#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052524.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_7052524
loop_
_publ_author_name
'Mansikkamäki, Heidi'
'Nissinen, Maija'
'Schalley, Christoph A.'
'Rissanen, Kari'
_publ_section_title
;
 Self-assembling resorcinarene capsules: solid and gas phase studies on
 encapsulation of small alkyl ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              88
_journal_paper_doi               10.1039/b207875a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C82 H118.25 Cl N O23'
_chemical_formula_weight         1521.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4410(4)
_cell_length_b                   27.4283(6)
_cell_length_c                   26.0750(5)
_cell_measurement_temperature    173(2)
_cell_volume                     16697.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1922
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19652
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9543
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6546
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         13270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2264
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1118P)²+19.2205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                5672
_reflns_number_total             13270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207875a.txt
_cod_data_source_block           4(2)2Cl6MeOHH2O
_cod_original_cell_volume        16697.3(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl1 Cl 0.0000 0.13212(10) 0.2500 0.0086(8) Uani 0.50 2 d SP A 1
Cl1B Cl 0.0000 0.61846(11) 0.2500 0.0128(8) Uani 0.50 2 d SP B 2
Cl3 Cl 0.24317(12) 0.12496(8) 0.75020(11) 0.0103(6) Uani 0.50 1 d P . .
O127 O 0.0347(2) 0.21030(16) 0.57314(19) 0.0439(13) Uani 1 1 d . . .
H127 H -0.0009 0.2101 0.5580 0.066 Uiso 1 1 calc R . .
O118 O -0.0753(2) 0.19744(16) 0.5401(2) 0.0455(13) Uani 1 1 d . . .
H118 H -0.0916 0.1704 0.5273 0.068 Uiso 1 1 calc R . .
O6 O -0.1740(2) 0.49704(17) 0.07298(19) 0.0456(13) Uani 1 1 d . . .
H6 H -0.1528 0.5178 0.0705 0.068 Uiso 1 1 calc R . .
O20 O 0.0025(2) 0.25346(17) 0.42684(19) 0.0458(13) Uani 1 1 d . . .
H20 H 0.0254 0.2314 0.4305 0.069 Uiso 1 1 calc R . .
O4 O -0.0674(2) 0.55544(15) 0.2761(2) 0.0434(13) Uani 1 1 d . . .
H4 H -0.0695 0.5830 0.2609 0.065 Uiso 1 1 calc R . .
O11 O 0.0334(2) 0.34667(15) 0.4601(2) 0.0441(13) Uani 1 1 d . . .
H11 H 0.0200 0.3189 0.4466 0.066 Uiso 1 1 calc R . .
O25 O -0.1770(2) 0.40357(15) 0.0399(2) 0.0458(14) Uani 1 1 d . . .
H25 H -0.1746 0.4312 0.0549 0.069 Uiso 1 1 calc R . .
O27 O -0.1348(3) 0.24319(16) 0.1198(2) 0.0515(15) Uani 1 1 d . . .
H27 H -0.1067 0.2394 0.1551 0.077 Uiso 1 1 calc R . .
O120 O -0.1966(2) 0.19377(17) 0.6202(2) 0.0529(15) Uani 1 1 d . . .
H120 H -0.1918 0.1989 0.6543 0.079 Uiso 1 1 calc R . .
O18 O -0.0935(2) 0.19485(15) 0.2235(2) 0.0446(13) Uani 1 1 d . . .
H18 H -0.0689 0.1728 0.2402 0.067 Uiso 1 1 calc R . .
O125 O 0.1935(2) 0.20509(15) 0.7761(2) 0.0469(13) Uani 1 1 d . . .
H125 H 0.1941 0.1754 0.7685 0.070 Uiso 1 1 calc R . .
C124 C 0.1187(3) 0.2629(2) 0.7504(3) 0.0263(15) Uani 1 1 d . . .
O13 O -0.0042(2) 0.50699(16) 0.3797(2) 0.0502(14) Uani 1 1 d . . .
H13 H -0.0296 0.5220 0.3492 0.075 Uiso 1 1 calc R . .
C115 C -0.1301(3) 0.26066(19) 0.6471(2) 0.0253(15) Uani 1 1 d . . .
C3 C -0.1379(3) 0.4940(2) 0.2501(3) 0.0261(15) Uani 1 1 d . . .
C17 C -0.1384(3) 0.25622(19) 0.2498(3) 0.0269(16) Uani 1 1 d . . .
C14 C -0.0871(3) 0.32142(19) 0.4003(3) 0.0284(16) Uani 1 1 d . . .
H14 H -0.0577 0.3082 0.4407 0.034 Uiso 1 1 calc R . .
C7 C -0.1268(3) 0.49461(19) 0.3140(2) 0.0230(15) Uani 1 1 d . . .
H7 H -0.1073 0.5263 0.3325 0.028 Uiso 1 1 calc R . .
C22 C -0.1877(3) 0.29616(19) 0.1470(3) 0.0250(15) Uani 1 1 d . . .
C28 C -0.2374(3) 0.42897(19) 0.0989(3) 0.0251(15) Uani 1 1 d . . .
H28 H -0.2481 0.4422 0.0585 0.030 Uiso 1 1 calc R . .
C2 C -0.1779(3) 0.4630(2) 0.2060(3) 0.0265(15) Uani 1 1 d . . .
H2 H -0.1970 0.4403 0.2171 0.032 Uiso 1 1 calc R . .
C1 C -0.1919(3) 0.46313(19) 0.1461(3) 0.0272(15) Uani 1 1 d . . .
C117 C -0.0689(3) 0.2631(2) 0.6050(2) 0.0271(16) Uani 1 1 d . . .
C123 C 0.0667(3) 0.28071(19) 0.7060(3) 0.0270(16) Uani 1 1 d . . .
H123 H 0.0498 0.3058 0.7168 0.032 Uiso 1 1 calc R . .
C125 C 0.1421(3) 0.2250(2) 0.7334(3) 0.0284(16) Uani 1 1 d . . .
C116 C -0.0880(3) 0.2825(2) 0.6403(3) 0.0276(16) Uani 1 1 d . . .
H116 H -0.0714 0.3121 0.6611 0.033 Uiso 1 1 calc R . .
C121 C -0.0214(3) 0.28659(19) 0.5995(3) 0.0255(15) Uani 1 1 d . . .
H121 H -0.0284 0.2771 0.5592 0.031 Uiso 1 1 calc R . .
C9 C -0.1031(3) 0.40868(19) 0.3591(2) 0.0278(16) Uani 1 1 d . . .
H9 H -0.1431 0.4023 0.3381 0.033 Uiso 1 1 calc R . .
C122 C 0.0369(3) 0.26494(19) 0.6468(3) 0.0240(15) Uani 1 1 d . . .
C118 C -0.0942(3) 0.2191(2) 0.5750(3) 0.0326(17) Uani 1 1 d . . .
C8 C -0.0849(3) 0.4543(2) 0.3529(3) 0.0278(16) Uani 1 1 d . . .
C23 C -0.2122(3) 0.34163(19) 0.1405(3) 0.0282(16) Uani 1 1 d . . .
H23 H -0.2311 0.3480 0.1616 0.034 Uiso 1 1 calc R . .
C15 C -0.0880(3) 0.28674(19) 0.3537(3) 0.0262(15) Uani 1 1 d . . .
C31 C -0.1428(3) 0.3229(2) 0.3991(3) 0.0324(17) Uani 1 1 d . . .
H31A H -0.1738 0.3347 0.3592 0.039 Uiso 1 1 calc R . .
H31B H -0.1391 0.3463 0.4299 0.039 Uiso 1 1 calc R . .
C120 C -0.1541(3) 0.2178(2) 0.6159(3) 0.0343(17) Uani 1 1 d . . .
C16 C -0.1336(3) 0.2869(2) 0.2945(3) 0.0259(15) Uani 1 1 d . . .
H16 H -0.1636 0.3096 0.2837 0.031 Uiso 1 1 calc R . .
C13 C -0.0257(3) 0.4624(2) 0.3844(3) 0.0349(18) Uani 1 1 d . . .
C126 C 0.1135(3) 0.2071(2) 0.6749(3) 0.0342(17) Uani 1 1 d . . .
H126 H 0.1293 0.1810 0.6643 0.041 Uiso 1 1 calc R . .
C127 C 0.0617(3) 0.2278(2) 0.6321(3) 0.0325(17) Uani 1 1 d . . .
C11 C -0.0066(3) 0.3816(2) 0.4252(3) 0.0334(17) Uani 1 1 d . . .
C5 C -0.1201(3) 0.5266(2) 0.1749(3) 0.0310(16) Uani 1 1 d . . .
H5 H -0.0998 0.5481 0.1641 0.037 Uiso 1 1 calc R . .
C29 C -0.1813(3) 0.4939(2) 0.3156(3) 0.0332(18) Uani 1 1 d . . .
H29A H -0.1711 0.4940 0.3581 0.040 Uiso 1 1 calc R . .
H29B H -0.2025 0.4634 0.2968 0.040 Uiso 1 1 calc R . .
C128 C 0.1516(3) 0.28317(19) 0.8143(3) 0.0255(15) Uani 1 1 d . . .
H128 H 0.1924 0.2727 0.8326 0.031 Uiso 1 1 calc R . .
C4 C -0.1078(3) 0.5255(2) 0.2336(3) 0.0328(17) Uani 1 1 d . . .
C19 C -0.0453(3) 0.2243(2) 0.3249(3) 0.0339(17) Uani 1 1 d . . .
H19 H -0.0140 0.2031 0.3354 0.041 Uiso 1 1 calc R . .
C20 C -0.0439(3) 0.2541(2) 0.3682(3) 0.0320(17) Uani 1 1 d . . .
C21 C -0.1909(3) 0.2557(2) 0.1856(3) 0.0273(16) Uani 1 1 d . . .
H21 H -0.1896 0.2241 0.1671 0.033 Uiso 1 1 calc R . .
C26 C -0.1567(3) 0.3241(2) 0.0805(3) 0.0379(18) Uani 1 1 d . . .
H26 H -0.1368 0.3181 0.0604 0.045 Uiso 1 1 calc R . .
C24 C -0.2104(3) 0.3788(2) 0.1046(2) 0.0295(16) Uani 1 1 d . . .
C12 C 0.0129(3) 0.4269(2) 0.4191(3) 0.0350(17) Uani 1 1 d . . .
H12 H 0.0528 0.4331 0.4391 0.042 Uiso 1 1 calc R . .
C35 C -0.2920(3) 0.4275(2) 0.1006(3) 0.0346(18) Uani 1 1 d . . .
H35A H -0.3191 0.4041 0.0699 0.041 Uiso 1 1 calc R . .
H35B H -0.2827 0.4155 0.1405 0.041 Uiso 1 1 calc R . .
C133 C -0.0218(3) 0.3422(2) 0.6010(3) 0.0338(17) Uani 1 1 d . . .
H13A H -0.0132 0.3530 0.6412 0.041 Uiso 1 1 calc R . .
H13B H -0.0607 0.3540 0.5708 0.041 Uiso 1 1 calc R . .
C33 C -0.2466(3) 0.2558(2) 0.1848(3) 0.0305(17) Uani 1 1 d . . .
H33A H -0.2489 0.2864 0.2036 0.037 Uiso 1 1 calc R . .
H33B H -0.2789 0.2557 0.1424 0.037 Uiso 1 1 calc R . .
C27 C -0.1603(3) 0.2875(2) 0.1156(3) 0.0336(17) Uani 1 1 d . . .
C18 C -0.0914(3) 0.2248(2) 0.2668(3) 0.0319(17) Uani 1 1 d . . .
C134 C 0.0214(3) 0.3655(2) 0.5882(3) 0.0438(19) Uani 1 1 d . . .
H13C H 0.0161 0.4009 0.5850 0.066 Uiso 1 1 calc R . .
H13D H 0.0155 0.3527 0.5503 0.066 Uiso 1 1 calc R . .
H13E H 0.0604 0.3578 0.6211 0.066 Uiso 1 1 calc R . .
C119 C -0.1365(3) 0.1969(2) 0.5802(3) 0.0381(18) Uani 1 1 d . . .
H119 H -0.1534 0.1674 0.5593 0.046 Uiso 1 1 calc R . .
C30 C -0.2207(3) 0.5376(2) 0.2827(3) 0.0416(19) Uani 1 1 d . . .
H30A H -0.2524 0.5378 0.2897 0.062 Uiso 1 1 calc R . .
H30B H -0.2359 0.5349 0.2394 0.062 Uiso 1 1 calc R . .
H30C H -0.1987 0.5679 0.2981 0.062 Uiso 1 1 calc R . .
C135 C 0.1515(3) 0.33955(19) 0.8154(3) 0.0297(16) Uani 1 1 d . . .
H13F H 0.1115 0.3512 0.7963 0.036 Uiso 1 1 calc R . .
H13G H 0.1726 0.3508 0.8578 0.036 Uiso 1 1 calc R . .
C25 C -0.1816(3) 0.3686(2) 0.0749(3) 0.0285(16) Uani 1 1 d . . .
C136 C 0.1785(3) 0.3618(2) 0.7831(3) 0.0422(19) Uani 1 1 d . . .
H13H H 0.1814 0.3972 0.7891 0.063 Uiso 1 1 calc R . .
H13I H 0.1548 0.3546 0.7399 0.063 Uiso 1 1 calc R . .
H13J H 0.2169 0.3481 0.7994 0.063 Uiso 1 1 calc R . .
C6 C -0.1625(3) 0.4959(2) 0.1314(3) 0.0319(16) Uani 1 1 d . . .
C36 C -0.3211(4) 0.4768(2) 0.0890(3) 0.050(2) Uani 1 1 d . . .
H36A H -0.3567 0.4734 0.0889 0.075 Uiso 1 1 calc R . .
H36B H -0.3299 0.4893 0.0498 0.075 Uiso 1 1 calc R . .
H36C H -0.2955 0.4997 0.1208 0.075 Uiso 1 1 calc R . .
C34 C -0.2532(3) 0.2130(2) 0.2173(3) 0.0419(19) Uani 1 1 d . . .
H34A H -0.2920 0.2129 0.2100 0.063 Uiso 1 1 calc R . .
H34B H -0.2253 0.2160 0.2607 0.063 Uiso 1 1 calc R . .
H34C H -0.2464 0.1826 0.2023 0.063 Uiso 1 1 calc R . .
C32 C -0.1592(4) 0.2732(2) 0.4112(3) 0.049(2) Uani 1 1 d . . .
H32A H -0.1910 0.2769 0.4179 0.074 Uiso 1 1 calc R . .
H32B H -0.1262 0.2589 0.4471 0.074 Uiso 1 1 calc R . .
H32C H -0.1710 0.2519 0.3765 0.074 Uiso 1 1 calc R . .
O104 O 0.1335(2) 0.05306(17) 0.96056(19) 0.0427(13) Uani 1 1 d . . .
H104 H 0.1533 0.0492 0.9449 0.064 Uiso 1 1 calc R . .
O113 O 0.2107(2) 0.03941(16) 0.92710(19) 0.0461(13) Uani 1 1 d . . .
H113 H 0.2256 0.0663 0.9278 0.069 Uiso 1 1 calc R . .
O111 O 0.1674(2) 0.04459(15) 0.7236(2) 0.0434(13) Uani 1 1 d . . .
H111 H 0.1750 0.0744 0.7306 0.065 Uiso 1 1 calc R . .
C110 C 0.1186(3) -0.0128(2) 0.7500(3) 0.0283(16) Uani 1 1 d . . .
C109 C 0.1101(3) -0.03114(19) 0.7940(2) 0.0227(15) Uani 1 1 d . . .
H109 H 0.0821 -0.0559 0.7829 0.027 Uiso 1 1 calc R . .
C108 C 0.1405(3) -0.01531(19) 0.8543(3) 0.0266(16) Uani 1 1 d . . .
C101 C -0.0278(3) -0.0115(2) 0.8530(3) 0.0268(16) Uani 1 1 d . . .
O106 O -0.0677(2) 0.05561(16) 0.8783(2) 0.0504(14) Uani 1 1 d . . .
H106 H -0.0583 0.0723 0.9092 0.076 Uiso 1 1 calc R . .
C103 C 0.0760(3) -0.0129(2) 0.8948(3) 0.0265(16) Uani 1 1 d . . .
C104 C 0.0806(3) 0.0309(2) 0.9248(3) 0.0296(16) Uani 1 1 d . . .
C107 C 0.1288(3) -0.03659(19) 0.9007(3) 0.0247(15) Uani 1 1 d . . .
H107 H 0.1620 -0.0273 0.9412 0.030 Uiso 1 1 calc R . .
C105 C 0.0335(3) 0.0531(2) 0.9201(3) 0.0336(17) Uani 1 1 d . . .
H105 H 0.0378 0.0825 0.9413 0.040 Uiso 1 1 calc R . .
C102 C 0.0220(3) -0.0323(2) 0.8594(3) 0.0305(17) Uani 1 1 d . . .
H102 H 0.0180 -0.0616 0.8380 0.037 Uiso 1 1 calc R . .
C114 C 0.0869(3) -0.03353(19) 0.6853(2) 0.0261(15) Uani 1 1 d . . .
H114 H 0.1094 -0.0234 0.6669 0.031 Uiso 1 1 calc R . .
C131 C 0.0858(3) -0.08931(19) 0.6848(3) 0.0297(16) Uani 1 1 d . . .
H13K H 0.0653 -0.1008 0.7044 0.036 Uiso 1 1 calc R . .
H13L H 0.0644 -0.1009 0.6426 0.036 Uiso 1 1 calc R . .
C113 C 0.1797(3) 0.0217(2) 0.8678(3) 0.0351(18) Uani 1 1 d . . .
C129 C 0.1266(3) -0.0927(2) 0.8989(3) 0.0307(16) Uani 1 1 d . . .
H12A H 0.1178 -0.1045 0.9290 0.037 Uiso 1 1 calc R . .
H12B H 0.0953 -0.1033 0.8586 0.037 Uiso 1 1 calc R . .
C112 C 0.1891(3) 0.0425(2) 0.8252(3) 0.0363(18) Uani 1 1 d . . .
H112 H 0.2161 0.0681 0.8360 0.044 Uiso 1 1 calc R . .
C132 C 0.1459(3) -0.1114(2) 0.7173(3) 0.0436(19) Uani 1 1 d . . .
H13M H 0.1431 -0.1468 0.7113 0.065 Uiso 1 1 calc R . .
H13N H 0.1653 -0.1043 0.7605 0.065 Uiso 1 1 calc R . .
H13O H 0.1679 -0.0974 0.7011 0.065 Uiso 1 1 calc R . .
C111 C 0.1584(3) 0.0251(2) 0.7666(3) 0.0303(17) Uani 1 1 d . . .
C106 C -0.0196(3) 0.0327(2) 0.8849(3) 0.0341(17) Uani 1 1 d . . .
C130 C 0.1829(3) -0.1155(2) 0.9119(3) 0.0457(19) Uani 1 1 d . . .
H13P H 0.1795 -0.1511 0.9106 0.069 Uiso 1 1 calc R . .
H13Q H 0.2140 -0.1054 0.9520 0.069 Uiso 1 1 calc R . .
H13R H 0.1913 -0.1046 0.8815 0.069 Uiso 1 1 calc R . .
N2 N 0.0000 0.1250(3) 0.7500 0.042(2) Uani 1 2 d S . .
N1 N 0.0000 0.3754(3) 0.2500 0.043(2) Uani 1 2 d S . .
C10 C -0.0650(3) 0.3711(2) 0.3953(2) 0.0285(16) Uani 1 1 d . . .
C70 C -0.0496(6) 0.4056(5) 0.2100(6) 0.154(6) Uani 1 1 d . . .
H70A H -0.0590 0.4264 0.2341 0.231 Uiso 1 1 calc R . .
H70B H -0.0824 0.3845 0.1839 0.231 Uiso 1 1 calc R . .
H70C H -0.0407 0.4259 0.1850 0.231 Uiso 1 1 calc R . .
C71 C -0.0108(7) 0.3448(5) 0.2885(6) 0.170(8) Uani 1 1 d . . .
H71A H -0.0183 0.3655 0.3143 0.256 Uiso 1 1 calc R . .
H71B H 0.0227 0.3243 0.3137 0.256 Uiso 1 1 calc R . .
H71C H -0.0442 0.3241 0.2634 0.256 Uiso 1 1 calc R . .
C80 C 0.0472(7) 0.0926(5) 0.7872(6) 0.170(8) Uani 1 1 d . . .
H80A H 0.0366 0.0592 0.7720 0.255 Uiso 1 1 calc R . .
H80B H 0.0561 0.0940 0.8288 0.255 Uiso 1 1 calc R . .
H80C H 0.0809 0.1026 0.7860 0.255 Uiso 1 1 calc R . .
C81 C 0.0111(7) 0.1567(5) 0.7137(6) 0.176(7) Uani 1 1 d . . .
H81A H 0.0495 0.1502 0.7214 0.264 Uiso 1 1 calc R . .
H81B H 0.0086 0.1907 0.7236 0.264 Uiso 1 1 calc R . .
H81C H -0.0174 0.1508 0.6710 0.264 Uiso 1 1 calc R . .
O40 O 0.2651(2) 0.12484(17) 0.9532(2) 0.0534(14) Uani 1 1 d . . .
H40 H 0.2362 0.1429 0.9345 0.080 Uiso 1 1 calc R . .
C41 C 0.2959(4) 0.1376(3) 1.0147(3) 0.066(3) Uani 1 1 d . . .
H41A H 0.3252 0.1619 1.0221 0.099 Uiso 1 1 calc R . .
H41B H 0.3144 0.1086 1.0391 0.099 Uiso 1 1 calc R . .
H41C H 0.2696 0.1514 1.0256 0.099 Uiso 1 1 calc R . .
O42 O 0.1019(2) 0.53886(17) 0.4531(2) 0.0501(14) Uani 1 1 d . . .
H42 H 0.0729 0.5212 0.4327 0.075 Uiso 1 1 calc R . .
C43 C 0.1186(4) 0.5372(3) 0.5142(3) 0.066(2) Uani 1 1 d . . .
H43A H 0.0911 0.5556 0.5198 0.098 Uiso 1 1 calc R . .
H43B H 0.1567 0.5517 0.5391 0.098 Uiso 1 1 calc R . .
H43C H 0.1196 0.5032 0.5264 0.098 Uiso 1 1 calc R . .
O44 O -0.1415(2) 0.3760(2) -0.0314(2) 0.0637(16) Uani 1 1 d . . .
H44 H -0.1118 0.3586 -0.0142 0.096 Uiso 1 1 calc R C 1
C45 C -0.1772(8) 0.3595(15) -0.0894(9) 0.074(9) Uani 0.56(4) 1 d P D 1
H45A H -0.2062 0.3378 -0.0906 0.111 Uiso 0.56(4) 1 calc PR D 1
H45B H -0.1548 0.3416 -0.1026 0.111 Uiso 0.56(4) 1 calc PR D 1
H45C H -0.1962 0.3873 -0.1162 0.111 Uiso 0.56(4) 1 calc PR D 1
C45B C -0.1625(14) 0.3928(14) -0.0875(10) 0.060(9) Uani 0.44(4) 1 d P D 2
H45D H -0.2042 0.3957 -0.1080 0.090 Uiso 0.44(4) 1 calc PR D 2
H45E H -0.1527 0.3701 -0.1097 0.090 Uiso 0.44(4) 1 calc PR D 2
H45F H -0.1459 0.4248 -0.0857 0.090 Uiso 0.44(4) 1 calc PR D 2
O46 O -0.0620(2) 0.12404(17) 0.95299(19) 0.0496(14) Uani 1 1 d . . .
H46 H -0.0563 0.1535 0.9493 0.074 Uiso 1 1 calc R . .
C47 C -0.0314(4) 0.1115(3) 1.0135(3) 0.070(3) Uani 1 1 d . . .
H47A H -0.0028 0.1367 1.0365 0.105 Uiso 1 1 calc R . .
H47B H -0.0121 0.0802 1.0186 0.105 Uiso 1 1 calc R . .
H47C H -0.0577 0.1086 1.0281 0.105 Uiso 1 1 calc R . .
O48 O 0.1409(2) 0.12547(18) 1.0315(2) 0.0580(14) Uiso 1 1 d . . .
H48 H 0.1410 0.0983 1.0166 0.087 Uiso 1 1 calc R E 1
C49 C 0.1538(9) 0.1192(6) 1.0883(7) 0.053(6) Uiso 0.51(2) 1 d P F 1
H49A H 0.1378 0.1462 1.0994 0.079 Uiso 0.51(2) 1 calc PR F 1
H49B H 0.1955 0.1185 1.1156 0.079 Uiso 0.51(2) 1 calc PR F 1
H49C H 0.1374 0.0883 1.0913 0.079 Uiso 0.51(2) 1 calc PR F 1
C49B C 0.1885(10) 0.1322(6) 1.0882(7) 0.063(7) Uiso 0.49(2) 1 d P F 2
H49D H 0.2048 0.1645 1.0907 0.095 Uiso 0.49(2) 1 calc PR F 2
H49E H 0.2171 0.1071 1.0961 0.095 Uiso 0.49(2) 1 calc PR F 2
H49F H 0.1775 0.1297 1.1183 0.095 Uiso 0.49(2) 1 calc PR F 2
O50 O 0.1009(2) 0.21142(18) 0.4528(2) 0.0525(15) Uani 1 1 d . . .
H50 H 0.1152 0.2133 0.4312 0.079 Uiso 1 1 calc R . .
C51 C 0.1447(4) 0.2119(3) 0.5136(3) 0.067(2) Uani 1 1 d . . .
H51A H 0.1306 0.1978 0.5379 0.101 Uiso 1 1 calc R . .
H51B H 0.1570 0.2456 0.5265 0.101 Uiso 1 1 calc R . .
H51C H 0.1772 0.1927 0.5190 0.101 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 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C123 C124 C125 116.2(5) . . ?
C123 C124 C128 123.3(5) . . ?
C125 C124 C128 120.5(6) . . ?
C120 C115 C116 117.4(5) . . ?
C120 C115 C128 119.9(6) . 2_556 ?
C116 C115 C128 122.7(5) . 2_556 ?
C2 C3 C4 117.2(5) . . ?
C2 C3 C7 121.8(5) . . ?
C4 C3 C7 120.9(5) . . ?
C16 C17 C18 116.0(6) . . ?
C16 C17 C21 123.0(6) . . ?
C18 C17 C21 121.0(5) . . ?
C31 C14 C10 114.7(5) . . ?
C31 C14 C15 113.9(5) . . ?
C10 C14 C15 109.2(4) . . ?
C29 C7 C3 113.2(5) . . ?
C29 C7 C8 112.3(5) . . ?
C3 C7 C8 111.4(5) . . ?
C23 C22 C27 117.3(5) . . ?
C23 C22 C21 122.9(5) . . ?
C27 C22 C21 119.8(5) . . ?
C35 C28 C1 113.0(5) . . ?
C35 C28 C24 113.9(5) . . ?
C1 C28 C24 109.0(5) . . ?
C3 C2 C1 123.8(6) . . ?
C6 C1 C2 116.8(6) . . ?
C6 C1 C28 121.3(5) . . ?
C2 C1 C28 121.8(5) . . ?
C116 C117 C118 116.9(6) . . ?
C116 C117 C121 122.6(5) . . ?
C118 C117 C121 120.4(5) . . ?
C124 C123 C122 125.0(6) . . ?
O125 C125 C126 119.9(6) . . ?
O125 C125 C124 118.8(5) . . ?
C126 C125 C124 121.3(6) . . ?
C117 C116 C115 123.3(5) . . ?
C133 C121 C117 113.7(5) . . ?
C133 C121 C122 112.7(5) . . ?
C117 C121 C122 110.0(4) . . ?
C8 C9 C10 123.2(7) . . ?
C123 C122 C127 116.8(6) . . ?
C123 C122 C121 122.0(5) . . ?
C127 C122 C121 121.2(5) . . ?
C119 C118 O118 119.7(5) . . ?
C119 C118 C117 121.3(6) . . ?
O118 C118 C117 119.0(6) . . ?
C9 C8 C13 116.9(6) . . ?
C9 C8 C7 122.5(6) . . ?
C13 C8 C7 120.6(5) . . ?
C22 C23 C24 123.6(6) . . ?
C16 C15 C20 116.9(5) . . ?
C16 C15 C14 120.7(5) . . ?
C20 C15 C14 122.5(6) . . ?
C14 C31 C32 112.2(5) . . ?
C119 C120 C115 121.5(6) . . ?
C119 C120 O120 117.6(5) . . ?
C115 C120 O120 120.9(6) . . ?
C17 C16 C15 124.5(6) . . ?
C12 C13 O13 117.8(7) . . ?
C12 C13 C8 121.9(6) . . ?
O13 C13 C8 120.2(6) . . ?
C127 C126 C125 119.2(6) . . ?
C126 C127 C122 121.5(6) . . ?
C126 C127 O127 118.2(5) . . ?
C122 C127 O127 120.3(6) . . ?
O11 C11 C12 118.4(7) . . ?
O11 C11 C10 120.5(6) . . ?
C12 C11 C10 121.1(6) . . ?
C4 C5 C6 119.9(6) . . ?
C7 C29 C30 112.8(5) . . ?
C124 C128 C115 111.0(5) . 2_556 ?
C124 C128 C135 112.3(5) . . ?
C115 C128 C135 112.6(5) 2_556 . ?
O4 C4 C5 120.8(6) . . ?
O4 C4 C3 118.6(5) . . ?
C5 C4 C3 120.6(6) . . ?
C18 C19 C20 120.8(6) . . ?
C19 C20 O20 120.8(6) . . ?
C19 C20 C15 120.9(6) . . ?
O20 C20 C15 118.2(5) . . ?
C33 C21 C22 113.2(5) . . ?
C33 C21 C17 112.1(5) . . ?
C22 C21 C17 111.5(5) . . ?
C25 C26 C27 120.7(6) . . ?
C25 C24 C23 116.9(5) . . ?
C25 C24 C28 120.8(5) . . ?
C23 C24 C28 122.3(5) . . ?
C13 C12 C11 120.0(7) . . ?
C36 C35 C28 113.2(5) . . ?
C121 C133 C134 113.2(5) . . ?
C34 C33 C21 114.0(5) . . ?
O27 C27 C22 120.8(5) . . ?
O27 C27 C26 118.7(5) . . ?
C22 C27 C26 120.4(5) . . ?
C19 C18 O18 121.2(6) . . ?
C19 C18 C17 120.8(5) . . ?
O18 C18 C17 118.0(6) . . ?
C118 C119 C120 119.6(6) . . ?
C136 C135 C128 112.8(5) . . ?
C26 C25 O25 118.5(5) . . ?
C26 C25 C24 121.1(5) . . ?
O25 C25 C24 120.3(5) . . ?
O6 C6 C1 119.2(6) . . ?
O6 C6 C5 119.3(5) . . ?
C1 C6 C5 121.4(5) . . ?
C109 C110 C111 117.3(5) . . ?
C109 C110 C114 122.0(5) . . ?
C111 C110 C114 120.6(5) . . ?
C110 C109 C108 123.9(5) . . ?
C113 C108 C109 115.8(5) . . ?
C113 C108 C107 122.6(5) . . ?
C109 C108 C107 121.5(5) . . ?
C102 C101 C106 115.6(6) . . ?
C102 C101 C114 123.5(5) . 2_556 ?
C106 C101 C114 120.9(6) . 2_556 ?
C102 C103 C104 117.1(6) . . ?
C102 C103 C107 122.4(5) . . ?
C104 C103 C107 120.4(6) . . ?
C105 C104 O104 118.0(5) . . ?
C105 C104 C103 121.6(6) . . ?
O104 C104 C103 120.5(6) . . ?
C103 C107 C108 110.1(4) . . ?
C103 C107 C129 113.7(5) . . ?
C108 C107 C129 112.3(5) . . ?
C106 C105 C104 120.0(6) . . ?
C103 C102 C101 123.9(6) . . ?
C101 C114 C131 112.6(5) 2_556 . ?
C101 C114 C110 111.5(5) 2_556 . ?
C131 C114 C110 112.0(5) . . ?
C132 C131 C114 112.4(5) . . ?
C108 C113 C112 123.0(6) . . ?
C108 C113 O113 118.3(5) . . ?
C112 C113 O113 118.7(5) . . ?
C130 C129 C107 112.5(5) . . ?
C111 C112 C113 118.6(6) . . ?
O111 C111 C112 119.8(5) . . ?
O111 C111 C110 118.8(5) . . ?
C112 C111 C110 121.3(5) . . ?
C105 C106 O106 120.4(6) . . ?
C105 C106 C101 121.8(6) . . ?
O106 C106 C101 117.8(6) . . ?
C81 N2 C81 105.3(14) 2_556 . ?
C81 N2 C80 113.0(8) 2_556 2_556 ?
C81 N2 C80 110.8(8) . 2_556 ?
C81 N2 C80 110.8(8) 2_556 . ?
C81 N2 C80 113.0(8) . . ?
C80 N2 C80 104.0(15) 2_556 . ?
C71 N1 C71 109.6(12) . 2 ?
C71 N1 C70 106.6(8) . 2 ?
C71 N1 C70 111.6(9) 2 2 ?
C71 N1 C70 111.6(9) . . ?
C71 N1 C70 106.6(8) 2 . ?
C70 N1 C70 111.0(13) 2 . ?
C11 C10 C9 116.9(6) . . ?
C11 C10 C14 121.9(6) . . ?
C9 C10 C14 121.2(6) . . ?
C45B O44 C45 42.7(9) . . ?
C49 O48 C49B 44.0(9) . . ?
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
O127 C127 1.394(7) . ?
O118 C118 1.394(7) . ?
O6 C6 1.383(7) . ?
O20 C20 1.384(8) . ?
O4 C4 1.357(8) . ?
O11 C11 1.379(8) . ?
O25 C25 1.376(6) . ?
O27 C27 1.377(7) . ?
O120 C120 1.395(8) . ?
O18 C18 1.371(7) . ?
O125 C125 1.370(8) . ?
C124 C123 1.371(9) . ?
C124 C125 1.411(8) . ?
C124 C128 1.523(8) . ?
O13 C13 1.391(7) . ?
C115 C120 1.384(8) . ?
C115 C116 1.393(9) . ?
C115 C128 1.538(8) 2_556 ?
C3 C2 1.389(9) . ?
C3 C4 1.411(8) . ?
C3 C7 1.528(8) . ?
C17 C16 1.386(8) . ?
C17 C18 1.415(9) . ?
C17 C21 1.531(9) . ?
C14 C31 1.515(9) . ?
C14 C10 1.526(8) . ?
C14 C15 1.532(8) . ?
C7 C29 1.519(9) . ?
C7 C8 1.531(8) . ?
C22 C23 1.384(8) . ?
C22 C27 1.395(8) . ?
C22 C21 1.529(8) . ?
C28 C35 1.525(9) . ?
C28 C1 1.528(8) . ?
C28 C24 1.531(8) . ?
C2 C1 1.398(8) . ?
C1 C6 1.391(8) . ?
C117 C116 1.383(8) . ?
C117 C118 1.405(8) . ?
C117 C121 1.528(9) . ?
C123 C122 1.384(8) . ?
C125 C126 1.387(8) . ?
C121 C133 1.527(7) . ?
C121 C122 1.535(9) . ?
C9 C8 1.389(8) . ?
C9 C10 1.417(8) . ?
C122 C127 1.387(8) . ?
C118 C119 1.379(9) . ?
C8 C13 1.400(10) . ?
C23 C24 1.403(8) . ?
C15 C16 1.387(8) . ?
C15 C20 1.389(9) . ?
C31 C32 1.518(8) . ?
C120 C119 1.379(9) . ?
C13 C12 1.373(9) . ?
C126 C127 1.386(9) . ?
C11 C12 1.392(8) . ?
C11 C10 1.395(10) . ?
C5 C4 1.384(8) . ?
C5 C6 1.400(9) . ?
C29 C30 1.538(9) . ?
C128 C115 1.538(8) 2_556 ?
C128 C135 1.547(7) . ?
C19 C18 1.371(9) . ?
C19 C20 1.378(8) . ?
C21 C33 1.517(9) . ?
C26 C25 1.368(9) . ?
C26 C27 1.396(8) . ?
C24 C25 1.395(8) . ?
C35 C36 1.517(9) . ?
C133 C134 1.531(9) . ?
C33 C34 1.513(8) . ?
C135 C136 1.513(8) . ?
O104 C104 1.387(8) . ?
O113 C113 1.403(7) . ?
O111 C111 1.376(7) . ?
C110 C109 1.378(8) . ?
C110 C111 1.401(9) . ?
C110 C114 1.543(8) . ?
C109 C108 1.406(8) . ?
C108 C113 1.384(9) . ?
C108 C107 1.522(8) . ?
C101 C102 1.408(9) . ?
C101 C106 1.419(8) . ?
C101 C114 1.514(9) 2_556 ?
O106 C106 1.388(8) . ?
C103 C102 1.376(9) . ?
C103 C104 1.402(8) . ?
C103 C107 1.522(9) . ?
C104 C105 1.376(9) . ?
C107 C129 1.539(7) . ?
C105 C106 1.368(10) . ?
C114 C101 1.514(9) 2_556 ?
C114 C131 1.530(7) . ?
C131 C132 1.528(10) . ?
C113 C112 1.388(8) . ?
C129 C130 1.531(10) . ?
C112 C111 1.385(8) . ?
N2 C81 1.430(10) 2_556 ?
N2 C81 1.430(10) . ?
N2 C80 1.446(11) 2_556 ?
N2 C80 1.446(11) . ?
N1 C71 1.452(11) . ?
N1 C71 1.452(11) 2 ?
N1 C70 1.462(11) 2 ?
N1 C70 1.462(11) . ?
O40 C41 1.408(8) . ?
O42 C43 1.410(8) . ?
O44 C45B 1.339(17) . ?
O44 C45 1.376(18) . ?
O46 C47 1.385(8) . ?
O48 C49 1.340(15) . ?
O48 C49B 1.378(18) . ?
O50 C51 1.398(9) . ?
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
O127 H127 O118 0.84 1.87 2.693(7) 164.8 .
O118 H118 O48 0.84 1.88 2.663(7) 155.4 2_556
O6 H6 O42 0.84 1.89 2.666(7) 153.3 2
O20 H20 O50 0.84 1.92 2.675(7) 149.8 .
O4 H4 Cl1B 0.84 2.29 2.862(5) 125.7 .
O11 H11 O20 0.84 1.86 2.689(6) 170.2 .
O25 H25 O6 0.84 1.86 2.693(6) 168.8 .
O27 H27 O18 0.84 2.03 2.670(6) 132.5 .
O120 H120 O125 0.84 1.85 2.677(7) 170.1 2_556
O18 H18 Cl1 0.84 2.09 2.857(5) 151.6 .
O125 H125 Cl3 0.84 2.15 2.849(5) 140.2 .
O13 H13 O4 0.84 1.86 2.674(7) 161.6 .
O104 H104 O113 0.84 1.88 2.707(7) 167.7 .
O113 H113 O40 0.84 1.85 2.667(7) 162.9 .
O111 H111 Cl3 0.84 2.16 2.855(5) 139.6 .
O106 H106 O46 0.84 1.86 2.650(6) 156.4 .
O40 H40 O120 0.84 1.88 2.644(6) 150.7 2_556
O42 H42 O13 0.84 1.86 2.654(7) 156.9 .
O44 H44 O11 0.84 1.88 2.665(7) 154.8 2
O46 H46 O127 0.84 1.86 2.676(6) 161.9 2_556
O48 H48 O104 0.84 1.85 2.648(6) 159.4 .
O50 H50 O27 0.84 1.87 2.657(6) 156.4 2
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
C2 C3 C7 C29 -44.6(7) . . . . ?
C4 C3 C7 C29 135.0(6) . . . . ?
C2 C3 C7 C8 83.1(8) . . . . ?
C4 C3 C7 C8 -97.2(7) . . . . ?
C4 C3 C2 C1 -3.5(9) . . . . ?
C7 C3 C2 C1 176.2(6) . . . . ?
C3 C2 C1 C6 1.5(9) . . . . ?
C3 C2 C1 C28 -178.6(6) . . . . ?
C35 C28 C1 C6 -133.9(6) . . . . ?
C24 C28 C1 C6 98.4(6) . . . . ?
C35 C28 C1 C2 46.2(8) . . . . ?
C24 C28 C1 C2 -81.5(7) . . . . ?
C125 C124 C123 C122 -1.4(9) . . . . ?
C128 C124 C123 C122 176.5(5) . . . . ?
C123 C124 C125 O125 -178.8(5) . . . . ?
C128 C124 C125 O125 3.2(8) . . . . ?
C123 C124 C125 C126 0.1(9) . . . . ?
C128 C124 C125 C126 -177.9(6) . . . . ?
C118 C117 C116 C115 -0.1(9) . . . . ?
C121 C117 C116 C115 -178.1(6) . . . . ?
C120 C115 C116 C117 -0.7(9) . . . . ?
C128 C115 C116 C117 -178.9(5) 2_556 . . . ?
C116 C117 C121 C133 -35.4(8) . . . . ?
C118 C117 C121 C133 146.7(6) . . . . ?
C116 C117 C121 C122 92.0(6) . . . . ?
C118 C117 C121 C122 -86.0(6) . . . . ?
C124 C123 C122 C127 1.0(9) . . . . ?
C124 C123 C122 C121 179.9(6) . . . . ?
C133 C121 C122 C123 46.6(7) . . . . ?
C117 C121 C122 C123 -81.3(6) . . . . ?
C133 C121 C122 C127 -134.5(6) . . . . ?
C117 C121 C122 C127 97.6(6) . . . . ?
C116 C117 C118 C119 0.7(9) . . . . ?
C121 C117 C118 C119 178.8(6) . . . . ?
C116 C117 C118 O118 -178.2(5) . . . . ?
C121 C117 C118 O118 -0.1(9) . . . . ?
C10 C9 C8 C13 0.2(8) . . . . ?
C10 C9 C8 C7 -179.5(5) . . . . ?
C29 C7 C8 C9 35.1(7) . . . . ?
C3 C7 C8 C9 -93.2(7) . . . . ?
C29 C7 C8 C13 -144.6(6) . . . . ?
C3 C7 C8 C13 87.1(7) . . . . ?
C27 C22 C23 C24 -0.3(9) . . . . ?
C21 C22 C23 C24 -178.9(6) . . . . ?
C31 C14 C15 C16 46.7(7) . . . . ?
C10 C14 C15 C16 -83.0(7) . . . . ?
C31 C14 C15 C20 -133.6(6) . . . . ?
C10 C14 C15 C20 96.7(7) . . . . ?
C10 C14 C31 C32 -173.6(5) . . . . ?
C15 C14 C31 C32 59.6(7) . . . . ?
C116 C115 C120 C119 0.8(10) . . . . ?
C128 C115 C120 C119 179.1(6) 2_556 . . . ?
C116 C115 C120 O120 -179.9(6) . . . . ?
C128 C115 C120 O120 -1.6(9) 2_556 . . . ?
C18 C17 C16 C15 -3.4(8) . . . . ?
C21 C17 C16 C15 176.8(6) . . . . ?
C20 C15 C16 C17 1.6(9) . . . . ?
C14 C15 C16 C17 -178.7(5) . . . . ?
C9 C8 C13 C12 0.9(9) . . . . ?
C7 C8 C13 C12 -179.3(5) . . . . ?
C9 C8 C13 O13 179.0(5) . . . . ?
C7 C8 C13 O13 -1.3(9) . . . . ?
O125 C125 C126 C127 -179.6(6) . . . . ?
C124 C125 C126 C127 1.6(9) . . . . ?
C125 C126 C127 C122 -2.0(9) . . . . ?
C125 C126 C127 O127 177.9(6) . . . . ?
C123 C122 C127 C126 0.8(9) . . . . ?
C121 C122 C127 C126 -178.1(6) . . . . ?
C123 C122 C127 O127 -179.2(5) . . . . ?
C121 C122 C127 O127 1.9(8) . . . . ?
C3 C7 C29 C30 -59.3(6) . . . . ?
C8 C7 C29 C30 173.4(5) . . . . ?
C123 C124 C128 C115 83.5(7) . . . 2_556 ?
C125 C124 C128 C115 -98.7(7) . . . 2_556 ?
C123 C124 C128 C135 -43.6(8) . . . . ?
C125 C124 C128 C135 134.3(6) . . . . ?
C6 C5 C4 O4 -179.1(6) . . . . ?
C6 C5 C4 C3 -0.5(10) . . . . ?
C2 C3 C4 O4 -178.4(6) . . . . ?
C7 C3 C4 O4 1.9(9) . . . . ?
C2 C3 C4 C5 3.0(9) . . . . ?
C7 C3 C4 C5 -176.7(6) . . . . ?
C18 C19 C20 O20 179.8(6) . . . . ?
C18 C19 C20 C15 -2.3(9) . . . . ?
C16 C15 C20 C19 1.4(9) . . . . ?
C14 C15 C20 C19 -178.3(5) . . . . ?
C16 C15 C20 O20 179.3(5) . . . . ?
C14 C15 C20 O20 -0.4(9) . . . . ?
C23 C22 C21 C33 34.3(8) . . . . ?
C27 C22 C21 C33 -144.3(6) . . . . ?
C23 C22 C21 C17 -93.2(7) . . . . ?
C27 C22 C21 C17 88.2(7) . . . . ?
C16 C17 C21 C33 -45.6(7) . . . . ?
C18 C17 C21 C33 134.7(6) . . . . ?
C16 C17 C21 C22 82.5(7) . . . . ?
C18 C17 C21 C22 -97.3(6) . . . . ?
C22 C23 C24 C25 -0.8(9) . . . . ?
C22 C23 C24 C28 -179.3(6) . . . . ?
C35 C28 C24 C25 146.7(6) . . . . ?
C1 C28 C24 C25 -86.1(7) . . . . ?
C35 C28 C24 C23 -34.8(8) . . . . ?
C1 C28 C24 C23 92.4(7) . . . . ?
O13 C13 C12 C11 -179.9(5) . . . . ?
C8 C13 C12 C11 -1.8(9) . . . . ?
O11 C11 C12 C13 179.5(5) . . . . ?
C10 C11 C12 C13 1.5(9) . . . . ?
C1 C28 C35 C36 60.3(7) . . . . ?
C24 C28 C35 C36 -174.6(5) . . . . ?
C117 C121 C133 C134 -173.3(5) . . . . ?
C122 C121 C133 C134 60.7(7) . . . . ?
C22 C21 C33 C34 174.0(5) . . . . ?
C17 C21 C33 C34 -58.8(6) . . . . ?
C23 C22 C27 O27 179.8(6) . . . . ?
C21 C22 C27 O27 -1.5(10) . . . . ?
C23 C22 C27 C26 1.7(10) . . . . ?
C21 C22 C27 C26 -179.6(6) . . . . ?
C25 C26 C27 O27 179.8(7) . . . . ?
C25 C26 C27 C22 -2.1(10) . . . . ?
C20 C19 C18 O18 -179.2(6) . . . . ?
C20 C19 C18 C17 0.4(9) . . . . ?
C16 C17 C18 C19 2.4(9) . . . . ?
C21 C17 C18 C19 -177.9(6) . . . . ?
C16 C17 C18 O18 -178.0(5) . . . . ?
C21 C17 C18 O18 1.7(8) . . . . ?
O118 C118 C119 C120 178.3(6) . . . . ?
C117 C118 C119 C120 -0.6(10) . . . . ?
C115 C120 C119 C118 -0.2(10) . . . . ?
O120 C120 C119 C118 -179.5(7) . . . . ?
C124 C128 C135 C136 -60.0(7) . . . . ?
C115 C128 C135 C136 173.8(6) 2_556 . . . ?
C27 C26 C25 O25 180.0(6) . . . . ?
C27 C26 C25 C24 1.0(10) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C28 C24 C25 C26 179.0(6) . . . . ?
C23 C24 C25 O25 -178.5(5) . . . . ?
C28 C24 C25 O25 0.0(9) . . . . ?
C2 C1 C6 O6 179.0(6) . . . . ?
C28 C1 C6 O6 -1.0(9) . . . . ?
C2 C1 C6 C5 1.2(10) . . . . ?
C28 C1 C6 C5 -178.7(6) . . . . ?
C4 C5 C6 O6 -179.5(6) . . . . ?
C4 C5 C6 C1 -1.7(10) . . . . ?
C111 C110 C109 C108 -2.5(9) . . . . ?
C114 C110 C109 C108 176.1(6) . . . . ?
C110 C109 C108 C113 1.6(9) . . . . ?
C110 C109 C108 C107 179.4(5) . . . . ?
C102 C103 C104 C105 1.4(8) . . . . ?
C107 C103 C104 C105 179.9(5) . . . . ?
C102 C103 C104 O104 -179.0(5) . . . . ?
C107 C103 C104 O104 -0.5(8) . . . . ?
C102 C103 C107 C108 92.4(6) . . . . ?
C104 C103 C107 C108 -86.1(6) . . . . ?
C102 C103 C107 C129 -34.8(7) . . . . ?
C104 C103 C107 C129 146.8(5) . . . . ?
C113 C108 C107 C103 97.3(7) . . . . ?
C109 C108 C107 C103 -80.3(7) . . . . ?
C113 C108 C107 C129 -134.8(6) . . . . ?
C109 C108 C107 C129 47.6(8) . . . . ?
O104 C104 C105 C106 179.4(5) . . . . ?
C103 C104 C105 C106 -1.0(9) . . . . ?
C104 C103 C102 C101 -1.6(8) . . . . ?
C107 C103 C102 C101 179.9(5) . . . . ?
C106 C101 C102 C103 1.3(8) . . . . ?
C114 C101 C102 C103 -179.1(5) 2_556 . . . ?
C109 C110 C114 C101 83.5(7) . . . 2_556 ?
C111 C110 C114 C101 -98.0(7) . . . 2_556 ?
C109 C110 C114 C131 -43.8(8) . . . . ?
C111 C110 C114 C131 134.8(6) . . . . ?
C101 C114 C131 C132 173.2(5) 2_556 . . . ?
C110 C114 C131 C132 -60.2(7) . . . . ?
C109 C108 C113 C112 0.1(10) . . . . ?
C107 C108 C113 C112 -177.6(6) . . . . ?
C109 C108 C113 O113 179.1(6) . . . . ?
C107 C108 C113 O113 1.4(9) . . . . ?
C103 C107 C129 C130 -173.6(5) . . . . ?
C108 C107 C129 C130 60.5(7) . . . . ?
C108 C113 C112 C111 -0.7(10) . . . . ?
O113 C113 C112 C111 -179.8(7) . . . . ?
C113 C112 C111 O111 -179.2(6) . . . . ?
C113 C112 C111 C110 -0.2(10) . . . . ?
C109 C110 C111 O111 -179.3(5) . . . . ?
C114 C110 C111 O111 2.1(9) . . . . ?
C109 C110 C111 C112 1.7(10) . . . . ?
C114 C110 C111 C112 -176.9(6) . . . . ?
C104 C105 C106 O106 -177.9(5) . . . . ?
C104 C105 C106 C101 0.7(9) . . . . ?
C102 C101 C106 C105 -0.9(8) . . . . ?
C114 C101 C106 C105 179.5(5) 2_556 . . . ?
C102 C101 C106 O106 177.8(5) . . . . ?
C114 C101 C106 O106 -1.8(8) 2_556 . . . ?
O11 C11 C10 C9 -178.4(5) . . . . ?
C12 C11 C10 C9 -0.4(8) . . . . ?
O11 C11 C10 C14 0.7(8) . . . . ?
C12 C11 C10 C14 178.7(5) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C8 C9 C10 C14 -179.6(5) . . . . ?
C31 C14 C10 C11 145.6(6) . . . . ?
C15 C14 C10 C11 -85.1(7) . . . . ?
C31 C14 C10 C9 -35.4(7) . . . . ?
C15 C14 C10 C9 93.9(6) . . . . ?
