
#######################################################################
#
#                 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_sk48b
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
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                   59.250(12)
_cell_length_b                   37.630(8)
_cell_length_c                   38.830(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.60(3)
_cell_angle_gamma                90
_cell_volume                     83778.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_1 N -0.48947(13) 0.6579(2) 1.4953(2)
C2_1 C -0.47464(17) 0.6592(3) 1.5276(3)
C3_1 C -0.46483(17) 0.6893(3) 1.5461(3)
H3_1 H -0.4552 0.6871 1.5696
C4_1 C -0.46882(18) 0.7208(3) 1.5311(3)
C5_1 C -0.49051(18) 0.7552(3) 1.4769(3)
H5_1 H -0.4845 0.7769 1.4881
C6_1 C -0.50482(18) 0.7551(3) 1.4433(3)
H6_1 H -0.5075 0.7768 1.4304
C7_1 C -0.51576(17) 0.7238(3) 1.4270(3)
H7_1 H -0.5262 0.7243 1.4040
C8_1 C -0.51071(17) 0.6922(3) 1.4460(3)
C9_1 C -0.49478(17) 0.6905(3) 1.4801(3)
C10_1 C -0.48487(17) 0.7229(3) 1.4945(3)
C21_1 C -0.46804(17) 0.6240(3) 1.5455(3)
O22_1 O -0.45812(13) 0.6213(2) 1.5766(2)
N81_1 N -0.52415(15) 0.6607(3) 1.4289(3)
O83_1 O -0.53063(13) 0.63930(19) 1.4487(2)
O82_1 O -0.52981(11) 0.6584(2) 1.3971(2)
O4A_1 O -0.46003(13) 0.7537(2) 1.5413(2)
C4B_1 C -0.4463(5) 0.7537(9) 1.5770(6)
H4BA_1 H -0.4349 0.7342 1.5835
H4BB_1 H -0.4549 0.7583 1.5955
C4C_1 C -0.4380(5) 0.7870(8) 1.5603(9)
C4D_1 C -0.4135(5) 0.7808(9) 1.5590(9)
H4DA_1 H -0.4126 0.7592 1.5453
H4DB_1 H -0.4080 0.8011 1.5476
H4DC_1 H -0.4036 0.7780 1.5832
C4E_1 C -0.4407(8) 0.8192(9) 1.5805(14)
H4EA_1 H -0.4571 0.8221 1.5806
H4EB_1 H -0.4312 0.8169 1.6051
H4EC_1 H -0.4355 0.8400 1.5694
N1_2 N -0.48010(10) 0.55238(19) 1.4672(2)
C2_2 C -0.48549(12) 0.5323(3) 1.4388(3)
C3_2 C -0.48429(12) 0.4958(2) 1.4399(3)
H3_2 H -0.4893 0.4821 1.4188
C4_2 C -0.47575(13) 0.4796(3) 1.4722(3)
C5_2 C -0.46157(13) 0.4868(3) 1.5406(3)
C6_2 C -0.45648(15) 0.5096(3) 1.5683(3)
H6_2 H -0.4507 0.5004 1.5917
C7_2 C -0.45951(14) 0.5461(3) 1.5638(3)
H7_2 H -0.4557 0.5615 1.5838
C8_2 C -0.46812(13) 0.5600(3) 1.5297(3)
C9_2 C -0.47288(13) 0.5372(3) 1.4995(3)
C10_2 C -0.47002(13) 0.4990(3) 1.5047(3)
C21_2 C -0.49315(14) 0.5499(3) 1.4034(3)
O22_2 O -0.50225(10) 0.53501(17) 1.37580(19)
N81_2 N -0.47288(11) 0.5957(2) 1.5230(2)
H81_2 H -0.4801 0.6009 1.5009
O4A_2 O -0.47275(9) 0.44405(17) 1.47545(18)
C4B_2 C -0.47761(16) 0.4232(2) 1.4439(3)
H4BA_2 H -0.4693 0.4332 1.4270
H4BB_2 H -0.4945 0.4238 1.4324
C4C_2 C -0.46978(16) 0.3849(2) 1.4531(3)
H4C_2 H -0.4777 0.3759 1.4713
C4D_2 C -0.47721(19) 0.3620(3) 1.4199(3)
H4DA_2 H -0.4942 0.3635 1.4104
H4DB_2 H -0.4695 0.3704 1.4019
H4DC_2 H -0.4728 0.3372 1.4259
C4E_2 C -0.44392(15) 0.3834(3) 1.4685(3)
H4EA_2 H -0.4397 0.3984 1.4898
H4EB_2 H -0.4393 0.3588 1.4749
H4EC_2 H -0.4359 0.3919 1.4509
Br51_2 Br -0.45772(2) 0.43780(3) 1.55178(3)
N1_3 N -0.46591(10) 0.64669(19) 1.42138(18)
C2_3 C -0.45656(12) 0.6773(3) 1.4319(2)
C3_3 C -0.46032(12) 0.7089(2) 1.4120(2)
H3_3 H -0.4541 0.7309 1.4221
C4_3 C -0.47331(13) 0.7066(3) 1.3776(3)
C5_3 C -0.49856(14) 0.6668(3) 1.3287(2)
C6_3 C -0.50785(13) 0.6340(3) 1.3204(2)
H6_3 H -0.5173 0.6300 1.2970
C7_3 C -0.50428(12) 0.6064(2) 1.3439(2)
H7_3 H -0.5111 0.5839 1.3365
C8_3 C -0.49085(12) 0.6104(2) 1.3785(3)
C9_3 C -0.47984(12) 0.6445(2) 1.3885(2)
C10_3 C -0.48410(12) 0.6736(2) 1.3635(2)
C21_3 C -0.43976(13) 0.6787(3) 1.4698(2)
O22_3 O -0.43392(9) 0.70724(18) 1.48451(17)
N81_3 N -0.48669(9) 0.5860(2) 1.40536(19)
H81_3 H -0.4791 0.5938 1.4265
O4A_3 O -0.47727(9) 0.73460(17) 1.35556(17)
C4B_3 C -0.46567(17) 0.7674(2) 1.3677(3)
H4BA_3 H -0.4488 0.7631 1.3774
H4BB_3 H -0.4720 0.7775 1.3869
C4C_3 C -0.4693(2) 0.7934(3) 1.3372(4)
H4C_3 H -0.4864 0.7958 1.3263
C4D_3 C -0.4596(3) 0.8297(3) 1.3505(4)
H4DA_3 H -0.4672 0.8382 1.3685
H4DB_3 H -0.4428 0.8278 1.3609
H4DC_3 H -0.4625 0.8464 1.3305
C4E_3 C -0.4581(2) 0.7795(4) 1.3098(3)
H4EA_3 H -0.4604 0.7964 1.2900
H4EB_3 H -0.4413 0.7764 1.3202
H4EC_3 H -0.4650 0.7566 1.3010
Br51_3 Br -0.50471(2) 0.70085(4) 1.29175(3)
N1_4 N -0.42138(11) 0.5794(2) 1.4913(2)
C2_4 C -0.41777(14) 0.5451(3) 1.4947(3)
C3_4 C -0.40752(19) 0.5288(4) 1.5273(4)
H3_4 H -0.4050 0.5038 1.5279
C4_4 C -0.4015(2) 0.5463(5) 1.5562(4)
C5_4 C -0.3974(3) 0.6075(6) 1.5839(4)
C6_4 C -0.4003(2) 0.6438(5) 1.5777(3)
H6_4 H -0.3943 0.6594 1.5971
C7_4 C -0.41206(14) 0.6598(4) 1.5433(3)
H7_4 H -0.4141 0.6848 1.5404
C8_4 C -0.41970(14) 0.6370(3) 1.5161(3)
C9_4 C -0.41499(15) 0.5997(4) 1.5198(3)
C10_4 C -0.40344(17) 0.5855(4) 1.5561(3)
C21_4 C -0.42407(14) 0.5227(3) 1.4622(3)
O22_4 O -0.42514(10) 0.49038(19) 1.4626(2)
N81_4 N -0.43298(10) 0.6458(2) 1.48190(18)
H81_4 H -0.4373 0.6282 1.4668
O4A_4 O -0.39154(17) 0.5327(3) 1.5898(2)
C4B_4 C -0.3887(4) 0.4943(5) 1.5901(4)
H4BA_4 H -0.3761 0.4881 1.5787
H4BB_4 H -0.4033 0.4833 1.5759
C4C_4 C -0.3833(4) 0.4799(5) 1.6264(5)
H4C_4 H -0.3673 0.4884 1.6388
C4D_4 C -0.3998(5) 0.4929(7) 1.6472(5)
H4DA_4 H -0.3954 0.4826 1.6712
H4DB_4 H -0.3989 0.5189 1.6489
H4DC_4 H -0.4157 0.4857 1.6352
C4E_4 C -0.3825(6) 0.4389(5) 1.6262(7)
H4EA_4 H -0.3788 0.4301 1.6508
H4EB_4 H -0.3977 0.4296 1.6132
H4EC_4 H -0.3705 0.4309 1.6147
Br51_4 Br -0.38173(6) 0.59841(10) 1.63018(4)
N1_5 N -0.43157(9) 0.5911(2) 1.38280(18)
C2_5 C -0.43440(11) 0.6174(2) 1.3591(2)
C3_5 C -0.44657(13) 0.6157(3) 1.3235(2)
H3_5 H -0.4486 0.6356 1.3080
C4_5 C -0.45577(14) 0.5816(3) 1.3124(3)
C5_5 C -0.4577(2) 0.5132(4) 1.3255(4)
C6_5 C -0.4539(2) 0.4910(4) 1.3517(4)
H6_5 H -0.4588 0.4672 1.3458
C7_5 C -0.44368(16) 0.4976(3) 1.3869(3)
H7_5 H -0.4408 0.4789 1.4039
C8_5 C -0.43779(13) 0.5315(3) 1.3967(3)
C9_5 C -0.44021(13) 0.5582(3) 1.3710(3)
C10_5 C -0.45147(17) 0.5507(3) 1.3352(3)
C21_5 C -0.42428(12) 0.6537(3) 1.3722(3)
O22_5 O -0.42922(8) 0.68085(17) 1.35493(16)
N81_5 N -0.42867(10) 0.5430(2) 1.4320(2)
H81_5 H -0.4256 0.5658 1.4350
O4A_5 O -0.46848(12) 0.5755(3) 1.2791(2)
C4B_5 C -0.47532(18) 0.6033(4) 1.2555(3)
H4BA_5 H -0.4615 0.6153 1.2508
H4BB_5 H -0.4844 0.6210 1.2654
C4C_5 C -0.4912(2) 0.5861(5) 1.2194(3)
H4C_5 H -0.4818 0.5689 1.2092
C4D_5 C -0.5112(2) 0.5670(4) 1.2294(4)
H4DA_5 H -0.5050 0.5475 1.2458
H4DB_5 H -0.5197 0.5837 1.2410
H4DC_5 H -0.5219 0.5574 1.2079
C4E_5 C -0.4985(3) 0.6158(6) 1.1949(4)
H4EA_5 H -0.4848 0.6268 1.1897
H4EB_5 H -0.5090 0.6071 1.1728
H4EC_5 H -0.5067 0.6334 1.2059
Br51_5 Br -0.46993(4) 0.49709(6) 1.28018(5)
N1_6 N -0.37987(10) 0.6316(2) 1.46408(19)
C2_6 C -0.36665(13) 0.6200(3) 1.4952(3)
C3_6 C -0.35749(15) 0.6428(3) 1.5226(3)
H3_6 H -0.3481 0.6331 1.5440
C4_6 C -0.36088(15) 0.6770(3) 1.5209(3)
C5_6 C -0.37861(17) 0.7290(3) 1.4796(3)
C6_6 C -0.39255(15) 0.7394(3) 1.4459(3)
H6_6 H -0.3953 0.7640 1.4410
C7_6 C -0.40224(14) 0.7148(3) 1.4202(3)
H7_6 H -0.4111 0.7227 1.3975
C8_6 C -0.39908(12) 0.6782(2) 1.4272(3)
C9_6 C -0.38355(12) 0.6675(3) 1.4610(2)
C10_6 C -0.37433(16) 0.6926(3) 1.4876(3)
C21_6 C -0.36188(13) 0.5812(3) 1.4965(3)
O22_6 O -0.35462(9) 0.56572(18) 1.52588(16)
N81_6 N -0.40915(10) 0.65136(18) 1.40529(18)
H81_6 H -0.4055 0.6297 1.4134
O4A_6 O -0.35299(12) 0.7008(2) 1.5469(2)
C4B_6 C -0.3393(2) 0.6879(4) 1.5799(3)
H4BA_6 H -0.3251 0.6761 1.5764
H4BB_6 H -0.3483 0.6705 1.5901
C4C_6 C -0.3324(3) 0.7202(5) 1.6053(4)
H4C_6 H -0.3224 0.7379 1.5969
C4D_6 C -0.3554(4) 0.7362(6) 1.6098(5)
H4DA_6 H -0.3639 0.7472 1.5874
H4DB_6 H -0.3650 0.7174 1.6163
H4DC_6 H -0.3520 0.7542 1.6286
C4E_6 C -0.3204(4) 0.7037(6) 1.6412(4)
H4EA_6 H -0.3056 0.6931 1.6398
H4EB_6 H -0.3175 0.7222 1.6596
H4EC_6 H -0.3305 0.6854 1.6472
Br51_6 Br -0.36750(3) 0.76778(4) 1.50937(5)
N1_7 N -0.37739(9) 0.55062(17) 1.3980(2)
C2_7 C -0.38520(11) 0.5448(2) 1.3638(2)
C3_7 C -0.39164(12) 0.5114(2) 1.3485(2)
H3_7 H -0.3966 0.5091 1.3233
C4_7 C -0.39077(13) 0.4828(2) 1.3692(3)
C5_7 C -0.37976(14) 0.4588(2) 1.4338(3)
C6_7 C -0.37089(13) 0.4666(3) 1.4678(3)
H6_7 H -0.3685 0.4475 1.4844
C7_7 C -0.36467(13) 0.5010(3) 1.4813(2)
H7_7 H -0.3580 0.5051 1.5060
C8_7 C -0.36876(12) 0.5290(3) 1.4566(3)
C9_7 C -0.37624(12) 0.5210(2) 1.4198(2)
C10_7 C -0.38222(12) 0.4866(2) 1.4071(3)
C21_7 C -0.38714(12) 0.5761(2) 1.3388(3)
O22_7 O -0.39686(9) 0.57428(15) 1.30766(17)
N81_7 N -0.36648(10) 0.5645(2) 1.46596(18)
H81_7 H -0.3686 0.5788 1.4475
O4A_7 O -0.39705(10) 0.44947(16) 1.35706(17)
C4B_7 C -0.4057(2) 0.4461(2) 1.3192(3)
H4BA_7 H -0.3937 0.4538 1.3071
H4BB_7 H -0.4197 0.4612 1.3107
C4C_7 C -0.4120(3) 0.4066(3) 1.3110(4)
H4C_7 H -0.3985 0.3915 1.3235
C4D_7 C -0.4328(3) 0.3981(3) 1.3253(4)
H4DA_7 H -0.4288 0.4019 1.3511
H4DB_7 H -0.4459 0.4135 1.3140
H4DC_7 H -0.4373 0.3732 1.3202
C4E_7 C -0.4160(4) 0.4016(5) 1.2719(4)
H4EA_7 H -0.4018 0.4077 1.2647
H4EB_7 H -0.4202 0.3768 1.2658
H4EC_7 H -0.4288 0.4172 1.2595
Br51_7 Br -0.39035(2) 0.41164(3) 1.42387(4)
N1_8 N -0.35240(10) 0.65506(19) 1.3978(2)
C2_8 C -0.34121(14) 0.6785(3) 1.4204(3)
C3_8 C -0.34360(15) 0.7167(3) 1.4144(3)
H3_8 H -0.3358 0.7332 1.4319
C4_8 C -0.35755(18) 0.7281(3) 1.3823(4)
C5_8 C -0.38207(16) 0.7122(3) 1.3205(4)
C6_8 C -0.39158(15) 0.6849(3) 1.2991(3)
H6_8 H -0.3998 0.6905 1.2754
C7_8 C -0.39034(13) 0.6496(3) 1.3090(3)
H7_8 H -0.3979 0.6318 1.2928
C8_8 C -0.37824(13) 0.6408(3) 1.3422(3)
C9_8 C -0.36569(13) 0.6671(2) 1.3658(3)
C10_8 C -0.36791(15) 0.7045(3) 1.3566(3)
C21_8 C -0.32612(16) 0.6666(4) 1.4551(3)
O22_8 O -0.31876(10) 0.6869(2) 1.4798(2)
N81_8 N -0.37684(9) 0.60610(18) 1.35569(18)
H81_8 H -0.3683 0.6032 1.3776
O4A_8 O -0.36121(14) 0.7638(2) 1.3760(3)
C4B_8 C -0.3537(9) 0.7924(6) 1.4011(9)
H4BA_8 H -0.3366 0.7949 1.4065
H4BB_8 H -0.3580 0.7870 1.4236
C4C_8 C -0.3652(7) 0.8269(5) 1.3856(11)
H4C_8 H -0.3608 0.8460 1.4039
C4D_8 C -0.3915(6) 0.8235(15) 1.3752(16)
H4DA_8 H -0.3970 0.8168 1.3961
H4DB_8 H -0.3985 0.8463 1.3659
H4DC_8 H -0.3962 0.8052 1.3568
C4E_8 C -0.3567(8) 0.8372(13) 1.3534(14)
H4EA_8 H -0.3397 0.8394 1.3603
H4EB_8 H -0.3613 0.8190 1.3350
H4EC_8 H -0.3636 0.8601 1.3442
Br51_8 Br -0.38653(3) 0.75923(4) 1.30311(6)
N1_9 N -0.31612(11) 0.5654(2) 1.4390(2)
C2_9 C -0.31552(14) 0.5316(3) 1.4314(3)
C3_9 C -0.30759(16) 0.5035(3) 1.4572(3)
H3_9 H -0.3076 0.4792 1.4507
C4_9 C -0.3000(2) 0.5149(4) 1.4919(4)
C5_9 C -0.29074(17) 0.5636(4) 1.5385(3)
H5_9 H -0.2844 0.5481 1.5579
C6_9 C -0.2919(2) 0.5997(5) 1.5437(4)
H6_9 H -0.2861 0.6090 1.5670
C7_9 C -0.30100(15) 0.6221(4) 1.5174(3)
H7_9 H -0.3010 0.6468 1.5226
C8_9 C -0.31051(15) 0.6110(4) 1.4823(3)
C9_9 C -0.30895(14) 0.5739(3) 1.4730(3)
C10_9 C -0.29937(18) 0.5497(4) 1.5031(3)
C21_9 C -0.32329(14) 0.5218(3) 1.3934(3)
O22_9 O -0.32725(11) 0.4912(2) 1.3830(2)
N81_9 N -0.32178(11) 0.6316(2) 1.4544(2)
H81_9 H -0.3268 0.6208 1.4338
O4A_9 O -0.29178(18) 0.4915(3) 1.5198(3)
C4B_9 C -0.2960(4) 0.4542(4) 1.5099(4)
H4BA_9 H -0.2851 0.4461 1.4961
H4BB_9 H -0.3122 0.4509 1.4953
C4C_9 C -0.2921(4) 0.4331(5) 1.5453(5)
H4C_9 H -0.2762 0.4385 1.5605
C4D_9 C -0.2936(4) 0.3951(4) 1.5365(6)
H4DA_9 H -0.2814 0.3889 1.5247
H4DB_9 H -0.2915 0.3812 1.5584
H4DC_9 H -0.3089 0.3899 1.5206
C4E_9 C -0.3104(5) 0.4464(7) 1.5640(6)
H4EA_9 H -0.3082 0.4719 1.5689
H4EB_9 H -0.3261 0.4423 1.5487
H4EC_9 H -0.3087 0.4336 1.5865
N1_10 N -0.32023(12) 0.6137(3) 1.3448(2)
C2_10 C -0.32032(17) 0.6450(4) 1.3324(4)
C3_10 C -0.33055(19) 0.6559(5) 1.2968(4)
H3_10 H -0.3294 0.6798 1.2895
C4_10 C -0.3414(2) 0.6321(6) 1.2750(4)
C5_10 C -0.35259(19) 0.5662(6) 1.2626(3)
H5_10 H -0.3596 0.5694 1.2380
C6_10 C -0.35265(19) 0.5320(5) 1.2788(4)
H6_10 H -0.3597 0.5128 1.2642
C7_10 C -0.34336(15) 0.5257(4) 1.3132(3)
H7_10 H -0.3435 0.5024 1.3226
C8_10 C -0.33338(14) 0.5537(3) 1.3354(3)
C9_10 C -0.33189(15) 0.5888(4) 1.3213(3)
C10_10 C -0.34165(19) 0.5959(5) 1.2845(4)
C21_10 C -0.3079(2) 0.6727(4) 1.3573(4)
O22_10 O -0.30944(13) 0.7051(2) 1.3506(3)
N81_10 N -0.32465(10) 0.5500(2) 1.3712(2)
H81_10 H -0.3187 0.5697 1.3819
O4A_10 O -0.35147(15) 0.6356(4) 1.2401(3)
C4B_10 C -0.3512(3) 0.6722(6) 1.2285(5)
H4BA_10 H -0.3353 0.6814 1.2383
H4BB_10 H -0.3617 0.6858 1.2399
C4C_10 C -0.3582(5) 0.6809(8) 1.1890(6)
H4C_10 H -0.3449 0.6758 1.1782
C4D_10 C -0.3641(6) 0.7203(7) 1.1855(7)
H4DA_10 H -0.3503 0.7343 1.1972
H4DB_10 H -0.3690 0.7268 1.1603
H4DC_10 H -0.3768 0.7253 1.1969
C4E_10 C -0.3790(6) 0.6585(8) 1.1713(8)
H4EA_10 H -0.3836 0.6638 1.1458
H4EB_10 H -0.3748 0.6333 1.1747
H4EC_10 H -0.3919 0.6637 1.1820
N1_11 N -0.26726(11) 0.6211(2) 1.4396(2)
C2_11 C -0.25581(14) 0.6013(3) 1.4655(3)
C3_11 C -0.24459(14) 0.6148(3) 1.4996(3)
H3_11 H -0.2362 0.5992 1.5176
C4_11 C -0.24587(17) 0.6500(4) 1.5065(4)
C5_11 C -0.2593(2) 0.7102(4) 1.4827(5)
H5_11 H -0.2521 0.7218 1.5045
C6_11 C -0.2713(2) 0.7287(4) 1.4544(6)
H6_11 H -0.2721 0.7537 1.4567
C7_11 C -0.2820(2) 0.7143(4) 1.4232(5)
H7_11 H -0.2898 0.7292 1.4041
C8_11 C -0.28183(17) 0.6780(3) 1.4187(4)
C9_11 C -0.26851(16) 0.6557(3) 1.4467(4)
C10_11 C -0.25788(18) 0.6727(4) 1.4791(4)
C21_11 C -0.25397(13) 0.5618(3) 1.4592(3)
O22_11 O -0.24670(9) 0.54085(19) 1.48364(17)
N81_11 N -0.29399(13) 0.6599(2) 1.3879(3)
H81_11 H -0.2923 0.6367 1.3886
O4A_11 O -0.23693(14) 0.6654(3) 1.5384(3)
C4B_11 C -0.2239(5) 0.6428(7) 1.5664(4)
H4BA_11 H -0.2097 0.6340 1.5601
H4BB_11 H -0.2335 0.6221 1.5694
C4C_11 C -0.2170(4) 0.6642(7) 1.6014(6)
H4C_11 H -0.2086 0.6864 1.5980
C4D_11 C -0.2384(5) 0.6731(9) 1.6141(7)
H4DA_11 H -0.2487 0.6885 1.5966
H4DB_11 H -0.2467 0.6511 1.6168
H4DC_11 H -0.2338 0.6854 1.6370
C4E_11 C -0.2012(5) 0.6402(9) 1.6287(6)
H4EA_11 H -0.1872 0.6343 1.6206
H4EB_11 H -0.1966 0.6525 1.6516
H4EC_11 H -0.2095 0.6183 1.6314
N1_12 N -0.27106(10) 0.55023(19) 1.3533(2)
C2_12 C -0.27846(13) 0.5492(3) 1.3183(3)
C3_12 C -0.28379(15) 0.5183(3) 1.2983(3)
H3_12 H -0.2888 0.5188 1.2731
C4_12 C -0.28147(15) 0.4869(3) 1.3171(3)
C5_12 C -0.26981(16) 0.4542(3) 1.3738(3)
H5_12 H -0.2733 0.4317 1.3626
C6_12 C -0.26154(16) 0.4571(3) 1.4093(3)
H6_12 H -0.2584 0.4357 1.4226
C7_12 C -0.25720(14) 0.4887(3) 1.4278(3)
H7_12 H -0.2511 0.4889 1.4529
C8_12 C -0.26191(12) 0.5197(3) 1.4090(3)
C9_12 C -0.26896(12) 0.5187(2) 1.3706(3)
C10_12 C -0.27310(15) 0.4866(3) 1.3537(3)
C21_12 C -0.28019(15) 0.5838(3) 1.2992(3)
O22_12 O -0.29053(9) 0.58716(17) 1.26740(17)
N81_12 N -0.25971(10) 0.55320(19) 1.4246(2)
H81_12 H -0.2625 0.5712 1.4097
O4A_12 O -0.28550(13) 0.4544(2) 1.3010(2)
C4C_12 C -0.3216(2) 0.4562(4) 1.2577(3)
H4C_12 H -0.3238 0.4821 1.2614
C4B_12 C -0.29665(17) 0.4498(3) 1.2648(3)
H4BA_12 H -0.2940 0.4252 1.2576
H4BB_12 H -0.2898 0.4663 1.2504
C4D_12 C -0.3343(2) 0.4475(5) 1.2191(3)
H4DA_12 H -0.3510 0.4522 1.2154
H4DB_12 H -0.3281 0.4624 1.2029
H4DC_12 H -0.3320 0.4224 1.2142
C4E_12 C -0.3331(2) 0.4357(4) 1.2833(4)
H4EA_12 H -0.3498 0.4409 1.2773
H4EB_12 H -0.3308 0.4101 1.2808
H4EC_12 H -0.3260 0.4430 1.3078
N1_13 N -0.24123(12) 0.6492(2) 1.3715(3)
C2_13 C -0.22884(17) 0.6677(3) 1.3977(3)
C3_13 C -0.22814(16) 0.7060(3) 1.3985(3)
H3_13 H -0.2198 0.7189 1.4187
C4_13 C -0.24061(19) 0.7227(3) 1.3674(4)
C5_13 C -0.26545(18) 0.7203(3) 1.3055(4)
H5_13 H -0.2650 0.7453 1.3028
C6_13 C -0.27739(19) 0.7001(4) 1.2794(4)
H6_13 H -0.2857 0.7115 1.2581
C7_13 C -0.27859(14) 0.6623(3) 1.2812(3)
H7_13 H -0.2866 0.6485 1.2614
C8_13 C -0.26704(15) 0.6462(3) 1.3146(3)
C9_13 C -0.25359(16) 0.6667(3) 1.3419(3)
C10_13 C -0.25359(18) 0.7043(3) 1.3370(4)
C21_13 C -0.21431(16) 0.6481(3) 1.4288(3)
O22_13 O -0.20624(11) 0.66253(17) 1.4582(2)
N81_13 N -0.26832(10) 0.6104(2) 1.3203(2)
H81_13 H -0.2600 0.6032 1.3413
O4A_13 O -0.24164(14) 0.7589(2) 1.3633(3)
C4B_13 C -0.2280(2) 0.7785(3) 1.3923(4)
H4BA_13 H -0.2117 0.7701 1.3988
H4BB_13 H -0.2345 0.7767 1.4134
C4C_13 C -0.2299(4) 0.8172(4) 1.3776(7)
H4C_13 H -0.2463 0.8259 1.3698
C4D_13 C -0.2172(6) 0.8158(7) 1.3456(6)
H4DA_13 H -0.2265 0.8013 1.3262
H4DB_13 H -0.2157 0.8399 1.3370
H4DC_13 H -0.2017 0.8052 1.3542
C4E_13 C -0.2148(4) 0.8398(4) 1.4068(7)
H4EA_13 H -0.2153 0.8646 1.3988
H4EB_13 H -0.2206 0.8383 1.4282
H4EC_13 H -0.1986 0.8312 1.4121
N1_14 N -0.20947(9) 0.55148(19) 1.3928(2)
C2_14 C -0.21000(11) 0.5198(3) 1.3782(3)
C3_14 C -0.20304(12) 0.4884(2) 1.3966(3)
H3_14 H -0.2044 0.4664 1.3842
C4_14 C -0.19450(14) 0.4895(3) 1.4317(3)
C5_14 C -0.18359(14) 0.5274(3) 1.4874(3)
H5_14 H -0.1778 0.5075 1.5021
C6_14 C -0.18303(16) 0.5601(3) 1.5020(3)
H6_14 H -0.1764 0.5625 1.5268
C7_14 C -0.19161(14) 0.5905(3) 1.4828(3)
H7_14 H -0.1911 0.6130 1.4939
C8_14 C -0.20122(12) 0.5860(3) 1.4459(3)
C9_14 C -0.20130(13) 0.5533(2) 1.4285(3)
C10_14 C -0.19282(13) 0.5226(3) 1.4500(3)
C21_14 C -0.21842(12) 0.5182(3) 1.3388(3)
O22_14 O -0.22409(9) 0.49028(18) 1.32266(17)
N81_14 N -0.21187(10) 0.6138(2) 1.4230(2)
H81_14 H -0.2180 0.6071 1.4009
O4A_14 O -0.18663(10) 0.46095(18) 1.45351(18)
C4B_14 C -0.18695(19) 0.4269(2) 1.4356(3)
H4BA_14 H -0.1773 0.4282 1.4183
H4BB_14 H -0.2031 0.4208 1.4226
C4C_14 C -0.1774(2) 0.3993(3) 1.4634(3)
H4C_14 H -0.1613 0.4067 1.4765
C4D_14 C -0.1924(3) 0.3977(3) 1.4900(3)
H4DA_14 H -0.1930 0.4212 1.5005
H4DB_14 H -0.2082 0.3901 1.4778
H4DC_14 H -0.1856 0.3806 1.5089
C4E_14 C -0.1758(2) 0.3644(3) 1.4465(4)
H4EA_14 H -0.1695 0.3467 1.4649
H4EB_14 H -0.1913 0.3570 1.4328
H4EC_14 H -0.1653 0.3665 1.4306
N1_15 N -0.21286(11) 0.6174(2) 1.3077(2)
C2_15 C -0.21107(15) 0.6525(3) 1.3014(3)
C3_15 C -0.22100(16) 0.6686(3) 1.2702(4)
H3_15 H -0.2194 0.6935 1.2676
C4_15 C -0.23348(17) 0.6485(4) 1.2420(3)
C5_15 C -0.24679(17) 0.5868(4) 1.2190(3)
H5_15 H -0.2534 0.5955 1.1957
C6_15 C -0.24766(16) 0.5520(4) 1.2270(3)
H6_15 H -0.2554 0.5364 1.2085
C7_15 C -0.23784(13) 0.5374(3) 1.2607(3)
H7_15 H -0.2384 0.5125 1.2647
C8_15 C -0.22755(13) 0.5596(3) 1.2875(3)
C9_15 C -0.22507(13) 0.5976(3) 1.2804(3)
C10_15 C -0.23549(15) 0.6102(4) 1.2474(3)
C21_15 C -0.19668(18) 0.6730(3) 1.3315(4)
O22_15 O -0.19768(12) 0.7063(2) 1.3301(2)
N81_15 N -0.21835(10) 0.5501(2) 1.3234(2)
H81_15 H -0.2117 0.5674 1.3376
O4A_15 O -0.24460(12) 0.6589(3) 1.2093(2)
C4B_15 C -0.2438(2) 0.6969(4) 1.2040(4)
H4BA_15 H -0.2275 0.7047 1.2060
H4BB_15 H -0.2498 0.7097 1.2222
C4C_15 C -0.2592(3) 0.7049(5) 1.1664(5)
H4C_15 H -0.2557 0.6885 1.1481
C4D_15 C -0.2846(2) 0.7004(6) 1.1699(5)
H4DA_15 H -0.2872 0.6756 1.1754
H4DB_15 H -0.2870 0.7157 1.1890
H4DC_15 H -0.2956 0.7071 1.1474
C4E_15 C -0.2556(3) 0.7431(5) 1.1579(5)
H4EA_15 H -0.2652 0.7488 1.1341
H4EB_15 H -0.2601 0.7584 1.1755
H4EC_15 H -0.2391 0.7470 1.1587
N1_16 N -0.15902(12) 0.6048(3) 1.3988(2)
C2_16 C -0.14821(18) 0.5768(4) 1.4188(3)
C3_16 C -0.13699(19) 0.5821(4) 1.4556(4)
H3_16 H -0.1303 0.5623 1.4697
C4_16 C -0.1356(2) 0.6147(5) 1.4707(4)
C5_16 C -0.1451(3) 0.6806(5) 1.4604(4)
H5_16 H -0.1366 0.6866 1.4839
C6_16 C -0.1552(3) 0.7059(5) 1.4392(5)
H6_16 H -0.1535 0.7296 1.4479
C7_16 C -0.1683(2) 0.7003(4) 1.4048(4)
H7_16 H -0.1758 0.7194 1.3904
C8_16 C -0.16999(18) 0.6650(3) 1.3917(4)
C9_16 C -0.15790(18) 0.6372(4) 1.4130(3)
C10_16 C -0.1462(2) 0.6443(4) 1.4499(4)
C21_16 C -0.14826(16) 0.5430(4) 1.4020(4)
O22_16 O -0.14131(11) 0.5164(2) 1.4207(2)
N81_16 N -0.18386(13) 0.6552(2) 1.3588(3)
H81_16 H -0.1842 0.6321 1.3554
O4A_16 O -0.12490(19) 0.6229(4) 1.5056(3)
C4B_16 C -0.1146(5) 0.5937(7) 1.5283(5)
H4BA_16 H -0.0998 0.5866 1.5231
H4BB_16 H -0.1253 0.5730 1.5240
C4C_16 C -0.1103(6) 0.6060(9) 1.5668(6)
H4C_16 H -0.0976 0.6241 1.5716
C4D_16 C -0.1316(7) 0.6218(11) 1.5759(8)
H4DA_16 H -0.1370 0.6423 1.5605
H4DB_16 H -0.1440 0.6039 1.5722
H4DC_16 H -0.1275 0.6294 1.6008
C4E_16 C -0.1025(8) 0.5744(10) 1.5912(7)
H4EA_16 H -0.0887 0.5636 1.5858
H4EB_16 H -0.0986 0.5823 1.6160
H4EC_16 H -0.1151 0.5568 1.5874
N1_17 N -0.16650(11) 0.5601(2) 1.2990(3)
C2_17 C -0.17338(14) 0.5690(4) 1.2639(4)
C3_17 C -0.18021(17) 0.5440(4) 1.2366(4)
H3_17 H -0.1854 0.5520 1.2127
C4_17 C -0.1796(2) 0.5104(5) 1.2431(5)
C5_17 C -0.1696(2) 0.4625(4) 1.2900(5)
H5_17 H -0.1738 0.4445 1.2725
C6_17 C -0.1617(2) 0.4537(4) 1.3254(5)
H6_17 H -0.1598 0.4294 1.3319
C7_17 C -0.15633(16) 0.4793(3) 1.3516(4)
H7_17 H -0.1510 0.4728 1.3760
C8_17 C -0.15903(14) 0.5156(3) 1.3413(4)
C9_17 C -0.16624(15) 0.5252(3) 1.3057(4)
C10_17 C -0.17139(17) 0.4971(4) 1.2804(4)
C21_17 C -0.17272(15) 0.6081(4) 1.2564(3)
O22_17 O -0.18319(11) 0.6195(2) 1.2265(2)
N81_17 N -0.15563(11) 0.5434(2) 1.3666(3)
H81_17 H -0.1590 0.5647 1.3574
O4A_17 O -0.18371(14) 0.4834(3) 1.2186(3)
C4B_17 C -0.1945(2) 0.4933(5) 1.1817(4)
H4BA_17 H -0.1914 0.4743 1.1658
H4BB_17 H -0.1869 0.5153 1.1760
C4C_17 C -0.2202(3) 0.4994(6) 1.1738(5)
H4C_17 H -0.2240 0.5195 1.1881
C4D_17 C -0.2297(4) 0.5063(8) 1.1334(6)
H4DA_17 H -0.2466 0.5103 1.1280
H4DB_17 H -0.2221 0.5273 1.1265
H4DC_17 H -0.2265 0.4856 1.1200
C4E_17 C -0.2311(4) 0.4641(8) 1.1825(7)
H4EA_17 H -0.2481 0.4668 1.1777
H4EB_17 H -0.2274 0.4450 1.1677
H4EC_17 H -0.2247 0.4582 1.2077
N1_18 N -0.13056(12) 0.6525(2) 1.3410(2)
C2_18 C -0.11681(15) 0.6633(3) 1.3716(3)
C3_18 C -0.11397(16) 0.6985(3) 1.3796(3)
H3_18 H -0.1038 0.7053 1.4017
C4_18 C -0.12491(18) 0.7238(3) 1.3578(4)
C5_18 C -0.15196(18) 0.7376(3) 1.2961(4)
H5_18 H -0.1511 0.7625 1.3000
C6_18 C -0.16550(19) 0.7249(4) 1.2629(4)
H6_18 H -0.1723 0.7409 1.2442
C7_18 C -0.16846(16) 0.6898(3) 1.2587(3)
H7_18 H -0.1782 0.6812 1.2369
C8_18 C -0.15774(14) 0.6647(3) 1.2851(3)
C9_18 C -0.14209(16) 0.6759(3) 1.3175(3)
C10_18 C -0.13946(16) 0.7147(3) 1.3242(3)
C21_18 C -0.10308(16) 0.6371(3) 1.3961(3)
O22_18 O -0.09328(11) 0.6439(2) 1.42676(19)
N81_18 N -0.16046(11) 0.6280(2) 1.2832(2)
H81_18 H -0.1531 0.6162 1.3023
O4A_18 O -0.12415(13) 0.7601(2) 1.3621(2)
C4B_18 C -0.1128(2) 0.7727(3) 1.3973(4)
H4BA_18 H -0.0957 0.7709 1.4012
H4BB_18 H -0.1175 0.7579 1.4154
C4C_18 C -0.1196(3) 0.8114(4) 1.4013(4)
H4C_18 H -0.1136 0.8266 1.3845
C4D_18 C -0.1088(3) 0.8233(5) 1.4392(5)
H4DA_18 H -0.0918 0.8210 1.4443
H4DB_18 H -0.1130 0.8481 1.4420
H4DC_18 H -0.1147 0.8083 1.4557
C4E_18 C -0.1461(2) 0.8148(5) 1.3932(5)
H4EA_18 H -0.1530 0.8071 1.3687
H4EB_18 H -0.1520 0.7999 1.4097
H4EC_18 H -0.1502 0.8397 1.3959
N1_19 N -0.10547(10) 0.5514(2) 1.3341(2)
C2_19 C -0.10798(13) 0.5244(3) 1.3102(3)
C3_19 C -0.10370(16) 0.4899(3) 1.3200(4)
H3_19 H -0.1070 0.4717 1.3024
C4_19 C -0.09467(17) 0.4813(3) 1.3549(4)
C5_19 C -0.08057(19) 0.5026(4) 1.4174(4)
H5_19 H -0.0766 0.4793 1.4261
C6_19 C -0.07661(18) 0.5316(4) 1.4408(4)
H6_19 H -0.0689 0.5277 1.4651
C7_19 C -0.08378(16) 0.5667(3) 1.4293(3)
H7_19 H -0.0815 0.5861 1.4455
C8_19 C -0.09404(14) 0.5712(3) 1.3942(3)
C9_19 C -0.09680(14) 0.5434(3) 1.3691(3)
C10_19 C -0.09055(15) 0.5082(3) 1.3806(4)
C21_19 C -0.11614(14) 0.5350(3) 1.2721(4)
O22_19 O -0.12302(11) 0.51083(19) 1.2500(2)
N81_19 N -0.10364(11) 0.6043(2) 1.3802(2)
H81_19 H -0.1112 0.6038 1.3576
O4A_19 O -0.08841(12) 0.4478(2) 1.3683(2)
C4B_19 C -0.0942(2) 0.4189(3) 1.3435(4)
H4BA_19 H -0.0864 0.4223 1.3240
H4BB_19 H -0.1112 0.4182 1.3331
C4C_19 C -0.0863(3) 0.3843(3) 1.3625(5)
H4C_19 H -0.0946 0.3799 1.3815
C4D_19 C -0.0921(3) 0.3544(3) 1.3335(5)
H4DA_19 H -0.0873 0.3313 1.3446
H4DB_19 H -0.1089 0.3542 1.3227
H4DC_19 H -0.0838 0.3591 1.3152
C4E_19 C -0.0598(3) 0.3847(4) 1.3784(6)
H4EA_19 H -0.0549 0.3621 1.3906
H4EB_19 H -0.0519 0.3879 1.3594
H4EC_19 H -0.0557 0.4043 1.3955
N1_20 N -0.10701(12) 0.6378(3) 1.2652(2)
C2_20 C -0.10407(16) 0.6733(3) 1.2669(4)
C3_20 C -0.11453(19) 0.6967(4) 1.2388(4)
H3_20 H -0.1126 0.7217 1.2415
C4_20 C -0.1276(2) 0.6821(4) 1.2073(4)
C5_20 C -0.1417(2) 0.6273(5) 1.1733(4)
H5_20 H -0.1492 0.6410 1.1530
C6_20 C -0.1436(2) 0.5902(5) 1.1706(4)
H6_20 H -0.1506 0.5790 1.1485
C7_20 C -0.13501(15) 0.5703(4) 1.2009(3)
H7_20 H -0.1370 0.5453 1.2000
C8_20 C -0.12366(15) 0.5859(3) 1.2324(3)
C9_20 C -0.11948(15) 0.6237(3) 1.2348(3)
C10_20 C -0.12962(18) 0.6454(4) 1.2038(4)
C21_20 C -0.08991(18) 0.6892(4) 1.2988(4)
O22_20 O -0.08968(13) 0.7232(2) 1.3014(3)
N81_20 N -0.11549(10) 0.5689(2) 1.2651(2)
H81_20 H -0.1091 0.5827 1.2833
O4A_20 O -0.13884(14) 0.6993(3) 1.1774(3)
C4B_20 C -0.1370(2) 0.7377(4) 1.1815(4)
H4BA_20 H -0.1207 0.7458 1.1849
H4BB_20 H -0.1429 0.7458 1.2019
C4C_20 C -0.1528(3) 0.7517(5) 1.1455(5)
H4C_20 H -0.1487 0.7422 1.1238
C4D_20 C -0.1786(3) 0.7412(6) 1.1489(7)
H4DA_20 H -0.1805 0.7153 1.1473
H4DB_20 H -0.1807 0.7495 1.1718
H4DC_20 H -0.1903 0.7525 1.1295
C4E_20 C -0.1525(4) 0.7922(4) 1.1484(6)
H4EA_20 H -0.1622 0.8024 1.1264
H4EB_20 H -0.1587 0.7993 1.1685
H4EC_20 H -0.1365 0.8008 1.1522
N1_21 N -0.05128(12) 0.6167(3) 1.3634(2)
C2_21 C -0.04019(17) 0.5919(4) 1.3839(3)
C3_21 C -0.02636(18) 0.5956(4) 1.4197(3)
H3_21 H -0.0190 0.5759 1.4332
C4_21 C -0.0244(3) 0.6293(6) 1.4331(4)
C5_21 C -0.0340(3) 0.6956(6) 1.4226(5)
H5_21 H -0.0237 0.7023 1.4446
C6_21 C -0.0458(3) 0.7203(6) 1.4022(6)
H6_21 H -0.0448 0.7439 1.4112
C7_21 C -0.0595(2) 0.7144(4) 1.3688(4)
H7_21 H -0.0670 0.7332 1.3540
C8_21 C -0.06217(18) 0.6758(4) 1.3568(4)
C9_21 C -0.04958(17) 0.6501(4) 1.3777(3)
C10_21 C -0.0359(2) 0.6580(5) 1.4128(4)
C21_21 C -0.03975(14) 0.5536(4) 1.3704(3)
O22_21 O -0.03196(11) 0.5300(2) 1.39106(19)
N81_21 N -0.07642(13) 0.6688(2) 1.3226(3)
H81_21 H -0.0762 0.6465 1.3160
O4A_21 O -0.01165(18) 0.6388(4) 1.4663(3)
C4B_21 C -0.0006(8) 0.6030(7) 1.4813(10)
H4BA_21 H 0.0041 0.5952 1.4598
H4BB_21 H 0.0140 0.6128 1.4967
C4C_21 C 0.0007(6) 0.5668(9) 1.4990(9)
H4C_21 H -0.0064 0.5701 1.5196
C4D_21 C 0.0249(5) 0.5521(11) 1.5147(10)
H4DA_21 H 0.0345 0.5703 1.5296
H4DB_21 H 0.0238 0.5312 1.5293
H4DC_21 H 0.0320 0.5453 1.4955
C4E_21 C -0.0137(8) 0.5383(10) 1.4763(10)
H4EA_21 H -0.0294 0.5474 1.4658
H4EB_21 H -0.0064 0.5316 1.4572
H4EC_21 H -0.0146 0.5175 1.4910
N1_22 N -0.06104(9) 0.55324(19) 1.2629(2)
C2_22 C -0.06777(11) 0.5556(3) 1.2285(3)
C3_22 C -0.07088(13) 0.5264(3) 1.2047(3)
H3_22 H -0.0764 0.5297 1.1797
C4_22 C -0.06569(15) 0.4938(3) 1.2190(3)
C5_22 C -0.05226(17) 0.4560(3) 1.2727(4)
H5_22 H -0.0533 0.4351 1.2587
C6_22 C -0.04476(18) 0.4544(3) 1.3086(4)
H6_22 H -0.0406 0.4320 1.3196
C7_22 C -0.04289(15) 0.4849(3) 1.3305(3)
H7_22 H -0.0374 0.4827 1.3557
C8_22 C -0.04908(13) 0.5180(3) 1.3151(3)
C9_22 C -0.05652(13) 0.5204(3) 1.2771(3)
C10_22 C -0.05846(13) 0.4894(3) 1.2563(3)
C21_22 C -0.07115(14) 0.5925(3) 1.2123(3)
O22_22 O -0.08246(9) 0.59682(17) 1.18062(17)
N81_22 N -0.04815(10) 0.5496(2) 1.3351(2)
H81_22 H -0.0537 0.5689 1.3231
O4A_22 O -0.06610(11) 0.4631(2) 1.1997(2)
C4B_22 C -0.0708(2) 0.4686(4) 1.1618(3)
H4BA_22 H -0.0598 0.4863 1.1564
H4BB_22 H -0.0869 0.4776 1.1524
C4C_22 C -0.0679(3) 0.4336(5) 1.1451(4)
H4C_22 H -0.0794 0.4162 1.1502
C4D_22 C -0.0433(2) 0.4195(4) 1.1600(4)
H4DA_22 H -0.0416 0.3966 1.1489
H4DB_22 H -0.0320 0.4364 1.1549
H4DC_22 H -0.0404 0.4163 1.1858
C4E_22 C -0.0723(5) 0.4385(6) 1.1050(4)
H4EA_22 H -0.0704 0.4157 1.0939
H4EB_22 H -0.0881 0.4474 1.0953
H4EC_22 H -0.0611 0.4557 1.1000
N1_23 N -0.03271(10) 0.65415(18) 1.28440(19)
C2_23 C -0.01900(13) 0.6712(3) 1.3116(2)
C3_23 C -0.01725(14) 0.7085(3) 1.3131(2)
H3_23 H -0.0071 0.7200 1.3328
C4_23 C -0.03026(14) 0.7272(3) 1.2859(3)
C5_23 C -0.05892(15) 0.7278(3) 1.2241(3)
H5_23 H -0.0585 0.7529 1.2223
C6_23 C -0.07223(15) 0.7091(3) 1.1976(3)
H6_23 H -0.0811 0.7210 1.1771
C7_23 C -0.07323(13) 0.6722(3) 1.1996(3)
H7_23 H -0.0832 0.6595 1.1806
C8_23 C -0.06059(12) 0.6537(3) 1.2278(2)
C9_23 C -0.04582(12) 0.6728(2) 1.2573(2)
C10_23 C -0.04507(14) 0.7106(3) 1.2556(3)
C21_23 C -0.00359(14) 0.6494(3) 1.3405(3)
O22_23 O 0.00559(9) 0.66159(16) 1.37008(17)
N81_23 N -0.06071(10) 0.6176(2) 1.23400(18)
H81_23 H -0.0528 0.6105 1.2552
O4A_23 O -0.02966(11) 0.76345(18) 1.28327(19)
C4B_23 C -0.01475(19) 0.7820(2) 1.3124(3)
H4BA_23 H 0.0011 0.7718 1.3177
H4BB_23 H -0.0208 0.7798 1.3338
C4C_23 C -0.0140(2) 0.8205(3) 1.3022(4)
H4C_23 H -0.0303 0.8300 1.2963
C4D_23 C 0.0003(3) 0.8414(3) 1.3344(3)
H4DA_23 H 0.0009 0.8665 1.3281
H4DB_23 H -0.0069 0.8391 1.3544
H4DC_23 H 0.0162 0.8318 1.3414
C4E_23 C -0.0043(2) 0.8256(3) 1.2701(3)
H4EA_23 H -0.0041 0.8510 1.2644
H4EB_23 H 0.0117 0.8163 1.2753
H4EC_23 H -0.0140 0.8129 1.2497
N1_24 N 0.00019(9) 0.55614(18) 1.29611(19)
C2_24 C 0.00070(12) 0.5270(2) 1.2778(3)
C3_24 C 0.00923(15) 0.4936(2) 1.2934(3)
H3_24 H 0.0088 0.4730 1.2790
C4_24 C 0.01782(17) 0.4922(3) 1.3284(3)
C5_24 C 0.02838(16) 0.5240(3) 1.3863(3)
H5_24 H 0.0342 0.5030 1.3991
C6_24 C 0.02951(15) 0.5552(3) 1.4038(3)
H6_24 H 0.0373 0.5558 1.4284
C7_24 C 0.01932(13) 0.5882(3) 1.3866(2)
H7_24 H 0.0199 0.6097 1.3997
C8_24 C 0.00887(12) 0.5868(3) 1.3508(2)
C9_24 C 0.00896(12) 0.5546(3) 1.3315(3)
C10_24 C 0.01874(14) 0.5221(3) 1.3497(3)
C21_24 C -0.00767(13) 0.5268(3) 1.2382(3)
O22_24 O -0.01066(9) 0.50212(18) 1.21912(18)
N81_24 N -0.00190(9) 0.61538(19) 1.33049(17)
H81_24 H -0.0085 0.6106 1.3080
O4A_24 O 0.02677(14) 0.4621(2) 1.3467(2)
C4B_24 C 0.0213(7) 0.4296(5) 1.3273(7)
H4BA_24 H 0.0318 0.4271 1.3111
H4BB_24 H 0.0051 0.4309 1.3123
C4C_24 C 0.0237(6) 0.3965(6) 1.3504(7)
H4C_24 H 0.0397 0.3962 1.3668
C4D_24 C 0.0062(6) 0.3971(8) 1.3720(8)
H4DA_24 H 0.0087 0.4182 1.3872
H4DB_24 H -0.0095 0.3976 1.3562
H4DC_24 H 0.0081 0.3757 1.3869
C4E_24 C 0.0213(7) 0.3645(6) 1.3259(8)
H4EA_24 H 0.0332 0.3656 1.3124
H4EB_24 H 0.0233 0.3427 1.3401
H4EC_24 H 0.0057 0.3645 1.3093
O123_49 O -0.01074(8) 0.56236(15) 1.22669(15)
N1_25 N -0.00465(9) 0.62902(19) 1.21431(17)
C2_25 C -0.01836(12) 0.6114(3) 1.1885(2)
C3_25 C -0.03218(13) 0.6265(3) 1.1568(2)
H3_25 H -0.0414 0.6120 1.1387
C4_25 C -0.03190(15) 0.6626(3) 1.1531(3)
C5_25 C -0.01693(16) 0.7206(3) 1.1797(3)
H5_25 H -0.0261 0.7333 1.1600
C6_25 C -0.00301(15) 0.7379(3) 1.2075(3)
H6_25 H -0.0023 0.7631 1.2063
C7_25 C 0.01039(13) 0.7212(3) 1.2381(3)
H7_25 H 0.0193 0.7345 1.2576
C8_25 C 0.01005(13) 0.6841(2) 1.2385(2)
C9_25 C -0.00422(12) 0.6650(3) 1.2102(2)
C10_25 C -0.01754(13) 0.6831(3) 1.1805(2)
C21_25 C -0.02047(14) 0.5714(3) 1.1910(3)
O22_25 O -0.02938(10) 0.55152(18) 1.16819(17)
N81_25 N 0.02401(10) 0.66322(18) 1.26668(17)
H81_25 H 0.0234 0.6402 1.2626
O4A_25 O -0.04484(12) 0.6807(2) 1.12509(17)
C4B_25 C -0.0584(2) 0.6608(3) 1.0956(3)
H4BA_25 H -0.0696 0.6452 1.1035
H4BB_25 H -0.0481 0.6458 1.0851
C4C_25 C -0.0714(3) 0.6874(5) 1.0684(4)
H4C_25 H -0.0607 0.7036 1.0595
C4D_25 C -0.0873(4) 0.6654(6) 1.0383(4)
H4DA_25 H -0.0961 0.6814 1.0199
H4DB_25 H -0.0777 0.6494 1.0279
H4DC_25 H -0.0982 0.6513 1.0481
C4E_25 C -0.0887(5) 0.7081(7) 1.0861(5)
H4EA_25 H -0.0975 0.7256 1.0692
H4EB_25 H -0.0996 0.6912 1.0924
H4EC_25 H -0.0799 0.7202 1.1075
N1_26 N 0.05049(9) 0.6116(2) 1.30061(17)
C2_26 C 0.05040(12) 0.6417(3) 1.3184(2)
C3_26 C 0.06078(13) 0.6452(3) 1.3544(2)
H3_26 H 0.0606 0.6675 1.3658
C4_26 C 0.07090(16) 0.6174(4) 1.3730(3)
C5_26 C 0.08194(17) 0.5534(4) 1.3727(3)
H5_26 H 0.0894 0.5538 1.3974
C6_26 C 0.08107(15) 0.5228(3) 1.3540(3)
H6_26 H 0.0874 0.5018 1.3663
C7_26 C 0.07112(13) 0.5211(3) 1.3170(3)
H7_26 H 0.0712 0.4996 1.3042
C8_26 C 0.06147(12) 0.5511(3) 1.3000(3)
C9_26 C 0.06145(12) 0.5830(3) 1.3187(2)
C10_26 C 0.07197(14) 0.5838(3) 1.3559(3)
C21_26 C 0.03777(12) 0.6724(3) 1.2980(2)
O22_26 O 0.04029(9) 0.70296(19) 1.30969(17)
N81_26 N 0.05200(9) 0.55412(18) 1.26304(19)
H81_26 H 0.0469 0.5754 1.2555
O4A_26 O 0.08155(12) 0.6162(2) 1.40837(18)
C4B_26 C 0.0802(2) 0.6477(4) 1.4285(3)
H4BA_26 H 0.0637 0.6539 1.4267
H4BB_26 H 0.0877 0.6678 1.4192
C4C_26 C 0.0928(3) 0.6405(5) 1.4671(3)
H4C_26 H 0.0863 0.6191 1.4763
C4D_26 C 0.0908(4) 0.6725(6) 1.4884(4)
H4DA_26 H 0.0989 0.6682 1.5134
H4DB_26 H 0.0979 0.6928 1.4795
H4DC_26 H 0.0743 0.6775 1.4865
C4E_26 C 0.1192(3) 0.6352(5) 1.4685(5)
H4EA_26 H 0.1210 0.6141 1.4545
H4EB_26 H 0.1251 0.6561 1.4585
H4EC_26 H 0.1281 0.6319 1.4932
N1_27 N 0.04092(9) 0.5785(2) 1.19675(17)
C2_27 C 0.03927(12) 0.5435(3) 1.2006(2)
C4_27 C 0.01902(15) 0.5335(3) 1.1410(3)
C3_27 C 0.02908(14) 0.5199(3) 1.1739(3)
H3_27 H 0.0291 0.4951 1.1783
C5_27 C 0.00815(16) 0.5863(4) 1.1022(3)
H5_27 H 0.0001 0.5723 1.0826
C6_27 C 0.00930(15) 0.6217(4) 1.0996(3)
H6_27 H 0.0014 0.6323 1.0777
C7_27 C 0.02146(14) 0.6445(3) 1.1272(2)
H7_27 H 0.0219 0.6695 1.1239
C8_27 C 0.03251(12) 0.6289(3) 1.1591(2)
C9_27 C 0.03082(12) 0.5918(3) 1.1639(2)
C10_27 C 0.01913(14) 0.5709(3) 1.1346(3)
C21_27 C 0.04968(13) 0.5294(3) 1.2377(3)
O22_27 O 0.05409(9) 0.49793(17) 1.24293(17)
N81_27 N 0.04619(10) 0.6469(2) 1.18803(19)
H81_27 H 0.0533 0.6334 1.2060
O4A_27 O 0.00821(12) 0.5133(2) 1.11236(18)
C4B_27 C 0.0040(6) 0.4766(5) 1.1167(8)
H4BA_27 H -0.0043 0.4728 1.1355
H4BB_27 H 0.0187 0.4629 1.1226
C4C_27 C -0.0112(6) 0.4664(7) 1.0802(8)
H4C_27 H -0.0037 0.4749 1.0613
C4D_27 C -0.0123(6) 0.4264(7) 1.0797(9)
H4DA_27 H 0.0034 0.4166 1.0833
H4DB_27 H -0.0191 0.4181 1.0988
H4DC_27 H -0.0221 0.4184 1.0567
C4E_27 C -0.0351(6) 0.4832(8) 1.0749(8)
H4EA_27 H -0.0335 0.5091 1.0754
H4EB_27 H -0.0450 0.4758 1.0518
H4EC_27 H -0.0421 0.4755 1.0940
N1_28 N 0.07868(10) 0.66324(17) 1.24656(19)
C2_28 C 0.06737(13) 0.6908(3) 1.2290(2)
C3_28 C 0.06830(14) 0.7259(3) 1.2406(3)
H3_28 H 0.0601 0.7444 1.2260
C4_28 C 0.08159(16) 0.7321(3) 1.2738(3)
C5_28 C 0.10754(14) 0.7084(3) 1.3306(3)
H5_28 H 0.1088 0.7310 1.3418
C6_28 C 0.11903(14) 0.6799(3) 1.3486(3)
H6_28 H 0.1280 0.6834 1.3723
C7_28 C 0.11839(12) 0.6464(3) 1.3344(2)
H7_28 H 0.1265 0.6272 1.3480
C8_28 C 0.10516(12) 0.6415(2) 1.2984(2)
C9_28 C 0.09247(13) 0.6704(2) 1.2795(2)
C10_28 C 0.09409(14) 0.7047(3) 1.2960(3)
C21_28 C 0.05039(13) 0.6822(3) 1.1931(2)
O22_28 O 0.04201(10) 0.70569(17) 1.17168(17)
N81_28 N 0.10430(9) 0.60956(18) 1.28019(17)
H81_28 H 0.0961 0.6102 1.2579
O4A_28 O 0.08441(10) 0.76487(19) 1.2900(2)
C4B_28 C 0.07175(19) 0.7939(3) 1.2702(4)
H4BA_28 H 0.0548 0.7892 1.2651
H4BB_28 H 0.0760 0.7965 1.2473
C4C_28 C 0.0775(3) 0.8276(4) 1.2915(5)
H4C_28 H 0.0945 0.8319 1.2947
C4D_28 C 0.0651(2) 0.8584(3) 1.2712(5)
H4DA_28 H 0.0690 0.8801 1.2855
H4DB_28 H 0.0698 0.8611 1.2490
H4DC_28 H 0.0482 0.8544 1.2659
C4E_28 C 0.0737(6) 0.8223(6) 1.3283(5)
H4EA_28 H 0.0825 0.8014 1.3394
H4EB_28 H 0.0791 0.8434 1.3428
H4EC_28 H 0.0571 0.8186 1.3264
N1_29 N 0.10190(9) 0.55910(18) 1.23008(19)
C2_29 C 0.11007(12) 0.5494(2) 1.2630(2)
C3_29 C 0.11530(14) 0.5139(3) 1.2736(3)
H3_29 H 0.1217 0.5083 1.2980
C4_29 C 0.11128(19) 0.4883(3) 1.2494(4)
C5_29 C 0.0944(2) 0.4713(3) 1.1847(4)
H5_29 H 0.0959 0.4466 1.1897
C6_29 C 0.0854(2) 0.4830(4) 1.1503(4)
H6_29 H 0.0811 0.4661 1.1317
C7_29 C 0.08266(16) 0.5186(4) 1.1425(3)
H7_29 H 0.0764 0.5259 1.1185
C8_29 C 0.08866(14) 0.5431(3) 1.1679(3)
C9_29 C 0.09763(13) 0.5332(3) 1.2051(3)
C10_29 C 0.10137(17) 0.4968(3) 1.2130(4)
C21_29 C 0.11409(13) 0.5774(2) 1.2912(3)
O22_29 O 0.12470(8) 0.57157(15) 1.32225(16)
N81_29 N 0.08755(10) 0.5796(2) 1.1617(2)
H81_29 H 0.0924 0.5926 1.1810
O4A_29 O 0.11514(16) 0.45309(19) 1.2548(3)
C4B_29 C 0.1243(7) 0.4430(6) 1.2916(5)
H4BA_29 H 0.1132 0.4521 1.3046
H4BB_29 H 0.1389 0.4567 1.3003
C4C_29 C 0.1300(6) 0.4047(6) 1.3044(8)
H4C_29 H 0.1453 0.4045 1.3226
C4D_29 C 0.1116(8) 0.3910(10) 1.3212(11)
H4DA_29 H 0.1107 0.4064 1.3412
H4DB_29 H 0.0965 0.3909 1.3036
H4DC_29 H 0.1156 0.3668 1.3300
C4E_29 C 0.1320(8) 0.3818(7) 1.2738(9)
H4EA_29 H 0.1441 0.3914 1.2633
H4EB_29 H 0.1361 0.3576 1.2821
H4EC_29 H 0.1170 0.3816 1.2558
N1_30 N 0.09868(11) 0.6476(2) 1.1644(2)
C2_30 C 0.08494(16) 0.6371(4) 1.1356(3)
C3_30 C 0.07356(17) 0.6603(4) 1.1065(3)
H3_30 H 0.0640 0.6512 1.0849
C4_30 C 0.0774(2) 0.6958(5) 1.1118(5)
C5_30 C 0.0928(2) 0.7448(4) 1.1505(4)
H5_30 H 0.0856 0.7620 1.1334
C6_30 C 0.1064(2) 0.7544(4) 1.1831(4)
H6_30 H 0.1068 0.7789 1.1890
C7_30 C 0.11987(18) 0.7313(3) 1.2087(3)
H7_30 H 0.1301 0.7398 1.2301
C8_30 C 0.11723(16) 0.6951(3) 1.2008(3)
C9_30 C 0.10200(16) 0.6833(3) 1.1685(3)
C10_30 C 0.0903(2) 0.7086(4) 1.1437(4)
C21_30 C 0.08011(14) 0.5992(4) 1.1305(3)
O22_30 O 0.07116(11) 0.5855(2) 1.10210(19)
N81_30 N 0.12999(11) 0.66851(19) 1.2233(2)
H81_30 H 0.1272 0.6468 1.2149
O4A_30 O 0.06741(19) 0.7214(3) 1.0882(3)
C4B_30 C 0.0582(4) 0.7096(6) 1.0533(5)
H4BA_30 H 0.0411 0.7085 1.0494
H4BB_30 H 0.0637 0.6849 1.0520
C4C_30 C 0.0631(4) 0.7292(8) 1.0227(7)
H4C_30 H 0.0598 0.7108 1.0035
C4D_30 C 0.0444(5) 0.7554(10) 1.0092(11)
H4DA_30 H 0.0476 0.7682 0.9891
H4DB_30 H 0.0294 0.7431 1.0015
H4DC_30 H 0.0438 0.7722 1.0282
C4E_30 C 0.0874(4) 0.7419(4) 1.0223(4)
H4EA_30 H 0.0987 0.7231 1.0316
H4EB_30 H 0.0878 0.7476 0.9979
H4EC_30 H 0.0913 0.7631 1.0373
N1_31 N 0.15385(9) 0.6099(2) 1.24447(18)
C2_31 C 0.15654(13) 0.6359(3) 1.2671(3)
C3_31 C 0.16858(13) 0.6339(3) 1.3032(3)
H3_31 H 0.1700 0.6540 1.3183
C4_31 C 0.17802(15) 0.6021(3) 1.3155(3)
C5_31 C 0.18410(16) 0.5380(3) 1.3037(3)
H5_31 H 0.1922 0.5337 1.3278
C6_31 C 0.18066(16) 0.5106(3) 1.2793(3)
H6_31 H 0.1861 0.4875 1.2869
C7_31 C 0.16958(14) 0.5159(3) 1.2443(3)
H7_31 H 0.1675 0.4966 1.2281
C8_31 C 0.16143(13) 0.5493(2) 1.2323(2)
C9_31 C 0.16359(12) 0.5776(3) 1.2568(2)
C10_31 C 0.17541(14) 0.5727(3) 1.2927(3)
C21_31 C 0.14525(15) 0.6703(3) 1.2542(3)
O22_31 O 0.15008(10) 0.69828(17) 1.27225(19)
N81_31 N 0.15087(9) 0.55694(18) 1.19631(18)
H81_31 H 0.1467 0.5793 1.1919
O4A_31 O 0.19069(11) 0.5954(2) 1.34969(18)
C4B_31 C 0.1930(2) 0.6259(4) 1.3733(3)
H4BA_31 H 0.1775 0.6340 1.3751
H4BB_31 H 0.2007 0.6458 1.3638
C4C_31 C 0.2073(3) 0.6154(5) 1.4086(3)
H4C_31 H 0.2005 0.5937 1.4169
C4E_31 C 0.2072(3) 0.6462(5) 1.4347(3)
H4EA_31 H 0.2166 0.6397 1.4584
H4EB_31 H 0.2137 0.6675 1.4264
H4EC_31 H 0.1911 0.6511 1.4358
C4D_31 C 0.2321(3) 0.6078(6) 1.4065(5)
H4DA_31 H 0.2416 0.6008 1.4300
H4DB_31 H 0.2320 0.5885 1.3895
H4DC_31 H 0.2387 0.6292 1.3985
N1_32 N 0.13922(10) 0.5899(2) 1.13350(19)
C2_32 C 0.13673(13) 0.5557(3) 1.1328(3)
C3_32 C 0.12739(14) 0.5344(3) 1.1033(3)
H3_32 H 0.1271 0.5092 1.1052
C4_32 C 0.11882(17) 0.5508(5) 1.0720(3)
C5_32 C 0.1099(2) 0.6105(5) 1.0384(4)
H5_32 H 0.1019 0.5997 1.0166
C6_32 C 0.1122(2) 0.6455(5) 1.0407(4)
H6_32 H 0.1054 0.6591 1.0201
C7_32 C 0.12384(15) 0.6638(4) 1.0707(3)
H7_32 H 0.1254 0.6890 1.0704
C8_32 C 0.13318(16) 0.6443(4) 1.1015(3)
C9_32 C 0.13043(14) 0.6072(4) 1.1018(3)
C10_32 C 0.11982(17) 0.5888(5) 1.0701(3)
C21_32 C 0.14621(13) 0.5359(3) 1.1680(3)
O22_32 O 0.14879(10) 0.5032(2) 1.16954(17)
N81_32 N 0.14658(12) 0.6600(3) 1.1325(2)
H81_32 H 0.1523 0.6453 1.1502
O4A_32 O 0.11000(16) 0.5367(4) 1.0396(2)
C4B_32 C 0.1112(3) 0.4994(4) 1.0396(4)
H4BA_32 H 0.0981 0.4894 1.0481
H4BB_32 H 0.1260 0.4916 1.0561
C4C_32 C 0.1100(4) 0.4856(6) 1.0030(5)
H4C_32 H 0.0944 0.4918 0.9872
C4D_32 C 0.1289(4) 0.5030(6) 0.9880(4)
H4DA_32 H 0.1279 0.4937 0.9641
H4DB_32 H 0.1265 0.5288 0.9868
H4DC_32 H 0.1443 0.4976 1.0035
C4E_32 C 0.1129(5) 0.4456(5) 1.0033(5)
H4EA_32 H 0.1120 0.4373 0.9791
H4EB_32 H 0.1280 0.4391 1.0189
H4EC_32 H 0.1004 0.4345 1.0119
N1_33 N 0.18005(12) 0.6704(2) 1.1904(2)
C2_33 C 0.16898(17) 0.6988(3) 1.1752(3)
C3_33 C 0.1725(2) 0.7342(3) 1.1916(4)
H3_33 H 0.1653 0.7549 1.1798
C4_33 C 0.1865(2) 0.7352(3) 1.2237(4)
C5_33 C 0.21254(19) 0.7062(3) 1.2772(3)
H5_33 H 0.2151 0.7279 1.2901
C6_33 C 0.22288(18) 0.6780(3) 1.2939(3)
H6_33 H 0.2316 0.6791 1.3180
C7_33 C 0.22048(14) 0.6456(3) 1.2740(3)
H7_33 H 0.2283 0.6249 1.2850
C8_33 C 0.20720(14) 0.6435(3) 1.2396(3)
C9_33 C 0.19500(16) 0.6737(3) 1.2240(3)
C10_33 C 0.19790(18) 0.7079(3) 1.2419(3)
C21_33 C 0.15214(19) 0.6946(4) 1.1395(4)
O22_33 O 0.14401(12) 0.7194(2) 1.1215(2)
N81_33 N 0.20475(10) 0.6137(2) 1.21872(19)
H81_33 H 0.1954 0.6164 1.1973
O4A_33 O 0.19070(17) 0.7673(2) 1.2409(3)
C4B_33 C 0.1911(5) 0.8024(5) 1.2279(10)
H4BA_33 H 0.1964 0.8024 1.2057
H4BB_33 H 0.2017 0.8176 1.2457
C4C_33 C 0.1664(5) 0.8153(7) 1.2210(10)
H4C_33 H 0.1589 0.8069 1.2398
C4D_33 C 0.1534(8) 0.8017(12) 1.1840(14)
H4DA_33 H 0.1371 0.8097 1.1785
H4DB_33 H 0.1609 0.8111 1.1660
H4DC_33 H 0.1539 0.7757 1.1837
C4E_33 C 0.1668(5) 0.8567(5) 1.2192(8)
H4EA_33 H 0.1508 0.8658 1.2148
H4EB_33 H 0.1761 0.8662 1.2419
H4EC_33 H 0.1736 0.8642 1.1999
N1_34 N 0.20033(11) 0.5692(2) 1.1622(2)
C2_34 C 0.20877(13) 0.5561(3) 1.1939(3)
C3_34 C 0.21362(15) 0.5201(3) 1.2019(3)
H3_34 H 0.2202 0.5123 1.2256
C4_34 C 0.2085(2) 0.4969(3) 1.1741(4)
C5_34 C 0.1920(2) 0.4860(4) 1.1096(4)
H5_34 H 0.1938 0.4610 1.1124
C6_34 C 0.18253(18) 0.5006(4) 1.0773(4)
H6_34 H 0.1780 0.4853 1.0572
C7_34 C 0.17918(14) 0.5379(3) 1.0721(3)
H7_34 H 0.1719 0.5469 1.0491
C8_34 C 0.18618(13) 0.5605(3) 1.0995(3)
C9_34 C 0.19525(13) 0.5465(3) 1.1343(3)
C10_34 C 0.19876(16) 0.5087(3) 1.1380(4)
C21_34 C 0.21424(14) 0.5807(3) 1.2252(3)
O22_34 O 0.22566(10) 0.57200(18) 1.25467(19)
N81_34 N 0.18596(10) 0.5966(2) 1.0968(2)
H81_34 H 0.1913 0.6079 1.1170
O4A_34 O 0.21236(17) 0.4612(2) 1.1769(3)
C4B_34 C 0.2189(5) 0.4484(6) 1.2134(6)
H4BA_34 H 0.2058 0.4513 1.2246
H4BB_34 H 0.2324 0.4619 1.2274
C4C_34 C 0.2252(6) 0.4089(6) 1.2120(8)
H4C_34 H 0.2110 0.3939 1.2036
C4D_34 C 0.2417(8) 0.4046(8) 1.1881(11)
H4DA_34 H 0.2458 0.3794 1.1871
H4DB_34 H 0.2341 0.4130 1.1641
H4DC_34 H 0.2559 0.4185 1.1977
C4E_34 C 0.2387(8) 0.3990(7) 1.2506(8)
H4EA_34 H 0.2283 0.4016 1.2665
H4EB_34 H 0.2441 0.3743 1.2512
H4EC_34 H 0.2521 0.4148 1.2584
N1_35 N 0.19805(11) 0.6650(2) 1.10399(19)
C2_35 C 0.18378(14) 0.6570(3) 1.0739(3)
C3_35 C 0.17252(14) 0.6793(3) 1.0468(2)
H3_35 H 0.1626 0.6708 1.0252
C4_35 C 0.17699(15) 0.7159(3) 1.0539(3)
C5_35 C 0.19568(17) 0.7628(3) 1.0950(3)
H5_35 H 0.1886 0.7808 1.0787
C6_35 C 0.20975(17) 0.7716(3) 1.1272(3)
H6_35 H 0.2115 0.7960 1.1336
C7_35 C 0.22167(15) 0.7464(3) 1.1514(3)
H7_35 H 0.2320 0.7535 1.1732
C8_35 C 0.21804(13) 0.7102(3) 1.1427(2)
C9_35 C 0.20191(13) 0.7005(3) 1.1101(3)
C10_35 C 0.19170(15) 0.7270(3) 1.0860(3)
C21_35 C 0.17859(14) 0.6181(3) 1.0673(3)
O22_35 O 0.16857(9) 0.60595(19) 1.03777(18)
N81_35 N 0.22985(10) 0.6828(2) 1.16253(18)
H81_35 H 0.2269 0.6617 1.1526
O4A_35 O 0.16803(11) 0.7423(2) 1.02994(19)
C4B_35 C 0.15259(17) 0.7326(3) 0.9964(3)
H4BA_35 H 0.1388 0.7201 1.0007
H4BB_35 H 0.1607 0.7161 0.9837
C4C_35 C 0.1446(2) 0.7652(4) 0.9736(3)
H4C_35 H 0.1377 0.7827 0.9873
C4D_35 C 0.12629(19) 0.7541(4) 0.9403(3)
H4DA_35 H 0.1211 0.7750 0.9254
H4DB_35 H 0.1331 0.7367 0.9269
H4DC_35 H 0.1130 0.7433 0.9471
C4E_35 C 0.1654(2) 0.7820(4) 0.9635(3)
H4EA_35 H 0.1602 0.8030 0.9487
H4EB_35 H 0.1771 0.7890 0.9851
H4EC_35 H 0.1723 0.7648 0.9501
N1_36 N 0.25308(11) 0.6222(3) 1.1817(2)
C2_36 C 0.25612(13) 0.6479(3) 1.2060(3)
C3_36 C 0.26875(14) 0.6429(4) 1.2413(3)
H3_36 H 0.2710 0.6619 1.2578
C4_36 C 0.27764(18) 0.6108(5) 1.2512(3)
C5_36 C 0.2824(3) 0.5452(5) 1.2347(5)
H5_36 H 0.2910 0.5393 1.2581
C6_36 C 0.2775(3) 0.5210(5) 1.2095(6)
H6_36 H 0.2819 0.4972 1.2161
C7_36 C 0.2663(2) 0.5274(4) 1.1735(5)
H7_36 H 0.2640 0.5088 1.1563
C8_36 C 0.25841(17) 0.5626(3) 1.1637(4)
C9_36 C 0.26190(16) 0.5891(4) 1.1911(4)
C10_36 C 0.27427(19) 0.5812(4) 1.2260(4)
C21_36 C 0.24517(14) 0.6827(3) 1.1947(3)
O22_36 O 0.25010(9) 0.7095(2) 1.21409(17)
N81_36 N 0.24857(12) 0.5732(3) 1.1297(3)
H81_36 H 0.2447 0.5958 1.1276
O4A_36 O 0.29004(16) 0.6010(4) 1.2845(3)
C4B_36 C 0.2904(3) 0.6278(6) 1.3091(4)
H4BA_36 H 0.2795 0.6197 1.3231
H4BB_36 H 0.2827 0.6482 1.2949
C4C_36 C 0.3095(3) 0.6428(7) 1.3346(6)
H4C_36 H 0.3120 0.6667 1.3248
C4D_36 C 0.3323(2) 0.6237(6) 1.3385(5)
H4DA_36 H 0.3444 0.6358 1.3565
H4DB_36 H 0.3307 0.5992 1.3460
H4DC_36 H 0.3365 0.6238 1.3157
C4E_36 C 0.3050(4) 0.6502(9) 1.3703(5)
H4EA_36 H 0.3190 0.6604 1.3862
H4EB_36 H 0.2920 0.6669 1.3674
H4EC_36 H 0.3010 0.6279 1.3805
N1_37 N 0.23821(12) 0.6120(3) 1.0707(3)
C2_37 C 0.23514(17) 0.5781(4) 1.0675(4)
C3_37 C 0.22389(17) 0.5613(4) 1.0346(4)
H3_37 H 0.2231 0.5361 1.0323
C4_37 C 0.2144(2) 0.5830(6) 1.0069(4)
C5_37 C 0.2076(2) 0.6457(5) 0.9827(4)
H5_37 H 0.1981 0.6376 0.9606
C6_37 C 0.2116(2) 0.6812(5) 0.9867(4)
H6_37 H 0.2054 0.6971 0.9677
C7_37 C 0.22475(14) 0.6936(4) 1.0190(3)
H7_37 H 0.2272 0.7185 1.0222
C8_37 C 0.23413(15) 0.6717(4) 1.0458(3)
C9_37 C 0.23011(16) 0.6354(4) 1.0427(3)
C10_37 C 0.21679(18) 0.6196(5) 1.0098(4)
C21_37 C 0.24372(17) 0.5550(4) 1.0984(5)
O22_37 O 0.24543(13) 0.5226(2) 1.0963(3)
N81_37 N 0.24895(10) 0.6798(2) 1.07978(19)
H81_37 H 0.2533 0.6621 1.0948
O4A_37 O 0.20261(14) 0.5731(3) 0.9721(3)
C4B_37 C 0.1998(7) 0.5361(6) 0.9671(8)
H4BA_37 H 0.1900 0.5259 0.9819
H4BB_37 H 0.2150 0.5237 0.9724
C4C_37 C 0.1875(6) 0.5346(8) 0.9273(8)
H4C_37 H 0.1967 0.5473 0.9128
C4D_37 C 0.1844(7) 0.4956(8) 0.9169(8)
H4DA_37 H 0.1765 0.4936 0.8916
H4DB_37 H 0.1997 0.4841 0.9215
H4DC_37 H 0.1749 0.4839 0.9310
C4E_37 C 0.1632(5) 0.5519(9) 0.9227(9)
H4EA_37 H 0.1651 0.5771 0.9293
H4EB_37 H 0.1543 0.5499 0.8978
H4EC_37 H 0.1547 0.5398 0.9380
N1_38 N 0.28319(10) 0.6791(2) 1.13597(18)
C2_38 C 0.27462(13) 0.7110(3) 1.1270(2)
C3_38 C 0.27998(13) 0.7429(3) 1.1452(3)
H3_38 H 0.2729 0.7647 1.1357
C4_38 C 0.29620(15) 0.7414(3) 1.1778(3)
C5_38 C 0.32046(15) 0.7046(3) 1.2248(3)
H5_38 H 0.3245 0.7246 1.2401
C6_38 C 0.32957(15) 0.6710(3) 1.2356(3)
H6_38 H 0.3401 0.6687 1.2584
C7_38 C 0.32394(15) 0.6407(3) 1.2147(3)
H7_38 H 0.3299 0.6182 1.2237
C8_38 C 0.30944(13) 0.6440(3) 1.1804(3)
C9_38 C 0.29853(13) 0.6777(3) 1.1689(3)
C10_38 C 0.30516(13) 0.7082(3) 1.1910(3)
C21_38 C 0.25668(14) 0.7121(3) 1.0904(3)
O22_38 O 0.25073(9) 0.7404(2) 1.07602(16)
N81_38 N 0.30442(10) 0.6171(2) 1.1548(2)
H81_38 H 0.2952 0.6229 1.1340
O4A_38 O 0.30382(10) 0.7707(2) 1.19810(17)
C4B_38 C 0.29840(18) 0.8057(3) 1.1822(3)
H4BA_38 H 0.2821 0.8121 1.1817
H4BB_38 H 0.3000 0.8055 1.1575
C4C_38 C 0.3148(2) 0.8323(3) 1.2039(4)
H4C_38 H 0.3108 0.8562 1.1929
C4D_38 C 0.3126(3) 0.8339(4) 1.2407(3)
H4DA_38 H 0.3236 0.8515 1.2540
H4DB_38 H 0.2966 0.8407 1.2406
H4DC_38 H 0.3161 0.8105 1.2518
C4E_38 C 0.34011(18) 0.8237(4) 1.2029(4)
H4EA_38 H 0.3411 0.8227 1.1781
H4EB_38 H 0.3506 0.8421 1.2157
H4EC_38 H 0.3447 0.8006 1.2143
N1_39 N 0.29745(13) 0.5798(2) 1.0932(3)
C2_39 C 0.30555(16) 0.5626(3) 1.1235(4)
C3_39 C 0.3084(2) 0.5237(3) 1.1240(5)
H3_39 H 0.3146 0.5119 1.1459
C4_39 C 0.3022(3) 0.5049(4) 1.0939(6)
C5_39 C 0.2845(3) 0.5037(4) 1.0298(5)
H5_39 H 0.2852 0.4785 1.0292
C6_39 C 0.2761(3) 0.5246(5) 1.0008(5)
H6_39 H 0.2702 0.5123 0.9790
C7_39 C 0.27503(18) 0.5613(4) 0.9989(4)
H7_39 H 0.2692 0.5732 0.9769
C8_39 C 0.28284(18) 0.5800(4) 1.0304(4)
C9_39 C 0.29127(17) 0.5594(3) 1.0617(4)
C10_39 C 0.2919(2) 0.5240(4) 1.0602(5)
C21_39 C 0.31180(17) 0.5844(3) 1.1580(4)
O22_39 O 0.32320(11) 0.57047(19) 1.1866(2)
N81_39 N 0.28489(11) 0.6156(2) 1.0332(2)
H81_39 H 0.2909 0.6229 1.0552
O4A_39 O 0.30436(19) 0.4694(2) 1.0936(4)
C4B_39 C 0.2901(5) 0.4508(8) 1.1145(8)
H4BA_39 H 0.2880 0.4676 1.1331
H4BB_39 H 0.2996 0.4308 1.1270
C4C_39 C 0.2652(5) 0.4354(7) 1.0960(9)
H4C_39 H 0.2578 0.4547 1.0792
C4D_39 C 0.2684(6) 0.4061(7) 1.0725(10)
H4DA_39 H 0.2793 0.4135 1.0586
H4DB_39 H 0.2746 0.3853 1.0869
H4DC_39 H 0.2533 0.4001 1.0563
C4E_39 C 0.2502(6) 0.4320(7) 1.1195(12)
N1_40 N 0.30221(10) 0.6773(2) 1.0547(2)
C2_40 C 0.28685(14) 0.6758(3) 1.0232(3)
C3_40 C 0.27794(14) 0.7076(3) 1.0042(3)
H3_40 H 0.2674 0.7052 0.9814
C4_40 C 0.28346(15) 0.7405(3) 1.0165(3)
C5_40 C 0.30783(15) 0.7747(3) 1.0679(3)
H5_40 H 0.3024 0.7965 1.0566
C6_40 C 0.32338(15) 0.7743(3) 1.1015(3)
H6_40 H 0.3280 0.7963 1.1131
C7_40 C 0.33208(13) 0.7440(3) 1.1181(2)
H7_40 H 0.3426 0.7452 1.1410
C8_40 C 0.32595(13) 0.7108(3) 1.1023(2)
C9_40 C 0.30888(12) 0.7096(3) 1.0682(2)
C10_40 C 0.30029(14) 0.7423(3) 1.0513(3)
C21_40 C 0.27975(17) 0.6422(4) 1.0099(3)
O22_40 O 0.26841(10) 0.6362(2) 0.97803(19)
N81_40 N 0.33535(10) 0.6778(2) 1.11389(18)
H81_40 H 0.3300 0.6599 1.0996
O4A_40 O 0.27556(10) 0.7720(2) 1.00216(19)
C4B_40 C 0.2576(2) 0.7723(4) 0.9703(3)
H4BA_40 H 0.2472 0.7929 0.9707
H4BB_40 H 0.2481 0.7504 0.9692
C4C_40 C 0.2660(2) 0.7743(5) 0.9394(3)
H4C_40 H 0.2752 0.7521 0.9388
C4D_40 C 0.2825(2) 0.8054(4) 0.9387(3)
H4DA_40 H 0.2875 0.8048 0.9165
H4DB_40 H 0.2743 0.8278 0.9402
H4DC_40 H 0.2962 0.8036 0.9590
C4E_40 C 0.2464(2) 0.7752(5) 0.9041(3)
H4EA_40 H 0.2535 0.7766 0.8839
H4EB_40 H 0.2370 0.7536 0.9022
H4EC_40 H 0.2365 0.7961 0.9041
N1_41 N 0.35278(13) 0.6130(3) 1.1123(3)
C2_41 C 0.35867(14) 0.6298(4) 1.1430(3)
C3_41 C 0.37145(16) 0.6152(4) 1.1758(3)
H3_41 H 0.3758 0.6280 1.1976
C4_41 C 0.3770(2) 0.5778(5) 1.1717(5)
C5_41 C 0.3746(4) 0.5205(6) 1.1374(6)
C6_41 C 0.3674(3) 0.5098(5) 1.1065(7)
H6_41 H 0.3699 0.4849 1.1056
C7_41 C 0.3549(2) 0.5248(3) 1.0664(5)
H7_41 H 0.3505 0.5129 1.0441
C8_41 C 0.3525(2) 0.5633(4) 1.0759(5)
C9_41 C 0.3593(2) 0.5768(4) 1.1119(5)
C10_41 C 0.3702(3) 0.5586(5) 1.1394(6)
C21_41 C 0.35097(16) 0.6695(4) 1.1430(3)
O22_41 O 0.35918(9) 0.6893(2) 1.16819(18)
N81_41 N 0.34382(13) 0.5828(3) 1.0470(3)
H81_41 H 0.3418 0.6050 1.0528
O4A_41 O 0.38931(18) 0.5610(3) 1.2004(3)
C4B_41 C 0.3953(5) 0.5840(7) 1.2321(6)
H4BA_41 H 0.3811 0.5917 1.2390
H4BB_41 H 0.4039 0.6054 1.2275
C4C_41 C 0.4111(6) 0.5608(10) 1.2622(6)
H4C_41 H 0.4177 0.5745 1.2845
C4D_41 C 0.3955(8) 0.5296(14) 1.2679(16)
H4DA_41 H 0.3831 0.5387 1.2782
H4DB_41 H 0.3884 0.5183 1.2450
H4DC_41 H 0.4049 0.5122 1.2841
C4E_41 C 0.4304(5) 0.5453(10) 1.2459(10)
H4EA_41 H 0.4406 0.5646 1.2419
H4EB_41 H 0.4396 0.5278 1.2622
H4EC_41 H 0.4232 0.5338 1.2231
Br51_41 Br 0.38426(6) 0.48758(9) 1.17177(10)
N1_42 N 0.33856(10) 0.6395(2) 1.0067(2)
C2_42 C 0.33171(17) 0.6108(4) 0.9902(4)
C3_42 C 0.32006(15) 0.6067(3) 0.9537(3)
H3_42 H 0.3160 0.5838 0.9438
C4_42 C 0.31466(15) 0.6382(4) 0.9322(3)
C5_42 C 0.31708(17) 0.7058(4) 0.9358(3)
C6_42 C 0.32372(15) 0.7339(4) 0.9543(3)
H6_42 H 0.3199 0.7564 0.9434
C7_42 C 0.33640(12) 0.7325(3) 0.9902(2)
H7_42 H 0.3409 0.7539 1.0031
C8_42 C 0.34220(13) 0.7006(3) 1.0064(2)
C9_42 C 0.33357(14) 0.6705(3) 0.9876(3)
C10_42 C 0.32067(14) 0.6709(4) 0.9503(3)
C21_42 C 0.33710(18) 0.5784(4) 1.0106(4)
O22_42 O 0.33603(13) 0.5466(2) 0.9981(3)
N81_42 N 0.35647(9) 0.69481(19) 1.04001(17)
H81_42 H 0.3583 0.6725 1.0468
O4A_42 O 0.30376(10) 0.6452(3) 0.89696(16)
C4B_42 C 0.29895(18) 0.6090(4) 0.8807(3)
H4BA_42 H 0.3136 0.5952 0.8849
H4BB_42 H 0.2881 0.5960 0.8918
C4C_42 C 0.2886(2) 0.6126(4) 0.8421(3)
H4C_42 H 0.2744 0.6277 0.8392
C4D_42 C 0.3050(2) 0.6326(5) 0.8243(3)
H4DA_42 H 0.2978 0.6347 0.7987
H4DB_42 H 0.3081 0.6564 0.8347
H4DC_42 H 0.3198 0.6196 0.8280
C4E_42 C 0.2810(3) 0.5784(5) 0.8226(4)
H4EA_42 H 0.2744 0.5833 0.7973
H4EB_42 H 0.2944 0.5625 0.8254
H4EC_42 H 0.2691 0.5670 0.8325
Br51_42 Br 0.30006(2) 0.71401(6) 0.88735(3)
N1_43 N 0.39129(9) 0.66852(18) 1.09012(16)
C2_43 C 0.38556(11) 0.7022(2) 1.0948(2)
C3_43 C 0.39334(12) 0.7210(2) 1.1259(2)
H3_43 H 0.3884 0.7449 1.1275
C4_43 C 0.40803(13) 0.7054(2) 1.1541(2)
C5_43 C 0.43038(14) 0.6478(3) 1.1794(2)
C6_43 C 0.43452(14) 0.6133(3) 1.1704(3)
H6_43 H 0.4441 0.5988 1.1883
C7_43 C 0.42587(14) 0.5988(3) 1.1380(3)
H7_43 H 0.4292 0.5746 1.1345
C8_43 C 0.41270(12) 0.6171(2) 1.1101(2)
C9_43 C 0.40606(12) 0.6525(2) 1.1178(2)
C10_43 C 0.41489(12) 0.6694(2) 1.1519(2)
C21_43 C 0.36788(12) 0.7189(3) 1.0636(2)
O22_43 O 0.36552(8) 0.75153(17) 1.06138(14)
N81_43 N 0.40496(10) 0.60554(19) 1.07645(19)
H81_43 H 0.3961 0.6208 1.0618
O4A_43 O 0.41554(10) 0.72091(17) 1.18590(15)
C4B_43 C 0.4107(4) 0.7570(5) 1.1907(6)
H4BA_43 H 0.3938 0.7602 1.1888
H4BB_43 H 0.4149 0.7717 1.1721
C4C_43 C 0.4248(5) 0.7683(6) 1.2272(6)
H4C_43 H 0.4235 0.7496 1.2449
C4D_43 C 0.4149(6) 0.8030(7) 1.2374(7)
H4DA_43 H 0.4240 0.8105 1.2610
H4DB_43 H 0.4159 0.8214 1.2199
H4DC_43 H 0.3986 0.7996 1.2378
C4E_43 C 0.4505(4) 0.7733(9) 1.2278(7)
H4EA_43 H 0.4592 0.7806 1.2517
H4EB_43 H 0.4569 0.7509 1.2215
H4EC_43 H 0.4519 0.7917 1.2106
Br51_43 Br 0.44503(2) 0.66506(4) 1.22428(3)
N1_44 N 0.39379(10) 0.60379(19) 1.0057(2)
C2_44 C 0.39932(12) 0.5733(3) 1.0215(3)
C3_44 C 0.39808(13) 0.5400(2) 1.0030(3)
H3_44 H 0.4034 0.5186 1.0154
C4_44 C 0.38863(14) 0.5403(3) 0.9661(3)
C5_44 C 0.36929(15) 0.5751(3) 0.9118(3)
C6_44 C 0.36386(13) 0.6086(3) 0.8974(3)
H6_44 H 0.3562 0.6106 0.8728
C7_44 C 0.36921(13) 0.6392(3) 0.9174(3)
H7_44 H 0.3654 0.6618 0.9066
C8_44 C 0.37976(13) 0.6368(3) 0.9522(3)
C9_44 C 0.38482(12) 0.6037(3) 0.9696(3)
C10_44 C 0.38061(14) 0.5717(3) 0.9482(3)
C21_44 C 0.40851(14) 0.5741(3) 1.0613(3)
O22_44 O 0.41807(10) 0.54869(17) 1.07797(17)
N81_44 N 0.38698(9) 0.6665(2) 0.97497(17)
H81_44 H 0.3934 0.6614 0.9974
O4A_44 O 0.38790(10) 0.50987(17) 0.94709(18)
C4B_44 C 0.39850(18) 0.4784(2) 0.9646(3)
H4BA_44 H 0.3902 0.4705 0.9824
H4BB_44 H 0.4150 0.4831 0.9770
C4C_44 C 0.3971(2) 0.4496(3) 0.9361(3)
H4C_44 H 0.3802 0.4452 0.9243
C4D_44 C 0.40901(19) 0.4621(3) 0.9079(3)
H4DA_44 H 0.4018 0.4843 0.8974
H4DB_44 H 0.4256 0.4661 0.9189
H4DC_44 H 0.4073 0.4439 0.8893
C4E_44 C 0.4076(3) 0.4153(3) 0.9532(4)
H4EA_44 H 0.3995 0.4080 0.9712
H4EB_44 H 0.4058 0.3968 0.9350
H4EC_44 H 0.4241 0.4189 0.9645
Br51_44 Br 0.35946(2) 0.53702(4) 0.88015(4)
N1_45 N 0.41295(9) 0.70771(16) 1.02452(18)
C2_45 C 0.39750(12) 0.7240(2) 0.9983(2)
C3_45 C 0.39330(12) 0.7599(2) 0.9980(2)
H3_45 H 0.3837 0.7707 0.9773
C4_45 C 0.40287(12) 0.7800(2) 1.0272(2)
C5_45 C 0.42843(12) 0.7798(2) 1.0904(2)
C6_45 C 0.44409(12) 0.7607(2) 1.1169(2)
H6_45 H 0.4506 0.7716 1.1392
C7_45 C 0.45041(11) 0.7260(2) 1.1110(2)
H7_45 H 0.4618 0.7140 1.1288
C8_45 C 0.44028(12) 0.7095(2) 1.0801(2)
C9_45 C 0.42332(11) 0.7274(2) 1.0537(2)
C10_45 C 0.41795(11) 0.7644(2) 1.0577(2)
C21_45 C 0.38529(13) 0.7020(3) 0.9669(3)
O22_45 O 0.37443(8) 0.71408(16) 0.93889(16)
N81_45 N 0.44530(9) 0.67523(17) 1.07174(15)
H81_45 H 0.4375 0.6678 1.0506
O4A_45 O 0.39908(8) 0.81532(15) 1.02901(15)
C4B_45 C 0.38592(13) 0.8340(2) 0.9984(3)
H4BA_45 H 0.3914 0.8264 0.9775
H4BB_45 H 0.3892 0.8597 1.0020
C4C_45 C 0.36036(14) 0.8286(3) 0.9905(3)
H4C_45 H 0.3571 0.8029 0.9849
C4D_45 C 0.35045(15) 0.8379(3) 1.0212(3)
H4DA_45 H 0.3336 0.8339 1.0145
H4DB_45 H 0.3577 0.8229 1.0416
H4DC_45 H 0.3536 0.8629 1.0275
C4E_45 C 0.34901(19) 0.8501(4) 0.9569(3)
H4EA_45 H 0.3321 0.8469 0.9511
H4EB_45 H 0.3528 0.8754 0.9612
H4EC_45 H 0.3550 0.8418 0.9370
Br51_45 Br 0.42031(2) 0.82553(3) 1.10477(3)
N1_46 N 0.45360(9) 0.61909(16) 1.03571(19)
C2_46 C 0.46187(11) 0.6180(2) 1.0703(2)
C3_46 C 0.47261(11) 0.5874(2) 1.0879(2)
H3_46 H 0.4790 0.5878 1.1129
C4_46 C 0.47383(13) 0.5566(2) 1.0687(3)
C5_46 C 0.46372(14) 0.5276(2) 1.0080(3)
C6_46 C 0.45413(15) 0.5320(3) 0.9729(3)
H6_46 H 0.4529 0.5115 0.9582
C7_46 C 0.44563(13) 0.5649(3) 0.9557(3)
H7_46 H 0.4398 0.5672 0.9306
C8_46 C 0.44667(11) 0.5929(2) 0.9787(2)
C9_46 C 0.45502(12) 0.5892(2) 1.0152(2)
C10_46 C 0.46433(12) 0.5561(2) 1.0312(3)
C21_46 C 0.46045(12) 0.6510(2) 1.0912(2)
O22_46 O 0.47121(8) 0.65449(14) 1.12230(15)
N81_46 N 0.44100(10) 0.62779(19) 0.96663(19)
H81_46 H 0.4432 0.6442 0.9833
O4A_46 O 0.48442(9) 0.52671(15) 1.08396(16)
C4B_46 C 0.49528(16) 0.5270(2) 1.1217(2)
H4BA_46 H 0.4833 0.5297 1.1353
H4BB_46 H 0.5064 0.5470 1.1277
C4C_46 C 0.50818(17) 0.4915(3) 1.1309(2)
H4C_46 H 0.4969 0.4716 1.1230
C4D_46 C 0.5175(2) 0.4899(3) 1.1713(2)
H4DA_46 H 0.5044 0.4915 1.1825
H4DB_46 H 0.5257 0.4674 1.1780
H4DC_46 H 0.5282 0.5097 1.1793
C4E_46 C 0.52726(18) 0.4892(3) 1.1111(3)
H4EA_46 H 0.5203 0.4903 1.0854
H4EB_46 H 0.5381 0.5090 1.1183
H4EC_46 H 0.5357 0.4667 1.1169
Br51_46 Br 0.47465(2) 0.48079(3) 1.02196(4)
N1_47 N 0.44275(10) 0.6984(2) 0.96046(19)
C2_47 C 0.43063(13) 0.6795(3) 0.9318(3)
C3_47 C 0.41653(14) 0.6958(3) 0.9023(2)
H3_47 H 0.4093 0.6823 0.8818
C4_47 C 0.41318(16) 0.7313(3) 0.9027(3)
C5_47 C 0.42313(18) 0.7905(3) 0.9357(3)
C6_47 C 0.43615(15) 0.8061(3) 0.9658(3)
H6_47 H 0.4350 0.8311 0.9682
C7_47 C 0.45120(14) 0.7873(3) 0.9935(3)
H7_47 H 0.4597 0.7996 1.0140
C8_47 C 0.45355(15) 0.7514(3) 0.9910(3)
C9_47 C 0.44041(14) 0.7331(3) 0.9603(3)
C10_47 C 0.42504(14) 0.7529(3) 0.9315(3)
C21_47 C 0.43264(12) 0.6397(3) 0.9329(3)
O22_47 O 0.42644(9) 0.62149(19) 0.90665(17)
N81_47 N 0.46865(11) 0.73034(18) 1.0164(2)
H81_47 H 0.4695 0.7078 1.0108
O4A_47 O 0.39806(12) 0.7489(2) 0.8762(2)
C4B_47 C 0.3833(2) 0.7261(4) 0.8502(4)
H4BA_47 H 0.3783 0.7054 0.8623
H4BB_47 H 0.3921 0.7171 0.8335
C4C_47 C 0.3625(3) 0.7455(6) 0.8300(5)
H4C_47 H 0.3677 0.7643 0.8155
C4D_47 C 0.3495(2) 0.7631(5) 0.8532(5)
H4DA_47 H 0.3359 0.7755 0.8384
H4DB_47 H 0.3442 0.7452 0.8678
H4DC_47 H 0.3597 0.7803 0.8687
C4E_47 C 0.3467(3) 0.7198(6) 0.8046(5)
H4EA_47 H 0.3328 0.7325 0.7911
H4EB_47 H 0.3552 0.7099 0.7881
H4EC_47 H 0.3420 0.7005 0.8182
Br51_47 Br 0.40557(2) 0.82131(4) 0.90225(4)
N1_48 N 0.49904(10) 0.6819(2) 1.0474(2)
C2_48 C 0.49749(13) 0.7098(3) 1.0665(3)
C3_48 C 0.50850(13) 0.7152(2) 1.1025(3)
H3_48 H 0.5067 0.7366 1.1144
C4_48 C 0.52182(14) 0.6882(3) 1.1192(3)
C5_48 C 0.53759(15) 0.6256(3) 1.1170(3)
H5_48 H 0.5453 0.6260 1.1416
C6_48 C 0.53924(17) 0.5965(3) 1.0977(4)
H6_48 H 0.5476 0.5762 1.1088
C7_48 C 0.52857(17) 0.5963(3) 1.0610(4)
H7_48 H 0.5299 0.5758 1.0473
C8_48 C 0.51647(14) 0.6248(3) 1.0448(4)
C9_48 C 0.51287(14) 0.6560(3) 1.0644(3)
C10_48 C 0.52436(14) 0.6561(3) 1.1012(3)
C21_48 C 0.48192(15) 0.7399(3) 1.0481(3)
O22_48 O 0.48286(9) 0.76927(17) 1.06141(16)
N81_48 N 0.50785(14) 0.6245(3) 1.0060(3)
O82_48 O 0.50072(12) 0.5962(2) 0.9912(2)
O83_48 O 0.50935(15) 0.6512(2) 0.9896(2)
O4A_48 O 0.53423(11) 0.6887(2) 1.1540(2)
C4B_48 C 0.5340(5) 0.7214(8) 1.1728(9)
H4BA_48 H 0.5188 0.7235 1.1789
H4BB_48 H 0.5351 0.7413 1.1567
C4C_48 C 0.5535(5) 0.7254(9) 1.2072(8)
H4C_48 H 0.5529 0.7505 1.2152
C4D_48 C 0.5491(5) 0.7025(14) 1.2360(10)
H4DA_48 H 0.5335 0.7076 1.2391
H4DB_48 H 0.5500 0.6775 1.2296
H4DC_48 H 0.5608 0.7074 1.2582
C4E_48 C 0.5766(4) 0.7207(8) 1.1993(6)
H4EA_48 H 0.5779 0.7369 1.1801
H4EB_48 H 0.5890 0.7261 1.2207
H4EC_48 H 0.5782 0.6961 1.1920
C4B'_1 C -0.4400(3) 0.7543(5) 1.5716(5)
H4BC_1 H -0.4281 0.7373 1.5676
H4BD_1 H -0.4447 0.7468 1.5931
C4C'_1 C -0.4293(4) 0.7917(5) 1.5774(6)
H4C'_1 H -0.4427 0.8073 1.5786
C4D'_1 C -0.4223(4) 0.8044(6) 1.5461(6)
H4DD_1 H -0.4349 0.7998 1.5248
H4DE_1 H -0.4192 0.8299 1.5484
H4DF_1 H -0.4082 0.7919 1.5442
C4E'_1 C -0.4131(4) 0.7959(7) 1.6120(5)
H4ED_1 H -0.4200 0.7862 1.6304
H4EE_1 H -0.3986 0.7831 1.6124
H4EF_1 H -0.4096 0.8212 1.6166
C4B'_8 C -0.3489(9) 0.7853(6) 1.4064(10)
H4BC_8 H -0.3319 0.7841 1.4086
H4BD_8 H -0.3519 0.7756 1.4286
C4C'_8 C -0.3567(6) 0.8229(6) 1.4020(9)
H4C'_8 H -0.3523 0.8320 1.3804
C4D'_8 C -0.3829(6) 0.8265(12) 1.3948(13)
H4DD_8 H -0.3872 0.8517 1.3921
H4DE_8 H -0.3903 0.8137 1.3729
H4DF_8 H -0.3881 0.8165 1.4147
C4E'_8 C -0.3451(7) 0.8470(7) 1.4321(10)
H4ED_8 H -0.3512 0.8711 1.4271
H4EE_8 H -0.3483 0.8384 1.4542
H4EF_8 H -0.3282 0.8470 1.4346
C4B'_11 C -0.2299(14) 0.6411(16) 1.5676(12)
H4BC_11 H -0.2132 0.6456 1.5788
H4BD_11 H -0.2310 0.6169 1.5574
C4C'_11 C -0.2424(10) 0.6404(14) 1.5975(12)
H4C'_11 H -0.2538 0.6204 1.5924
C4D'_11 C -0.2560(12) 0.674(2) 1.5983(18)
H4DD_11 H -0.2667 0.6778 1.5749
H4DE_11 H -0.2649 0.6718 1.6163
H4DF_11 H -0.2452 0.6941 1.6041
C4E'_11 C -0.2255(13) 0.633(2) 1.6325(10)
H4ED_11 H -0.2170 0.6106 1.6306
H4EE_11 H -0.2143 0.6523 1.6388
H4EF_11 H -0.2340 0.6300 1.6509
C4B'_16 C -0.1286(7) 0.6045(9) 1.5358(7)
H4BC_16 H -0.1148 0.5910 1.5491
H4BD_16 H -0.1427 0.5891 1.5302
C4C'_16 C -0.1322(6) 0.6396(11) 1.5534(9)
H4C'_16 H -0.1331 0.6589 1.5354
C4D'_16 C -0.1120(6) 0.6476(16) 1.5841(13)
H4DD_16 H -0.0976 0.6473 1.5762
H4DE_16 H -0.1141 0.6712 1.5936
H4DF_16 H -0.1112 0.6297 1.6027
C4E'_16 C -0.1546(6) 0.6400(12) 1.5651(8)
H4ED_16 H -0.1677 0.6347 1.5447
H4EE_16 H -0.1539 0.6221 1.5836
H4EF_16 H -0.1569 0.6636 1.5745
C4B'_21 C -0.0047(7) 0.6137(8) 1.4931(7)
H4BC_21 H 0.0035 0.5944 1.4838
H4BD_21 H -0.0189 0.6032 1.4979
C4C'_21 C 0.0115(6) 0.6261(10) 1.5294(7)
H4C'_21 H 0.0037 0.6431 1.5425
C4D'_21 C 0.0189(9) 0.5908(11) 1.5499(8)
H4DD_21 H 0.0054 0.5802 1.5562
H4DE_21 H 0.0250 0.5743 1.5349
H4DF_21 H 0.0311 0.5958 1.5717
C4E'_21 C 0.0328(7) 0.6416(13) 1.5202(7)
H4ED_21 H 0.0286 0.6639 1.5072
H4EE_21 H 0.0449 0.6461 1.5422
H4EF_21 H 0.0387 0.6247 1.5054
C4B'_24 C 0.0274(7) 0.4304(6) 1.3257(7)
H4BC_24 H 0.0334 0.4366 1.3049
H4BD_24 H 0.0113 0.4210 1.3168
C4C'_24 C 0.0429(6) 0.4017(8) 1.3478(8)
H4C'_24 H 0.0410 0.3792 1.3336
C4D'_24 C 0.0351(7) 0.3951(12) 1.3808(9)
H4DD_24 H 0.0188 0.3875 1.3744
H4DE_24 H 0.0448 0.3765 1.3948
H4DF_24 H 0.0366 0.4171 1.3948
C4E'_24 C 0.0679(5) 0.4135(9) 1.3549(9)
H4ED_24 H 0.0719 0.4174 1.3322
H4EE_24 H 0.0699 0.4357 1.3685
H4EF_24 H 0.0780 0.3952 1.3685
C4B'_27 C 0.0099(6) 0.4752(4) 1.1194(6)
H4BC_27 H 0.0011 0.4693 1.1373
H4BD_27 H 0.0264 0.4686 1.1293
C4C'_27 C 0.0002(4) 0.4541(6) 1.0861(6)
H4C'_27 H -0.0163 0.4619 1.0768
C4D'_27 C -0.0005(4) 0.4155(5) 1.0935(6)
H4DD_27 H -0.0089 0.4116 1.1120
H4DE_27 H -0.0086 0.4031 1.0717
H4DF_27 H 0.0154 0.4064 1.1017
C4E'_27 C 0.0126(5) 0.4633(5) 1.0583(5)
H4ED_27 H 0.0124 0.4891 1.0549
H4EE_27 H 0.0288 0.4550 1.0658
H4EF_27 H 0.0048 0.4517 1.0358
C4B'_29 C 0.1255(9) 0.4443(8) 1.2913(6)
H4BC_29 H 0.1145 0.4474 1.3064
H4BD_29 H 0.1399 0.4582 1.3012
C4C'_29 C 0.1309(7) 0.4048(7) 1.2863(9)
H4C'_29 H 0.1176 0.3929 1.2692
C4D'_29 C 0.1359(8) 0.3873(8) 1.3230(10)
H4DD_29 H 0.1219 0.3881 1.3319
H4DE_29 H 0.1406 0.3626 1.3211
H4DF_29 H 0.1486 0.4001 1.3394
C4E'_29 C 0.1532(8) 0.4031(8) 1.2733(11)
H4ED_29 H 0.1504 0.4142 1.2498
H4EE_29 H 0.1657 0.4159 1.2901
H4EF_29 H 0.1577 0.3783 1.2717
C4B'_33 C 0.1772(5) 0.7961(6) 1.2221(6)
H4BC_33 H 0.1612 0.7877 1.2110
H4BD_33 H 0.1843 0.8041 1.2028
C4C'_33 C 0.1761(5) 0.8281(7) 1.2473(8)
H4C'_33 H 0.1688 0.8494 1.2334
C4D'_33 C 0.1614(6) 0.8149(10) 1.2719(9)
H4DD_33 H 0.1455 0.8099 1.2579
H4DE_33 H 0.1683 0.7931 1.2839
H4DF_33 H 0.1609 0.8331 1.2898
C4E'_33 C 0.2005(6) 0.8359(8) 1.2681(10)
H4ED_33 H 0.2097 0.8443 1.2519
H4EE_33 H 0.2003 0.8542 1.2859
H4EF_33 H 0.2076 0.8142 1.2800
C4B'_34 C 0.2311(5) 0.4487(8) 1.2053(7)
H4BC_34 H 0.2239 0.4405 1.2243
H4BD_34 H 0.2405 0.4700 1.2149
C4C'_34 C 0.2487(6) 0.4198(7) 1.2018(10)
H4C'_34 H 0.2631 0.4224 1.2217
C4D'_34 C 0.2555(7) 0.4228(10) 1.1670(12)
C4E'_34 C 0.2378(8) 0.3842(7) 1.2049(13)
H4ED_34 H 0.2336 0.3829 1.2277
H4EE_34 H 0.2238 0.3813 1.1854
H4EF_34 H 0.2490 0.3653 1.2038
C4B'_37 C 0.2005(11) 0.5344(5) 0.9725(10)
H4BC_37 H 0.1972 0.5276 0.9954
H4BD_37 H 0.2158 0.5242 0.9723
C4C'_37 C 0.1821(6) 0.5166(8) 0.9427(8)
H4C'_37 H 0.1666 0.5196 0.9482
C4D'_37 C 0.1863(7) 0.4776(7) 0.9398(9)
H4DD_37 H 0.1868 0.4661 0.9626
H4DE_37 H 0.1736 0.4673 0.9212
H4DF_37 H 0.2012 0.4739 0.9337
C4E'_37 C 0.1812(10) 0.5357(11) 0.9082(9)
H4ED_37 H 0.1784 0.5611 0.9110
H4EE_37 H 0.1960 0.5325 0.9018
H4EF_37 H 0.1685 0.5259 0.8893
C4B'_39 C 0.3172(4) 0.4549(5) 1.1279(6)
H4BC_39 H 0.3127 0.4690 1.1466
H4BD_39 H 0.3339 0.4597 1.1302
C4C'_39 C 0.3152(6) 0.4160(6) 1.1370(9)
H4C'_39 H 0.3043 0.4154 1.1529
C4D'_39 C 0.3372(7) 0.4014(6) 1.1584(10)
H4DD_39 H 0.3434 0.4171 1.1787
H4DE_39 H 0.3345 0.3777 1.1670
H4DF_39 H 0.3484 0.3997 1.1438
C4E'_39 C 0.3033(7) 0.3956(7) 1.1050(11)
H4EA_39 H 0.2888 0.4078 1.0929
H4EB_39 H 0.3135 0.3937 1.0888
H4EC_39 H 0.2995 0.3717 1.1120
C4B'_41 C 0.3992(8) 0.5823(11) 1.2328(10)
H4BC_41 H 0.3870 0.5921 1.2433
H4BD_41 H 0.4093 0.6018 1.2281
C4C'_41 C 0.4141(6) 0.5515(12) 1.2569(7)
H4C'_41 H 0.4066 0.5438 1.2761
C4D'_41 C 0.4130(12) 0.5217(10) 1.2288(16)
H4D1_41 H 0.3969 0.5135 1.2201
H4D2_41 H 0.4186 0.5310 1.2089
H4D3_41 H 0.4229 0.5018 1.2398
C4E'_41 C 0.4380(5) 0.5659(10) 1.2719(10)
H4ED_41 H 0.4374 0.5845 1.2893
H4EE_41 H 0.4483 0.5468 1.2836
H4EF_41 H 0.4439 0.5760 1.2527
C4B'_43 C 0.4039(4) 0.7525(5) 1.1921(5)
H4BC_43 H 0.3870 0.7505 1.1808
H4BD_43 H 0.4100 0.7731 1.1814
C4C'_43 C 0.4079(3) 0.7581(5) 1.2319(5)
H4C'_43 H 0.4248 0.7542 1.2436
C4D'_43 C 0.4015(4) 0.7957(6) 1.2391(8)
H4DD_43 H 0.4109 0.8124 1.2291
H4DE_43 H 0.3850 0.7998 1.2281
H4DF_43 H 0.4046 0.7995 1.2649
C4E'_43 C 0.3936(4) 0.7319(6) 1.2471(5)
H4ED_43 H 0.3979 0.7076 1.2422
H4EE_43 H 0.3967 0.7354 1.2729
H4EF_43 H 0.3770 0.7357 1.2361
C4B'_48 C 0.5347(7) 0.7207(8) 1.1743(8)
H4BC_48 H 0.5186 0.7271 1.1748
H4BD_48 H 0.5410 0.7403 1.1625
C4C'_48 C 0.5496(6) 0.7170(7) 1.2126(7)
H4C'_48 H 0.5653 0.7080 1.2116
C4D'_48 C 0.5391(7) 0.6903(10) 1.2326(12)
H4DD_48 H 0.5373 0.6676 1.2199
H4DE_48 H 0.5493 0.6872 1.2565
H4DF_48 H 0.5238 0.6988 1.2343
C4E'_48 C 0.5529(4) 0.7529(6) 1.2306(4)
H4ED_48 H 0.5598 0.7694 1.2166
H4EE_48 H 0.5377 0.7621 1.2323
H4EF_48 H 0.5633 0.7506 1.2545

#END
