# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       drcao@scut.edu.cn
_publ_contact_author_name        'Derong Cao'
loop_
_publ_author_name
'Derong Cao'
'Yuhui Kou'
'Lu Liu'
'Hongqi Tao'
'Yi Jing'
'Herbert Meier'

data_m101205a1
_database_code_depnum_ccdc_archive 'CCDC 821446'
#TrackingRef '- crystal structures.cif'

_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             11-01-03
_audit_update_record             11-01-03
_chemical_formula_sum            'C51 H62 Br2 O10'
_chemical_formula_weight         994.830
_refine_ls_R_factor_all          0.094
_cell_length_a                   16.4686(19)
_cell_length_b                   16.9330(19)
_cell_length_c                   36.391(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     10148.1(20)
_cell_formula_units_Z            8
_symmetry_int_tables_number      20
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  C_2c_2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, 0.500+z'
3 'x, -y, -z'
4 '-x, y, 0.500-z'
5 '0.500+x, 0.500+y, z'
6 '0.500-x, 0.500-y, 0.500+z'
7 '0.500+x, 0.500-y, -z'
8 '0.500-x, 0.500+y, 0.500-z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
C ? 1.200
H ? 1.200
Br ? 1.200

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
O1 O 0.1144(2) 0.0771(2) 0.4705(1) 1.000 8 c ? d Uani 0.0468(9)
O2 O 0.4501(2) 0.0586(2) 0.4561(1) 1.000 8 c ? d Uani 0.0490(9)
O3 O 0.2385(2) -0.0665(2) 0.3586(1) 1.000 8 c ? d Uani 0.0410(8)
O4 O 0.4989(2) 0.1235(2) 0.3203(1) 1.000 8 c ? d Uani 0.0475(9)
O5 O 0.2175(2) 0.1228(2) 0.2481(1) 1.000 8 c ? d Uani 0.0394(7)
O6 O 0.3946(2) 0.3905(2) 0.2845(1) 1.000 8 c ? d Uani 0.0412(8)
O7 O 0.0734(2) 0.3703(2) 0.2949(1) 1.000 8 c ? d Uani 0.0344(7)
O8 O 0.2791(2) 0.5030(2) 0.3988(1) 1.000 8 c ? d Uani 0.0401(8)
O9 O 0.0233(2) 0.3302(2) 0.4282(1) 1.000 8 c ? d Uani 0.0365(7)
O10 O 0.3098(2) 0.3176(2) 0.5077(1) 1.000 8 c ? d Uani 0.0491(9)
C1 C 0.2068(4) 0.1837(3) 0.5123(1) 1.000 8 c ? d Uani 0.0417(11)
H1A H 0.2450 0.1969 0.5324 1.000 8 c ? calc Uiso 0.05000
H1B H 0.1569 0.1615 0.5235 1.000 8 c ? calc Uiso 0.05000
C2 C 0.2452(3) 0.1226(3) 0.4872(1) 1.000 8 c ? d Uani 0.0381(10)
C3 C 0.1994(3) 0.0717(3) 0.4660(1) 1.000 8 c ? d Uani 0.0359(10)
C4 C 0.2361(3) 0.0189(2) 0.4424(1) 1.000 8 c ? d Uani 0.0347(9)
H4 H 0.2031 -0.0152 0.4280 1.000 8 c ? calc Uiso 0.04200
C5 C 0.3202(3) 0.0144(3) 0.4390(1) 1.000 8 c ? d Uani 0.0344(10)
C6 C 0.3665(3) 0.0644(3) 0.4604(1) 1.000 8 c ? d Uani 0.0365(10)
C7 C 0.3303(3) 0.1191(3) 0.4838(1) 1.000 8 c ? d Uani 0.0401(10)
H7 H 0.3634 0.1544 0.4975 1.000 8 c ? calc Uiso 0.04800
C8 C 0.0667(3) 0.0218(4) 0.4517(2) 1.000 8 c ? d Uani 0.0529(14)
H8A H 0.0818 -0.0316 0.4595 1.000 8 c ? calc Uiso 0.07900
H8B H 0.0757 0.0273 0.4252 1.000 8 c ? calc Uiso 0.07900
H8C H 0.0093 0.0311 0.4573 1.000 8 c ? calc Uiso 0.07900
C9 C 0.4986(4) 0.0992(4) 0.4822(2) 1.000 8 c ? d Uani 0.0563(15)
H9A H 0.4869 0.0789 0.5069 1.000 8 c ? calc Uiso 0.08400
H9B H 0.4862 0.1558 0.4813 1.000 8 c ? calc Uiso 0.08400
H9C H 0.5561 0.0910 0.4765 1.000 8 c ? calc Uiso 0.08400
C10 C 0.3572(3) -0.0439(3) 0.4127(1) 1.000 8 c ? d Uani 0.0386(10)
H10A H 0.3229 -0.0919 0.4116 1.000 8 c ? calc Uiso 0.04600
H10B H 0.4117 -0.0595 0.4216 1.000 8 c ? calc Uiso 0.04600
C11 C 0.3644(3) -0.0077(3) 0.3744(1) 1.000 8 c ? d Uani 0.0367(10)
C12 C 0.3036(3) -0.0204(3) 0.3480(1) 1.000 8 c ? d Uani 0.0337(9)
C13 C 0.3094(3) 0.0143(3) 0.3137(1) 1.000 8 c ? d Uani 0.0314(9)
H13 H 0.2676 0.0055 0.2962 1.000 8 c ? calc Uiso 0.03800
C14 C 0.3756(3) 0.0623(3) 0.3041(1) 1.000 8 c ? d Uani 0.0333(9)
C15 C 0.4361(3) 0.0751(3) 0.3309(2) 1.000 8 c ? d Uani 0.0374(10)
C16 C 0.4296(3) 0.0409(3) 0.3649(2) 1.000 8 c ? d Uani 0.0395(11)
H16 H 0.4709 0.0506 0.3825 1.000 8 c ? calc Uiso 0.04700
C17 C 0.1786(4) -0.0868(5) 0.3325(2) 1.000 8 c ? d Uani 0.072(2)
H17A H 0.2049 -0.1083 0.3105 1.000 8 c ? calc Uiso 0.10800
H17B H 0.1475 -0.0396 0.3259 1.000 8 c ? calc Uiso 0.10800
H17C H 0.1421 -0.1265 0.3429 1.000 8 c ? calc Uiso 0.10800
C18 C 0.5649(4) 0.1347(3) 0.3452(2) 1.000 8 c ? d Uani 0.065(2)
H18A H 0.5881 0.0833 0.3518 1.000 8 c ? calc Uiso 0.09800
H18B H 0.5451 0.1610 0.3675 1.000 8 c ? calc Uiso 0.09800
H18C H 0.6066 0.1674 0.3336 1.000 8 c ? calc Uiso 0.09800
C19 C 0.3802(3) 0.0993(3) 0.2664(1) 1.000 8 c ? d Uani 0.0374(10)
H19A H 0.3517 0.0648 0.2487 1.000 8 c ? calc Uiso 0.04500
H19B H 0.4378 0.1027 0.2588 1.000 8 c ? calc Uiso 0.04500
C20 C 0.3427(3) 0.1812(3) 0.2651(1) 1.000 8 c ? d Uani 0.0335(9)
C21 C 0.2608(3) 0.1913(3) 0.2563(1) 1.000 8 c ? d Uani 0.0327(9)
C22 C 0.2252(3) 0.2662(3) 0.2571(1) 1.000 8 c ? d Uani 0.0314(9)
H22 H 0.1697 0.2720 0.2504 1.000 8 c ? calc Uiso 0.03800
C23 C 0.2693(3) 0.3321(3) 0.2673(1) 1.000 8 c ? d Uani 0.0302(8)
C24 C 0.3518(3) 0.3227(3) 0.2756(1) 1.000 8 c ? d Uani 0.0328(9)
C25 C 0.3884(3) 0.2475(3) 0.2744(1) 1.000 8 c ? d Uani 0.0349(9)
H25 H 0.4445 0.2420 0.2798 1.000 8 c ? calc Uiso 0.04200
C26 C 0.1402(3) 0.1315(3) 0.2319(2) 1.000 8 c ? d Uani 0.0525(14)
H26A H 0.1440 0.1672 0.2108 1.000 8 c ? calc Uiso 0.07900
H26B H 0.1024 0.1534 0.2500 1.000 8 c ? calc Uiso 0.07900
H26C H 0.1205 0.0798 0.2237 1.000 8 c ? calc Uiso 0.07900
C27 C 0.4736(3) 0.3815(3) 0.3001(2) 1.000 8 c ? d Uani 0.0467(12)
H27A H 0.5109 0.3610 0.2814 1.000 8 c ? calc Uiso 0.07000
H27B H 0.4710 0.3444 0.3208 1.000 8 c ? calc Uiso 0.07000
H27C H 0.4931 0.4328 0.3089 1.000 8 c ? calc Uiso 0.07000
C28 C 0.2287(3) 0.4120(3) 0.2706(1) 1.000 8 c ? d Uani 0.0319(9)
H28A H 0.1817 0.4144 0.2536 1.000 8 c ? calc Uiso 0.03800
H28B H 0.2675 0.4539 0.2633 1.000 8 c ? calc Uiso 0.03800
C29 C 0.1998(3) 0.4266(2) 0.3097(1) 1.000 8 c ? d Uani 0.0279(8)
C30 C 0.1225(3) 0.4040(2) 0.3212(1) 1.000 8 c ? d Uani 0.0303(9)
C31 C 0.0988(2) 0.4153(2) 0.3574(1) 1.000 8 c ? d Uani 0.0289(8)
H31 H 0.0456 0.4003 0.3646 1.000 8 c ? calc Uiso 0.03500
C32 C 0.1514(2) 0.4483(2) 0.3836(1) 1.000 8 c ? d Uani 0.0286(8)
C33 C 0.2288(3) 0.4712(2) 0.3715(1) 1.000 8 c ? d Uani 0.0300(9)
C34 C 0.2526(3) 0.4601(3) 0.3358(1) 1.000 8 c ? d Uani 0.0329(9)
H34 H 0.3057 0.4754 0.3285 1.000 8 c ? calc Uiso 0.03900
C35 C -0.0093(3) 0.3596(3) 0.3042(2) 1.000 8 c ? d Uani 0.0429(11)
H35A H -0.0328 0.4104 0.3114 1.000 8 c ? calc Uiso 0.06400
H35B H -0.0135 0.3223 0.3247 1.000 8 c ? calc Uiso 0.06400
H35C H -0.0387 0.3386 0.2830 1.000 8 c ? calc Uiso 0.06400
C36 C 0.3561(4) 0.5316(5) 0.3865(2) 1.000 8 c ? d Uani 0.0653(19)
H36A H 0.3480 0.5685 0.3661 1.000 8 c ? calc Uiso 0.09800
H36B H 0.3895 0.4872 0.3782 1.000 8 c ? calc Uiso 0.09800
H36C H 0.3836 0.5588 0.4068 1.000 8 c ? calc Uiso 0.09800
C37 C 0.1247(3) 0.4600(2) 0.4231(1) 1.000 8 c ? d Uani 0.0309(9)
H37A H 0.1516 0.5076 0.4332 1.000 8 c ? calc Uiso 0.03700
H37B H 0.0654 0.4691 0.4237 1.000 8 c ? calc Uiso 0.03700
C38 C 0.1450(3) 0.3901(3) 0.4469(1) 1.000 8 c ? d Uani 0.0305(8)
C39 C 0.0936(3) 0.3254(2) 0.4485(1) 1.000 8 c ? d Uani 0.0295(8)
C40 C 0.1134(3) 0.2614(3) 0.4708(1) 1.000 8 c ? d Uani 0.0342(9)
H40 H 0.0766 0.2182 0.4723 1.000 8 c ? calc Uiso 0.04100
C41 C 0.1855(3) 0.2585(3) 0.4908(1) 1.000 8 c ? d Uani 0.0344(10)
C42 C 0.2374(3) 0.3224(3) 0.4886(1) 1.000 8 c ? d Uani 0.0384(10)
C43 C 0.2173(3) 0.3883(3) 0.4670(1) 1.000 8 c ? d Uani 0.0324(9)
H43 H 0.2533 0.4321 0.4660 1.000 8 c ? calc Uiso 0.03900
C44 C -0.0332(3) 0.2647(3) 0.4300(2) 1.000 8 c ? d Uani 0.0462(12)
H44A H -0.0546 0.2601 0.4551 1.000 8 c ? calc Uiso 0.06900
H44B H -0.0052 0.2157 0.4233 1.000 8 c ? calc Uiso 0.06900
H44C H -0.0782 0.2739 0.4129 1.000 8 c ? calc Uiso 0.06900
C45 C 0.3599(5) 0.3865(4) 0.5086(2) 1.000 8 c ? d Uani 0.079(3)
H45A H 0.3370 0.4249 0.5259 1.000 8 c ? calc Uiso 0.11900
H45B H 0.3622 0.4099 0.4840 1.000 8 c ? calc Uiso 0.11900
H45C H 0.4148 0.3719 0.5165 1.000 8 c ? calc Uiso 0.11900
Br1 Br 0.0183(0) 0.1128(0) 0.3368(0) 1.000 8 c ? d Uani 0.0745(2)
Br2 Br 0.5175(1) 0.3225(1) 0.4177(0) 1.000 8 c ? d Uani 0.1025(4)
C46 C 0.1231(5) 0.1671(6) 0.3331(3) 1.000 8 c ? d Uani 0.089(3)
H46A H 0.1586 0.1374 0.3161 1.000 8 c ? calc Uiso 0.10600
H46B H 0.1143 0.2203 0.3226 1.000 8 c ? calc Uiso 0.10600
C47 C 0.1625(4) 0.1748(6) 0.3672(2) 1.000 8 c ? d Uani 0.081(2)
H47A H 0.1732 0.1218 0.3776 1.000 8 c ? calc Uiso 0.09700
H47B H 0.1272 0.2039 0.3845 1.000 8 c ? calc Uiso 0.09700
C48 C 0.2428(5) 0.2192(6) 0.3624(3) 1.000 8 c ? d Uani 0.091(3)
H48A H 0.2751 0.1928 0.3430 1.000 8 c ? calc Uiso 0.10900
H48B H 0.2310 0.2735 0.3539 1.000 8 c ? calc Uiso 0.10900
C49 C 0.2887(6) 0.2231(7) 0.3941(2) 1.000 8 c ? d Uani 0.090(3)
H49A H 0.3035 0.1690 0.4019 1.000 8 c ? calc Uiso 0.10800
H49B H 0.2559 0.2473 0.4139 1.000 8 c ? calc Uiso 0.10800
C50 C 0.3682(5) 0.2729(6) 0.3883(2) 1.000 8 c ? d Uani 0.083(2)
H50A H 0.3968 0.2549 0.3659 1.000 8 c ? calc Uiso 0.09900
H50B H 0.3543 0.3294 0.3852 1.000 8 c ? calc Uiso 0.09900
C51 C 0.4222(6) 0.2627(6) 0.4212(3) 1.000 8 c ? d Uani 0.104(3)
H51A H 0.4366 0.2062 0.4237 1.000 8 c ? calc Uiso 0.12500
H51B H 0.3921 0.2786 0.4435 1.000 8 c ? calc Uiso 0.12500

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.053(2) 0.0355(17) 0.052(2) 0.0020(16) 0.0092(18) 0.0032(16)
O2 0.0495(19) 0.056(2) 0.042(2) 0.0181(17) -0.0160(17) -0.0216(17)
O3 0.0431(18) 0.0477(19) 0.0322(18) -0.0062(15) -0.0066(15) -0.0020(14)
O4 0.0304(16) 0.0478(19) 0.064(2) -0.0013(14) -0.0056(15) -0.0030(18)
O5 0.0341(16) 0.0354(15) 0.049(2) 0.0011(14) -0.0091(14) -0.0002(15)
O6 0.0322(15) 0.0391(17) 0.052(2) -0.0066(14) 0.0017(14) -0.0015(16)
O7 0.0285(14) 0.0390(17) 0.0355(17) 0.0020(12) -0.0032(13) -0.0078(13)
O8 0.0309(15) 0.058(2) 0.0316(17) -0.0110(15) -0.0026(13) -0.0011(15)
O9 0.0294(14) 0.0315(15) 0.0487(19) -0.0033(12) 0.0035(14) 0.0028(14)
O10 0.061(2) 0.0359(18) 0.051(2) 0.0033(17) -0.0246(19) -0.0042(16)
C1 0.067(3) 0.030(2) 0.028(2) 0.008(2) 0.007(2) 0.0019(18)
C2 0.059(3) 0.027(2) 0.028(2) 0.012(2) 0.001(2) 0.0078(17)
C3 0.046(2) 0.032(2) 0.029(2) 0.0034(19) 0.0007(19) 0.0064(18)
C4 0.045(2) 0.0247(19) 0.035(2) 0.0037(18) -0.007(2) 0.0018(16)
C5 0.048(2) 0.027(2) 0.028(2) 0.0052(18) -0.0094(19) 0.0016(17)
C6 0.048(2) 0.030(2) 0.031(2) 0.0119(19) -0.014(2) -0.0047(18)
C7 0.058(3) 0.033(2) 0.030(2) 0.006(2) -0.012(2) 0.0016(19)
C8 0.050(3) 0.053(3) 0.055(4) 0.006(3) -0.003(3) 0.002(3)
C9 0.051(3) 0.070(4) 0.047(3) 0.005(3) -0.018(3) -0.018(3)
C10 0.046(2) 0.032(2) 0.038(3) 0.0093(19) -0.015(2) -0.0065(19)
C11 0.039(2) 0.036(2) 0.035(2) 0.0119(19) -0.011(2) -0.0078(18)
C12 0.035(2) 0.031(2) 0.035(2) 0.0024(17) -0.0051(18) -0.0045(17)
C13 0.0282(19) 0.035(2) 0.031(2) 0.0023(16) -0.0055(17) -0.0083(18)
C14 0.0256(18) 0.034(2) 0.041(3) 0.0062(16) -0.0001(18) -0.0079(18)
C15 0.0291(19) 0.032(2) 0.051(3) 0.0066(17) -0.010(2) -0.007(2)
C16 0.040(2) 0.035(2) 0.044(3) 0.0059(19) -0.013(2) -0.009(2)
C17 0.067(4) 0.094(5) 0.054(4) -0.042(4) -0.022(3) 0.013(4)
C18 0.042(3) 0.041(3) 0.112(6) 0.001(2) -0.031(3) 0.003(3)
C19 0.035(2) 0.041(2) 0.036(2) 0.0046(19) 0.0053(19) -0.007(2)
C20 0.032(2) 0.038(2) 0.030(2) 0.0018(18) 0.0060(17) -0.0025(18)
C21 0.030(2) 0.040(2) 0.028(2) -0.0038(18) 0.0002(17) -0.0011(17)
C22 0.029(2) 0.036(2) 0.029(2) -0.0017(17) -0.0037(17) -0.0024(17)
C23 0.033(2) 0.034(2) 0.024(2) 0.0002(17) 0.0011(16) 0.0020(16)
C24 0.0279(19) 0.038(2) 0.033(2) -0.0052(17) 0.0036(17) 0.0011(19)
C25 0.0288(19) 0.043(2) 0.032(2) 0.0013(17) 0.0042(18) -0.0025(19)
C26 0.043(3) 0.045(3) 0.069(4) -0.002(2) -0.019(3) -0.008(3)
C27 0.033(2) 0.057(3) 0.051(3) -0.008(2) -0.001(2) -0.010(2)
C28 0.034(2) 0.035(2) 0.027(2) 0.0001(17) 0.0033(17) 0.0062(16)
C29 0.0311(19) 0.0265(18) 0.026(2) 0.0036(15) -0.0019(16) 0.0056(16)
C30 0.0280(18) 0.0285(19) 0.034(2) 0.0015(15) -0.0062(17) 0.0014(16)
C31 0.0273(18) 0.0296(19) 0.030(2) 0.0008(15) 0.0028(16) -0.0003(16)
C32 0.0221(17) 0.0299(19) 0.034(2) 0.0028(15) 0.0021(16) 0.0062(17)
C33 0.0256(18) 0.031(2) 0.033(2) -0.0008(16) -0.0010(17) 0.0022(17)
C34 0.0315(19) 0.035(2) 0.032(2) -0.0039(16) 0.0037(18) 0.0066(18)
C35 0.027(2) 0.059(3) 0.043(3) -0.002(2) -0.0024(19) -0.013(2)
C36 0.043(3) 0.106(5) 0.047(3) -0.039(3) -0.006(3) 0.002(3)
C37 0.032(2) 0.0251(18) 0.035(2) 0.0046(15) -0.0019(18) 0.0012(16)
C38 0.035(2) 0.0289(19) 0.028(2) 0.0047(17) 0.0030(16) 0.0018(17)
C39 0.0316(19) 0.0281(19) 0.029(2) -0.0014(16) 0.0071(16) 0.0010(16)
C40 0.034(2) 0.035(2) 0.033(2) 0.0043(17) 0.0114(18) 0.0068(18)
C41 0.049(3) 0.030(2) 0.024(2) 0.0069(19) 0.0029(19) -0.0033(17)
C42 0.056(3) 0.035(2) 0.025(2) 0.013(2) -0.010(2) -0.0032(18)
C43 0.037(2) 0.0285(19) 0.032(2) 0.0028(17) -0.0030(18) 0.0003(17)
C44 0.028(2) 0.040(2) 0.070(4) -0.0098(19) 0.005(2) -0.005(2)
C45 0.085(5) 0.038(3) 0.115(6) -0.005(3) -0.063(5) 0.005(3)
Br1 0.0504(3) 0.0978(5) 0.0753(5) -0.0272(4) -0.0052(3) -0.0027(4)
Br2 0.0979(7) 0.0909(6) 0.1188(8) -0.0163(5) -0.0489(6) -0.0169(5)
C46 0.065(4) 0.103(6) 0.098(6) -0.019(4) 0.023(5) 0.004(5)
C47 0.051(3) 0.116(6) 0.075(5) -0.019(4) -0.002(3) -0.036(5)
C48 0.062(4) 0.124(7) 0.087(6) -0.035(5) 0.007(4) -0.025(5)
C49 0.087(5) 0.135(8) 0.049(4) -0.046(5) 0.011(4) -0.010(5)
C50 0.072(5) 0.098(6) 0.078(5) -0.039(4) 0.004(4) -0.012(5)
C51 0.120(8) 0.089(6) 0.102(7) -0.017(6) 0.015(6) 0.007(6)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C8 . . 1.401(7) no
O1 C3 . . 1.412(6) no
O2 C6 . . 1.389(6) no
O2 C9 . . 1.420(6) no
O3 C12 . . 1.381(6) no
O3 C17 . . 1.413(7) no
O4 C15 . . 1.375(6) no
O4 C18 . . 1.429(7) no
O5 C21 . . 1.394(5) no
O5 C26 . . 1.410(6) no
O6 C24 . . 1.387(6) no
O6 C27 . . 1.428(6) no
O7 C30 . . 1.377(5) no
O7 C35 . . 1.415(5) no
O8 C33 . . 1.400(5) no
O8 C36 . . 1.430(6) no
O9 C39 . . 1.377(5) no
O9 C44 . . 1.450(5) no
O10 C42 . . 1.382(6) no
O10 C45 . . 1.429(7) no
C1 C2 . . 1.518(6) no
C1 C41 . . 1.530(6) no
C1 H1A . . 0.9900 no
C1 H1B . . 0.9900 no
C2 C3 . . 1.381(7) no
C2 C7 . . 1.410(8) no
C3 C4 . . 1.380(7) no
C4 C5 . . 1.392(7) no
C4 H4 . . 0.9500 no
C5 C6 . . 1.379(6) no
C5 C10 . . 1.503(6) no
C6 C7 . . 1.393(7) no
C7 H7 . . 0.9500 no
C8 H8A . . 0.9800 no
C8 H8B . . 0.9800 no
C8 H8C . . 0.9800 no
C9 H9A . . 0.9800 no
C9 H9B . . 0.9800 no
C9 H9C . . 0.9800 no
C10 C11 . . 1.527(7) no
C10 H10A . . 0.9900 no
C10 H10B . . 0.9900 no
C11 C16 . . 1.397(7) no
C11 C12 . . 1.404(6) no
C12 C13 . . 1.385(7) no
C13 C14 . . 1.403(6) no
C13 H13 . . 0.9500 no
C14 C15 . . 1.410(6) no
C14 C19 . . 1.510(7) no
C15 C16 . . 1.369(8) no
C16 H16 . . 0.9500 no
C17 H17A . . 0.9800 no
C17 H17B . . 0.9800 no
C17 H17C . . 0.9800 no
C18 H18A . . 0.9800 no
C18 H18B . . 0.9800 no
C18 H18C . . 0.9800 no
C19 C20 . . 1.520(6) no
C19 H19A . . 0.9900 no
C19 H19B . . 0.9900 no
C20 C25 . . 1.391(7) no
C20 C21 . . 1.398(6) no
C21 C22 . . 1.398(6) no
C22 C23 . . 1.384(6) no
C22 H22 . . 0.9500 no
C23 C24 . . 1.400(6) no
C23 C28 . . 1.514(6) no
C24 C25 . . 1.410(7) no
C25 H25 . . 0.9500 no
C26 H26A . . 0.9800 no
C26 H26B . . 0.9800 no
C26 H26C . . 0.9800 no
C27 H27A . . 0.9800 no
C27 H27B . . 0.9800 no
C27 H27C . . 0.9800 no
C28 C29 . . 1.521(6) no
C28 H28A . . 0.9900 no
C28 H28B . . 0.9900 no
C29 C30 . . 1.394(6) no
C29 C34 . . 1.408(6) no
C30 C31 . . 1.385(6) no
C31 C32 . . 1.404(6) no
C31 H31 . . 0.9500 no
C32 C33 . . 1.401(6) no
C32 C37 . . 1.517(6) no
C33 C34 . . 1.371(7) no
C34 H34 . . 0.9500 no
C35 H35A . . 0.9800 no
C35 H35B . . 0.9800 no
C35 H35C . . 0.9800 no
C36 H36A . . 0.9800 no
C36 H36B . . 0.9800 no
C36 H36C . . 0.9800 no
C37 C38 . . 1.504(6) no
C37 H37A . . 0.9900 no
C37 H37B . . 0.9900 no
C38 C39 . . 1.385(6) no
C38 C43 . . 1.397(6) no
C39 C40 . . 1.391(6) no
C40 C41 . . 1.396(7) no
C40 H40 . . 0.9500 no
C41 C42 . . 1.381(7) no
C42 C43 . . 1.405(6) no
C43 H43 . . 0.9500 no
C44 H44A . . 0.9800 no
C44 H44B . . 0.9800 no
C44 H44C . . 0.9800 no
C45 H45A . . 0.9800 no
C45 H45B . . 0.9800 no
C45 H45C . . 0.9800 no
Br1 C46 . . 1.960(8) no
Br2 C51 . . 1.871(10) no
C46 C47 . . 1.405(12) no
C46 H46A . . 0.9900 no
C46 H46B . . 0.9900 no
C47 C48 . . 1.531(10) no
C47 H47A . . 0.9900 no
C47 H47B . . 0.9900 no
C48 C49 . . 1.381(11) no
C48 H48A . . 0.9900 no
C48 H48B . . 0.9900 no
C49 C50 . . 1.572(10) no
C49 H49A . . 0.9900 no
C49 H49B . . 0.9900 no
C50 C51 . . 1.499(8) no
C50 H50A . . 0.9900 no
C50 H50B . . 0.9900 no
C51 H51A . . 0.9900 no
C51 H51B . . 0.9900 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 O1 C3 . . . 117.1(4) no
C6 O2 C9 . . . 116.7(4) no
C12 O3 C17 . . . 119.4(4) no
C15 O4 C18 . . . 118.2(5) no
C21 O5 C26 . . . 117.7(4) no
C24 O6 C27 . . . 117.9(4) no
C30 O7 C35 . . . 116.8(4) no
C33 O8 C36 . . . 115.7(4) no
C39 O9 C44 . . . 118.0(4) no
C42 O10 C45 . . . 117.4(4) no
C2 C1 C41 . . . 110.6(4) no
C2 C1 H1A . . . 109.50 no
C41 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
C41 C1 H1B . . . 109.50 no
H1A C1 H1B . . . 108.10 no
C3 C2 C7 . . . 117.8(4) no
C3 C2 C1 . . . 122.3(5) no
C7 C2 C1 . . . 119.8(5) no
C4 C3 C2 . . . 120.9(5) no
C4 C3 O1 . . . 123.3(5) no
C2 C3 O1 . . . 115.8(4) no
C3 C4 C5 . . . 121.7(5) no
C3 C4 H4 . . . 119.10 no
C5 C4 H4 . . . 119.10 no
C6 C5 C4 . . . 117.8(4) no
C6 C5 C10 . . . 122.5(4) no
C4 C5 C10 . . . 119.7(4) no
C5 C6 O2 . . . 116.3(4) no
C5 C6 C7 . . . 121.1(5) no
O2 C6 C7 . . . 122.6(4) no
C6 C7 C2 . . . 120.5(5) no
C6 C7 H7 . . . 119.70 no
C2 C7 H7 . . . 119.70 no
O1 C8 H8A . . . 109.50 no
O1 C8 H8B . . . 109.50 no
H8A C8 H8B . . . 109.50 no
O1 C8 H8C . . . 109.50 no
H8A C8 H8C . . . 109.50 no
H8B C8 H8C . . . 109.50 no
O2 C9 H9A . . . 109.50 no
O2 C9 H9B . . . 109.50 no
H9A C9 H9B . . . 109.50 no
O2 C9 H9C . . . 109.50 no
H9A C9 H9C . . . 109.50 no
H9B C9 H9C . . . 109.50 no
C5 C10 C11 . . . 110.4(4) no
C5 C10 H10A . . . 109.60 no
C11 C10 H10A . . . 109.60 no
C5 C10 H10B . . . 109.60 no
C11 C10 H10B . . . 109.60 no
H10A C10 H10B . . . 108.10 no
C16 C11 C12 . . . 117.9(5) no
C16 C11 C10 . . . 121.6(4) no
C12 C11 C10 . . . 120.4(5) no
O3 C12 C13 . . . 123.1(4) no
O3 C12 C11 . . . 116.7(4) no
C13 C12 C11 . . . 120.2(4) no
C12 C13 C14 . . . 121.5(4) no
C12 C13 H13 . . . 119.20 no
C14 C13 H13 . . . 119.20 no
C13 C14 C15 . . . 117.9(4) no
C13 C14 C19 . . . 120.2(4) no
C15 C14 C19 . . . 121.9(4) no
C16 C15 O4 . . . 124.3(4) no
C16 C15 C14 . . . 120.3(4) no
O4 C15 C14 . . . 115.4(5) no
C15 C16 C11 . . . 122.2(4) no
C15 C16 H16 . . . 118.90 no
C11 C16 H16 . . . 118.90 no
O3 C17 H17A . . . 109.50 no
O3 C17 H17B . . . 109.50 no
H17A C17 H17B . . . 109.50 no
O3 C17 H17C . . . 109.50 no
H17A C17 H17C . . . 109.50 no
H17B C17 H17C . . . 109.50 no
O4 C18 H18A . . . 109.50 no
O4 C18 H18B . . . 109.50 no
H18A C18 H18B . . . 109.50 no
O4 C18 H18C . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C14 C19 C20 . . . 112.7(4) no
C14 C19 H19A . . . 109.00 no
C20 C19 H19A . . . 109.00 no
C14 C19 H19B . . . 109.00 no
C20 C19 H19B . . . 109.00 no
H19A C19 H19B . . . 107.80 no
C25 C20 C21 . . . 118.6(4) no
C25 C20 C19 . . . 120.6(4) no
C21 C20 C19 . . . 120.7(4) no
O5 C21 C22 . . . 123.0(4) no
O5 C21 C20 . . . 116.2(4) no
C22 C21 C20 . . . 120.7(4) no
C23 C22 C21 . . . 121.1(4) no
C23 C22 H22 . . . 119.40 no
C21 C22 H22 . . . 119.40 no
C22 C23 C24 . . . 118.4(4) no
C22 C23 C28 . . . 120.6(4) no
C24 C23 C28 . . . 121.0(4) no
O6 C24 C23 . . . 116.7(4) no
O6 C24 C25 . . . 122.5(4) no
C23 C24 C25 . . . 120.8(4) no
C20 C25 C24 . . . 120.3(4) no
C20 C25 H25 . . . 119.90 no
C24 C25 H25 . . . 119.90 no
O5 C26 H26A . . . 109.50 no
O5 C26 H26B . . . 109.50 no
H26A C26 H26B . . . 109.50 no
O5 C26 H26C . . . 109.50 no
H26A C26 H26C . . . 109.50 no
H26B C26 H26C . . . 109.50 no
O6 C27 H27A . . . 109.50 no
O6 C27 H27B . . . 109.50 no
H27A C27 H27B . . . 109.50 no
O6 C27 H27C . . . 109.50 no
H27A C27 H27C . . . 109.50 no
H27B C27 H27C . . . 109.50 no
C23 C28 C29 . . . 110.8(3) no
C23 C28 H28A . . . 109.50 no
C29 C28 H28A . . . 109.50 no
C23 C28 H28B . . . 109.50 no
C29 C28 H28B . . . 109.50 no
H28A C28 H28B . . . 108.10 no
C30 C29 C34 . . . 118.1(4) no
C30 C29 C28 . . . 121.5(4) no
C34 C29 C28 . . . 120.3(4) no
O7 C30 C31 . . . 123.5(4) no
O7 C30 C29 . . . 116.1(4) no
C31 C30 C29 . . . 120.4(4) no
C30 C31 C32 . . . 121.7(4) no
C30 C31 H31 . . . 119.10 no
C32 C31 H31 . . . 119.10 no
C33 C32 C31 . . . 117.3(4) no
C33 C32 C37 . . . 121.6(4) no
C31 C32 C37 . . . 121.1(4) no
C34 C33 O8 . . . 123.7(4) no
C34 C33 C32 . . . 121.2(4) no
O8 C33 C32 . . . 115.0(4) no
C33 C34 C29 . . . 121.3(4) no
C33 C34 H34 . . . 119.40 no
C29 C34 H34 . . . 119.40 no
O7 C35 H35A . . . 109.50 no
O7 C35 H35B . . . 109.50 no
H35A C35 H35B . . . 109.50 no
O7 C35 H35C . . . 109.50 no
H35A C35 H35C . . . 109.50 no
H35B C35 H35C . . . 109.50 no
O8 C36 H36A . . . 109.50 no
O8 C36 H36B . . . 109.50 no
H36A C36 H36B . . . 109.50 no
O8 C36 H36C . . . 109.50 no
H36A C36 H36C . . . 109.50 no
H36B C36 H36C . . . 109.50 no
C38 C37 C32 . . . 112.2(3) no
C38 C37 H37A . . . 109.20 no
C32 C37 H37A . . . 109.20 no
C38 C37 H37B . . . 109.20 no
C32 C37 H37B . . . 109.20 no
H37A C37 H37B . . . 107.90 no
C39 C38 C43 . . . 118.7(4) no
C39 C38 C37 . . . 120.8(4) no
C43 C38 C37 . . . 120.5(4) no
O9 C39 C38 . . . 116.3(4) no
O9 C39 C40 . . . 123.7(4) no
C38 C39 C40 . . . 119.9(4) no
C39 C40 C41 . . . 122.0(4) no
C39 C40 H40 . . . 119.00 no
C41 C40 H40 . . . 119.00 no
C42 C41 C40 . . . 118.0(4) no
C42 C41 C1 . . . 122.5(5) no
C40 C41 C1 . . . 119.4(5) no
C41 C42 O10 . . . 117.3(4) no
C41 C42 C43 . . . 120.6(4) no
O10 C42 C43 . . . 122.1(5) no
C38 C43 C42 . . . 120.8(4) no
C38 C43 H43 . . . 119.60 no
C42 C43 H43 . . . 119.60 no
O9 C44 H44A . . . 109.50 no
O9 C44 H44B . . . 109.50 no
H44A C44 H44B . . . 109.50 no
O9 C44 H44C . . . 109.50 no
H44A C44 H44C . . . 109.50 no
H44B C44 H44C . . . 109.50 no
O10 C45 H45A . . . 109.50 no
O10 C45 H45B . . . 109.50 no
H45A C45 H45B . . . 109.50 no
O10 C45 H45C . . . 109.50 no
H45A C45 H45C . . . 109.50 no
H45B C45 H45C . . . 109.50 no
C47 C46 Br1 . . . 112.9(6) no
C47 C46 H46A . . . 109.00 no
Br1 C46 H46A . . . 109.00 no
C47 C46 H46B . . . 109.00 no
Br1 C46 H46B . . . 109.00 no
H46A C46 H46B . . . 107.80 no
C46 C47 C48 . . . 110.2(7) no
C46 C47 H47A . . . 109.60 no
C48 C47 H47A . . . 109.60 no
C46 C47 H47B . . . 109.60 no
C48 C47 H47B . . . 109.60 no
H47A C47 H47B . . . 108.10 no
C49 C48 C47 . . . 113.7(8) no
C49 C48 H48A . . . 108.80 no
C47 C48 H48A . . . 108.80 no
C49 C48 H48B . . . 108.80 no
C47 C48 H48B . . . 108.80 no
H48A C48 H48B . . . 107.70 no
C48 C49 C50 . . . 111.7(7) no
C48 C49 H49A . . . 109.30 no
C50 C49 H49A . . . 109.30 no
C48 C49 H49B . . . 109.30 no
C50 C49 H49B . . . 109.30 no
H49A C49 H49B . . . 107.90 no
C51 C50 C49 . . . 109.0(7) no
C51 C50 H50A . . . 109.90 no
C49 C50 H50A . . . 109.90 no
C51 C50 H50B . . . 109.90 no
C49 C50 H50B . . . 109.90 no
H50A C50 H50B . . . 108.30 no
C50 C51 Br2 . . . 112.4(6) no
C50 C51 H51A . . . 109.10 no
Br2 C51 H51A . . . 109.10 no
C50 C51 H51B . . . 109.10 no
Br2 C51 H51B . . . 109.10 no
H51A C51 H51B . . . 107.90 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C41 C1 C2 C3 . . . . -84.2(6) no
C41 C1 C2 C7 . . . . 93.0(6) no
C7 C2 C3 C4 . . . . 0.2(7) no
C1 C2 C3 C4 . . . . 177.4(4) no
C7 C2 C3 O1 . . . . 179.7(4) no
C1 C2 C3 O1 . . . . -3.0(6) no
C8 O1 C3 C4 . . . . 4.6(7) no
C8 O1 C3 C2 . . . . -174.9(4) no
C2 C3 C4 C5 . . . . 0.4(7) no
O1 C3 C4 C5 . . . . -179.1(4) no
C3 C4 C5 C6 . . . . 0.4(7) no
C3 C4 C5 C10 . . . . -179.8(4) no
C4 C5 C6 O2 . . . . -179.6(4) no
C10 C5 C6 O2 . . . . 0.7(7) no
C4 C5 C6 C7 . . . . -1.9(7) no
C10 C5 C6 C7 . . . . 178.4(4) no
C9 O2 C6 C5 . . . . -169.3(5) no
C9 O2 C6 C7 . . . . 13.0(7) no
C5 C6 C7 C2 . . . . 2.5(7) no
O2 C6 C7 C2 . . . . -179.9(4) no
C3 C2 C7 C6 . . . . -1.6(7) no
C1 C2 C7 C6 . . . . -178.9(4) no
C6 C5 C10 C11 . . . . -92.8(5) no
C4 C5 C10 C11 . . . . 87.5(6) no
C5 C10 C11 C16 . . . . 82.8(5) no
C5 C10 C11 C12 . . . . -95.0(5) no
C17 O3 C12 C13 . . . . 6.9(8) no
C17 O3 C12 C11 . . . . -174.9(5) no
C16 C11 C12 O3 . . . . -177.9(4) no
C10 C11 C12 O3 . . . . 0.0(6) no
C16 C11 C12 C13 . . . . 0.3(7) no
C10 C11 C12 C13 . . . . 178.2(4) no
O3 C12 C13 C14 . . . . 178.5(4) no
C11 C12 C13 C14 . . . . 0.4(7) no
C12 C13 C14 C15 . . . . -0.7(6) no
C12 C13 C14 C19 . . . . 179.9(4) no
C18 O4 C15 C16 . . . . 4.7(7) no
C18 O4 C15 C14 . . . . -176.0(4) no
C13 C14 C15 C16 . . . . 0.3(6) no
C19 C14 C15 C16 . . . . 179.6(4) no
C13 C14 C15 O4 . . . . -179.1(4) no
C19 C14 C15 O4 . . . . 0.3(6) no
O4 C15 C16 C11 . . . . 179.8(4) no
C14 C15 C16 C11 . . . . 0.5(7) no
C12 C11 C16 C15 . . . . -0.8(7) no
C10 C11 C16 C15 . . . . -178.6(4) no
C13 C14 C19 C20 . . . . 92.0(5) no
C15 C14 C19 C20 . . . . -87.4(5) no
C14 C19 C20 C25 . . . . 86.0(5) no
C14 C19 C20 C21 . . . . -91.1(5) no
C26 O5 C21 C22 . . . . 14.8(7) no
C26 O5 C21 C20 . . . . -167.4(5) no
C25 C20 C21 O5 . . . . -178.6(4) no
C19 C20 C21 O5 . . . . -1.4(6) no
C25 C20 C21 C22 . . . . -0.7(7) no
C19 C20 C21 C22 . . . . 176.4(4) no
O5 C21 C22 C23 . . . . 176.3(4) no
C20 C21 C22 C23 . . . . -1.4(7) no
C21 C22 C23 C24 . . . . 2.6(7) no
C21 C22 C23 C28 . . . . -175.9(4) no
C27 O6 C24 C23 . . . . 167.6(4) no
C27 O6 C24 C25 . . . . -13.0(7) no
C22 C23 C24 O6 . . . . 177.7(4) no
C28 C23 C24 O6 . . . . -3.9(6) no
C22 C23 C24 C25 . . . . -1.6(7) no
C28 C23 C24 C25 . . . . 176.8(4) no
C21 C20 C25 C24 . . . . 1.6(7) no
C19 C20 C25 C24 . . . . -175.5(4) no
O6 C24 C25 C20 . . . . -179.8(4) no
C23 C24 C25 C20 . . . . -0.5(7) no
C22 C23 C28 C29 . . . . 92.8(5) no
C24 C23 C28 C29 . . . . -85.5(5) no
C23 C28 C29 C30 . . . . -89.7(5) no
C23 C28 C29 C34 . . . . 87.2(5) no
C35 O7 C30 C31 . . . . 11.1(6) no
C35 O7 C30 C29 . . . . -169.4(4) no
C34 C29 C30 O7 . . . . -179.0(4) no
C28 C29 C30 O7 . . . . -2.0(6) no
C34 C29 C30 C31 . . . . 0.6(6) no
C28 C29 C30 C31 . . . . 177.6(4) no
O7 C30 C31 C32 . . . . 178.6(4) no
C29 C30 C31 C32 . . . . -1.0(6) no
C30 C31 C32 C33 . . . . 1.3(6) no
C30 C31 C32 C37 . . . . -179.7(4) no
C36 O8 C33 C34 . . . . 6.3(7) no
C36 O8 C33 C32 . . . . -175.8(5) no
C31 C32 C33 C34 . . . . -1.4(6) no
C37 C32 C33 C34 . . . . 179.7(4) no
C31 C32 C33 O8 . . . . -179.3(4) no
C37 C32 C33 O8 . . . . 1.8(6) no
O8 C33 C34 C29 . . . . 178.8(4) no
C32 C33 C34 C29 . . . . 1.1(7) no
C30 C29 C34 C33 . . . . -0.7(6) no
C28 C29 C34 C33 . . . . -177.7(4) no
C33 C32 C37 C38 . . . . -89.8(5) no
C31 C32 C37 C38 . . . . 91.3(5) no
C32 C37 C38 C39 . . . . -84.4(5) no
C32 C37 C38 C43 . . . . 93.9(5) no
C44 O9 C39 C38 . . . . -178.3(4) no
C44 O9 C39 C40 . . . . 0.0(6) no
C43 C38 C39 O9 . . . . -179.9(4) no
C37 C38 C39 O9 . . . . -1.5(6) no
C43 C38 C39 C40 . . . . 1.8(6) no
C37 C38 C39 C40 . . . . -179.9(4) no
O9 C39 C40 C41 . . . . 179.6(4) no
C38 C39 C40 C41 . . . . -2.2(7) no
C39 C40 C41 C42 . . . . 1.0(7) no
C39 C40 C41 C1 . . . . -175.2(4) no
C2 C1 C41 C42 . . . . -93.8(6) no
C2 C1 C41 C40 . . . . 82.3(6) no
C40 C41 C42 O10 . . . . -178.0(4) no
C1 C41 C42 O10 . . . . -1.9(7) no
C40 C41 C42 C43 . . . . 0.5(7) no
C1 C41 C42 C43 . . . . 176.6(4) no
C45 O10 C42 C41 . . . . -173.8(6) no
C45 O10 C42 C43 . . . . 7.8(8) no
C39 C38 C43 C42 . . . . -0.3(7) no
C37 C38 C43 C42 . . . . -178.7(4) no
C41 C42 C43 C38 . . . . -0.8(7) no
O10 C42 C43 C38 . . . . 177.6(4) no
Br1 C46 C47 C48 . . . . -178.8(7) no
C46 C47 C48 C49 . . . . -174.6(10) no
C47 C48 C49 C50 . . . . -177.1(8) no
C48 C49 C50 C51 . . . . -169.8(9) no
C49 C50 C51 Br2 . . . . -178.1(7) no