 0.3615(3)
C58B C 0.9436(4) 0.8484(3) 0.35179(18)
C59B C 0.9622(5) 0.8109(3) 0.36064(18)
C60B C 0.9999(4) 0.7899(2) 0.3430(2)
C61B C 0.9442(14) 0.7949(7) 0.3932(6)
O1C O 0.6045(16) 0.9661(5) 0.5286(5)
N2C N 0.545(2) 0.9629(3) 0.5300(3)
O2C O 0.5062(13) 0.9736(5) 0.5491(5)
N3C N 0.335(2) 0.9340(3) 0.4895(4)
O3C O 0.3109(14) 0.9464(5) 0.5084(6)
O4C O 0.3040(11) 0.9212(4) 0.4727(5)
C7C C 0.6439(14) 0.8554(8) 0.4768(6)
C8C C 0.6939(16) 0.9883(9) 0.4606(7)
C20C C 0.4548(15) 0.9684(8) 0.3983(7)
C21C C 0.4532(14) 0.8323(8) 0.4465(6)
N4C N 0.6211(5) 0.8276(3) 0.3144(2)
N5C N 0.7193(6) 0.7115(2) 0.2995(3)
C22C C 0.6094(5) 0.8628(3) 0.3048(3)
C23C C 0.6320(6) 0.8821(2) 0.2780(3)
C24C C 0.6677(6) 0.8622(2) 0.2599(2)
C25C C 0.6824(4) 0.8237(2) 0.26858(18)
C26C C 0.7172(5) 0.8018(3) 0.25116(18)
C27C C 0.7295(4) 0.7647(3) 0.2609(2)
C28C C 0.7646(6) 0.7403(3) 0.2434(3)
C29C C 0.7738(6) 0.7044(3) 0.2538(3)
C30C C 0.7505(6) 0.6911(3) 0.2824(3)
C31C C 0.7077(4) 0.7478(2) 0.2888(2)
C32C C 0.6725(5) 0.7705(3) 0.30586(18)
C33C C 0.6581(4) 0.8082(3) 0.29637(18)
C34C C 0.6513(13) 0.7504(7) 0.3363(6)
O1_1 O 0.9084(9) 0.9622(5) 0.5578(4)
C1_1 C 0.8420(9) 0.9615(5) 0.5693(6)
C2_1 C 0.8046(10) 0.9991(5) 0.5638(4)
C3_1 C 0.7363(10) 0.9965(8) 0.5787(7)
C4_1 C 0.8429(11) 1.0272(6) 0.5736(5)
O1_5 O 1.0312(10) 0.6635(6) 0.5053(4)
C1_5 C 1.0584(9) 0.6490(7) 0.4816(5)
C2_5 C 1.1339(9) 0.6458(6) 0.4759(4)
C3_5 C 1.1476(14) 0.6292(7) 0.4493(4)
C4_5 C 1.1631(18) 0.6217(8) 0.5032(4)
O1_9 O 1.0029(10) 0.9765(5) 0.3893(4)
C1_9 C 0.9651(13) 1.0098(5) 0.3913(5)
C2_9 C 0.9933(15) 1.0329(6) 0.3652(4)
C3_9 C 0.9767(17) 1.0230(8) 0.3367(5)
C4_9 C 0.964(2) 1.0714(7) 0.3663(8)
O1_13 O 0.6642(10) 0.6549(5) 0.6036(4)
C1_13 C 0.6099(13) 0.6704(7) 0.6186(6)
C2_13 C 0.5765(12) 0.6424(8) 0.6395(5)
C3_13 C 0.6326(12) 0.6249(9) 0.6607(6)
C4_13 C 0.5128(13) 0.6534(13) 0.6554(8)
O1_17 O 0.9857(9) 0.5226(5) 0.4250(4)
C1_17 C 0.9699(14) 0.4918(4) 0.4449(5)
C2_17 C 0.9974(14) 0.4593(5) 0.4324(5)
C3_17 C 1.0401(17) 0.4564(9) 0.4058(5)
C4_17 C 0.9798(13) 0.4226(6) 0.4479(5)
O1_21 O 1.0748(9) 0.8033(5) 0.2732(4)
C1_21 C 1.1076(11) 0.7805(5) 0.2556(4)
C2_21 C 1.1233(13) 0.7993(6) 0.2255(4)
C3_21 C 1.1488(14) 0.8358(6) 0.2250(7)
C4_21 C 1.1688(14) 0.7775(7) 0.2075(6)
O1_25 O 0.9586(9) 0.9189(5) 0.2878(4)
C1_25 C 0.9384(14) 0.9563(5) 0.2791(4)
C2_25 C 0.9457(11) 0.9647(5) 0.2468(4)
C3_25 C 1.0173(11) 0.9538(7) 0.2372(7)
C4_25 C 0.9233(12) 1.0046(5) 0.2363(6)
O1_29 O 0.6911(8) 0.8748(4) 0.2320(3)
C1_29 C 0.6792(11) 0.9128(4) 0.2234(4)
C2_29 C 0.7212(11) 0.9248(5) 0.1970(4)
C3_29 C 0.7102(16) 0.9655(5) 0.1876(7)
C4_29 C 0.6936(16) 0.9063(6) 0.1746(5)
O1_33 O 0.7845(10) 0.7546(5) 0.2160(4)
C1_33 C 0.8070(13) 0.7310(6) 0.1971(4)
C2_33 C 0.8307(13) 0.7522(7) 0.1691(4)
C3_33 C 0.7672(13) 0.7743(9) 0.1554(8)
C4_33 C 0.8617(19) 0.7264(8) 0.1503(7)
C1E C 0.2160(18) 0.6423(12) 0.3452(5)
N1E N 0.2313(14) 0.6809(8) 0.3332(6)
O1E O 0.1948(12) 0.6425(6) 0.3704(5)
C2E C 0.3469(16) 0.7630(7) 0.2595(5)
N2E N 0.3658(13) 0.7289(8) 0.2603(6)
N2F N 0.2361(8) 0.6362(5) 0.2959(4)
C8F C 0.2242(8) 0.6222(7) 0.3231(4)
C7F C 0.2163(9) 0.5852(7) 0.3339(4)
C6F C 0.2245(11) 0.5615(5) 0.3146(5)
C5F C 0.2416(8) 0.5748(4) 0.2853(4)
C4F C 0.2543(13) 0.5525(4) 0.2645(6)
C3F C 0.2681(13) 0.5676(6) 0.2365(5)
C2F C 0.2669(11) 0.6055(7) 0.2274(4)
C1F C 0.2535(9) 0.6283(5) 0.2470(4)
C9F C 0.2439(6) 0.6129(4) 0.2770(4)
O2E O 0.3517(12) 0.7888(6) 0.2388(5)
C3E C 0.4062(3) 0.6018(6) 0.3152(3)
N3E N 0.3867(3) 0.6254(6) 0.3328(3)
O3E O 0.4115(7) 0.5688(8) 0.3203(5)
C4E C 0.313(3) 0.6706(9) 0.4462(9)
N4E N 0.3230(12) 0.6665(6) 0.4160(6)
O4E O 0.3247(13) 0.6426(6) 0.4652(5)
C5E C 0.3023(13) 0.8906(6) 0.3945(6)
N5E N 0.3103(9) 0.8548(6) 0.3921(4)
N5F N 0.3562(3) 0.6389(4) 0.3736(4)
C28F C 0.3712(5) 0.6093(6) 0.3601(3)
C29F C 0.3657(6) 0.5744(5) 0.3752(5)
C30F C 0.3451(7) 0.5690(4) 0.4040(5)
C31F C 0.3301(8) 0.5986(6) 0.4175(3)
C32F C 0.3357(6) 0.6335(5) 0.4024(4)
O5E O 0.2889(9) 0.9071(5) 0.4133(4)
C6E C 0.4928(15) 0.8761(5) 0.2369(6)
N6E N 0.4600(10) 0.8728(5) 0.2631(5)
O6E O 0.4955(9) 0.9062(5) 0.2206(4)
C7E C 0.58209(19) 0.6256(3) 0.3114(2)
N7E N 0.5651(4) 0.6373(5) 0.3362(3)
O7E O 0.5958(5) 0.5940(4) 0.3069(5)
C8E C 0.844(2) 0.6541(9) 0.3742(7)
N8E N 0.4891(11) 0.5653(6) 0.4444(5)
O8E O 0.8694(10) 0.6242(7) 0.3700(4)
C9E C 0.7605(15) 0.9082(5) 0.3100(5)
N9E N 0.7029(12) 0.5768(6) 0.4956(5)
O9E O 0.7589(9) 0.9371(5) 0.2918(4)
C10E C 0.6943(15) 0.9389(9) 0.3418(6)
N10E N 0.8007(14) 0.6642(7) 0.3937(7)
O10E O 0.7301(9) 0.9073(5) 0.3343(4)
C1G C 0.5568(7) 0.6191(7) 0.3649(3)
C2G C 0.5390(8) 0.6416(4) 0.3847(5)
C3G C 0.5174(9) 0.6268(6) 0.4123(5)
C4G C 0.5137(9) 0.5897(6) 0.4201(3)
C5G C 0.5316(9) 0.5672(4) 0.4003(5)
C6G C 0.5532(8) 0.5820(6) 0.3727(4)
N1F N 0.2395(5) 0.6670(5) 0.2408(2)
O1F O 0.2876(13) 0.6763(10) 0.2188(6)
O2F O 0.2018(10) 0.6930(8) 0.2478(4)
C14G C 0.7240(10) 0.5979(7) 0.4676(4)
C15G C 0.7157(9) 0.6355(7) 0.4636(5)
C16G C 0.7410(11) 0.6561(4) 0.4388(6)
C17G C 0.7745(11) 0.6390(8) 0.4181(4)
C18G C 0.7828(9) 0.6013(8) 0.4221(5)
C19G C 0.7575(11) 0.5808(4) 0.4469(6)
N3F N 0.2859(8) 0.7438(5) 0.3004(3)
C17F C 0.3016(8) 0.7736(6) 0.2834(3)
C16F C 0.2809(9) 0.8093(5) 0.2876(4)
C15F C 0.2434(9) 0.8132(4) 0.3123(4)
C14F C 0.2286(6) 0.7818(3) 0.3324(3)
C13F C 0.1941(8) 0.7832(5) 0.3587(3)
C12F C 0.1797(8) 0.7517(6) 0.3763(3)
C11F C 0.1961(9) 0.7176(5) 0.3683(4)
C10F C 0.2289(8) 0.7153(3) 0.3425(4)
C18F C 0.2490(6) 0.7477(3) 0.3246(3)
N4F N 0.4064(5) 0.6575(6) 0.2779(3)
C26F C 0.4223(6) 0.6222(6) 0.2855(4)
C25F C 0.4513(8) 0.5992(5) 0.2669(5)
C24F C 0.4671(9) 0.6154(6) 0.2390(5)
C23F C 0.4550(8) 0.6537(6) 0.2302(3)
C22F C 0.4726(12) 0.6726(8) 0.2027(3)
C21F C 0.4571(13) 0.7094(8) 0.1956(4)
C20F C 0.4207(12) 0.7291(6) 0.2148(6)
C19F C 0.3977(15) 0.7070(10) 0.2433(7)
C27F C 0.4207(19) 0.6736(12) 0.2482(9)
N6F N 0.3086(7) 0.7343(4) 0.4295(4)
N7F N 0.3031(7) 0.7954(4) 0.4133(3)
C33F C 0.2973(9) 0.7062(4) 0.4500(5)
C34F C 0.2649(10) 0.7084(4) 0.4762(4)
C35F C 0.2443(8) 0.7424(5) 0.4819(3)
C36F C 0.2587(6) 0.7732(4) 0.4615(2)
C37F C 0.2448(8) 0.8101(5) 0.4655(4)
C38F C 0.2591(8) 0.8376(4) 0.4438(5)
C39F C 0.2888(8) 0.8293(4) 0.4175(4)
C40F C 0.2895(5) 0.7681(4) 0.4350(2)
N8F N 0.3586(6) 0.8885(3) 0.3472(2)
N9F N 0.4094(6) 0.8841(3) 0.3041(3)
C41F C 0.3284(6) 0.9086(4) 0.3650(2)
C42F C 0.3127(7) 0.9461(4) 0.3586(3)
C43F C 0.3313(7) 0.9643(3) 0.3319(3)
C44F C 0.3673(5) 0.9444(2) 0.3128(2)
C45F C 0.3942(7) 0.9601(3) 0.2854(3)
C46F C 0.4261(7) 0.9379(4) 0.2684(2)
C47F C 0.4332(6) 0.8992(4) 0.2785(3)
C48F C 0.3785(4) 0.9061(2) 0.3209(2)
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N11F N 0.5617(5) 0.6883(3) 0.2889(2)
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C50F C 0.5493(5) 0.8407(3) 0.2024(3)
C51F C 0.5775(6) 0.8072(3) 0.1977(2)
C52F C 0.5750(4) 0.7758(2) 0.22004(18)
C53F C 0.6012(5) 0.7410(3) 0.21669(19)
C54F C 0.5969(4) 0.7118(2) 0.2391(2)
C55F C 0.6224(4) 0.6746(3) 0.2367(3)
C56F C 0.6155(5) 0.6472(2) 0.2590(3)
C57F C 0.5849(5) 0.6554(3) 0.2851(3)
C58F C 0.5664(4) 0.7161(3) 0.26609(19)
C59F C 0.5402(4) 0.7514(3) 0.26887(18)
C60F C 0.5426(3) 0.7816(3) 0.24630(19)
C61F C 0.4998(12) 0.7580(7) 0.2959(4)
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O3G O 0.6209(11) 0.5224(4) 0.5689(4)
O4G O 0.7077(10) 0.5471(4) 0.5498(4)
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C8G C 0.5362(17) 0.5243(10) 0.4065(8)
N1G N 0.5935(13) 0.5714(4) 0.4704(4)
C9G C 0.5274(12) 0.5616(4) 0.4718(5)
C10G C 0.5008(8) 0.5458(5) 0.4981(6)
C11G C 0.5404(13) 0.5397(4) 0.5230(4)
C12G C 0.6065(12) 0.5494(4) 0.5216(4)
C13G C 0.6331(8) 0.5653(4) 0.4953(6)
C20G C 0.6748(13) 0.6542(7) 0.4851(5)
C21G C 0.7696(15) 0.5384(8) 0.4538(7)
N4G N 0.8364(6) 0.7183(3) 0.3573(2)
N5G N 0.7887(5) 0.8456(3) 0.3229(2)
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C23G C 0.8984(7) 0.6795(2) 0.3275(3)
C24G C 0.9053(6) 0.7086(3) 0.3055(3)
C25G C 0.8770(5) 0.7443(3) 0.3086(2)
C26G C 0.8832(5) 0.7751(3) 0.2875(2)
C27G C 0.8547(4) 0.8088(3) 0.29200(18)
C28G C 0.8605(6) 0.8423(3) 0.2709(2)
C29G C 0.8331(6) 0.8743(3) 0.2767(3)
C30G C 0.7967(6) 0.8747(2) 0.3031(3)
C31G C 0.8182(4) 0.8131(2) 0.31771(19)
C32G C 0.8130(5) 0.7816(3) 0.33867(18)
C33G C 0.8424(4) 0.7471(3) 0.3351(2)
C34G C 0.7787(13) 0.7870(7) 0.3693(6)
O1_2 O 0.235(2) 0.5276(11) 0.3300(5)
C1_2 C 0.231(3) 0.5124(7) 0.3596(6)
C2_2 C 0.2490(13) 0.4739(6) 0.3750(7)
C3_2 C 0.3225(11) 0.4617(14) 0.3690(11)
C4_2 C 0.2011(14) 0.4579(11) 0.3575(8)
O1_6 O 0.2272(11) 0.8475(5) 0.3156(4)
C1_6 C 0.2298(12) 0.8791(5) 0.2945(4)
C2_6 C 0.1959(9) 0.9127(5) 0.3037(5)
C3_6 C 0.1205(10) 0.9092(7) 0.3075(6)
C4_6 C 0.2097(15) 0.9408(8) 0.2774(6)
O1_10 O 0.4983(15) 0.5982(6) 0.2190(7)
C1_10 C 0.505(2) 0.5601(6) 0.2277(10)
O1_14 O 0.2142(11) 0.7486(5) 0.5075(5)
C1_14 C 0.2025(14) 0.7186(6) 0.5291(4)
C2_14 C 0.1694(13) 0.7355(6) 0.5531(4)
C3_14 C 0.1460(17) 0.7037(7) 0.5741(7)
C4_14 C 0.2243(15) 0.7525(8) 0.5660(8)
O1_18 O 0.3125(10) 1.0008(6) 0.3185(4)
C1_18 C 0.2698(15) 1.0191(6) 0.3366(5)
C2_18 C 0.2389(11) 1.0542(7) 0.3186(4)
C3_18 C 0.1907(11) 1.0482(7) 0.2958(5)
C4_18 C 0.2975(11) 1.0746(7) 0.3060(6)
O1_22 O 0.6025(9) 0.7992(5) 0.1711(4)
C1_22 C 0.5876(12) 0.8294(5) 0.1487(4)
C2_22 C 0.6032(13) 0.8122(6) 0.1227(4)
C3_22 C 0.5591(13) 0.7833(6) 0.1185(7)
C4_22 C 0.6029(16) 0.8423(6) 0.0965(5)
O1_26 O 0.6596(13) 0.6728(6) 0.2118(6)
C1_26 C 0.6817(19) 0.6384(6) 0.2054(5)
C2_26 C 0.7098(15) 0.6382(7) 0.1756(5)
C3_26 C 0.6521(15) 0.6572(9) 0.1558(8)
C4_26 C 0.728(2) 0.5998(7) 0.1711(11)
O1_30 O 0.9465(9) 0.7087(5) 0.2813(4)
C1_30 C 0.9695(12) 0.6751(5) 0.2737(5)
C2_30 C 1.0283(12) 0.6806(6) 0.2532(4)
C3_30 C 1.0011(16) 0.7053(7) 0.2258(5)
C4_30 C 1.0610(17) 0.6449(6) 0.2469(7)
O1_34 O 0.8930(9) 0.8354(5) 0.2471(4)
C1_34 C 0.8939(17) 0.8653(6) 0.2241(4)
C2_34 C 0.9107(15) 0.8530(6) 0.1960(5)
C3_34 C 0.941(2) 0.8144(6) 0.1961(11)
C4_34 C 0.947(2) 0.8797(8) 0.1748(9)
C1I C 0.5640(9) 0.1683(3) -0.0581(4)
N1I N 0.5293(8) 0.1917(4) -0.0432(3)
O1I O 0.6048(7) 0.1737(4) -0.0783(3)
C2I C 0.4248(10) 0.2163(5) 0.0462(3)
N2I N 0.4472(8) 0.1802(5) 0.0478(4)
O2I O 0.3884(7) 0.2283(4) 0.0630(3)
C3I C 0.6094(12) 0.0817(7) 0.0252(5)
N3I N 0.6320(8) 0.1151(4) 0.0112(3)
O3I O 0.6346(8) 0.0525(5) 0.0177(4)
C4I C 0.7826(4) 0.2231(3) -0.05813(14)
N4I N 0.7374(5) 0.2053(4) -0.04053(18)
O4I O 0.8285(8) 0.2104(6) -0.0722(3)
C5I C 0.6296(10) 0.4070(6) 0.0062(4)
N5I N 0.6423(7) 0.3725(4) -0.0018(3)
N5J N 0.6894(7) 0.1576(4) -0.0157(3)
C28J C 0.6806(7) 0.1210(5) -0.0076(3)
C29J C 0.7205(9) 0.0954(3) -0.0200(4)
C30J C 0.7693(8) 0.1063(5) -0.0406(4)
C31J C 0.7781(7) 0.1429(6) -0.0487(3)
C32J C 0.7382(8) 0.1686(3) -0.0363(3)
O5I O 0.6490(7) 0.4345(4) -0.0099(3)
C6I C 0.4494(10) 0.3045(2) 0.1548(5)
N6I N 0.4756(7) 0.3139(4) 0.1265(3)
O6I O 0.4272(6) 0.3251(4) 0.1695(3)
C7I C 0.6587(12) 0.0802(7) 0.1164(5)
N7I N 0.6892(9) 0.0990(5) 0.0955(4)
O7I O 0.6653(9) 0.0450(5) 0.1221(4)
C8I C 0.9256(12) 0.1150(4) 0.1774(5)
N8I N 0.8795(12) 0.0699(6) 0.0118(5)
O8I O 0.9435(8) 0.0818(4) 0.1854(3)
C9I C 0.734(2) 0.3489(3) 0.2037(9)
N9I N 1.0833(10) 0.0889(5) 0.0560(4)
O9I O 0.7012(13) 0.3686(8) 0.2171(6)
C10I C 0.7511(13) 0.3971(7) 0.1640(6)
N10I N 0.9436(9) 0.1324(5) 0.1493(4)
O10I O 0.7638(9) 0.3568(5) 0.1796(4)
C1K C 0.7352(7) 0.0915(6) 0.0768(3)
C6K C 0.7688(9) 0.1192(4) 0.0609(4)
C5K C 0.8169(9) 0.1116(5) 0.0403(4)
C4K C 0.8314(8) 0.0762(6) 0.0357(3)
C3K C 0.7978(11) 0.0485(4) 0.0517(5)
C2K C 0.7497(9) 0.0561(5) 0.0722(4)
N1J N 0.3646(4) 0.1230(3) -0.0014(6)
O1J O 0.3588(8) 0.1208(5) 0.0227(5)
O2J O 0.3402(9) 0.1473(6) -0.0174(6)
N2J N 0.4829(6) 0.1288(2) -0.0354(3)
C8J C 0.5398(6) 0.1310(3) -0.0503(2)
C7J C 0.5804(5) 0.1014(4) -0.0585(2)
C6J C 0.5570(5) 0.0674(3) -0.0514(3)
C5J C 0.4935(5) 0.0638(2) -0.03683(19)
C4J C 0.4640(7) 0.0308(2) -0.0300(3)
C3J C 0.4038(7) 0.0294(3) -0.0151(3)
C2J C 0.3717(6) 0.0599(4) -0.0050(3)
C1J C 0.4051(10) 0.0934(5) -0.0121(5)
C9J C 0.4606(11) 0.0942(5) -0.0288(4)
C14K C 1.0460(7) 0.0997(5) 0.0792(3)
C19K C 1.0280(7) 0.1363(4) 0.0795(3)
C18K C 0.9930(7) 0.1467(3) 0.1029(4)
C17K C 0.9760(7) 0.1205(5) 0.1261(3)
C16K C 0.9940(8) 0.0839(4) 0.1259(3)
C15K C 1.0290(8) 0.0735(3) 0.1024(4)
N3J N 0.4793(5) 0.2229(2) -0.0022(2)
C17J C 0.4496(5) 0.2379(3) 0.0184(2)
C16J C 0.4472(6) 0.2751(4) 0.0200(2)
C15J C 0.4758(6) 0.2978(3) -0.0027(2)
C14J C 0.5049(4) 0.2834(2) -0.02647(19)
C13J C 0.5319(6) 0.3046(3) -0.0510(2)
C12J C 0.5611(6) 0.2884(4) -0.0726(2)
C11J C 0.5678(6) 0.2503(4) -0.0702(2)
C10J C 0.5430(5) 0.2286(3) -0.0463(2)
C18J C 0.5076(4) 0.2452(2) -0.02440(18)
N4J N 0.5242(5) 0.1157(3) 0.04626(19)
C26J C 0.5594(5) 0.0843(4) 0.0452(2)
C25J C 0.5565(6) 0.0520(3) 0.0660(3)
C24J C 0.5109(6) 0.0531(2) 0.0886(2)
C23J C 0.4684(5) 0.0858(2) 0.08985(18)
C22J C 0.4181(6) 0.0889(3) 0.1112(2)
C21J C 0.3809(6) 0.1217(4) 0.1114(3)
C20J C 0.3938(6) 0.1532(3) 0.0915(3)
C19J C 0.4434(6) 0.1514(2) 0.0706(3)
C27J C 0.4795(4) 0.1168(2) 0.06862(18)
N6J N 0.7350(5) 0.2777(2) -0.0400(2)
N7J N 0.6880(4) 0.3269(3) -0.02236(18)
C33J C 0.7725(6) 0.2637(3) -0.0597(3)
C34J C 0.8070(6) 0.2834(4) -0.0824(3)
C35J C 0.8007(5) 0.3206(4) -0.0853(2)
C36J C 0.7580(4) 0.3370(3) -0.06589(17)
C37J C 0.7427(6) 0.3755(3) -0.0677(2)
C38J C 0.7026(6) 0.3880(2) -0.0472(3)
C39J C 0.6754(5) 0.3627(3) -0.0243(2)
C40J C 0.7273(4) 0.3145(2) -0.04293(17)
N8J N 0.5741(4) 0.3782(3) 0.04803(19)
N9J N 0.5246(5) 0.34810(19) 0.0882(2)
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C42J C 0.5707(5) 0.4436(3) 0.0376(2)
C43J C 0.5347(5) 0.44637(19) 0.0625(2)
C44J C 0.5151(4) 0.41439(19) 0.08009(18)
C45J C 0.4732(5) 0.4135(3) 0.1054(2)
C46J C 0.4596(5) 0.3808(3) 0.12106(19)
C47J C 0.4864(5) 0.3479(3) 0.1118(2)
C48J C 0.5374(3) 0.38053(19) 0.07250(16)
N10J N 0.4901(4) 0.24483(17) 0.14425(18)
N11J N 0.5922(4) 0.1310(2) 0.12604(17)
C49J C 0.4556(4) 0.26347(19) 0.1617(2)
C50J C 0.4303(4) 0.2490(2) 0.1894(2)
C51J C 0.4446(4) 0.2123(2) 0.19955(17)
C52J C 0.4822(3) 0.19000(19) 0.18197(14)
C53J C 0.4995(4) 0.1528(2) 0.19100(14)
C54J C 0.5362(3) 0.13294(17) 0.17290(15)
C55J C 0.5570(5) 0.09395(18) 0.1814(2)
C56J C 0.5938(5) 0.07625(19) 0.1631(2)
C57J C 0.6100(4) 0.0960(2) 0.1352(2)
C58J C 0.5568(3) 0.14943(19) 0.14475(14)
C59J C 0.5389(4) 0.18701(19) 0.13623(13)
C60J C 0.5028(3) 0.20810(17) 0.15430(14)
C61J C 0.5526(10) 0.2061(6) 0.1049(5)
O1K O 0.8958(13) 0.0364(5) -0.0321(5)
O2K O 0.9964(12) 0.0221(6) -0.0469(5)
O3K O 1.1889(12) 0.0574(6) -0.0146(6)
O4K O 1.1948(11) 0.0774(5) 0.0265(5)
C7K C 0.8154(17) 0.0085(9) 0.0438(8)
C8K C 0.8528(14) 0.1415(7) 0.0235(6)
N1K N 0.9846(14) 0.0787(5) 0.0350(4)
C9K C 0.9504(8) 0.0667(6) 0.0137(6)
C10K C 0.9868(14) 0.0547(5) -0.0088(4)
C11K C 1.0573(14) 0.0545(5) -0.0100(4)
C12K C 1.0915(8) 0.0665(6) 0.0114(6)
C13K C 1.0551(14) 0.0786(5) 0.0339(4)
C20K C 1.0477(13) 0.0338(7) 0.1038(6)
C21K C 1.0493(11) 0.1650(6) 0.0544(5)
N4K N 0.8767(5) 0.1723(3) 0.18537(19)
N5K N 0.7796(5) 0.2886(2) 0.2002(2)
C22K C 0.8895(5) 0.1372(3) 0.1953(2)
C23K C 0.8718(5) 0.1185(2) 0.2230(3)
C24K C 0.8364(6) 0.1385(2) 0.2412(2)
C25K C 0.8200(4) 0.1768(2) 0.23201(16)
C26K C 0.7832(5) 0.1986(3) 0.24899(16)
C27K C 0.7690(4) 0.2355(3) 0.23875(18)
C28K C 0.7295(6) 0.2597(3) 0.2553(2)
C29K C 0.7161(6) 0.2952(3) 0.2440(3)
C30K C 0.7429(6) 0.3087(2) 0.2161(3)
C31K C 0.7916(4) 0.2524(2) 0.21102(18)
C32K C 0.8284(4) 0.2298(2) 0.19433(16)
C33K C 0.8425(3) 0.1921(2) 0.20384(16)
N2K N 0.9561(18) 0.0382(7) -0.0327(6)
N3K N 1.1650(14) 0.0652(7) 0.0097(7)
C34K C 0.8508(12) 0.2477(6) 0.1617(5)
O1_3 O 0.5927(7) 0.0376(4) -0.0575(3)
C1_3 C 0.6560(8) 0.0400(4) -0.0717(4)
C2_3 C 0.6943(9) 0.0028(4) -0.0643(5)
C3_3 C 0.6594(10) -0.0252(5) -0.0760(5)
C4_3 C 0.7661(9) 0.0053(7) -0.0756(6)
O1_7 O 0.4727(7) 0.3360(4) -0.0052(3)
C1_7 C 0.4477(7) 0.3508(5) 0.0186(3)
C2_7 C 0.3712(7) 0.3552(4) 0.0210(3)
C3_7 C 0.3510(11) 0.3681(6) 0.0487(3)
C4_7 C 0.3370(11) 0.3791(5) -0.0054(3)
O1_11 O 0.4892(8) 0.0249(4) 0.1115(4)
C1_11 C 0.5341(10) -0.0065(5) 0.1106(5)
C2_11 C 0.5010(13) -0.0305(5) 0.1348(4)
C3_11 C 0.5110(16) -0.0241(7) 0.1651(4)
C4_11 C 0.516(2) -0.0697(6) 0.1320(7)
O1_15 O 0.8329(9) 0.3413(12) -0.1054(5)
C1_15 C 0.8990(13) 0.3319(11) -0.1153(7)
C2_15 C 0.9204(14) 0.3554(13) -0.1427(5)
C3_15 C 0.9870(14) 0.349(2) -0.1580(10)
C4_15 C 0.8628(15) 0.3686(17) -0.1641(8)
O1_19 O 0.5082(6) 0.4762(3) 0.0705(3)
C1_19 C 0.5251(10) 0.5094(3) 0.0543(3)
C2_19 C 0.5018(8) 0.5400(4) 0.0696(4)
C3_19 C 0.4297(9) 0.5400(7) 0.0811(5)
C4_19 C 0.5123(10) 0.5755(5) 0.0498(4)
O1_23 O 0.4196(7) 0.1972(4) 0.2265(3)
C1_23 C 0.3803(9) 0.2186(4) 0.2435(3)
C2_23 C 0.3718(11) 0.1976(5) 0.2736(4)
C3_23 C 0.3252(13) 0.2200(6) 0.2908(6)
C4_23 C 0.3397(16) 0.1635(6) 0.2719(8)
O1_27 O 0.5432(7) 0.0813(3) 0.2098(3)
C1_27 C 0.5705(11) 0.0452(4) 0.2202(4)
C2_27 C 0.5576(10) 0.0339(5) 0.2520(4)
C3_27 C 0.5812(13) -0.0062(5) 0.2595(6)
C4_27 C 0.4839(10) 0.0416(8) 0.2604(8)
O1_31 O 0.8022(8) 0.1245(4) 0.2668(3)
C1_31 C 0.8142(11) 0.0864(4) 0.2739(4)
C2_31 C 0.7759(13) 0.0750(5) 0.3014(4)
C3_31 C 0.7876(18) 0.0344(5) 0.3115(7)
C4_31 C 0.7930(17) 0.0952(6) 0.3247(5)
O1_35 O 0.7158(9) 0.2428(5) 0.2824(4)
C1_35 C 0.6856(14) 0.2676(6) 0.2990(4)
C2_35 C 0.6723(15) 0.2498(7) 0.3296(4)
C3_35 C 0.6495(18) 0.2730(7) 0.3516(6)
C4_35 C 0.7196(15) 0.2168(7) 0.3429(7)
C1M C 1.2854(10) 0.3457(6) 0.1544(3)
N1M N 1.2695(8) 0.3093(4) 0.1666(3)
O1M O 1.3071(7) 0.3554(4) 0.1293(3)
C2M C 1.1540(13) 0.2371(6) 0.2395(4)
N2M N 1.1339(10) 0.2709(6) 0.2396(4)
N2N N 1.2723(4) 0.3576(3) 0.2006(3)
C8N C 1.2809(5) 0.3721(5) 0.1733(3)
C7N C 1.2746(6) 0.4098(5) 0.1618(3)
C6N C 1.2611(7) 0.4334(4) 0.1809(3)
C5N C 1.2556(7) 0.4192(3) 0.2110(3)
C4N C 1.2455(10) 0.4410(4) 0.2322(4)
C3N C 1.2384(10) 0.4252(6) 0.2606(4)
C2N C 1.2376(7) 0.3873(6) 0.2692(3)
C1N C 1.2461(4) 0.3651(4) 0.2490(3)
C9N C 1.2588(4) 0.3808(3) 0.2194(3)
O2M O 1.1456(9) 0.2122(5) 0.2605(4)
C3M C 1.0961(11) 0.3954(7) 0.1842(3)
N3M N 1.1129(8) 0.3744(4) 0.1659(4)
O3M O 1.0915(9) 0.4303(6) 0.1815(4)
C4M C 1.1883(9) 0.3298(4) 0.0569(4)
N4M N 1.1751(8) 0.3328(4) 0.0836(4)
O4M O 1.1812(8) 0.3569(4) 0.0368(3)
C5M C 1.1915(11) 0.1085(4) 0.1071(3)
N5M N 1.1897(10) 0.1449(4) 0.1037(4)
N5N N 1.1425(5) 0.3574(3) 0.1226(3)
C28N C 1.1293(6) 0.3864(4) 0.1369(2)
C29N C 1.1361(6) 0.4216(3) 0.1224(3)
C30N C 1.1560(7) 0.4277(3) 0.0936(3)
C31N C 1.1692(6) 0.3987(4) 0.0793(2)
C32N C 1.1625(6) 0.3636(3) 0.0938(3)
O5M O 1.2123(7) 0.0930(4) 0.0873(3)
C6M C 1.0058(13) 0.1268(6) 0.2614(5)
N6M N 1.0337(9) 0.1259(5) 0.2352(4)
O6M O 1.0015(10) 0.0984(5) 0.2796(4)
C7M C 0.9172(11) 0.3745(4) 0.1868(3)
N7M N 0.9366(8) 0.3612(4) 0.1663(4)
O7M O 0.8993(8) 0.4062(4) 0.1904(4)
C8M C 0.6583(10) 0.3466(4) 0.1276(4)
N8M N 1.0096(9) 0.4303(5) 0.0528(4)
O8M O 0.6338(7) 0.3771(4) 0.1308(3)
C9M C 0.7451(11) 0.0901(4) 0.1876(4)
N9M N 0.7997(7) 0.4278(4) 0.0086(3)
O9M O 0.7448(9) 0.0641(5) 0.2085(4)
C10M C 0.8050(14) 0.0569(8) 0.1567(6)
N10M N 0.6997(8) 0.3378(4) 0.1068(3)
O10M O 0.7719(8) 0.0907(5) 0.1631(4)
C1O C 0.9501(7) 0.3801(5) 0.1373(3)
C6O C 0.9484(7) 0.4178(4) 0.1318(3)
C5O C 0.9646(8) 0.4360(3) 0.1044(4)
C4O C 0.9826(7) 0.4167(4) 0.0826(3)
C3O C 0.9844(7) 0.3790(4) 0.0881(3)
C2O C 0.9682(7) 0.3608(3) 0.1155(4)
N1N N 1.2424(5) 0.3295(4) 0.2657(2)
O1N O 1.2910(9) 0.3116(6) 0.2519(4)
O2N O 1.2101(10) 0.3151(10) 0.2860(5)
C14O C 0.7766(7) 0.4047(4) 0.0355(2)
C15O C 0.7867(6) 0.3671(4) 0.0393(3)
C16O C 0.7618(7) 0.3459(3) 0.0638(3)
C17O C 0.7268(7) 0.3623(4) 0.0846(2)
C18O C 0.7167(6) 0.4000(4) 0.0809(3)
C19O C 0.7416(7) 0.4212(3) 0.0563(3)
N3N N 1.2238(6) 0.2578(3) 0.1987(2)
C17N C 1.2037(6) 0.2303(4) 0.2171(2)
C16N C 1.2111(7) 0.1938(4) 0.2134(3)
C15N C 1.2446(7) 0.1861(2) 0.1888(3)
C14N C 1.2712(5) 0.2145(2) 0.1688(2)
C13N C 1.3090(6) 0.2089(3) 0.1441(3)
C12N C 1.3307(6) 0.2379(4) 0.1255(2)
C11N C 1.3136(7) 0.2738(4) 0.1297(2)
C10N C 1.2757(6) 0.2804(2) 0.1535(3)
C18N C 1.2566(4) 0.2502(2) 0.1744(2)
N4N N 1.0966(6) 0.3427(4) 0.2227(2)
C26N C 1.0791(8) 0.3778(4) 0.2147(3)
C25N C 1.0385(8) 0.3998(3) 0.2311(4)
C24N C 1.0179(8) 0.3834(3) 0.2583(4)
C23N C 1.0390(5) 0.3460(3) 0.2688(2)
C22N C 1.0235(7) 0.3275(5) 0.2967(2)
C21N C 1.0437(8) 0.2912(5) 0.3048(3)
C20N C 1.0773(8) 0.2710(3) 0.2852(4)
C19N C 1.0923(7) 0.2880(3) 0.2576(4)
C27N C 1.0761(5) 0.3266(3) 0.2494(2)
N6N N 1.1904(5) 0.2664(3) 0.0704(2)
N7N N 1.1915(5) 0.2054(3) 0.08574(19)
C33N C 1.2038(5) 0.2945(2) 0.0503(3)
C34N C 1.2299(6) 0.2924(3) 0.0229(3)
C35N C 1.2449(6) 0.2584(3) 0.0162(2)
C36N C 1.2352(4) 0.2275(3) 0.03750(18)
C37N C 1.2534(6) 0.1907(3) 0.0342(3)
C38N C 1.2395(6) 0.1631(2) 0.0560(3)
C39N C 1.2080(6) 0.1714(3) 0.0820(3)
C40N C 1.2060(3) 0.2326(2) 0.06426(17)
N8N N 1.1411(6) 0.1093(3) 0.1528(2)
N9N N 1.0892(6) 0.1168(3) 0.1951(3)
C41N C 1.1712(6) 0.0877(4) 0.1361(2)
C42N C 1.1793(7) 0.0499(4) 0.1427(3)
C43N C 1.1559(7) 0.0333(3) 0.1690(3)
C44N C 1.1270(5) 0.0551(2) 0.1884(2)
C45N C 1.1052(7) 0.0415(3) 0.2172(3)
C46N C 1.0762(7) 0.0653(5) 0.2335(2)
C47N C 1.0686(6) 0.1035(4) 0.2217(3)
C48N C 1.1187(4) 0.0933(2) 0.1792(2)
N10N N 0.9810(5) 0.1866(2) 0.2488(2)
N11N N 0.9343(5) 0.3130(3) 0.21012(19)
C49N C 0.9779(5) 0.1594(2) 0.2707(3)
C50N C 0.9508(6) 0.1619(3) 0.2985(3)
C51N C 0.9234(6) 0.1955(3) 0.3030(2)
C52N C 0.9243(4) 0.2266(2) 0.28017(17)
C53N C 0.8963(5) 0.2613(3) 0.28291(17)
C54N C 0.8988(4) 0.2901(2) 0.25995(18)
C55N C 0.8692(6) 0.3270(2) 0.2614(2)
C56N C 0.8719(6) 0.3537(2) 0.2382(3)
C57N C 0.9058(6) 0.3455(2) 0.2128(2)
C58N C 0.9300(4) 0.2854(2) 0.23318(17)
C59N C 0.9575(4) 0.2501(2) 0.23095(17)
C60N C 0.9547(4) 0.2202(2) 0.25367(18)
C61N C 0.9997(12) 0.2420(7) 0.2039(5)
O1O O 1.0879(7) 0.4735(4) -0.0262(3)
N2O N 1.0731(9) 0.4616(5) -0.0006(5)
O2O O 1.1053(8) 0.4570(4) 0.0220(3)
N3O N 0.8525(10) 0.4624(4) -0.0448(4)
O3O O 0.8794(8) 0.4783(4) -0.0688(4)
O4O O 0.7951(8) 0.4549(4) -0.0476(3)
C7O C 1.0023(12) 0.3538(6) 0.0670(5)
C8O C 0.9687(12) 0.4783(7) 0.0972(5)
N1O N 0.9059(7) 0.4286(3) 0.0314(2)
C9O C 0.9727(7) 0.4374(3) 0.0300(3)
C10O C 0.9991(5) 0.4540(4) 0.0039(3)
C11O C 0.9588(8) 0.4618(3) -0.0208(3)
C12O C 0.8920(7) 0.4530(3) -0.0195(2)
C13O C 0.8655(5) 0.4364(3) 0.0066(3)
C20O C 0.7317(10) 0.4638(5) 0.0541(4)
C21O C 0.8262(11) 0.3483(6) 0.0170(5)
N4O N 0.6674(5) 0.2818(2) 0.14307(17)
N5O N 0.7089(5) 0.1535(2) 0.1732(2)
C22O C 0.6402(5) 0.3133(2) 0.1483(2)
C23O C 0.6017(5) 0.31893(19) 0.1732(2)
C24O C 0.5933(5) 0.2890(2) 0.1942(2)
C25O C 0.6217(3) 0.25367(19) 0.19028(15)
C26O C 0.6164(4) 0.2223(2) 0.21086(15)
C27O C 0.6453(4) 0.18900(19) 0.20568(15)
C28O C 0.6425(5) 0.1552(2) 0.22665(19)
C29O C 0.6727(6) 0.1238(2) 0.2207(2)
C30O C 0.7052(5) 0.12415(19) 0.1933(3)
C31O C 0.6804(3) 0.18562(19) 0.17944(16)
C32O C 0.6852(4) 0.2177(2) 0.15911(15)
C33O C 0.6576(3) 0.25201(19) 0.16392(14)
C34O C 0.7240(12) 0.2117(6) 0.1302(5)
O1_4 O 1.2686(13) 0.4664(7) 0.1759(5)
C1_4 C 1.270(2) 0.4850(6) 0.1471(5)
C2_4 C 1.2715(13) 0.5237(6) 0.1505(6)
C3_4 C 1.3380(14) 0.5293(11) 0.1636(7)
C4_4 C 1.262(2) 0.5453(11) 0.1201(6)
O1_8 O 1.2726(8) 0.1537(4) 0.1826(3)
C1_8 C 1.2645(13) 0.1249(4) 0.2058(4)
C2_8 C 1.3006(8) 0.0910(5) 0.1978(4)
C3_8 C 1.3759(9) 0.0939(7) 0.1928(6)
C4_8 C 1.2898(12) 0.0573(6) 0.2198(5)
O1_12 O 0.9874(16) 0.4013(6) 0.2795(7)
C1_12 C 0.961(2) 0.4370(7) 0.2674(5)
C2_12 C 0.9307(17) 0.4507(6) 0.2933(5)
C3_12 C 0.9705(18) 0.4408(11) 0.3213(6)
C4_12 C 0.897(2) 0.4894(7) 0.2878(9)
O1_16 O 1.2811(9) 0.2494(5) -0.0069(4)
C1_16 C 1.2985(16) 0.2768(6) -0.0297(4)
C2_16 C 1.3266(12) 0.2613(6) -0.0552(4)
C3_16 C 1.3508(17) 0.2925(8) -0.0767(7)
C4_16 C 1.2682(12) 0.2459(7) -0.0672(6)
O1_20 O 1.1709(13) -0.0040(8) 0.1743(6)
C1_20 C 1.2270(15) -0.0256(7) 0.1655(8)
C2_20 C 1.2691(11) -0.0595(7) 0.1802(5)
C3_20 C 1.3254(16) -0.0749(10) 0.1624(6)
C4_20 C 1.2982(15) -0.0482(8) 0.2061(5)
O1_24 O 0.8951(9) 0.2034(5) 0.3279(4)
C1_24 C 0.9039(16) 0.1764(6) 0.3531(4)
C2_24 C 0.8944(12) 0.1948(6) 0.3787(4)
C3_24 C 0.9528(14) 0.2174(8) 0.3793(8)
C4_24 C 0.8936(18) 0.1663(8) 0.4060(6)
O1_28 O 0.8420(12) 0.3288(5) 0.2879(5)
C1_28 C 0.8174(15) 0.3636(6) 0.2927(6)
C2_28 C 0.7679(14) 0.3639(8) 0.3173(5)
C3_28 C 0.8175(15) 0.3469(8) 0.3414(6)
C4_28 C 0.733(2) 0.3999(8) 0.3223(10)
O1_32 O 0.5547(7) 0.2911(3) 0.2188(3)
C1_32 C 0.5245(9) 0.3255(4) 0.2226(4)
C2_32 C 0.4719(10) 0.3193(5) 0.2460(3)
C3_32 C 0.4363(13) 0.3548(5) 0.2516(6)
C4_32 C 0.4964(15) 0.2930(6) 0.2731(5)
O1_36 O 0.6079(8) 0.1628(4) 0.2496(4)
C1_36 C 0.5967(15) 0.1316(5) 0.2700(4)
C2_36 C 0.5632(10) 0.1459(7) 0.2950(4)
C3_36 C 0.6164(14) 0.1554(9) 0.3142(6)
C4_36 C 0.5266(18) 0.1147(8) 0.3105(9)
CL1_37 Cl 0.7579(4) 0.24707(17) 0.04649(19)
CL2_37 Cl 0.6268(3) 0.28617(16) 0.05143(14)
CL3_37 Cl 0.6398(4) 0.22053(16) 0.02840(17)
C9_37 C 0.6772(12) 0.2596(6) 0.0303(5)
CL1_38 Cl 0.7407(5) 0.7531(2) 0.4534(2)
CL2_38 Cl 0.8743(4) 0.7132(2) 0.4483(2)
CL3_38 Cl 0.8608(5) 0.7796(3) 0.4722(2)
C9_38 C 0.824(2) 0.7408(11) 0.4672(8)
C9_44 C 0.4169(15) 0.7615(8) 0.3746(6)
CL1_44 Cl 0.4156(4) 0.80145(19) 0.34933(15)
CL2_44 Cl 0.4024(4) 0.7237(2) 0.35992(17)
CL3_44 Cl 0.4984(5) 0.7522(2) 0.3924(2)
C9_45 C 1.0804(12) 0.2383(6) 0.1239(5)
CL1_45 Cl 1.0829(3) 0.19869(15) 0.15088(14)
CL2_45 Cl 1.0976(3) 0.27571(15) 0.13996(14)
CL3_45 Cl 1.0016(3) 0.24789(16) 0.10729(16)

#END
