#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:30:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180302 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151662.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7151662
loop_
_publ_author_name
'Helttunen, Kaisa'
'Nauha, Elisa'
'Kurronen, Anni'
'Shahgaldian, Patrick'
'Nissinen, Maija'
_publ_section_title
;
 Conformational polymorphism and amphiphilic properties of
 resorcinarene octapodands.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              906
_journal_page_last               914
_journal_paper_doi               10.1039/C0OB00602E
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C103 H110 N16 O25'
_chemical_formula_weight         1972.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.189(2)
_cell_angle_beta                 100.4270(16)
_cell_angle_gamma                99.9650(11)
_cell_formula_units_Z            2
_cell_length_a                   11.1398(3)
_cell_length_b                   22.0112(6)
_cell_length_c                   22.5117(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4804.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23754
_diffrn_reflns_theta_full        66.84
_diffrn_reflns_theta_max         66.84
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         16232
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.3077
_reflns_number_gt                9865
_reflns_number_total             16232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00602E.TXT
_cod_data_source_block           2A
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.3865(3) 0.10638(16) 0.25365(15) 0.0410(8) Uani 1 1 d . . .
O6 O 0.4741(3) -0.10092(16) 0.25802(15) 0.0416(8) Uani 1 1 d . . .
O11 O 0.8181(3) 0.29948(16) 0.20435(17) 0.0417(8) Uani 1 1 d . . .
O13 O 0.3678(3) 0.20024(16) 0.15363(16) 0.0397(8) Uani 1 1 d . . .
O18 O 0.9496(3) 0.02373(16) 0.33244(15) 0.0372(8) Uani 1 1 d . . .
O20 O 0.8926(3) 0.22816(15) 0.31231(15) 0.0374(8) Uani 1 1 d . . .
O25 O 0.5424(3) -0.24614(17) 0.18010(18) 0.0460(8) Uani 1 1 d . . .
O27 O 0.9913(3) -0.13607(17) 0.25857(17) 0.0467(9) Uani 1 1 d . . .
C1 C 0.4658(4) -0.0814(2) 0.1626(2) 0.0317(10) Uani 1 1 d . . .
C2 C 0.4506(4) -0.0394(2) 0.1309(2) 0.0323(10) Uani 1 1 d . . .
H2 H 0.4583 -0.0546 0.0864 0.039 Uiso 1 1 calc R . .
C3 C 0.4246(4) 0.0236(2) 0.1604(2) 0.0304(10) Uani 1 1 d . . .
C4 C 0.4161(4) 0.0446(2) 0.2265(2) 0.0336(10) Uani 1 1 d . . .
C5 C 0.4326(5) 0.0053(2) 0.2608(2) 0.0371(11) Uani 1 1 d . . .
H5 H 0.4266 0.0208 0.3056 0.044 Uiso 1 1 calc R . .
C6 C 0.4580(5) -0.0571(2) 0.2284(2) 0.0348(11) Uani 1 1 d . . .
C7 C 0.3993(4) 0.0672(2) 0.1241(2) 0.0310(10) Uani 1 1 d . . .
H7 H 0.3253 0.0842 0.1361 0.037 Uiso 1 1 calc R . .
C8 C 0.5098(4) 0.1303(2) 0.1482(2) 0.0312(10) Uani 1 1 d . . .
C9 C 0.6336(4) 0.1263(2) 0.1558(2) 0.0299(10) Uani 1 1 d . . .
H9 H 0.6483 0.0829 0.1482 0.036 Uiso 1 1 calc R . .
C10 C 0.7383(4) 0.1808(2) 0.1737(2) 0.0310(10) Uani 1 1 d . . .
C11 C 0.7155(4) 0.2446(2) 0.1863(2) 0.0342(10) Uani 1 1 d . . .
C12 C 0.5927(4) 0.2515(2) 0.1797(2) 0.0380(11) Uani 1 1 d . . .
H12 H 0.5782 0.2950 0.1879 0.046 Uiso 1 1 calc R . .
C13 C 0.4906(4) 0.1949(2) 0.1613(2) 0.0339(10) Uani 1 1 d . . .
C14 C 0.8712(4) 0.1707(2) 0.1774(2) 0.0310(10) Uani 1 1 d . . .
H14 H 0.9323 0.2174 0.2018 0.037 Uiso 1 1 calc R . .
C15 C 0.8983(4) 0.1321(2) 0.2195(2) 0.0293(10) Uani 1 1 d . . .
C16 C 0.9184(4) 0.0669(2) 0.1934(2) 0.0313(10) Uani 1 1 d . . .
H16 H 0.9181 0.0463 0.1475 0.038 Uiso 1 1 calc R . .
C17 C 0.9388(4) 0.0306(2) 0.2306(2) 0.0293(10) Uani 1 1 d . . .
C18 C 0.9334(4) 0.0613(2) 0.2972(2) 0.0298(10) Uani 1 1 d . . .
C19 C 0.9146(4) 0.1259(2) 0.3255(2) 0.0342(10) Uani 1 1 d . . .
H19 H 0.9116 0.1458 0.3709 0.041 Uiso 1 1 calc R . .
C20 C 0.9001(4) 0.1615(2) 0.2868(2) 0.0311(10) Uani 1 1 d . . .
C21 C 0.9621(5) -0.0405(2) 0.2026(2) 0.0356(11) Uani 1 1 d . A .
H21 H 1.0387 -0.0386 0.2350 0.043 Uiso 1 1 calc R . .
C22 C 0.8522(5) -0.0949(2) 0.1993(2) 0.0344(10) Uani 1 1 d . . .
C23 C 0.7263(5) -0.1007(2) 0.1690(2) 0.0336(10) Uani 1 1 d . . .
H23 H 0.7111 -0.0683 0.1524 0.040 Uiso 1 1 calc R . .
C24 C 0.6242(5) -0.1498(2) 0.1621(2) 0.0330(10) Uani 1 1 d . . .
C25 C 0.6470(5) -0.1967(2) 0.1870(2) 0.0373(11) Uani 1 1 d . . .
C26 C 0.7695(5) -0.1928(2) 0.2184(2) 0.0396(11) Uani 1 1 d . . .
H26 H 0.7837 -0.2244 0.2360 0.048 Uiso 1 1 calc R . .
C27 C 0.8704(5) -0.1427(2) 0.2238(2) 0.0359(11) Uani 1 1 d . . .
C28 C 0.4901(5) -0.1516(2) 0.1293(2) 0.0363(11) Uani 1 1 d . . .
H28 H 0.4300 -0.1843 0.1381 0.044 Uiso 1 1 calc R . .
C29 C 0.3609(5) 0.0262(2) 0.0473(2) 0.0395(11) Uani 1 1 d . . .
H29A H 0.4356 0.0137 0.0329 0.047 Uiso 1 1 calc R . .
H29B H 0.2954 -0.0169 0.0341 0.047 Uiso 1 1 calc R . .
C30 C 0.3096(6) 0.0655(3) 0.0107(3) 0.0616(16) Uani 1 1 d . . .
H30A H 0.2876 0.0372 -0.0380 0.092 Uiso 1 1 calc R . .
H30B H 0.3744 0.1080 0.0230 0.092 Uiso 1 1 calc R . .
H30C H 0.2339 0.0768 0.0234 0.092 Uiso 1 1 calc R . .
C31 C 0.8900(5) 0.1383(2) 0.1076(2) 0.0348(10) Uani 1 1 d . . .
H31A H 0.8301 0.0919 0.0820 0.042 Uiso 1 1 calc R . .
H31B H 0.9771 0.1328 0.1119 0.042 Uiso 1 1 calc R . .
C32 C 0.8702(5) 0.1799(3) 0.0677(3) 0.0485(13) Uani 1 1 d . . .
H32A H 0.8847 0.1564 0.0236 0.073 Uiso 1 1 calc R . .
H32B H 0.9301 0.2257 0.0922 0.073 Uiso 1 1 calc R . .
H32C H 0.7833 0.1842 0.0617 0.073 Uiso 1 1 calc R . .
C33 C 0.9888(6) -0.0628(3) 0.1353(3) 0.0577(16) Uani 1 1 d . . .
H33A H 0.9829 -0.1124 0.1174 0.069 Uiso 0.701(11) 1 calc PR A 1
H33B H 0.9199 -0.0574 0.1047 0.069 Uiso 0.701(11) 1 calc PR A 1
H33C H 0.9822 -0.1125 0.1175 0.069 Uiso 0.299(11) 1 d PR A 2
H33D H 0.9204 -0.0571 0.1047 0.069 Uiso 0.299(11) 1 d PR A 2
C34A C 1.1051(7) -0.0297(4) 0.1311(4) 0.051(2) Uani 0.701(11) 1 d P A 1
H34A H 1.1117 -0.0519 0.0850 0.077 Uiso 0.701(11) 1 calc PR A 1
H34B H 1.1753 -0.0328 0.1619 0.077 Uiso 0.701(11) 1 calc PR A 1
H34C H 1.1092 0.0187 0.1433 0.077 Uiso 0.701(11) 1 calc PR A 1
C34B C 1.0798(17) -0.1093(9) 0.1260(8) 0.041(5) Uani 0.299(11) 1 d P A 2
H34D H 1.0933 -0.1227 0.0813 0.061 Uiso 0.299(11) 1 calc PR A 2
H34E H 1.0426 -0.1505 0.1305 0.061 Uiso 0.299(11) 1 calc PR A 2
H34F H 1.1611 -0.0843 0.1603 0.061 Uiso 0.299(11) 1 calc PR A 2
C35 C 0.4637(5) -0.1795(3) 0.0527(2) 0.0431(12) Uani 1 1 d . . .
H35A H 0.3804 -0.1744 0.0342 0.052 Uiso 1 1 calc R . .
H35B H 0.5291 -0.1517 0.0424 0.052 Uiso 1 1 calc R . .
C36 C 0.4632(6) -0.2545(3) 0.0183(3) 0.0546(14) Uani 1 1 d . . .
H36A H 0.4448 -0.2696 -0.0303 0.082 Uiso 1 1 calc R . .
H36B H 0.3981 -0.2825 0.0280 0.082 Uiso 1 1 calc R . .
H36C H 0.5464 -0.2597 0.0352 0.082 Uiso 1 1 calc R . .
O101 O 0.5849(4) 0.3115(2) 0.3644(3) 0.0880(16) Uani 1 1 d . . .
O102 O 0.6254(4) 0.4063(2) 0.3561(3) 0.0850(14) Uani 1 1 d . . .
N1 N 0.3526(4) 0.2363(2) 0.3285(2) 0.0398(10) Uani 1 1 d D . .
H1N H 0.436(3) 0.242(3) 0.336(3) 0.048 Uiso 1 1 d D . .
N2 N 0.5496(5) 0.3572(3) 0.3533(2) 0.0600(13) Uani 1 1 d . . .
C37 C 0.3181(5) 0.1157(2) 0.3030(2) 0.0384(11) Uani 1 1 d . . .
H37A H 0.3766 0.1284 0.3473 0.046 Uiso 1 1 calc R . .
H37B H 0.2530 0.0726 0.2903 0.046 Uiso 1 1 calc R . .
C38 C 0.2563(5) 0.1721(2) 0.3062(3) 0.0414(12) Uani 1 1 d . . .
H38A H 0.2008 0.1597 0.2612 0.050 Uiso 1 1 calc R . .
H38B H 0.2032 0.1777 0.3378 0.050 Uiso 1 1 calc R . .
C39 C 0.3250(5) 0.2922(2) 0.3250(2) 0.0369(11) Uani 1 1 d . . .
C40 C 0.1959(5) 0.2931(3) 0.3079(2) 0.0431(12) Uani 1 1 d . . .
H40 H 0.1310 0.2551 0.3018 0.052 Uiso 1 1 calc R . .
C41 C 0.1632(5) 0.3474(3) 0.3002(2) 0.0484(13) Uani 1 1 d . . .
H41 H 0.0762 0.3455 0.2866 0.058 Uiso 1 1 calc R . .
C42 C 0.2547(6) 0.4046(3) 0.3119(3) 0.0564(15) Uani 1 1 d . . .
H42 H 0.2306 0.4419 0.3065 0.068 Uiso 1 1 calc R . .
C43 C 0.3799(6) 0.4080(3) 0.3311(3) 0.0547(14) Uani 1 1 d . . .
H43 H 0.4429 0.4481 0.3403 0.066 Uiso 1 1 calc R . .
C44 C 0.4156(5) 0.3517(3) 0.3372(2) 0.0460(12) Uani 1 1 d . . .
O103 O 0.4481(5) -0.0517(2) 0.52264(19) 0.0775(14) Uani 1 1 d . . .
O104 O 0.3939(5) -0.1016(2) 0.5841(2) 0.0780(13) Uani 1 1 d . . .
N3 N 0.4948(5) -0.1231(2) 0.4090(2) 0.0511(12) Uani 1 1 d . . .
H3N H 0.4915 -0.0819 0.4357 0.061 Uiso 1 1 calc R . .
N4 N 0.4302(5) -0.1028(3) 0.5352(2) 0.0608(13) Uani 1 1 d . . .
C45 C 0.4917(6) -0.0761(3) 0.3280(2) 0.0450(13) Uani 1 1 d . . .
H45A H 0.4168 -0.0619 0.3406 0.054 Uiso 1 1 calc R . .
H45B H 0.5675 -0.0363 0.3529 0.054 Uiso 1 1 calc R . .
C46 C 0.5092(5) -0.1359(3) 0.3428(2) 0.0442(12) Uani 1 1 d . . .
H46A H 0.4455 -0.1786 0.3086 0.053 Uiso 1 1 calc R . .
H46B H 0.5946 -0.1420 0.3407 0.053 Uiso 1 1 calc R . .
C47 C 0.4861(5) -0.1723(3) 0.4320(2) 0.0455(13) Uani 1 1 d . . .
C48 C 0.5074(5) -0.2363(3) 0.3942(3) 0.0474(13) Uani 1 1 d . . .
H48 H 0.5240 -0.2448 0.3521 0.057 Uiso 1 1 calc R . .
C49 C 0.5048(5) -0.2859(3) 0.4161(3) 0.0550(15) Uani 1 1 d . . .
H49 H 0.5214 -0.3276 0.3894 0.066 Uiso 1 1 calc R . .
C50 C 0.4782(5) -0.2768(3) 0.4770(3) 0.0601(16) Uani 1 1 d . . .
H50 H 0.4773 -0.3115 0.4921 0.072 Uiso 1 1 calc R . .
C51 C 0.4537(5) -0.2169(3) 0.5140(3) 0.0546(15) Uani 1 1 d . . .
H51 H 0.4339 -0.2101 0.5551 0.066 Uiso 1 1 calc R . .
C52 C 0.4569(5) -0.1649(3) 0.4927(2) 0.0464(13) Uani 1 1 d . . .
O105 O 0.8866(5) 0.5532(2) 0.1500(2) 0.0704(13) Uani 1 1 d . . .
O106 O 0.8452(5) 0.6499(2) 0.1979(2) 0.0772(14) Uani 1 1 d . . .
N5 N 0.8953(4) 0.4706(2) 0.2091(2) 0.0401(10) Uani 1 1 d . . .
H5N H 0.9075 0.4765 0.1740 0.048 Uiso 1 1 calc R . .
N6 N 0.8581(5) 0.5947(2) 0.1967(2) 0.0543(13) Uani 1 1 d . . .
C53 C 0.7922(5) 0.3561(2) 0.1937(3) 0.0419(12) Uani 1 1 d . . .
H53A H 0.7361 0.3761 0.2210 0.050 Uiso 1 1 calc R . .
H53B H 0.7487 0.3407 0.1458 0.050 Uiso 1 1 calc R . .
C54 C 0.9163(5) 0.4092(2) 0.2140(3) 0.0405(11) Uani 1 1 d . . .
H54A H 0.9624 0.4214 0.2608 0.049 Uiso 1 1 calc R . .
H54B H 0.9694 0.3898 0.1845 0.049 Uiso 1 1 calc R . .
C55 C 0.8583(5) 0.5190(2) 0.2551(2) 0.0401(12) Uani 1 1 d . . .
C56 C 0.8331(6) 0.5115(3) 0.3115(3) 0.0603(16) Uani 1 1 d . . .
H56 H 0.8413 0.4710 0.3157 0.072 Uiso 1 1 calc R . .
C57 C 0.7979(8) 0.5592(3) 0.3600(3) 0.075(2) Uani 1 1 d . . .
H57 H 0.7833 0.5515 0.3971 0.090 Uiso 1 1 calc R . .
C58 C 0.7829(7) 0.6196(3) 0.3561(3) 0.0707(18) Uani 1 1 d . . .
H58 H 0.7593 0.6531 0.3904 0.085 Uiso 1 1 calc R . .
C59 C 0.8027(5) 0.6289(3) 0.3027(3) 0.0565(15) Uani 1 1 d . . .
H59 H 0.7920 0.6693 0.2992 0.068 Uiso 1 1 calc R . .
C60 C 0.8393(5) 0.5794(2) 0.2515(3) 0.0446(13) Uani 1 1 d . . .
O107 O 0.1824(4) 0.44304(19) 0.17251(19) 0.0548(10) Uani 1 1 d . . .
O108 O 0.1824(5) 0.4967(2) 0.1107(2) 0.0799(14) Uani 1 1 d . . .
N7 N 0.1838(4) 0.3133(2) 0.1241(2) 0.0395(9) Uani 1 1 d D . .
H7N H 0.191(5) 0.352(2) 0.160(2) 0.047 Uiso 1 1 d D . .
N8 N 0.1868(4) 0.4450(2) 0.1188(2) 0.0501(11) Uani 1 1 d . . .
C61 C 0.3479(4) 0.2616(2) 0.1514(2) 0.0370(11) Uani 1 1 d . . .
H61A H 0.3848 0.2697 0.1174 0.044 Uiso 1 1 calc R . .
H61B H 0.3896 0.3013 0.1957 0.044 Uiso 1 1 calc R . .
C62 C 0.2076(4) 0.2537(3) 0.1332(2) 0.0384(11) Uani 1 1 d . . .
H62A H 0.1652 0.2113 0.0912 0.046 Uiso 1 1 calc R . .
H62B H 0.1724 0.2499 0.1693 0.046 Uiso 1 1 calc R . .
C63 C 0.1943(4) 0.3227(3) 0.0683(2) 0.0366(11) Uani 1 1 d . . .
C64 C 0.2018(5) 0.2685(3) 0.0107(2) 0.0446(12) Uani 1 1 d . . .
H64 H 0.2015 0.2256 0.0114 0.054 Uiso 1 1 calc R . .
C65 C 0.2096(5) 0.2755(3) -0.0470(3) 0.0549(15) Uani 1 1 d . . .
H65 H 0.2151 0.2377 -0.0850 0.066 Uiso 1 1 calc R . .
C66 C 0.2093(6) 0.3368(4) -0.0499(3) 0.0607(16) Uani 1 1 d . . .
H66 H 0.2145 0.3413 -0.0897 0.073 Uiso 1 1 calc R . .
C68 C 0.1933(5) 0.3847(3) 0.0634(2) 0.0402(11) Uani 1 1 d . . .
O109 O 0.7751(4) 0.0372(2) 0.5649(2) 0.0662(12) Uani 1 1 d . . .
O110 O 0.7226(5) -0.0181(3) 0.6207(2) 0.0768(14) Uani 1 1 d . . .
N9 N 0.8367(5) -0.0255(2) 0.4523(2) 0.0492(11) Uani 1 1 d D . .
H9N H 0.825(5) 0.014(2) 0.480(2) 0.059 Uiso 1 1 d D . .
N10 N 0.7611(4) -0.0158(3) 0.5732(2) 0.0536(12) Uani 1 1 d . . .
C69 C 0.8884(5) 0.0339(3) 0.3855(2) 0.0411(12) Uani 1 1 d . . .
H69A H 0.8031 0.0400 0.3726 0.049 Uiso 1 1 calc R . .
H69B H 0.9396 0.0745 0.4275 0.049 Uiso 1 1 calc R . .
C67 C 0.2015(5) 0.3912(3) 0.0048(3) 0.0520(14) Uani 1 1 d . . .
H67 H 0.2017 0.4336 0.0030 0.062 Uiso 1 1 calc R . .
C70 C 0.8799(5) -0.0300(3) 0.3938(3) 0.0463(12) Uani 1 1 d . . .
H70A H 0.8203 -0.0689 0.3530 0.056 Uiso 1 1 calc R . .
H70B H 0.9642 -0.0391 0.3986 0.056 Uiso 1 1 calc R . .
C71 C 0.8294(5) -0.0763(3) 0.4715(2) 0.0421(12) Uani 1 1 d . . .
C72 C 0.8608(5) -0.1377(3) 0.4330(3) 0.0519(14) Uani 1 1 d . . .
H72 H 0.8859 -0.1426 0.3936 0.062 Uiso 1 1 calc R . .
C73 C 0.8550(5) -0.1893(3) 0.4527(3) 0.0522(14) Uani 1 1 d . . .
H73 H 0.8768 -0.2294 0.4263 0.063 Uiso 1 1 calc R . .
C74 C 0.8191(5) -0.1855(3) 0.5086(3) 0.0588(16) Uani 1 1 d . . .
H74 H 0.8162 -0.2220 0.5213 0.071 Uiso 1 1 calc R . .
C75 C 0.7879(5) -0.1290(3) 0.5452(3) 0.0501(13) Uani 1 1 d . . .
H75 H 0.7609 -0.1264 0.5836 0.060 Uiso 1 1 calc R . .
C76 C 0.7936(5) -0.0739(3) 0.5289(3) 0.0438(12) Uani 1 1 d . . .
O111 O 1.2318(4) 0.3375(2) 0.4777(2) 0.0609(11) Uani 1 1 d . . .
O112 O 1.4070(4) 0.4138(3) 0.5064(3) 0.0825(14) Uani 1 1 d . . .
N11 N 1.0149(4) 0.3562(2) 0.4300(2) 0.0413(10) Uani 1 1 d D . .
H11N H 1.050(5) 0.323(2) 0.431(3) 0.050 Uiso 1 1 d D . .
N12 N 1.2915(5) 0.3945(2) 0.4857(2) 0.0522(11) Uani 1 1 d . . .
C77 C 0.8406(5) 0.2545(2) 0.3671(3) 0.0444(12) Uani 1 1 d . . .
H77A H 0.8721 0.2398 0.4018 0.053 Uiso 1 1 calc R . .
H77B H 0.7470 0.2378 0.3518 0.053 Uiso 1 1 calc R . .
C78 C 0.8821(5) 0.3312(2) 0.3948(3) 0.0429(12) Uani 1 1 d . . .
H78A H 0.8664 0.3448 0.3577 0.051 Uiso 1 1 calc R . .
H78B H 0.8324 0.3518 0.4259 0.051 Uiso 1 1 calc R . .
C79 C 1.0898(5) 0.4177(2) 0.4426(2) 0.0386(11) Uani 1 1 d . . .
C80 C 1.0360(5) 0.4657(2) 0.4290(2) 0.0441(12) Uani 1 1 d . . .
H80 H 0.9466 0.4544 0.4116 0.053 Uiso 1 1 calc R . .
C81 C 1.1089(6) 0.5286(3) 0.4402(3) 0.0540(14) Uani 1 1 d . . .
H81 H 1.0694 0.5596 0.4301 0.065 Uiso 1 1 calc R . .
C82 C 1.2402(6) 0.5469(3) 0.4663(3) 0.0593(15) Uani 1 1 d . . .
H82 H 1.2899 0.5902 0.4737 0.071 Uiso 1 1 calc R . .
C83 C 1.2970(6) 0.5026(3) 0.4812(3) 0.0536(14) Uani 1 1 d . . .
H83 H 1.3864 0.5152 0.4992 0.064 Uiso 1 1 calc R . .
C84 C 1.2236(5) 0.4383(3) 0.4701(2) 0.0454(12) Uani 1 1 d . . .
O113 O 0.4633(7) -0.4792(4) 0.2639(3) 0.114(2) Uani 1 1 d . . .
O114 O 0.5091(8) -0.5771(4) 0.2257(4) 0.157(3) Uani 1 1 d . . .
N13 N 0.4666(6) -0.4060(3) 0.2004(3) 0.0882(18) Uani 1 1 d . . .
H13N H 0.4546 -0.4081 0.2372 0.106 Uiso 1 1 calc R . .
N14 N 0.4993(7) -0.5264(4) 0.2194(4) 0.103(2) Uani 1 1 d . . .
C85 C 0.5658(6) -0.2961(3) 0.2017(4) 0.0648(17) Uani 1 1 d . . .
H85A H 0.6062 -0.2741 0.2508 0.078 Uiso 1 1 calc R . .
H85B H 0.6236 -0.3198 0.1787 0.078 Uiso 1 1 calc R . .
C86 C 0.4439(7) -0.3456(4) 0.1855(4) 0.081(2) Uani 1 1 d . . .
H86A H 0.3989 -0.3630 0.1374 0.098 Uiso 1 1 calc R . .
H86B H 0.3902 -0.3227 0.2126 0.098 Uiso 1 1 calc R . .
C87 C 0.5073(5) -0.4581(2) 0.1538(2) 0.0609(16) Uani 1 1 d G . .
C88 C 0.5406(7) -0.4517(3) 0.0996(3) 0.136(4) Uani 1 1 d G . .
H88 H 0.5341 -0.4125 0.0923 0.163 Uiso 1 1 calc R . .
C89 C 0.5836(8) -0.5024(4) 0.0560(3) 0.150(5) Uani 1 1 d G . .
H89 H 0.6063 -0.4980 0.0189 0.180 Uiso 1 1 calc R . .
C90 C 0.5932(7) -0.5597(3) 0.0667(3) 0.122(4) Uani 1 1 d G . .
H90 H 0.6225 -0.5944 0.0369 0.146 Uiso 1 1 calc R . .
C91 C 0.5599(5) -0.5661(2) 0.1209(3) 0.116(4) Uani 1 1 d G . .
H91 H 0.5665 -0.6052 0.1282 0.139 Uiso 1 1 calc R . .
C92 C 0.5170(5) -0.5153(2) 0.1645(3) 0.087(3) Uani 1 1 d G . .
O115 O 1.1616(5) -0.1602(3) 0.4537(3) 0.0908(15) Uani 1 1 d . . .
O116 O 1.1276(6) -0.2424(4) 0.4827(4) 0.138(3) Uani 1 1 d . . .
N16 N 1.1480(5) -0.2195(3) 0.4479(3) 0.0728(16) Uani 1 1 d . . .
N15 N 1.1696(5) -0.1901(3) 0.3308(3) 0.0708(15) Uani 1 1 d . . .
H15N H 1.1707 -0.1575 0.3695 0.085 Uiso 1 1 calc R . .
C93 C 1.0509(6) -0.1865(4) 0.2280(3) 0.0718(18) Uani 1 1 d . . .
H93A H 1.0638 -0.1857 0.1859 0.086 Uiso 1 1 calc R . .
H93B H 0.9972 -0.2325 0.2168 0.086 Uiso 1 1 calc R . .
C94 C 1.1761(6) -0.1723(4) 0.2759(4) 0.0747(19) Uani 1 1 d . . .
H94A H 1.2290 -0.1979 0.2503 0.090 Uiso 1 1 calc R . .
H94B H 1.2194 -0.1227 0.2950 0.090 Uiso 1 1 calc R . .
C95 C 1.1614(4) -0.25766(17) 0.3261(2) 0.0586(15) Uani 1 1 d G . .
C96 C 1.1661(4) -0.3081(2) 0.26594(17) 0.0557(15) Uani 1 1 d G . .
H96 H 1.1669 -0.2984 0.2285 0.067 Uiso 1 1 calc R . .
C97 C 1.1697(4) -0.37283(18) 0.2606(2) 0.081(2) Uani 1 1 d G . .
H97 H 1.1730 -0.4073 0.2195 0.097 Uiso 1 1 calc R . .
C98 C 1.1686(4) -0.3871(2) 0.3154(3) 0.113(4) Uani 1 1 d G . .
H98 H 1.1711 -0.4313 0.3118 0.135 Uiso 1 1 calc R . .
C99 C 1.1639(4) -0.3367(3) 0.3756(3) 0.101(3) Uani 1 1 d G . .
H99 H 1.1632 -0.3464 0.4131 0.122 Uiso 1 1 calc R . .
C100 C 1.1603(4) -0.2719(3) 0.38095(17) 0.076(2) Uani 1 1 d G . .
O200 O 0.8901(5) 0.3754(3) 0.0620(3) 0.1015(18) Uani 1 1 d . . .
C200 C 0.8757(6) 0.3614(4) 0.0015(4) 0.078(2) Uani 1 1 d . . .
C201 C 0.8658(8) 0.2920(5) -0.0463(4) 0.111(3) Uani 1 1 d . . .
H20A H 0.8192 0.2591 -0.0335 0.166 Uiso 1 1 calc R . .
H20B H 0.9510 0.2859 -0.0461 0.166 Uiso 1 1 calc R . .
H20C H 0.8206 0.2840 -0.0914 0.166 Uiso 1 1 calc R . .
C202 C 0.8762(9) 0.4194(5) -0.0146(5) 0.122(4) Uani 1 1 d . . .
H20D H 0.8168 0.4437 0.0049 0.184 Uiso 1 1 calc R . .
H20E H 0.8505 0.4028 -0.0635 0.184 Uiso 1 1 calc R . .
H20F H 0.9618 0.4508 0.0039 0.184 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O4 C37 117.4(3) . . ?
C6 O6 C45 119.1(3) . . ?
C11 O11 C53 116.6(3) . . ?
C13 O13 C61 116.3(3) . . ?
C18 O18 C69 117.6(3) . . ?
C20 O20 C77 120.9(3) . . ?
C25 O25 C85 117.2(4) . . ?
C27 O27 C93 117.4(4) . . ?
C2 C1 C6 116.9(4) . . ?
C2 C1 C28 123.9(4) . . ?
C6 C1 C28 119.2(4) . . ?
C1 C2 C3 124.0(4) . . ?
C2 C3 C4 116.2(4) . . ?
C2 C3 C7 123.8(4) . . ?
C4 C3 C7 119.9(4) . . ?
O4 C4 C5 122.9(4) . . ?
O4 C4 C3 114.8(4) . . ?
C5 C4 C3 122.2(4) . . ?
C4 C5 C6 118.7(4) . . ?
C5 C6 O6 123.2(4) . . ?
C5 C6 C1 121.9(4) . . ?
O6 C6 C1 114.8(4) . . ?
C3 C7 C8 111.8(3) . . ?
C3 C7 C29 112.9(4) . . ?
C8 C7 C29 111.5(4) . . ?
C9 C8 C13 116.6(4) . . ?
C9 C8 C7 121.8(4) . . ?
C13 C8 C7 121.5(4) . . ?
C8 C9 C10 125.0(4) . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C14 121.3(4) . . ?
C11 C10 C14 121.8(4) . . ?
O11 C11 C12 121.7(4) . . ?
O11 C11 C10 117.8(4) . . ?
C12 C11 C10 120.5(4) . . ?
C11 C12 C13 120.4(4) . . ?
O13 C13 C12 121.5(4) . . ?
O13 C13 C8 117.8(4) . . ?
C12 C13 C8 120.7(4) . . ?
C31 C14 C10 111.0(3) . . ?
C31 C14 C15 114.5(4) . . ?
C10 C14 C15 110.0(3) . . ?
C20 C15 C16 117.3(4) . . ?
C20 C15 C14 119.4(4) . . ?
C16 C15 C14 123.3(4) . . ?
C17 C16 C15 123.7(4) . . ?
C16 C17 C18 116.5(4) . . ?
C16 C17 C21 124.0(4) . . ?
C18 C17 C21 119.5(4) . . ?
O18 C18 C19 122.4(4) . . ?
O18 C18 C17 115.7(4) . . ?
C19 C18 C17 122.0(4) . . ?
C18 C19 C20 119.2(4) . . ?
O20 C20 C15 115.5(4) . . ?
O20 C20 C19 123.1(4) . . ?
C15 C20 C19 121.3(4) . . ?
C33 C21 C22 109.6(4) . . ?
C33 C21 C17 114.5(4) . . ?
C22 C21 C17 111.3(4) . . ?
C27 C22 C23 116.3(4) . . ?
C27 C22 C21 122.5(4) . . ?
C23 C22 C21 121.2(4) . . ?
C24 C23 C22 124.0(4) . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C28 120.4(4) . . ?
C25 C24 C28 121.9(4) . . ?
O25 C25 C26 122.0(4) . . ?
O25 C25 C24 117.2(4) . . ?
C26 C25 C24 120.8(5) . . ?
C27 C26 C25 119.8(4) . . ?
O27 C27 C26 119.9(4) . . ?
O27 C27 C22 118.6(4) . . ?
C26 C27 C22 121.4(4) . . ?
C1 C28 C24 110.5(4) . . ?
C1 C28 C35 113.3(4) . . ?
C24 C28 C35 111.6(4) . . ?
C30 C29 C7 113.1(4) . . ?
C14 C31 C32 113.8(4) . . ?
C34A C33 C21 118.9(6) . . ?
C34A C33 C34B 69.1(8) . . ?
C21 C33 C34B 112.7(7) . . ?
C36 C35 C28 113.1(4) . . ?
C39 N1 C38 122.8(4) . . ?
O102 N2 O101 121.6(5) . . ?
O102 N2 C44 120.1(5) . . ?
O101 N2 C44 118.3(5) . . ?
O4 C37 C38 107.5(4) . . ?
N1 C38 C37 110.1(4) . . ?
N1 C39 C44 124.5(5) . . ?
N1 C39 C40 119.6(5) . . ?
C44 C39 C40 115.9(4) . . ?
C41 C40 C39 121.5(5) . . ?
C40 C41 C42 120.9(5) . . ?
C43 C42 C41 120.2(5) . . ?
C42 C43 C44 119.8(5) . . ?
C39 C44 C43 121.6(5) . . ?
C39 C44 N2 121.7(5) . . ?
C43 C44 N2 116.7(5) . . ?
C47 N3 C46 122.8(4) . . ?
O104 N4 O103 122.3(5) . . ?
O104 N4 C52 117.9(5) . . ?
O103 N4 C52 119.7(5) . . ?
O6 C45 C46 104.8(4) . . ?
N3 C46 C45 109.8(4) . . ?
N3 C47 C52 124.9(5) . . ?
N3 C47 C48 119.9(5) . . ?
C52 C47 C48 115.2(5) . . ?
C49 C48 C47 122.2(5) . . ?
C48 C49 C50 121.5(6) . . ?
C51 C50 C49 118.1(5) . . ?
C50 C51 C52 121.2(5) . . ?
C51 C52 C47 121.6(5) . . ?
C51 C52 N4 117.6(5) . . ?
C47 C52 N4 120.8(5) . . ?
C55 N5 C54 123.8(4) . . ?
O105 N6 O106 121.3(5) . . ?
O105 N6 C60 119.8(4) . . ?
O106 N6 C60 118.9(5) . . ?
O11 C53 C54 108.4(4) . . ?
N5 C54 C53 110.9(4) . . ?
N5 C55 C56 120.9(4) . . ?
N5 C55 C60 124.5(5) . . ?
C56 C55 C60 114.6(5) . . ?
C57 C56 C55 123.4(5) . . ?
C56 C57 C58 120.8(6) . . ?
C59 C58 C57 118.5(6) . . ?
C58 C59 C60 121.3(5) . . ?
C55 C60 C59 121.3(5) . . ?
C55 C60 N6 122.0(5) . . ?
C59 C60 N6 116.6(5) . . ?
C63 N7 C62 122.9(4) . . ?
O108 N8 O107 121.5(5) . . ?
O108 N8 C68 118.9(5) . . ?
O107 N8 C68 119.6(4) . . ?
O13 C61 C62 108.4(4) . . ?
N7 C62 C61 109.6(4) . . ?
N7 C63 C64 120.3(4) . . ?
N7 C63 C68 123.7(4) . . ?
C64 C63 C68 115.9(4) . . ?
C65 C64 C63 122.1(5) . . ?
C66 C65 C64 120.5(5) . . ?
C67 C66 C65 119.6(5) . . ?
C67 C68 C63 121.4(5) . . ?
C67 C68 N8 116.5(5) . . ?
C63 C68 N8 122.1(4) . . ?
C71 N9 C70 121.7(4) . . ?
O110 N10 O109 120.3(5) . . ?
O110 N10 C76 119.8(4) . . ?
O109 N10 C76 119.9(4) . . ?
O18 C69 C70 103.4(4) . . ?
C66 C67 C68 120.4(5) . . ?
N9 C70 C69 111.7(4) . . ?
N9 C71 C76 124.5(5) . . ?
N9 C71 C72 120.1(5) . . ?
C76 C71 C72 115.5(4) . . ?
C73 C72 C71 120.5(5) . . ?
C74 C73 C72 122.6(5) . . ?
C75 C74 C73 118.3(5) . . ?
C74 C75 C76 122.4(5) . . ?
C75 C76 C71 120.8(5) . . ?
C75 C76 N10 116.8(5) . . ?
C71 C76 N10 122.4(4) . . ?
C79 N11 C78 124.2(4) . . ?
O112 N12 O111 121.2(5) . . ?
O112 N12 C84 119.5(5) . . ?
O111 N12 C84 119.3(5) . . ?
O20 C77 C78 106.6(4) . . ?
N11 C78 C77 109.9(4) . . ?
N11 C79 C80 120.1(5) . . ?
N11 C79 C84 123.6(4) . . ?
C80 C79 C84 116.3(5) . . ?
C81 C80 C79 122.0(5) . . ?
C80 C81 C82 120.4(5) . . ?
C83 C82 C81 119.9(5) . . ?
C82 C83 C84 120.2(6) . . ?
C83 C84 C79 121.1(5) . . ?
C83 C84 N12 116.3(5) . . ?
C79 C84 N12 122.5(5) . . ?
C87 N13 C86 119.0(6) . . ?
O114 N14 O113 120.0(9) . . ?
O114 N14 C92 123.8(9) . . ?
O113 N14 C92 116.1(6) . . ?
O25 C85 C86 108.1(5) . . ?
C85 C86 N13 109.8(6) . . ?
C88 C87 C92 120.0 . . ?
C88 C87 N13 121.2(4) . . ?
C92 C87 N13 118.7(4) . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C91 C92 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 N14 112.7(5) . . ?
C87 C92 N14 127.0(5) . . ?
O116 N16 O115 131.4(8) . . ?
O116 N16 C100 113.4(7) . . ?
O115 N16 C100 115.2(6) . . ?
C95 N15 C94 124.0(5) . . ?
O27 C93 C94 108.5(5) . . ?
N15 C94 C93 115.2(6) . . ?
C96 C95 C100 120.0 . . ?
C96 C95 N15 117.7(4) . . ?
C100 C95 N15 122.1(4) . . ?
C97 C96 C95 120.0 . . ?
C98 C97 C96 120.0 . . ?
C97 C98 C99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C99 C100 C95 120.0 . . ?
C99 C100 N16 117.4(4) . . ?
C95 C100 N16 122.5(4) . . ?
O200 C200 C201 119.6(8) . . ?
O200 C200 C202 115.1(8) . . ?
C201 C200 C202 125.3(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C4 1.380(5) . ?
O4 C37 1.426(5) . ?
O6 C6 1.389(5) . ?
O6 C45 1.411(5) . ?
O11 C11 1.377(5) . ?
O11 C53 1.424(5) . ?
O13 C13 1.378(5) . ?
O13 C61 1.424(5) . ?
O18 C18 1.364(5) . ?
O18 C69 1.443(5) . ?
O20 C20 1.374(5) . ?
O20 C77 1.415(6) . ?
O25 C25 1.389(6) . ?
O25 C85 1.410(6) . ?
O27 C27 1.381(6) . ?
O27 C93 1.402(7) . ?
C1 C2 1.386(6) . ?
C1 C6 1.390(6) . ?
C1 C28 1.524(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.400(6) . ?
C3 C7 1.515(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.385(6) . ?
C7 C8 1.520(6) . ?
C7 C29 1.536(6) . ?
C8 C9 1.382(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.388(6) . ?
C10 C11 1.398(6) . ?
C10 C14 1.527(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.397(6) . ?
C14 C31 1.521(6) . ?
C14 C15 1.527(6) . ?
C15 C20 1.387(6) . ?
C15 C16 1.396(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.398(6) . ?
C17 C21 1.529(6) . ?
C18 C19 1.384(6) . ?
C19 C20 1.389(6) . ?
C21 C33 1.501(7) . ?
C21 C22 1.525(7) . ?
C22 C27 1.395(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.365(7) . ?
C24 C25 1.391(6) . ?
C24 C28 1.529(6) . ?
C25 C26 1.389(7) . ?
C26 C27 1.381(7) . ?
C28 C35 1.535(6) . ?
C29 C30 1.522(7) . ?
C31 C32 1.530(6) . ?
C33 C34A 1.412(9) . ?
C33 C34B 1.546(15) . ?
C35 C36 1.521(7) . ?
O101 N2 1.236(6) . ?
O102 N2 1.224(6) . ?
N1 C39 1.347(6) . ?
N1 C38 1.457(6) . ?
N2 C44 1.443(7) . ?
C37 C38 1.504(6) . ?
C39 C44 1.403(7) . ?
C39 C40 1.425(7) . ?
C40 C41 1.373(7) . ?
C41 C42 1.376(8) . ?
C42 C43 1.363(8) . ?
C43 C44 1.414(7) . ?
O103 N4 1.257(6) . ?
O104 N4 1.234(6) . ?
N3 C47 1.370(6) . ?
N3 C46 1.450(6) . ?
N4 C52 1.445(7) . ?
C45 C46 1.515(6) . ?
C47 C52 1.414(7) . ?
C47 C48 1.417(7) . ?
C48 C49 1.361(7) . ?
C49 C50 1.402(8) . ?
C50 C51 1.360(9) . ?
C51 C52 1.402(7) . ?
O105 N6 1.227(6) . ?
O106 N6 1.240(6) . ?
N5 C55 1.348(6) . ?
N5 C54 1.453(6) . ?
N6 C60 1.439(7) . ?
C53 C54 1.509(7) . ?
C55 C56 1.411(7) . ?
C55 C60 1.413(6) . ?
C56 C57 1.358(9) . ?
C57 C58 1.403(8) . ?
C58 C59 1.345(8) . ?
C59 C60 1.420(8) . ?
O107 N8 1.236(5) . ?
O108 N8 1.228(5) . ?
N7 C63 1.373(6) . ?
N7 C62 1.465(6) . ?
N8 C68 1.444(7) . ?
C61 C62 1.503(6) . ?
C63 C64 1.403(7) . ?
C63 C68 1.413(7) . ?
C64 C65 1.384(7) . ?
C65 C66 1.376(8) . ?
C66 C67 1.368(8) . ?
C68 C67 1.399(7) . ?
O109 N10 1.241(5) . ?
O110 N10 1.237(5) . ?
N9 C71 1.343(6) . ?
N9 C70 1.456(6) . ?
N10 C76 1.430(7) . ?
C69 C70 1.479(7) . ?
C71 C76 1.405(7) . ?
C71 C72 1.432(7) . ?
C72 C73 1.369(7) . ?
C73 C74 1.366(8) . ?
C74 C75 1.338(8) . ?
C75 C76 1.392(7) . ?
O111 N12 1.241(6) . ?
O112 N12 1.221(6) . ?
N11 C79 1.354(6) . ?
N11 C78 1.439(6) . ?
N12 C84 1.430(7) . ?
C77 C78 1.500(7) . ?
C79 C80 1.404(7) . ?
C79 C84 1.423(7) . ?
C80 C81 1.379(7) . ?
C81 C82 1.395(8) . ?
C82 C83 1.363(8) . ?
C83 C84 1.408(7) . ?
O113 N14 1.309(10) . ?
O114 N14 1.200(8) . ?
N13 C87 1.424(7) . ?
N13 C86 1.543(9) . ?
N14 C92 1.391(8) . ?
C85 C86 1.470(9) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
O115 N16 1.237(7) . ?
O116 N16 1.122(7) . ?
N16 C100 1.543(8) . ?
N15 C95 1.433(6) . ?
N15 C94 1.447(9) . ?
C93 C94 1.498(9) . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
O200 C200 1.246(8) . ?
C200 C201 1.453(11) . ?
C200 C202 1.457(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O101 0.89(3) 1.86(4) 2.607(6) 141(5) .
N1 H1N N2 0.89(3) 2.46(5) 2.928(7) 113(4) .
N3 H3N O103 0.88 1.98 2.623(6) 128.4 .
N3 H3N O103 0.88 2.62 3.421(6) 151.1 2_656
N5 H5N O105 0.88 2.00 2.645(5) 129.2 .
N5 H5N O200 0.88 2.57 3.127(7) 122.2 .
N7 H7N O107 0.89(3) 1.92(4) 2.630(5) 135(4) .
N9 H9N O109 0.89(3) 1.99(5) 2.647(6) 129(5) .
N11 H11N O111 0.89(3) 2.01(5) 2.629(6) 125(4) .
N13 H13N O113 0.88 1.90 2.542(9) 128.9 .
N15 H15N O115 0.88 1.94 2.601(8) 130.8 .
N15 H15N O109 0.88 2.37 3.125(7) 144.2 2_756
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.0(7) . . . . ?
C28 C1 C2 C3 177.9(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C7 -175.8(4) . . . . ?
C37 O4 C4 C5 -27.8(6) . . . . ?
C37 O4 C4 C3 150.3(4) . . . . ?
C2 C3 C4 O4 -178.2(4) . . . . ?
C7 C3 C4 O4 -1.2(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C7 C3 C4 C5 177.0(4) . . . . ?
O4 C4 C5 C6 177.9(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 O6 -178.9(4) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C45 O6 C6 C5 -13.6(7) . . . . ?
C45 O6 C6 C1 168.2(4) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C28 C1 C6 C5 -178.1(5) . . . . ?
C2 C1 C6 O6 -179.9(4) . . . . ?
C28 C1 C6 O6 0.2(6) . . . . ?
C2 C3 C7 C8 -107.4(5) . . . . ?
C4 C3 C7 C8 75.9(5) . . . . ?
C2 C3 C7 C29 19.4(6) . . . . ?
C4 C3 C7 C29 -157.3(4) . . . . ?
C3 C7 C8 C9 46.4(5) . . . . ?
C29 C7 C8 C9 -81.1(5) . . . . ?
C3 C7 C8 C13 -136.1(4) . . . . ?
C29 C7 C8 C13 96.4(5) . . . . ?
C13 C8 C9 C10 -1.6(6) . . . . ?
C7 C8 C9 C10 176.0(4) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C8 C9 C10 C14 -176.8(4) . . . . ?
C53 O11 C11 C12 -21.0(6) . . . . ?
C53 O11 C11 C10 158.3(4) . . . . ?
C9 C10 C11 O11 179.8(4) . . . . ?
C14 C10 C11 O11 -2.0(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C14 C10 C11 C12 177.3(4) . . . . ?
O11 C11 C12 C13 180.0(4) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C61 O13 C13 C12 12.9(6) . . . . ?
C61 O13 C13 C8 -165.4(4) . . . . ?
C11 C12 C13 O13 -179.2(4) . . . . ?
C11 C12 C13 C8 -0.9(7) . . . . ?
C9 C8 C13 O13 179.6(4) . . . . ?
C7 C8 C13 O13 2.0(6) . . . . ?
C9 C8 C13 C12 1.2(6) . . . . ?
C7 C8 C13 C12 -176.4(4) . . . . ?
C9 C10 C14 C31 77.4(5) . . . . ?
C11 C10 C14 C31 -100.7(5) . . . . ?
C9 C10 C14 C15 -50.3(5) . . . . ?
C11 C10 C14 C15 131.6(4) . . . . ?
C31 C14 C15 C20 171.8(4) . . . . ?
C10 C14 C15 C20 -62.4(5) . . . . ?
C31 C14 C15 C16 -10.1(6) . . . . ?
C10 C14 C15 C16 115.7(5) . . . . ?
C20 C15 C16 C17 0.4(7) . . . . ?
C14 C15 C16 C17 -177.7(4) . . . . ?
C15 C16 C17 C18 2.6(7) . . . . ?
C15 C16 C17 C21 -179.4(4) . . . . ?
C69 O18 C18 C19 29.9(6) . . . . ?
C69 O18 C18 C17 -151.0(4) . . . . ?
C16 C17 C18 O18 177.9(4) . . . . ?
C21 C17 C18 O18 -0.1(6) . . . . ?
C16 C17 C18 C19 -2.9(6) . . . . ?
C21 C17 C18 C19 179.0(4) . . . . ?
O18 C18 C19 C20 179.3(4) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C77 O20 C20 C15 152.9(4) . . . . ?
C77 O20 C20 C19 -30.1(7) . . . . ?
C16 C15 C20 O20 173.8(4) . . . . ?
C14 C15 C20 O20 -8.0(6) . . . . ?
C16 C15 C20 C19 -3.3(6) . . . . ?
C14 C15 C20 C19 174.9(4) . . . . ?
C18 C19 C20 O20 -173.9(4) . . . . ?
C18 C19 C20 C15 3.0(7) . . . . ?
C16 C17 C21 C33 12.4(7) . . . . ?
C18 C17 C21 C33 -169.7(4) . . . . ?
C16 C17 C21 C22 -112.6(5) . . . . ?
C18 C17 C21 C22 65.3(5) . . . . ?
C33 C21 C22 C27 100.7(5) . . . . ?
C17 C21 C22 C27 -131.6(4) . . . . ?
C33 C21 C22 C23 -77.3(5) . . . . ?
C17 C21 C22 C23 50.4(5) . . . . ?
C27 C22 C23 C24 -0.8(7) . . . . ?
C21 C22 C23 C24 177.3(4) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C22 C23 C24 C28 179.1(4) . . . . ?
C85 O25 C25 C26 -4.8(7) . . . . ?
C85 O25 C25 C24 176.4(5) . . . . ?
C23 C24 C25 O25 179.5(4) . . . . ?
C28 C24 C25 O25 0.8(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C28 C24 C25 C26 -178.0(4) . . . . ?
O25 C25 C26 C27 179.9(4) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C93 O27 C27 C26 72.9(6) . . . . ?
C93 O27 C27 C22 -111.9(5) . . . . ?
C25 C26 C27 O27 176.1(4) . . . . ?
C25 C26 C27 C22 1.0(7) . . . . ?
C23 C22 C27 O27 -175.1(4) . . . . ?
C21 C22 C27 O27 6.8(6) . . . . ?
C23 C22 C27 C26 0.1(7) . . . . ?
C21 C22 C27 C26 -178.0(4) . . . . ?
C2 C1 C28 C24 111.8(5) . . . . ?
C6 C1 C28 C24 -68.3(5) . . . . ?
C2 C1 C28 C35 -14.3(7) . . . . ?
C6 C1 C28 C35 165.6(4) . . . . ?
C23 C24 C28 C1 -51.9(5) . . . . ?
C25 C24 C28 C1 126.7(4) . . . . ?
C23 C24 C28 C35 75.1(5) . . . . ?
C25 C24 C28 C35 -106.3(5) . . . . ?
C3 C7 C29 C30 168.3(4) . . . . ?
C8 C7 C29 C30 -64.8(6) . . . . ?
C10 C14 C31 C32 58.3(5) . . . . ?
C15 C14 C31 C32 -176.5(4) . . . . ?
C22 C21 C33 C34A -164.0(5) . . . . ?
C17 C21 C33 C34A 70.2(7) . . . . ?
C22 C21 C33 C34B -86.1(9) . . . . ?
C17 C21 C33 C34B 148.0(8) . . . . ?
C1 C28 C35 C36 -168.9(4) . . . . ?
C24 C28 C35 C36 65.6(6) . . . . ?
C4 O4 C37 C38 -159.5(4) . . . . ?
C39 N1 C38 C37 168.3(4) . . . . ?
O4 C37 C38 N1 -63.1(5) . . . . ?
C38 N1 C39 C44 -170.8(5) . . . . ?
C38 N1 C39 C40 9.2(7) . . . . ?
N1 C39 C40 C41 -176.4(4) . . . . ?
C44 C39 C40 C41 3.6(7) . . . . ?
C39 C40 C41 C42 -3.2(8) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C41 C42 C43 C44 1.8(8) . . . . ?
N1 C39 C44 C43 178.5(5) . . . . ?
C40 C39 C44 C43 -1.5(7) . . . . ?
N1 C39 C44 N2 1.6(8) . . . . ?
C40 C39 C44 N2 -178.5(4) . . . . ?
C42 C43 C44 C39 -1.1(8) . . . . ?
C42 C43 C44 N2 176.0(5) . . . . ?
O102 N2 C44 C39 171.6(5) . . . . ?
O101 N2 C44 C39 -8.7(8) . . . . ?
O102 N2 C44 C43 -5.5(8) . . . . ?
O101 N2 C44 C43 174.2(5) . . . . ?
C6 O6 C45 C46 -178.6(4) . . . . ?
C47 N3 C46 C45 169.6(5) . . . . ?
O6 C45 C46 N3 -165.0(4) . . . . ?
C46 N3 C47 C52 -172.0(5) . . . . ?
C46 N3 C47 C48 8.1(8) . . . . ?
N3 C47 C48 C49 177.3(5) . . . . ?
C52 C47 C48 C49 -2.5(8) . . . . ?
C47 C48 C49 C50 1.3(8) . . . . ?
C48 C49 C50 C51 0.5(8) . . . . ?
C49 C50 C51 C52 -1.1(8) . . . . ?
C50 C51 C52 C47 -0.2(8) . . . . ?
C50 C51 C52 N4 -179.7(5) . . . . ?
N3 C47 C52 C51 -177.9(5) . . . . ?
C48 C47 C52 C51 1.9(7) . . . . ?
N3 C47 C52 N4 1.6(8) . . . . ?
C48 C47 C52 N4 -178.5(5) . . . . ?
O104 N4 C52 C51 -7.0(7) . . . . ?
O103 N4 C52 C51 170.8(5) . . . . ?
O104 N4 C52 C47 173.4(5) . . . . ?
O103 N4 C52 C47 -8.8(8) . . . . ?
C11 O11 C53 C54 -177.8(4) . . . . ?
C55 N5 C54 C53 78.2(6) . . . . ?
O11 C53 C54 N5 -175.7(4) . . . . ?
C54 N5 C55 C56 -2.1(7) . . . . ?
C54 N5 C55 C60 179.0(4) . . . . ?
N5 C55 C56 C57 178.7(6) . . . . ?
C60 C55 C56 C57 -2.3(9) . . . . ?
C55 C56 C57 C58 0.8(11) . . . . ?
C56 C57 C58 C59 0.8(11) . . . . ?
C57 C58 C59 C60 -0.7(10) . . . . ?
N5 C55 C60 C59 -178.7(5) . . . . ?
C56 C55 C60 C59 2.4(7) . . . . ?
N5 C55 C60 N6 0.2(7) . . . . ?
C56 C55 C60 N6 -178.8(5) . . . . ?
C58 C59 C60 C55 -1.0(8) . . . . ?
C58 C59 C60 N6 -179.9(5) . . . . ?
O105 N6 C60 C55 3.0(7) . . . . ?
O106 N6 C60 C55 -176.9(5) . . . . ?
O105 N6 C60 C59 -178.1(5) . . . . ?
O106 N6 C60 C59 2.0(7) . . . . ?
C13 O13 C61 C62 172.1(4) . . . . ?
C63 N7 C62 C61 75.1(6) . . . . ?
O13 C61 C62 N7 -174.5(4) . . . . ?
C62 N7 C63 C64 13.9(7) . . . . ?
C62 N7 C63 C68 -168.8(4) . . . . ?
N7 C63 C64 C65 178.5(5) . . . . ?
C68 C63 C64 C65 0.9(7) . . . . ?
C63 C64 C65 C66 -0.5(8) . . . . ?
C64 C65 C66 C67 0.1(9) . . . . ?
N7 C63 C68 C67 -178.6(5) . . . . ?
C64 C63 C68 C67 -1.1(7) . . . . ?
N7 C63 C68 N8 2.9(7) . . . . ?
C64 C63 C68 N8 -179.6(4) . . . . ?
O108 N8 C68 C67 3.6(7) . . . . ?
O107 N8 C68 C67 -178.3(4) . . . . ?
O108 N8 C68 C63 -177.8(5) . . . . ?
O107 N8 C68 C63 0.2(7) . . . . ?
C18 O18 C69 C70 158.0(4) . . . . ?
C65 C66 C67 C68 -0.3(9) . . . . ?
C63 C68 C67 C66 0.8(8) . . . . ?
N8 C68 C67 C66 179.4(5) . . . . ?
C71 N9 C70 C69 -176.0(5) . . . . ?
O18 C69 C70 N9 171.7(4) . . . . ?
C70 N9 C71 C76 177.3(5) . . . . ?
C70 N9 C71 C72 -1.9(8) . . . . ?
N9 C71 C72 C73 179.3(5) . . . . ?
C76 C71 C72 C73 0.0(8) . . . . ?
C71 C72 C73 C74 0.3(8) . . . . ?
C72 C73 C74 C75 0.3(8) . . . . ?
C73 C74 C75 C76 -1.4(8) . . . . ?
C74 C75 C76 C71 1.8(8) . . . . ?
C74 C75 C76 N10 -178.3(5) . . . . ?
N9 C71 C76 C75 179.7(5) . . . . ?
C72 C71 C76 C75 -1.1(7) . . . . ?
N9 C71 C76 N10 -0.1(8) . . . . ?
C72 C71 C76 N10 179.1(5) . . . . ?
O110 N10 C76 C75 -4.4(8) . . . . ?
O109 N10 C76 C75 173.7(5) . . . . ?
O110 N10 C76 C71 175.5(5) . . . . ?
O109 N10 C76 C71 -6.5(8) . . . . ?
C20 O20 C77 C78 163.2(4) . . . . ?
C79 N11 C78 C77 158.7(4) . . . . ?
O20 C77 C78 N11 -72.7(5) . . . . ?
C78 N11 C79 C80 8.5(7) . . . . ?
C78 N11 C79 C84 -172.1(5) . . . . ?
N11 C79 C80 C81 -179.1(5) . . . . ?
C84 C79 C80 C81 1.5(7) . . . . ?
C79 C80 C81 C82 -0.6(8) . . . . ?
C80 C81 C82 C83 -0.3(9) . . . . ?
C81 C82 C83 C84 0.3(8) . . . . ?
C82 C83 C84 C79 0.7(8) . . . . ?
C82 C83 C84 N12 178.6(5) . . . . ?
N11 C79 C84 C83 179.1(5) . . . . ?
C80 C79 C84 C83 -1.5(7) . . . . ?
N11 C79 C84 N12 1.3(8) . . . . ?
C80 C79 C84 N12 -179.3(4) . . . . ?
O112 N12 C84 C83 -1.1(7) . . . . ?
O111 N12 C84 C83 179.1(5) . . . . ?
O112 N12 C84 C79 176.8(5) . . . . ?
O111 N12 C84 C79 -3.0(7) . . . . ?
C25 O25 C85 C86 -176.0(5) . . . . ?
O25 C85 C86 N13 173.2(5) . . . . ?
C87 N13 C86 C85 -78.2(8) . . . . ?
C86 N13 C87 C88 7.4(8) . . . . ?
C86 N13 C87 C92 -174.4(5) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
N13 C87 C88 C89 178.1(5) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C90 C91 C92 N14 -174.2(5) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
N13 C87 C92 C91 -178.2(5) . . . . ?
C88 C87 C92 N14 173.3(6) . . . . ?
N13 C87 C92 N14 -4.8(7) . . . . ?
O114 N14 C92 C91 -6.2(10) . . . . ?
O113 N14 C92 C91 177.6(6) . . . . ?
O114 N14 C92 C87 -179.9(7) . . . . ?
O113 N14 C92 C87 3.9(9) . . . . ?
C27 O27 C93 C94 -176.1(5) . . . . ?
C95 N15 C94 C93 84.0(7) . . . . ?
O27 C93 C94 N15 75.8(7) . . . . ?
C94 N15 C95 C96 3.2(7) . . . . ?
C94 N15 C95 C100 177.4(4) . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
N15 C95 C96 C97 174.4(4) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
C98 C99 C100 N16 176.8(4) . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
N15 C95 C100 C99 -174.1(4) . . . . ?
C96 C95 C100 N16 -176.7(4) . . . . ?
N15 C95 C100 N16 9.2(5) . . . . ?
O116 N16 C100 C99 -9.3(7) . . . . ?
O115 N16 C100 C99 171.0(4) . . . . ?
O116 N16 C100 C95 167.5(5) . . . . ?
O115 N16 C100 C95 -12.2(6) . . . . ?
