#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:18:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179530 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342718.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_4342718
loop_
_publ_author_name
'Horii, Yoji'
'Katoh, Keiichi'
'Yasuda, Nobuhiro'
'Breedlove, Brian K.'
'Yamashita, Masahiro'
_publ_section_title
;
 Effects of f-f Interactions on the Single-Molecule Magnet Properties of
 Terbium(III)-Phthalocyaninato Quintuple-Decker Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3297
_journal_page_last               3305
_journal_paper_doi               10.1021/ic502951t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C320 H400 N40 O40 Tb2 Cd2, 2.13(H2 O) 6.405(C2 H6 O)'
_chemical_formula_sum            'C332.81 H442.69 Cd2 N40 O48.54 Tb2'
_chemical_formula_weight         6322.91
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.449(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.213(2)
_cell_length_b                   38.234(4)
_cell_length_c                   35.147(3)
_cell_measurement_reflns_used    91102
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.439
_cell_measurement_theta_min      0.971
_cell_volume                     32096(5)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL02B1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_unetI/netI     0.1581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.336
_diffrn_reflns_theta_max         24.439
_diffrn_reflns_theta_min         0.971
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             13335
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1982
_refine_ls_number_reflns         29387
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.3616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12121
_reflns_number_total             29387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502951t_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4342718.cif.
;
_cod_database_code               4342718
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.989
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.9720(19) -0.1581(8) 0.1288(13) 0.178(15) Uani 0.55(2) 1 d . U P A 1
H1A1 H 0.9832 -0.1540 0.1568 0.214 Uiso 0.55(2) 1 calc R U P A 1
H1A2 H 1.0036 -0.1506 0.1160 0.214 Uiso 0.55(2) 1 calc R U P A 1
C2A C 0.961(2) -0.2012(9) 0.1212(16) 0.23(2) Uani 0.55(2) 1 d . U P A 1
H2A1 H 0.9954 -0.2141 0.1314 0.338 Uiso 0.55(2) 1 calc R U P A 1
H2A2 H 0.9306 -0.2090 0.1344 0.338 Uiso 0.55(2) 1 calc R U P A 1
H2A3 H 0.9510 -0.2056 0.0935 0.338 Uiso 0.55(2) 1 calc R U P A 1
C1B C 0.8903(19) -0.1635(9) 0.1324(14) 0.182(16) Uani 0.45(2) 1 d D U P A 2
H1B1 H 0.8526 -0.1535 0.1325 0.218 Uiso 0.45(2) 1 calc R U P A 2
H1B2 H 0.9070 -0.1693 0.1593 0.218 Uiso 0.45(2) 1 calc R U P A 2
C2B C 0.8861(17) -0.1969(8) 0.1069(14) 0.140(16) Uani 0.45(2) 1 d D U P A 2
H2B1 H 0.8626 -0.2143 0.1170 0.210 Uiso 0.45(2) 1 calc R U P A 2
H2B2 H 0.8694 -0.1908 0.0804 0.210 Uiso 0.45(2) 1 calc R U P A 2
H2B3 H 0.9236 -0.2066 0.1071 0.210 Uiso 0.45(2) 1 calc R U P A 2
C4A C 0.5901(10) 0.2042(7) 0.2562(13) 0.172(13) Uani 0.564(17) 1 d D U P B 3
H4A1 H 0.5983 0.1861 0.2765 0.207 Uiso 0.564(17) 1 calc R U P B 3
H4A2 H 0.5805 0.1924 0.2309 0.207 Uiso 0.564(17) 1 calc R U P B 3
C5A C 0.5407(12) 0.2274(12) 0.264(2) 0.31(3) Uani 0.564(17) 1 d D U P B 3
H5A1 H 0.5074 0.2129 0.2639 0.458 Uiso 0.564(17) 1 calc R U P B 3
H5A2 H 0.5506 0.2389 0.2890 0.458 Uiso 0.564(17) 1 calc R U P B 3
H5A3 H 0.5329 0.2452 0.2436 0.458 Uiso 0.564(17) 1 calc R U P B 3
C4B C 0.653(2) 0.2591(13) 0.2833(15) 0.151(14) Uani 0.436(17) 1 d . U P B 4
H4B1 H 0.6779 0.2758 0.2726 0.181 Uiso 0.436(17) 1 calc R U P B 4
H4B2 H 0.6725 0.2512 0.3088 0.181 Uiso 0.436(17) 1 calc R U P B 4
C5B C 0.5939(18) 0.2783(12) 0.2877(17) 0.17(2) Uani 0.436(17) 1 d . U P B 4
H5B1 H 0.6014 0.2984 0.3050 0.257 Uiso 0.436(17) 1 calc R U P B 4
H5B2 H 0.5751 0.2862 0.2623 0.257 Uiso 0.436(17) 1 calc R U P B 4
H5B3 H 0.5698 0.2616 0.2984 0.257 Uiso 0.436(17) 1 calc R U P B 4
C6A C 0.6913(14) -0.0975(7) 0.1296(9) 0.125(10) Uani 0.643(19) 1 d . U P C 6
H6A1 H 0.6666 -0.1163 0.1172 0.150 Uiso 0.643(19) 1 calc R U P C 6
H6A2 H 0.7299 -0.1070 0.1341 0.150 Uiso 0.643(19) 1 calc R U P C 6
C7A C 0.6758(15) -0.0908(9) 0.1666(10) 0.160(14) Uani 0.643(19) 1 d . U P C 6
H7A1 H 0.6791 -0.1124 0.1818 0.241 Uiso 0.643(19) 1 calc R U P C 6
H7A2 H 0.7007 -0.0729 0.1801 0.241 Uiso 0.643(19) 1 calc R U P C 6
H7A3 H 0.6371 -0.0824 0.1631 0.241 Uiso 0.643(19) 1 calc R U P C 6
C6B C 0.630(3) -0.0617(14) 0.113(2) 0.175(19) Uani 0.357(19) 1 d D U P C 7
H6B1 H 0.6025 -0.0684 0.0906 0.210 Uiso 0.357(19) 1 calc R U P C 7
H6B2 H 0.6261 -0.0791 0.1337 0.210 Uiso 0.357(19) 1 calc R U P C 7
C7B C 0.6085(13) -0.027(2) 0.1277(15) 0.34(4) Uani 0.357(19) 1 d D U P C 7
H7B1 H 0.5702 -0.0300 0.1327 0.506 Uiso 0.357(19) 1 calc R U P C 7
H7B2 H 0.6328 -0.0197 0.1515 0.506 Uiso 0.357(19) 1 calc DR U P C 7
H7B3 H 0.6090 -0.0089 0.1079 0.506 Uiso 0.357(19) 1 calc DR U P C 7
C22A C 1.3387(11) 0.1996(12) 0.1068(15) 0.146(11) Uani 0.45(2) 1 d D U P D 8
H22A H 1.3485 0.1946 0.0811 0.175 Uiso 0.45(2) 1 calc R U P D 8
H22B H 1.3390 0.2252 0.1110 0.175 Uiso 0.45(2) 1 calc R U P D 8
C23A C 1.3787(16) 0.1813(11) 0.1383(14) 0.156(11) Uani 0.45(2) 1 d D U P D 8
H23A H 1.3744 0.1556 0.1356 0.187 Uiso 0.45(2) 1 calc R U P D 8
H23B H 1.3703 0.1881 0.1639 0.187 Uiso 0.45(2) 1 calc R U P D 8
C24A C 1.4386(15) 0.1920(11) 0.1348(17) 0.172(16) Uani 0.45(2) 1 d D U P D 8
H24A H 1.4650 0.1803 0.1550 0.257 Uiso 0.45(2) 1 calc R U P D 8
H24B H 1.4467 0.1850 0.1095 0.257 Uiso 0.45(2) 1 calc R U P D 8
H24C H 1.4426 0.2174 0.1377 0.257 Uiso 0.45(2) 1 calc R U P D 8
C22B C 1.3411(10) 0.1905(11) 0.1286(11) 0.141(11) Uani 0.55(2) 1 d D U P D 9
H22C H 1.3454 0.2145 0.1392 0.169 Uiso 0.55(2) 1 calc R U P D 9
H22D H 1.3542 0.1736 0.1495 0.169 Uiso 0.55(2) 1 calc R U P D 9
C23B C 1.3735(15) 0.1861(10) 0.0952(11) 0.159(11) Uani 0.55(2) 1 d D U P D 9
H23C H 1.3875 0.1622 0.0919 0.191 Uiso 0.55(2) 1 calc R U P D 9
H23D H 1.3553 0.1964 0.0704 0.191 Uiso 0.55(2) 1 calc R U P D 9
C24B C 1.4146(19) 0.2102(11) 0.1201(15) 0.194(12) Uani 0.55(2) 1 d D U P D 9
H24I H 1.4468 0.2147 0.1072 0.291 Uiso 0.55(2) 1 calc R U P D 9
H24J H 1.3960 0.2323 0.1242 0.291 Uiso 0.55(2) 1 calc R U P D 9
H24K H 1.4275 0.1990 0.1451 0.291 Uiso 0.55(2) 1 calc R U P D 9
C39A C 1.0450(17) -0.1494(8) 0.0498(12) 0.126(12) Uani 0.51(2) 1 d . U P E 10
H39A H 1.0715 -0.1468 0.0742 0.151 Uiso 0.51(2) 1 calc R U P E 10
H39B H 1.0065 -0.1459 0.0553 0.151 Uiso 0.51(2) 1 calc R U P E 10
C40A C 1.049(3) -0.1798(13) 0.0356(14) 0.23(3) Uani 0.51(2) 1 d . U P E 10
H40A H 1.0413 -0.1976 0.0540 0.341 Uiso 0.51(2) 1 calc R U P E 10
H40B H 1.0229 -0.1822 0.0115 0.341 Uiso 0.51(2) 1 calc R U P E 10
H40C H 1.0877 -0.1831 0.0304 0.341 Uiso 0.51(2) 1 calc R U P E 10
C39B C 1.123(2) -0.1340(8) 0.0375(12) 0.146(14) Uani 0.49(2) 1 d . U P E 11
H39C H 1.1319 -0.1274 0.0650 0.175 Uiso 0.49(2) 1 calc R U P E 11
H39D H 1.1425 -0.1171 0.0231 0.175 Uiso 0.49(2) 1 calc R U P E 11
C40B C 1.154(3) -0.1734(7) 0.0335(13) 0.21(2) Uani 0.49(2) 1 d . U P E 11
H40D H 1.1944 -0.1714 0.0431 0.315 Uiso 0.49(2) 1 calc R U P E 11
H40E H 1.1378 -0.1909 0.0486 0.315 Uiso 0.49(2) 1 calc R U P E 11
H40F H 1.1485 -0.1805 0.0063 0.315 Uiso 0.49(2) 1 calc R U P E 11
C8A C 0.8489(15) -0.1417(7) 0.2343(13) 0.191(16) Uani 0.534(18) 1 d D U P F 12
H8A1 H 0.8808 -0.1486 0.2215 0.229 Uiso 0.534(18) 1 calc R U P F 12
H8A2 H 0.8640 -0.1336 0.2607 0.229 Uiso 0.534(18) 1 calc R U P F 12
C9A C 0.810(2) -0.1729(9) 0.2360(19) 0.31(3) Uani 0.534(18) 1 d D U P F 12
H9A1 H 0.8312 -0.1919 0.2505 0.463 Uiso 0.534(18) 1 calc R U P F 12
H9A2 H 0.7790 -0.1660 0.2489 0.463 Uiso 0.534(18) 1 calc R U P F 12
H9A3 H 0.7957 -0.1809 0.2098 0.463 Uiso 0.534(18) 1 calc R U P F 12
C8B C 0.7706(18) -0.1193(9) 0.2359(11) 0.118(11) Uani 0.466(18) 1 d . U P F 13
H8B1 H 0.7822 -0.1088 0.2617 0.142 Uiso 0.466(18) 1 calc R U P F 13
H8B2 H 0.7676 -0.1449 0.2393 0.142 Uiso 0.466(18) 1 calc R U P F 13
C9B C 0.709(2) -0.1040(11) 0.2174(16) 0.165(19) Uani 0.466(18) 1 d . U P F 13
H9B1 H 0.6823 -0.1096 0.2345 0.247 Uiso 0.466(18) 1 calc R U P F 13
H9B2 H 0.7116 -0.0786 0.2145 0.247 Uiso 0.466(18) 1 calc R U P F 13
H9B3 H 0.6969 -0.1148 0.1921 0.247 Uiso 0.466(18) 1 calc R U P F 13
C79A C 1.221(2) 0.3282(11) 0.1198(16) 0.181(13) Uani 0.57(2) 1 d . U P G 14
H79A H 1.1832 0.3379 0.1186 0.218 Uiso 0.57(2) 1 calc R U P G 14
H79B H 1.2492 0.3474 0.1237 0.218 Uiso 0.57(2) 1 calc R U P G 14
C80A C 1.225(2) 0.3112(14) 0.0922(17) 0.207(17) Uani 0.57(2) 1 d . U P G 14
H80A H 1.2183 0.3260 0.0691 0.310 Uiso 0.57(2) 1 calc R U P G 14
H80B H 1.2633 0.3014 0.0949 0.310 Uiso 0.57(2) 1 calc R U P G 14
H80C H 1.1981 0.2921 0.0898 0.310 Uiso 0.57(2) 1 calc R U P G 14
C79B C 1.285(2) 0.2957(14) 0.131(2) 0.183(13) Uani 0.43(2) 1 d . U P G 15
H79C H 1.3024 0.2751 0.1450 0.220 Uiso 0.43(2) 1 calc R U P G 15
H79D H 1.3113 0.3155 0.1345 0.220 Uiso 0.43(2) 1 calc R U P G 15
C80B C 1.267(3) 0.2863(17) 0.084(2) 0.23(2) Uani 0.43(2) 1 d . U P G 15
H80D H 1.3008 0.2800 0.0735 0.352 Uiso 0.43(2) 1 calc R U P G 15
H80E H 1.2408 0.2667 0.0807 0.352 Uiso 0.43(2) 1 calc R U P G 15
H80F H 1.2496 0.3069 0.0703 0.352 Uiso 0.43(2) 1 calc R U P G 15
Tb1 Tb 0.95762(3) 0.11501(2) 0.10760(2) 0.0554(2) Uani 1 1 d . . . . .
Cd1 Cd 0.98509(3) 0.11376(2) 0.20474(2) 0.0496(2) Uani 1 1 d . . . . .
C1 C 0.9070(6) 0.1903(3) 0.0669(3) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.9245(6) 0.2259(3) 0.0637(3) 0.061(3) Uani 1 1 d . . . . .
C3 C 0.8941(6) 0.2572(3) 0.0610(3) 0.074(4) Uani 1 1 d . . . . .
H3 H 0.8549 0.2576 0.0608 0.089 Uiso 1 1 calc DR U . . .
C4 C 0.9249(6) 0.2876(3) 0.0587(4) 0.075(4) Uani 1 1 d . . . . .
C5 C 0.8485(8) 0.3254(5) 0.0552(7) 0.168(10) Uani 1 1 d . U . . .
H5A H 0.8354 0.3141 0.0775 0.202 Uiso 1 1 calc R U . . .
H5B H 0.8297 0.3135 0.0315 0.202 Uiso 1 1 calc R U . . .
C6 C 0.8302(10) 0.3648(4) 0.0535(7) 0.206(11) Uani 1 1 d D U . . .
H6A H 0.8196 0.3720 0.0262 0.248 Uiso 1 1 calc R U . . .
H6B H 0.7969 0.3675 0.0662 0.248 Uiso 1 1 calc R U . . .
C7 C 0.8763(13) 0.3881(6) 0.0730(11) 0.280(15) Uani 1 1 d D U . . .
H7A H 0.9106 0.3789 0.0646 0.336 Uiso 1 1 calc R U . . .
H7B H 0.8799 0.3822 0.1007 0.336 Uiso 1 1 calc R U . . .
C8 C 0.8837(19) 0.4310(7) 0.0723(13) 0.39(2) Uani 1 1 d . U . . .
H8A H 0.9191 0.4376 0.0883 0.580 Uiso 1 1 calc R U . . .
H8B H 0.8837 0.4387 0.0457 0.580 Uiso 1 1 calc R U . . .
H8C H 0.8525 0.4421 0.0823 0.580 Uiso 1 1 calc R U . . .
C9 C 0.9978(5) 0.1887(3) 0.0688(3) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.9811(5) 0.2254(3) 0.0636(3) 0.057(3) Uani 1 1 d . . . . .
C11 C 1.0108(5) 0.2562(3) 0.0609(3) 0.057(3) Uani 1 1 d . . . . .
H11 H 1.0501 0.2557 0.0611 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9831(6) 0.2862(3) 0.0581(3) 0.067(4) Uani 1 1 d . . . . .
C13 C 1.0650(7) 0.3199(3) 0.0545(4) 0.091(4) Uani 1 1 d . U . . .
H13L H 1.0743 0.3047 0.0336 0.109 Uiso 1 1 calc R U . . .
H13M H 1.0866 0.3118 0.0793 0.109 Uiso 1 1 calc R U . . .
C14 C 1.0791(7) 0.3572(4) 0.0471(5) 0.101(5) Uani 1 1 d . U . . .
H14A H 1.1203 0.3600 0.0511 0.121 Uiso 1 1 calc R U . . .
H14B H 1.0644 0.3725 0.0658 0.121 Uiso 1 1 calc R U . . .
C15 C 1.0539(7) 0.3688(4) 0.0051(6) 0.141(8) Uani 1 1 d . U . . .
H15A H 1.0704 0.3550 -0.0141 0.170 Uiso 1 1 calc R U . . .
H15B H 1.0128 0.3656 0.0002 0.170 Uiso 1 1 calc R U . . .
C16 C 1.0680(13) 0.4047(6) 0.0032(10) 0.265(16) Uani 1 1 d . U . . .
H16A H 1.0534 0.4137 -0.0226 0.398 Uiso 1 1 calc R U . . .
H16B H 1.0516 0.4178 0.0225 0.398 Uiso 1 1 calc R U . . .
H16C H 1.1089 0.4073 0.0083 0.398 Uiso 1 1 calc R U . . .
C17 C 1.0655(6) 0.1445(3) 0.0734(3) 0.064(3) Uani 1 1 d . . . . .
C18 C 1.1255(6) 0.1345(3) 0.0778(3) 0.063(3) Uani 1 1 d . . . . .
C19 C 1.1747(6) 0.1508(4) 0.0867(4) 0.078(4) Uani 1 1 d . . . . .
H19 H 1.1757 0.1755 0.0890 0.094 Uiso 1 1 calc R U . . .
C20 C 1.2237(7) 0.1322(4) 0.0927(4) 0.088(4) Uani 1 1 d . . . . .
C21 C 1.2799(6) 0.1833(4) 0.1107(6) 0.123(6) Uani 1 1 d D U . . .
H21A H 1.2719 0.1884 0.1369 0.147 Uiso 1 1 calc R U . D 8
H21B H 1.2507 0.1950 0.0920 0.147 Uiso 1 1 calc R U . D 8
C25 C 1.0668(6) 0.0869(3) 0.0707(3) 0.064(4) Uani 1 1 d . . . . .
C26 C 1.1253(5) 0.0978(4) 0.0756(3) 0.068(3) Uani 1 1 d . . . . .
C27 C 1.1788(6) 0.0796(3) 0.0801(4) 0.081(4) Uani 1 1 d . U . . .
H27 H 1.1792 0.0550 0.0760 0.097 Uiso 1 1 calc DR U . . .
C28 C 1.2263(7) 0.0960(4) 0.0896(4) 0.084(4) Uani 1 1 d . U . . .
C29 C 1.2749(7) 0.0439(4) 0.0916(5) 0.108(5) Uani 1 1 d . U . . .
H29A H 1.2545 0.0372 0.0659 0.130 Uiso 1 1 calc R U . . .
H29B H 1.2567 0.0324 0.1116 0.130 Uiso 1 1 calc R U . . .
C30 C 1.3363(10) 0.0331(5) 0.0958(7) 0.158(7) Uani 1 1 d . U . . .
H30A H 1.3566 0.0423 0.1206 0.190 Uiso 1 1 calc R U . . .
H30B H 1.3388 0.0073 0.0967 0.190 Uiso 1 1 calc R U . . .
C31 C 1.3647(12) 0.0464(7) 0.0632(8) 0.214(11) Uani 1 1 d D U . . .
H31A H 1.4043 0.0387 0.0684 0.257 Uiso 1 1 calc R U . . .
H31B H 1.3649 0.0723 0.0642 0.257 Uiso 1 1 calc R U . . .
C32 C 1.3396(14) 0.0352(9) 0.0202(9) 0.280(16) Uani 1 1 d D U . . .
H32A H 1.3620 0.0456 0.0023 0.420 Uiso 1 1 calc R U . . .
H32B H 1.3404 0.0097 0.0180 0.420 Uiso 1 1 calc R U . . .
H32C H 1.3008 0.0434 0.0138 0.420 Uiso 1 1 calc R U . . .
C33 C 0.9932(6) 0.0444(3) 0.0615(3) 0.064(3) Uani 1 1 d . . . . .
C34 C 0.9734(7) 0.0096(3) 0.0509(3) 0.068(4) Uani 1 1 d . . . . .
C35 C 1.0015(7) -0.0210(3) 0.0449(3) 0.077(4) Uani 1 1 d . . . . .
H35 H 1.0411 -0.0214 0.0469 0.092 Uiso 1 1 calc R U . . .
C36 C 0.9702(8) -0.0501(4) 0.0362(4) 0.088(4) Uani 1 1 d . . . . .
C37 C 1.0473(9) -0.0878(4) 0.0322(4) 0.103(5) Uani 1 1 d . U . . .
H37A H 1.0668 -0.0812 0.0582 0.124 Uiso 1 1 calc R U . . .
H37B H 1.0618 -0.0731 0.0128 0.124 Uiso 1 1 calc R U . . .
C38 C 1.0561(10) -0.1263(4) 0.0245(6) 0.128(6) Uani 1 1 d . U . . .
H38A H 1.0329 -0.1321 -0.0006 0.154 Uiso 1 1 calc R U . E 10
H38B H 1.0957 -0.1294 0.0215 0.154 Uiso 1 1 calc R U . E 10
C41 C 0.9025(6) 0.0451(3) 0.0571(3) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.9162(7) 0.0100(3) 0.0477(3) 0.073(4) Uani 1 1 d . . . . .
C43 C 0.8844(7) -0.0208(3) 0.0394(3) 0.079(4) Uani 1 1 d . . . . .
H43 H 0.8449 -0.0205 0.0383 0.094 Uiso 1 1 calc DR U . . .
C44 C 0.9111(8) -0.0504(3) 0.0329(3) 0.076(4) Uani 1 1 d . . . . .
C45 C 0.8237(7) -0.0824(4) 0.0231(4) 0.084(4) Uani 1 1 d . U . . .
H45A H 0.8056 -0.0663 0.0028 0.100 Uiso 1 1 calc R U . . .
H45B H 0.8131 -0.0754 0.0481 0.100 Uiso 1 1 calc R U . . .
C46 C 0.8064(8) -0.1195(3) 0.0135(4) 0.098(5) Uani 1 1 d . U . . .
H46A H 0.8220 -0.1350 0.0352 0.118 Uiso 1 1 calc R U . . .
H46B H 0.8213 -0.1271 -0.0097 0.118 Uiso 1 1 calc R U . . .
C47 C 0.7433(9) -0.1223(4) 0.0063(5) 0.124(6) Uani 1 1 d . U . . .
H47A H 0.7284 -0.1068 -0.0155 0.149 Uiso 1 1 calc R U . . .
H47B H 0.7290 -0.1137 0.0294 0.149 Uiso 1 1 calc R U . . .
C48 C 0.7190(10) -0.1613(5) -0.0034(6) 0.164(9) Uani 1 1 d . U . . .
H48A H 0.6780 -0.1606 -0.0077 0.246 Uiso 1 1 calc R U . . .
H48B H 0.7319 -0.1700 -0.0267 0.246 Uiso 1 1 calc R U . . .
H48C H 0.7325 -0.1769 0.0183 0.246 Uiso 1 1 calc R U . . .
C49 C 0.8352(6) 0.0894(4) 0.0588(3) 0.065(3) Uani 1 1 d . . . . .
C50 C 0.7751(7) 0.1003(3) 0.0541(3) 0.073(4) Uani 1 1 d . . . . .
C51 C 0.7264(7) 0.0817(4) 0.0485(5) 0.104(5) Uani 1 1 d . . . . .
H51 H 0.7254 0.0572 0.0439 0.125 Uiso 1 1 calc R U . . .
C52 C 0.6795(8) 0.1006(5) 0.0501(7) 0.143(8) Uani 1 1 d . . . . .
C53 C 0.6233(9) 0.0506(5) 0.0471(11) 0.269(14) Uani 1 1 d D U . . .
H53A H 0.6460 0.0407 0.0706 0.322 Uiso 1 1 calc R U . . .
H53B H 0.6372 0.0411 0.0242 0.322 Uiso 1 1 calc R U . . .
C54 C 0.5559(12) 0.0413(6) 0.0454(12) 0.329(15) Uani 1 1 d D U . . .
H54A H 0.5391 0.0557 0.0640 0.394 Uiso 1 1 calc DR U . . .
H54B H 0.5345 0.0448 0.0192 0.394 Uiso 1 1 calc R U . . .
C55 C 0.5586(11) 0.0015(6) 0.0572(13) 0.356(17) Uani 1 1 d D U . . .
H55A H 0.5781 -0.0123 0.0396 0.428 Uiso 1 1 calc DR U . . .
H55B H 0.5788 -0.0015 0.0839 0.428 Uiso 1 1 calc R U . . .
C56 C 0.4965(13) -0.0109(9) 0.0542(14) 0.41(3) Uani 1 1 d D U . . .
H56A H 0.4957 -0.0357 0.0613 0.615 Uiso 1 1 calc R U . . .
H56B H 0.4777 0.0029 0.0718 0.615 Uiso 1 1 calc R U . . .
H56C H 0.4771 -0.0078 0.0277 0.615 Uiso 1 1 calc R U . . .
C57 C 0.8373(6) 0.1475(3) 0.0638(3) 0.064(3) Uani 1 1 d . . . . .
C58 C 0.7783(6) 0.1373(4) 0.0574(3) 0.072(4) Uani 1 1 d . . . . .
C59 C 0.7253(7) 0.1554(4) 0.0555(4) 0.091(5) Uani 1 1 d . . . . .
H59 H 0.7255 0.1801 0.0582 0.109 Uiso 1 1 calc DR U . . .
C60 C 0.6750(9) 0.1383(4) 0.0499(6) 0.114(6) Uani 1 1 d . . . . .
C61 C 0.6255(6) 0.1902(4) 0.0512(5) 0.110(5) Uani 1 1 d . U . . .
H61A H 0.6446 0.2001 0.0307 0.132 Uiso 1 1 calc R U . . .
H61B H 0.6447 0.1988 0.0765 0.132 Uiso 1 1 calc R U . . .
C62 C 0.5616(7) 0.2010(5) 0.0444(5) 0.125(6) Uani 1 1 d . U . . .
H62A H 0.5427 0.1914 0.0195 0.150 Uiso 1 1 calc R U . . .
H62B H 0.5433 0.1911 0.0652 0.150 Uiso 1 1 calc R U . . .
C63 C 0.5561(9) 0.2395(5) 0.0441(6) 0.150(7) Uani 1 1 d . U . . .
H63A H 0.5705 0.2490 0.0214 0.179 Uiso 1 1 calc R U . . .
H63B H 0.5792 0.2492 0.0676 0.179 Uiso 1 1 calc R U . . .
C64 C 0.4935(11) 0.2516(9) 0.0426(7) 0.243(15) Uani 1 1 d . U . . .
H64A H 0.4917 0.2772 0.0424 0.364 Uiso 1 1 calc R U . . .
H64B H 0.4705 0.2424 0.0191 0.364 Uiso 1 1 calc R U . . .
H64C H 0.4793 0.2426 0.0653 0.364 Uiso 1 1 calc R U . . .
C65 C 0.9697(5) 0.1912(3) 0.1591(3) 0.052(3) Uani 1 1 d . . . . .
C66 C 1.0064(6) 0.2203(3) 0.1593(3) 0.062(3) Uani 1 1 d . . . . .
C67 C 1.0002(6) 0.2572(3) 0.1579(3) 0.059(3) Uani 1 1 d . . . . .
H67 H 0.9647 0.2673 0.1589 0.071 Uiso 1 1 calc R U . . .
C68 C 1.0443(5) 0.2779(3) 0.1552(3) 0.060(3) Uani 1 1 d . . . . .
C69 C 0.9917(9) 0.3289(5) 0.1562(7) 0.162(5) Uani 1 1 d . . . . .
H69A H 0.9795 0.3231 0.1810 0.194 Uiso 1 1 calc R U . . .
H69B H 0.9629 0.3205 0.1349 0.194 Uiso 1 1 calc R U . . .
C70 C 0.9994(9) 0.3693(5) 0.1529(7) 0.162(5) Uani 1 1 d . . . . .
H70A H 1.0100 0.3749 0.1276 0.194 Uiso 1 1 calc R U . . .
H70B H 0.9637 0.3812 0.1546 0.194 Uiso 1 1 calc R U . . .
C71 C 1.0418(10) 0.3814(5) 0.1829(6) 0.162(5) Uani 1 1 d D U . . .
H71A H 1.0493 0.4064 0.1788 0.194 Uiso 1 1 calc R U . . .
H71B H 1.0769 0.3682 0.1822 0.194 Uiso 1 1 calc R U . . .
C72 C 1.0238(9) 0.3766(5) 0.2235(6) 0.162(5) Uani 1 1 d D U . . .
H72A H 1.0537 0.3851 0.2436 0.242 Uiso 1 1 calc R U . . .
H72B H 0.9895 0.3899 0.2244 0.242 Uiso 1 1 calc R U . . .
H72C H 1.0170 0.3517 0.2278 0.242 Uiso 1 1 calc R U . . .
C73 C 1.0536(5) 0.1691(3) 0.1609(3) 0.054(3) Uani 1 1 d . . . . .
C74 C 1.0602(5) 0.2065(3) 0.1585(3) 0.055(3) Uani 1 1 d . . . . .
C75 C 1.1047(5) 0.2283(3) 0.1561(3) 0.062(3) Uani 1 1 d . . . . .
H75 H 1.1405 0.2185 0.1553 0.075 Uiso 1 1 calc R U . . .
C76 C 1.0987(6) 0.2628(3) 0.1550(3) 0.066(3) Uani 1 1 d . . . . .
C77 C 1.1926(6) 0.2740(4) 0.1486(6) 0.110(5) Uani 1 1 d . U . . .
H77A H 1.1908 0.2587 0.1258 0.131 Uiso 1 1 calc R U . . .
H77B H 1.2074 0.2602 0.1719 0.131 Uiso 1 1 calc R U . . .
C78 C 1.2317(9) 0.3051(5) 0.1451(8) 0.162(8) Uani 1 1 d . U . . .
H78A H 1.2370 0.3173 0.1702 0.195 Uiso 1 1 calc R U . G 14
H78B H 1.2684 0.2950 0.1423 0.195 Uiso 1 1 calc R U . G 14
C81 C 1.0914(5) 0.1124(3) 0.1640(3) 0.057(3) Uani 1 1 d . . . . .
C82 C 1.1378(5) 0.0888(3) 0.1706(3) 0.056(3) Uani 1 1 d . . . . .
C83 C 1.1942(5) 0.0964(3) 0.1792(3) 0.065(3) Uani 1 1 d . . . . .
H83 H 1.2072 0.1199 0.1808 0.078 Uiso 1 1 calc R U . . .
C84 C 1.2305(6) 0.0690(3) 0.1853(4) 0.069(3) Uani 1 1 d . . . . .
C85 C 1.3087(7) 0.1034(4) 0.2003(6) 0.120(6) Uani 1 1 d . U . . .
H85A H 1.2891 0.1176 0.2175 0.144 Uiso 1 1 calc R U . . .
H85B H 1.3047 0.1150 0.1748 0.144 Uiso 1 1 calc R U . . .
C86 C 1.3726(9) 0.0989(6) 0.2182(8) 0.163(8) Uani 1 1 d . U . . .
H86A H 1.3907 0.1222 0.2204 0.195 Uiso 1 1 calc R U . . .
H86B H 1.3754 0.0891 0.2445 0.195 Uiso 1 1 calc R U . . .
C87 C 1.4018(13) 0.0768(8) 0.1959(9) 0.218(11) Uani 1 1 d D U . . .
H87A H 1.3827 0.0539 0.1910 0.262 Uiso 1 1 calc R U . . .
H87B H 1.4408 0.0729 0.2088 0.262 Uiso 1 1 calc R U . . .
C88 C 1.4000(17) 0.0980(9) 0.1578(10) 0.300(18) Uani 1 1 d D U . . .
H88A H 1.4194 0.0849 0.1400 0.450 Uiso 1 1 calc R U . . .
H88B H 1.3609 0.1018 0.1459 0.450 Uiso 1 1 calc R U . . .
H88C H 1.4185 0.1206 0.1636 0.450 Uiso 1 1 calc R U . . .
C89 C 1.0548(6) 0.0595(3) 0.1597(3) 0.060(3) Uani 1 1 d . . . . .
C90 C 1.1175(6) 0.0550(3) 0.1680(3) 0.065(3) Uani 1 1 d . . . . .
C91 C 1.1541(6) 0.0268(3) 0.1731(3) 0.071(4) Uani 1 1 d . . . . .
H91 H 1.1404 0.0035 0.1708 0.085 Uiso 1 1 calc R U . . .
C92 C 1.2096(6) 0.0331(3) 0.1814(3) 0.067(3) Uani 1 1 d . . . . .
C93 C 1.2311(6) -0.0280(3) 0.1843(4) 0.088(4) Uani 1 1 d . U . . .
H93A H 1.2138 -0.0324 0.1572 0.105 Uiso 1 1 calc R U . . .
H93B H 1.2034 -0.0335 0.2012 0.105 Uiso 1 1 calc R U . . .
C94 C 1.2840(7) -0.0500(4) 0.1953(5) 0.108(5) Uani 1 1 d . U . . .
H94A H 1.2980 -0.0468 0.2231 0.130 Uiso 1 1 calc R U . . .
H94B H 1.2740 -0.0749 0.1910 0.130 Uiso 1 1 calc R U . . .
C95 C 1.3285(9) -0.0416(5) 0.1740(7) 0.150(7) Uani 1 1 d . U . . .
H95A H 1.3366 -0.0162 0.1762 0.180 Uiso 1 1 calc R U . . .
H95B H 1.3164 -0.0472 0.1464 0.180 Uiso 1 1 calc R U . . .
C96 C 1.3834(9) -0.0628(5) 0.1899(8) 0.194(11) Uani 1 1 d . U . . .
H96A H 1.4129 -0.0566 0.1751 0.292 Uiso 1 1 calc R U . . .
H96B H 1.3957 -0.0570 0.2172 0.292 Uiso 1 1 calc R U . . .
H96C H 1.3756 -0.0879 0.1874 0.292 Uiso 1 1 calc R U . . .
C97 C 0.9645(6) 0.0359(3) 0.1526(3) 0.061(3) Uani 1 1 d . . . . .
C98 C 0.9268(6) 0.0079(3) 0.1453(3) 0.068(3) Uani 1 1 d . . . . .
C99 C 0.9306(6) -0.0278(3) 0.1394(3) 0.068(4) Uani 1 1 d . . . . .
H99 H 0.9662 -0.0387 0.1420 0.081 Uiso 1 1 calc R U . . .
C100 C 0.8832(7) -0.0472(3) 0.1300(4) 0.075(4) Uani 1 1 d . . . . .
C101 C 0.9368(7) -0.0996(4) 0.1261(6) 0.115(6) Uani 1 1 d . U . . .
H10G H 0.9573 -0.0973 0.1528 0.138 Uiso 1 1 calc R U . . .
H10H H 0.9591 -0.0883 0.1083 0.138 Uiso 1 1 calc R U . . .
C102 C 0.9266(11) -0.1378(5) 0.1157(7) 0.170(8) Uani 1 1 d D U . . .
H10I H 0.8941 -0.1463 0.1268 0.204 Uiso 1 1 calc R U . A 1
H10J H 0.9174 -0.1401 0.0873 0.204 Uiso 1 1 calc R U . A 1
C105 C 0.8796(5) 0.0599(3) 0.1486(3) 0.061(3) Uani 1 1 d . . . . .
C106 C 0.8714(6) 0.0222(3) 0.1423(3) 0.065(3) Uani 1 1 d . . . . .
C107 C 0.8229(6) 0.0027(3) 0.1333(3) 0.067(3) Uani 1 1 d . . . . .
H107 H 0.7870 0.0132 0.1313 0.081 Uiso 1 1 calc R U . . .
C108 C 0.8290(7) -0.0332(3) 0.1270(3) 0.073(4) Uani 1 1 d . . . . .
C109 C 0.7306(7) -0.0414(4) 0.1144(5) 0.094(5) Uani 1 1 d . U . . .
H10E H 0.7252 -0.0218 0.0958 0.113 Uiso 1 1 calc R U . . .
H10F H 0.7250 -0.0324 0.1399 0.113 Uiso 1 1 calc DR U . . .
C110 C 0.6897(10) -0.0691(5) 0.1018(6) 0.135(7) Uani 1 1 d . U . . .
H11E H 0.6517 -0.0587 0.0974 0.162 Uiso 1 1 calc R U . C 6
H11F H 0.6970 -0.0787 0.0770 0.162 Uiso 1 1 calc R U . C 6
C113 C 0.8438(5) 0.1157(3) 0.1524(3) 0.056(3) Uani 1 1 d . . . . .
C114 C 0.7982(5) 0.1398(3) 0.1544(3) 0.055(3) Uani 1 1 d . . . . .
C115 C 0.7422(6) 0.1339(4) 0.1534(4) 0.073(4) Uani 1 1 d . . . . .
H115 H 0.7275 0.1108 0.1530 0.087 Uiso 1 1 calc R U . . .
C116 C 0.7078(5) 0.1630(4) 0.1532(4) 0.082(4) Uani 1 1 d . . . . .
C117 C 0.6246(8) 0.1276(5) 0.1484(8) 0.163(8) Uani 1 1 d . U . . .
H10A H 0.6378 0.1132 0.1715 0.196 Uiso 1 1 calc R U . . .
H10B H 0.6322 0.1149 0.1252 0.196 Uiso 1 1 calc R U . . .
C118 C 0.5574(9) 0.1366(6) 0.1450(10) 0.231(11) Uani 1 1 d D U . . .
H11A H 0.5447 0.1301 0.1694 0.277 Uiso 1 1 calc R U . . .
H11B H 0.5517 0.1620 0.1411 0.277 Uiso 1 1 calc R U . . .
C119 C 0.5199(19) 0.1153(9) 0.1090(13) 0.340(17) Uani 1 1 d D U . . .
H12A H 0.4866 0.1290 0.0975 0.409 Uiso 1 1 calc R U . . .
H12B H 0.5423 0.1096 0.0887 0.409 Uiso 1 1 calc R U . . .
C120 C 0.503(2) 0.0820(9) 0.1292(13) 0.53(3) Uani 1 1 d D U . . .
H12N H 0.4801 0.0670 0.1103 0.790 Uiso 1 1 calc DR U . . .
H12O H 0.5369 0.0693 0.1407 0.790 Uiso 1 1 calc R U . . .
H12P H 0.4816 0.0885 0.1495 0.790 Uiso 1 1 calc R U . . .
C121 C 0.8797(6) 0.1685(3) 0.1562(3) 0.059(3) Uani 1 1 d . . . . .
C122 C 0.8195(5) 0.1720(3) 0.1548(3) 0.059(3) Uani 1 1 d . . . . .
C123 C 0.7852(6) 0.2019(3) 0.1548(3) 0.071(4) Uani 1 1 d . . . . .
H123 H 0.8010 0.2247 0.1562 0.085 Uiso 1 1 calc R U . . .
C124 C 0.7299(6) 0.1975(4) 0.1528(4) 0.076(4) Uani 1 1 d . . . . .
C125 C 0.7104(6) 0.2576(4) 0.1502(5) 0.101(5) Uani 1 1 d . U . . .
H12J H 0.7340 0.2603 0.1298 0.122 Uiso 1 1 calc R U . . .
H12K H 0.7335 0.2633 0.1753 0.122 Uiso 1 1 calc R U . . .
C126 C 0.6592(9) 0.2827(5) 0.1421(6) 0.144(7) Uani 1 1 d . U . . .
H12L H 0.6734 0.3070 0.1452 0.173 Uiso 1 1 calc R U . . .
H12M H 0.6419 0.2798 0.1147 0.173 Uiso 1 1 calc R U . . .
C127 C 0.6166(12) 0.2788(8) 0.1648(8) 0.215(11) Uani 1 1 d . U . . .
H12E H 0.6337 0.2817 0.1922 0.258 Uiso 1 1 calc R U . . .
H12F H 0.6021 0.2546 0.1616 0.258 Uiso 1 1 calc R U . . .
C128 C 0.5707(16) 0.3021(10) 0.1569(11) 0.35(2) Uani 1 1 d . U . . .
H12G H 0.5439 0.2970 0.1743 0.525 Uiso 1 1 calc R U . . .
H12H H 0.5841 0.3262 0.1609 0.525 Uiso 1 1 calc R U . . .
H12I H 0.5523 0.2990 0.1301 0.525 Uiso 1 1 calc R U . . .
C129 C 0.9522(5) 0.1862(3) 0.2486(3) 0.050(3) Uani 1 1 d . . . . .
C130 C 0.8989(5) 0.2041(3) 0.2489(3) 0.055(3) Uani 1 1 d . . . . .
C131 C 0.8863(5) 0.2387(3) 0.2498(3) 0.051(3) Uani 1 1 d . . . . .
H131 H 0.9146 0.2559 0.2499 0.062 Uiso 1 1 calc R U . . .
C132 C 0.8310(6) 0.2484(3) 0.2506(4) 0.070(3) Uani 1 1 d . U . . .
C133 C 0.8501(8) 0.3093(4) 0.2540(5) 0.128(3) Uani 1 1 d D . . . .
H13N H 0.8847 0.3026 0.2715 0.153 Uiso 1 1 calc R U . . .
H13O H 0.8340 0.3300 0.2652 0.153 Uiso 1 1 calc R U . . .
C134 C 0.8648(8) 0.3192(4) 0.2157(5) 0.128(3) Uani 1 1 d D . . . .
H13P H 0.8759 0.2985 0.2017 0.153 Uiso 1 1 calc R U . . .
H13Q H 0.8951 0.3368 0.2184 0.153 Uiso 1 1 calc R U . . .
C135 C 0.8033(8) 0.3359(4) 0.1941(5) 0.128(3) Uani 1 1 d D U . . .
H13G H 0.7715 0.3199 0.1953 0.153 Uiso 1 1 calc R U . . .
H13H H 0.7956 0.3591 0.2044 0.153 Uiso 1 1 calc R U . . .
C136 C 0.8188(8) 0.3380(4) 0.1533(5) 0.128(3) Uani 1 1 d D U . . .
H13I H 0.7871 0.3476 0.1354 0.192 Uiso 1 1 calc R U . . .
H13J H 0.8514 0.3533 0.1538 0.192 Uiso 1 1 calc R U . . .
H13K H 0.8277 0.3146 0.1448 0.192 Uiso 1 1 calc R U . . .
C137 C 0.8854(5) 0.1445(3) 0.2462(3) 0.049(3) Uani 1 1 d . . . . .
C138 C 0.8583(5) 0.1777(3) 0.2486(3) 0.057(3) Uani 1 1 d . . . . .
C139 C 0.8027(5) 0.1863(3) 0.2494(3) 0.062(3) Uani 1 1 d . . . . .
H139 H 0.7747 0.1689 0.2490 0.074 Uiso 1 1 calc R U . . .
C140 C 0.7901(5) 0.2213(3) 0.2508(4) 0.069(3) Uani 1 1 d . . . . .
C141 C 0.6936(5) 0.2092(4) 0.2541(5) 0.085(4) Uani 1 1 d . U . . .
H14C H 0.7036 0.1940 0.2770 0.102 Uiso 1 1 calc R U . . .
H14D H 0.6886 0.1942 0.2308 0.102 Uiso 1 1 calc R U . . .
C142 C 0.6412(7) 0.2280(5) 0.2565(7) 0.137(6) Uani 1 1 d D U . . .
H14G H 0.6334 0.2443 0.2344 0.164 Uiso 1 1 calc R U . B 3
H14H H 0.6465 0.2421 0.2804 0.164 Uiso 1 1 calc R U . B 3
C145 C 0.8865(5) 0.0840(3) 0.2420(3) 0.048(3) Uani 1 1 d . . . . .
C146 C 0.8571(5) 0.0515(3) 0.2362(3) 0.059(3) Uani 1 1 d . . . . .
C147 C 0.7989(5) 0.0439(3) 0.2274(3) 0.061(3) Uani 1 1 d . . . . .
H147 H 0.7716 0.0620 0.2255 0.073 Uiso 1 1 calc R U . . .
C148 C 0.7837(7) 0.0092(4) 0.2215(4) 0.083(4) Uani 1 1 d . . . . .
C149 C 0.6877(7) 0.0234(4) 0.2096(6) 0.120(6) Uani 1 1 d . U . . .
H14E H 0.6912 0.0410 0.1895 0.144 Uiso 1 1 calc R U . . .
H14F H 0.6894 0.0354 0.2347 0.144 Uiso 1 1 calc R U . . .
C150 C 0.6323(8) 0.0024(5) 0.1993(7) 0.173(9) Uani 1 1 d D U . . .
H15C H 0.6289 -0.0062 0.1724 0.208 Uiso 1 1 calc R U . . .
H15D H 0.6334 -0.0181 0.2165 0.208 Uiso 1 1 calc R U . . .
C151 C 0.5826(10) 0.0240(7) 0.2030(11) 0.268(13) Uani 1 1 d D U . . .
H15E H 0.5755 0.0415 0.1820 0.321 Uiso 1 1 calc R U . . .
H15F H 0.5877 0.0362 0.2281 0.321 Uiso 1 1 calc R U . . .
C152 C 0.5325(11) -0.0033(9) 0.1998(12) 0.36(2) Uani 1 1 d . U . . .
H15K H 0.4977 0.0091 0.2020 0.534 Uiso 1 1 calc R U . . .
H15L H 0.5283 -0.0152 0.1748 0.534 Uiso 1 1 calc R U . . .
H15M H 0.5405 -0.0206 0.2206 0.534 Uiso 1 1 calc R U . . .
C153 C 0.9494(6) 0.0431(3) 0.2459(3) 0.061(3) Uani 1 1 d . . . . .
C154 C 0.8966(6) 0.0251(3) 0.2387(3) 0.059(3) Uani 1 1 d . . . . .
C155 C 0.8810(6) -0.0102(3) 0.2334(3) 0.063(3) Uani 1 1 d . . . . .
H155 H 0.9082 -0.0283 0.2354 0.076 Uiso 1 1 calc R U . . .
C156 C 0.8252(6) -0.0172(3) 0.2251(3) 0.067(3) Uani 1 1 d . . . . .
C157 C 0.8441(7) -0.0780(3) 0.2207(4) 0.089(4) Uani 1 1 d . U . . .
H15G H 0.8659 -0.0788 0.2471 0.107 Uiso 1 1 calc R U . . .
H15H H 0.8705 -0.0735 0.2024 0.107 Uiso 1 1 calc R U . . .
C158 C 0.8154(9) -0.1121(4) 0.2114(5) 0.123(6) Uani 1 1 d D U . . .
H15I H 0.8119 -0.1168 0.1834 0.147 Uiso 1 1 calc R U . F 12
H15J H 0.7772 -0.1111 0.2181 0.147 Uiso 1 1 calc R U . F 12
N1 N 0.9525(4) 0.1681(2) 0.0715(2) 0.058(2) Uani 1 1 d . . . . .
N2 N 1.0509(5) 0.1779(2) 0.0712(2) 0.065(3) Uani 1 1 d . . . . .
N3 N 1.0318(4) 0.1162(3) 0.0712(3) 0.064(3) Uani 1 1 d . . . . .
N4 N 1.0452(6) 0.0534(3) 0.0657(2) 0.072(3) Uani 1 1 d D . . . .
N5 N 0.9496(5) 0.0649(2) 0.0668(3) 0.063(3) Uani 1 1 d . . . . .
N6 N 0.8502(5) 0.0559(3) 0.0536(3) 0.072(3) Uani 1 1 d D . . . .
N7 N 0.8688(4) 0.1184(3) 0.0664(2) 0.062(3) Uani 1 1 d . . . . .
N8 N 0.8526(5) 0.1803(3) 0.0645(3) 0.062(3) Uani 1 1 d D . . . .
N9 N 0.9976(4) 0.1606(2) 0.1600(2) 0.053(2) Uani 1 1 d . . . . .
N10 N 1.0966(4) 0.1468(2) 0.1634(2) 0.056(2) Uani 1 1 d . . . . .
N11 N 1.0409(4) 0.0936(2) 0.1578(2) 0.053(2) Uani 1 1 d . . . . .
N12 N 1.0194(5) 0.0319(2) 0.1561(2) 0.056(2) Uani 1 1 d . . . . .
N13 N 0.9365(4) 0.0677(2) 0.1537(2) 0.052(2) Uani 1 1 d . . . . .
N14 N 0.8368(4) 0.0814(3) 0.1483(3) 0.057(2) Uani 1 1 d . . . . .
N15 N 0.8928(4) 0.1341(2) 0.1532(2) 0.052(2) Uani 1 1 d . . . . .
N16 N 0.9155(4) 0.1960(2) 0.1582(2) 0.050(2) Uani 1 1 d . . . . .
N17 N 0.9435(4) 0.0790(2) 0.2478(2) 0.050(2) Uani 1 1 d . . . . .
N18 N 0.8602(4) 0.1144(2) 0.2426(2) 0.054(2) Uani 1 1 d . . . . .
N19 N 0.9439(4) 0.1502(2) 0.2474(2) 0.053(2) Uani 1 1 d . . . . .
N20 N 1.0000 0.2027(3) 0.2500 0.051(3) Uani 1 2 d S T P . .
N21 N 1.0000 0.0254(3) 0.2500 0.058(4) Uani 1 2 d S T P . .
O1 O 0.9028(5) 0.3207(2) 0.0583(3) 0.110(4) Uani 1 1 d . U . . .
O2 O 1.0064(4) 0.3183(2) 0.0556(3) 0.082(3) Uani 1 1 d . . . . .
O3 O 1.2759(4) 0.1459(3) 0.1044(3) 0.110(4) Uani 1 1 d . . . . .
O4 O 1.2749(4) 0.0810(3) 0.0962(3) 0.100(3) Uani 1 1 d . . . . .
O5 O 0.9900(6) -0.0837(3) 0.0295(3) 0.099(3) Uani 1 1 d . . . . .
O6 O 0.8840(5) -0.0817(2) 0.0254(2) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.6258(6) 0.0870(3) 0.0475(6) 0.208(9) Uani 1 1 d . U . . .
O8 O 0.6263(5) 0.1540(3) 0.0500(4) 0.136(5) Uani 1 1 d . . . . .
O9 O 1.0437(4) 0.31301(19) 0.1542(2) 0.074(2) Uani 1 1 d . . . . .
O10 O 1.1391(4) 0.2864(2) 0.1513(3) 0.078(3) Uani 1 1 d . . . . .
O11 O 1.2870(4) 0.0704(3) 0.1966(3) 0.091(3) Uani 1 1 d . . . . .
O12 O 1.2492(4) 0.0077(2) 0.1892(3) 0.083(3) Uani 1 1 d . . . . .
O13 O 0.8823(5) -0.0833(2) 0.1227(3) 0.092(3) Uani 1 1 d . . . . .
O14 O 0.7849(5) -0.0547(2) 0.1169(3) 0.091(3) Uani 1 1 d . . . . .
O15 O 0.6510(4) 0.1612(3) 0.1513(4) 0.120(4) Uani 1 1 d . . . . .
O16 O 0.6905(4) 0.2232(2) 0.1505(3) 0.088(3) Uani 1 1 d . . . . .
O17 O 0.8037(4) -0.0504(2) 0.2180(3) 0.087(3) Uani 1 1 d . . . . .
O18 O 0.7305(4) -0.0020(2) 0.2116(3) 0.084(3) Uani 1 1 d . . . . .
O19 O 0.7370(4) 0.2337(3) 0.2525(3) 0.101(3) Uani 1 1 d . . . . .
O20 O 0.8107(5) 0.2810(3) 0.2516(4) 0.128(3) Uani 1 1 d . U . . .
O200 O 1.1345(4) 0.2277(2) 0.0554(3) 0.086(3) Uiso 1 1 d . . . . .
H200 H 1.1149 0.2130 0.0649 0.129 Uiso 1 1 calc R U . . .
C200 C 1.1363(7) 0.2190(4) 0.0166(4) 0.103(5) Uiso 1 1 d . . . . .
H20A H 1.0984 0.2197 0.0009 0.124 Uiso 1 1 calc R U . . .
H20B H 1.1522 0.1953 0.0147 0.124 Uiso 1 1 calc R U . . .
C201 C 1.1733(9) 0.2461(5) 0.0035(6) 0.153(7) Uiso 1 1 d . . . . .
H20C H 1.1768 0.2418 -0.0235 0.230 Uiso 1 1 calc R U . . .
H20D H 1.1571 0.2693 0.0058 0.230 Uiso 1 1 calc R U . . .
H20E H 1.2105 0.2450 0.0195 0.230 Uiso 1 1 calc R U . . .
O210 O 1.0654(7) -0.0381(4) 0.1701(5) 0.192(6) Uiso 1 1 d D . . . .
H210 H 1.0525 -0.0178 0.1656 0.288 Uiso 1 1 calc DR U . . .
C210 C 1.0782(12) -0.0516(6) 0.1379(8) 0.210(12) Uiso 1 1 d D . . . .
H21C H 1.1063 -0.0372 0.1276 0.252 Uiso 1 1 calc R U . . .
H21D H 1.0445 -0.0541 0.1178 0.252 Uiso 1 1 calc R U . . .
C211 C 1.1042(9) -0.0903(4) 0.1526(6) 0.154(8) Uiso 1 1 d D . . . .
H21E H 1.1153 -0.1029 0.1308 0.231 Uiso 1 1 calc R U . . .
H21F H 1.1369 -0.0871 0.1727 0.231 Uiso 1 1 calc R U . . .
H21G H 1.0757 -0.1039 0.1630 0.231 Uiso 1 1 calc R U . . .
O220 O 0.7816(10) 0.2393(8) 0.0620(7) 0.141(13) Uiso 0.395(16) 1 d D . P . .
H220 H 0.7942(9) 0.2214(6) 0.0650(7) 0.211 Uiso 0.395(16) 1 calc DR U P . .
C220 C 0.7541(18) 0.2420(11) 0.0251(12) 0.129(17) Uiso 0.395(16) 1 d D . P . .
H22E H 0.7489 0.2671 0.0183 0.155 Uiso 0.395(16) 1 calc R U P . .
H22F H 0.7165 0.2313 0.0234 0.155 Uiso 0.395(16) 1 calc R U P . .
C221 C 0.7860(19) 0.2239(13) -0.0042(7) 0.16(2) Uiso 0.395(16) 1 d D . P . .
H22G H 0.7647 0.2265 -0.0303 0.243 Uiso 0.395(16) 1 calc R U P . .
H22H H 0.8229 0.2348 -0.0030 0.243 Uiso 0.395(16) 1 calc DR U P . .
H22I H 0.7906 0.1990 0.0021 0.243 Uiso 0.395(16) 1 calc R U P . .
O230 O 1.0017(9) -0.0514(5) 0.2336(5) 0.069(9) Uiso 0.365(18) 1 d . . P . .
H2C H 1.0297 -0.0522 0.2147 0.104 Uiso 0.365(18) 1 d DR U P . .
H2D H 1.0005 -0.0259 0.2399 0.104 Uiso 0.365(18) 1 d R U P . .
O240 O 0.7753(14) 0.0326(6) -0.0133(7) 0.41(3) Uiso 0.81(2) 1 d D . P . .
H240 H 0.8017 0.0272 0.0044 0.609 Uiso 0.81(2) 1 calc DR U P . .
C240 C 0.7960(15) 0.0361(9) -0.0489(10) 0.217(17) Uiso 0.81(2) 1 d D . P . .
H24D H 0.7723 0.0229 -0.0697 0.261 Uiso 0.81(2) 1 calc R U P . .
H24E H 0.8349 0.0273 -0.0464 0.261 Uiso 0.81(2) 1 calc R U P . .
C241 C 0.794(2) 0.0762(16) -0.0579(16) 0.38(4) Uiso 0.81(2) 1 d . . P . .
H24F H 0.8076 0.0805 -0.0822 0.570 Uiso 0.81(2) 1 calc R U P . .
H24G H 0.7551 0.0845 -0.0601 0.570 Uiso 0.81(2) 1 calc R U P . .
H24H H 0.8174 0.0888 -0.0369 0.570 Uiso 0.81(2) 1 calc R U P . .
O250 O 1.1306(6) -0.0073(3) 0.0792(5) 0.120(8) Uiso 0.70(3) 1 d D . P . .
H2E H 1.1105 0.0155 0.0711 0.181 Uiso 0.70(3) 1 d DR U P . .
H2F H 1.1499 -0.0137 0.0583 0.181 Uiso 0.70(3) 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0015 '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 -0.0030 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -1.1057 1.1357 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.2748 3.9375 '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
C102 C1A C2A 114(3) . .
C102 C1A H1A1 108.8 . .
C2A C1A H1A1 108.8 . .
C102 C1A H1A2 108.8 . .
C2A C1A H1A2 108.8 . .
H1A1 C1A H1A2 107.7 . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C102 C1B C2B 107(2) . .
C102 C1B H1B1 110.3 . .
C2B C1B H1B1 110.3 . .
C102 C1B H1B2 110.3 . .
C2B C1B H1B2 110.3 . .
H1B1 C1B H1B2 108.5 . .
C1B C2B H2B1 109.5 . .
C1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C142 C4A C5A 107.7(17) . .
C142 C4A H4A1 110.2 . .
C5A C4A H4A1 110.2 . .
C142 C4A H4A2 110.2 . .
C5A C4A H4A2 110.2 . .
H4A1 C4A H4A2 108.5 . .
C4A C5A H5A1 109.5 . .
C4A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
C4A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
C142 C4B C5B 109(3) . .
C142 C4B H4B1 109.9 . .
C5B C4B H4B1 109.9 . .
C142 C4B H4B2 109.9 . .
C5B C4B H4B2 109.9 . .
H4B1 C4B H4B2 108.3 . .
C4B C5B H5B1 109.5 . .
C4B C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
C4B C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
C7A C6A C110 119(3) . .
C7A C6A H6A1 107.5 . .
C110 C6A H6A1 107.5 . .
C7A C6A H6A2 107.5 . .
C110 C6A H6A2 107.5 . .
H6A1 C6A H6A2 107.0 . .
C6A C7A H7A1 109.5 . .
C6A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C6A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C7B C6B C110 127(5) . .
C7B C6B H6B1 105.5 . .
C110 C6B H6B1 105.5 . .
C7B C6B H6B2 105.5 . .
C110 C6B H6B2 105.5 . .
H6B1 C6B H6B2 106.1 . .
C6B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C23A C22A C21 103(3) . .
C23A C22A H22A 111.1 . .
C21 C22A H22A 111.1 . .
C23A C22A H22B 111.1 . .
C21 C22A H22B 111.1 . .
H22A C22A H22B 109.1 . .
C22A C23A C24A 109(3) . .
C22A C23A H23A 110.0 . .
C24A C23A H23A 110.0 . .
C22A C23A H23B 110.0 . .
C24A C23A H23B 110.0 . .
H23A C23A H23B 108.4 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23B C22B C21 104(3) . .
C23B C22B C24B 49.0(16) . .
C21 C22B C24B 146(3) . .
C23B C22B H22C 110.9 . .
C21 C22B H22C 110.9 . .
C24B C22B H22C 70.4 . .
C23B C22B H22D 110.9 . .
C21 C22B H22D 110.9 . .
C24B C22B H22D 99.8 . .
H22C C22B H22D 108.9 . .
C24B C23B C22B 82(3) . .
C24B C23B H23C 115.0 . .
C22B C23B H23C 115.0 . .
C24B C23B H23D 115.0 . .
C22B C23B H23D 115.0 . .
H23C C23B H23D 112.0 . .
C23B C24B C22B 49.1(16) . .
C23B C24B H24I 109.5 . .
C22B C24B H24I 158.5 . .
C23B C24B H24J 109.5 . .
C22B C24B H24J 82.1 . .
H24I C24B H24J 109.5 . .
C23B C24B H24K 109.5 . .
C22B C24B H24K 82.1 . .
H24I C24B H24K 109.5 . .
H24J C24B H24K 109.5 . .
C40A C39A C38 108(4) . .
C40A C39A H39A 110.1 . .
C38 C39A H39A 110.1 . .
C40A C39A H39B 110.1 . .
C38 C39A H39B 110.1 . .
H39A C39A H39B 108.4 . .
C39A C40A H40A 109.5 . .
C39A C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
C39A C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
C38 C39B C40B 125(3) . .
C38 C39B H39C 106.1 . .
C40B C39B H39C 106.1 . .
C38 C39B H39D 106.1 . .
C40B C39B H39D 106.1 . .
H39C C39B H39D 106.3 . .
C39B C40B H40D 109.5 . .
C39B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C39B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C9A C8A C158 108.8(18) . .
C9A C8A H8A1 109.9 . .
C158 C8A H8A1 109.9 . .
C9A C8A H8A2 109.9 . .
C158 C8A H8A2 109.9 . .
H8A1 C8A H8A2 108.3 . .
C8A C9A H9A1 109.5 . .
C8A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C8A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C158 C8B C9B 113(3) . .
C158 C8B H8B1 108.9 . .
C9B C8B H8B1 108.9 . .
C158 C8B H8B2 108.9 . .
C9B C8B H8B2 108.9 . .
H8B1 C8B H8B2 107.7 . .
C8B C9B H9B1 109.5 . .
C8B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C8B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C80A C79A C78 99(4) . .
C80A C79A H79A 111.9 . .
C78 C79A H79A 111.9 . .
C80A C79A H79B 111.9 . .
C78 C79A H79B 111.9 . .
H79A C79A H79B 109.6 . .
C79A C80A H80A 109.5 . .
C79A C80A H80B 109.5 . .
H80A C80A H80B 109.5 . .
C79A C80A H80C 109.5 . .
H80A C80A H80C 109.5 . .
H80B C80A H80C 109.5 . .
C78 C79B C80B 107(4) . .
C78 C79B H79C 110.3 . .
C80B C79B H79C 110.3 . .
C78 C79B H79D 110.3 . .
C80B C79B H79D 110.3 . .
H79C C79B H79D 108.6 . .
C79B C80B H80D 109.5 . .
C79B C80B H80E 109.5 . .
H80D C80B H80E 109.5 . .
C79B C80B H80F 109.5 . .
H80D C80B H80F 109.5 . .
H80E C80B H80F 109.5 . .
N3 Tb1 N5 71.6(4) . .
N3 Tb1 N1 71.0(3) . .
N5 Tb1 N1 111.8(3) . .
N3 Tb1 N7 111.0(3) . .
N5 Tb1 N7 72.6(3) . .
N1 Tb1 N7 70.7(3) . .
N3 Tb1 N15 160.2(3) . .
N5 Tb1 N15 128.0(3) . .
N1 Tb1 N15 96.3(3) . .
N7 Tb1 N15 77.2(3) . .
N3 Tb1 N13 127.4(3) . .
N5 Tb1 N13 78.8(3) . .
N1 Tb1 N13 161.5(3) . .
N7 Tb1 N13 99.8(3) . .
N15 Tb1 N13 65.8(3) . .
N3 Tb1 N11 78.4(3) . .
N5 Tb1 N11 97.7(3) . .
N1 Tb1 N11 126.8(3) . .
N7 Tb1 N11 162.5(3) . .
N15 Tb1 N11 98.9(3) . .
N13 Tb1 N11 63.5(3) . .
N3 Tb1 N9 98.2(3) . .
N5 Tb1 N9 161.5(3) . .
N1 Tb1 N9 77.8(3) . .
N7 Tb1 N9 125.8(3) . .
N15 Tb1 N9 63.6(3) . .
N13 Tb1 N9 96.7(3) . .
N11 Tb1 N9 64.6(3) . .
N3 Tb1 Cd1 120.4(2) . .
N5 Tb1 Cd1 125.6(2) . .
N1 Tb1 Cd1 122.4(2) . .
N7 Tb1 Cd1 128.5(2) . .
N15 Tb1 Cd1 53.2(2) . .
N13 Tb1 Cd1 50.90(19) . .
N11 Tb1 Cd1 45.71(19) . .
N9 Tb1 Cd1 45.95(18) . .
N17 Cd1 N19 70.1(3) . .
N17 Cd1 N11 127.0(3) . .
N19 Cd1 N11 162.2(3) . .
N17 Cd1 N9 160.0(3) . .
N19 Cd1 N9 94.9(3) . .
N11 Cd1 N9 69.6(3) . .
N17 Cd1 N17 66.7(4) . 2_755
N19 Cd1 N17 101.6(3) . 2_755
N11 Cd1 N17 83.5(3) . 2_755
N9 Cd1 N17 131.2(3) . 2_755
N17 Cd1 N19 101.1(3) . 2_755
N19 Cd1 N19 65.2(4) . 2_755
N11 Cd1 N19 103.1(3) . 2_755
N9 Cd1 N19 83.3(3) . 2_755
N17 Cd1 N19 63.6(3) 2_755 2_755
N17 Cd1 N13 82.6(3) . .
N19 Cd1 N13 129.1(3) . .
N11 Cd1 N13 64.0(3) . .
N9 Cd1 N13 98.1(3) . .
N17 Cd1 N13 105.8(3) 2_755 .
N19 Cd1 N13 165.1(3) 2_755 .
N17 Cd1 Cd1 53.3(2) . 2_755
N19 Cd1 Cd1 54.1(2) . 2_755
N11 Cd1 Cd1 128.9(2) . 2_755
N9 Cd1 Cd1 128.4(2) . 2_755
N17 Cd1 Cd1 47.51(19) 2_755 2_755
N19 Cd1 Cd1 47.86(18) 2_755 2_755
N13 Cd1 Cd1 133.47(17) . 2_755
N17 Cd1 Tb1 128.6(2) . .
N19 Cd1 Tb1 126.6(2) . .
N11 Cd1 Tb1 49.7(2) . .
N9 Cd1 Tb1 50.2(2) . .
N17 Cd1 Tb1 131.71(19) 2_755 .
N19 Cd1 Tb1 130.26(18) 2_755 .
N13 Cd1 Tb1 48.03(17) . .
Cd1 Cd1 Tb1 177.97(4) 2_755 .
N8 C1 N1 125.5(11) . .
N8 C1 C2 123.8(11) . .
N1 C1 C2 110.6(12) . .
C10 C2 C3 121.7(12) . .
C10 C2 C1 107.2(11) . .
C3 C2 C1 131.1(13) . .
C4 C3 C2 116.0(13) . .
C4 C3 H3 122.0 . .
C2 C3 H3 122.0 . .
O1 C4 C3 124.1(14) . .
O1 C4 C12 115.0(12) . .
C3 C4 C12 120.9(12) . .
O1 C5 C6 114.0(18) . .
O1 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
O1 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C7 C6 C5 111.6(17) . .
C7 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
C7 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C6 C7 C8 131(3) . .
C6 C7 H7A 104.5 . .
C8 C7 H7A 104.5 . .
C6 C7 H7B 104.5 . .
C8 C7 H7B 104.5 . .
H7A C7 H7B 105.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 N1 126.0(10) . .
N2 C9 C10 123.3(11) . .
N1 C9 C10 110.7(11) . .
C2 C10 C11 121.1(11) . .
C2 C10 C9 105.6(11) . .
C11 C10 C9 133.1(12) . .
C12 C11 C10 118.5(12) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 O2 125.3(13) . .
C11 C12 C4 121.7(12) . .
O2 C12 C4 113.0(12) . .
O2 C13 C14 107.7(12) . .
O2 C13 H13L 110.2 . .
C14 C13 H13L 110.2 . .
O2 C13 H13M 110.2 . .
C14 C13 H13M 110.2 . .
H13L C13 H13M 108.5 . .
C13 C14 C15 111.4(12) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 105.0(17) . .
C16 C15 H15A 110.7 . .
C14 C15 H15A 110.7 . .
C16 C15 H15B 110.7 . .
C14 C15 H15B 110.7 . .
H15A C15 H15B 108.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 N3 128.0(12) . .
N2 C17 C18 120.1(12) . .
N3 C17 C18 111.9(10) . .
C19 C18 C26 118.2(13) . .
C19 C18 C17 136.5(13) . .
C26 C18 C17 104.8(11) . .
C18 C19 C20 120.9(14) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 O3 125.6(14) . .
C19 C20 C28 123.6(16) . .
O3 C20 C28 110.6(14) . .
O3 C21 C22B 106.0(19) . .
O3 C21 C22A 114(2) . .
O3 C21 H21A 108.7 . .
C22A C21 H21A 108.7 . .
O3 C21 H21B 108.7 . .
C22A C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N4 C25 N3 121.6(13) . .
N4 C25 C26 128.2(12) . .
N3 C25 C26 110.2(11) . .
C18 C26 C27 118.5(12) . .
C18 C26 C25 106.6(12) . .
C27 C26 C25 134.9(13) . .
C28 C27 C26 121.9(13) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
O4 C28 C27 124.6(15) . .
O4 C28 C20 118.6(15) . .
C27 C28 C20 116.7(15) . .
O4 C29 C30 105.9(15) . .
O4 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
O4 C29 H29B 110.5 . .
C30 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
C31 C30 C29 113.1(19) . .
C31 C30 H30A 109.0 . .
C29 C30 H30A 109.0 . .
C31 C30 H30B 109.0 . .
C29 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C30 C31 C32 119(3) . .
C30 C31 H31A 107.7 . .
C32 C31 H31A 107.7 . .
C30 C31 H31B 107.7 . .
C32 C31 H31B 107.7 . .
H31A C31 H31B 107.1 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N4 C33 N5 127.0(12) . .
N4 C33 C34 123.3(13) . .
N5 C33 C34 109.6(13) . .
C42 C34 C35 121.0(13) . .
C42 C34 C33 107.3(12) . .
C35 C34 C33 131.8(15) . .
C36 C35 C34 117.1(15) . .
C36 C35 H35 121.4 . .
C34 C35 H35 121.4 . .
C35 C36 O5 126.6(16) . .
C35 C36 C44 123.0(14) . .
O5 C36 C44 110.3(14) . .
O5 C37 C38 105.5(16) . .
O5 C37 H37A 110.7 . .
C38 C37 H37A 110.7 . .
O5 C37 H37B 110.7 . .
C38 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C39A C38 C37 119(2) . .
C37 C38 C39B 106.7(19) . .
C39A C38 H38A 107.6 . .
C37 C38 H38A 107.6 . .
C39A C38 H38B 107.6 . .
C37 C38 H38B 107.6 . .
H38A C38 H38B 107.0 . .
N6 C41 N5 127.0(12) . .
N6 C41 C42 121.6(14) . .
N5 C41 C42 111.2(13) . .
C34 C42 C43 121.1(13) . .
C34 C42 C41 105.1(13) . .
C43 C42 C41 133.6(15) . .
C44 C43 C42 118.5(15) . .
C44 C43 H43 120.8 . .
C42 C43 H43 120.8 . .
C43 C44 O6 122.7(16) . .
C43 C44 C36 119.3(13) . .
O6 C44 C36 117.9(13) . .
O6 C45 C46 105.8(12) . .
O6 C45 H45A 110.6 . .
C46 C45 H45A 110.6 . .
O6 C45 H45B 110.6 . .
C46 C45 H45B 110.6 . .
H45A C45 H45B 108.7 . .
C45 C46 C47 110.2(14) . .
C45 C46 H46A 109.6 . .
C47 C46 H46A 109.6 . .
C45 C46 H46B 109.6 . .
C47 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
C46 C47 C48 115.2(16) . .
C46 C47 H47A 108.5 . .
C48 C47 H47A 108.5 . .
C46 C47 H47B 108.5 . .
C48 C47 H47B 108.5 . .
H47A C47 H47B 107.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N6 C49 N7 128.7(12) . .
N6 C49 C50 121.8(12) . .
N7 C49 C50 109.3(11) . .
C51 C50 C58 124.6(14) . .
C51 C50 C49 132.1(13) . .
C58 C50 C49 103.3(13) . .
C52 C51 C50 115.0(15) . .
C52 C51 H51 122.5 . .
C50 C51 H51 122.5 . .
C51 C52 O7 125.2(17) . .
C51 C52 C60 126.6(18) . .
O7 C52 C60 107.8(18) . .
O7 C53 C54 104.7(19) . .
O7 C53 H53A 110.8 . .
C54 C53 H53A 110.8 . .
O7 C53 H53B 110.8 . .
C54 C53 H53B 110.8 . .
H53A C53 H53B 108.9 . .
C55 C54 C53 101.5(17) . .
C55 C54 H54A 111.5 . .
C53 C54 H54A 111.5 . .
C55 C54 H54B 111.5 . .
C53 C54 H54B 111.5 . .
H54A C54 H54B 109.3 . .
C56 C55 C54 106.1(17) . .
C56 C55 H55A 110.5 . .
C54 C55 H55A 110.5 . .
C56 C55 H55B 110.5 . .
C54 C55 H55B 110.5 . .
H55A C55 H55B 108.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N8 C57 N7 129.6(13) . .
N8 C57 C58 121.7(11) . .
N7 C57 C58 108.6(11) . .
C50 C58 C59 115.8(13) . .
C50 C58 C57 108.5(13) . .
C59 C58 C57 135.7(13) . .
C60 C59 C58 122.6(15) . .
C60 C59 H59 118.7 . .
C58 C59 H59 118.7 . .
O8 C60 C59 123.8(15) . .
O8 C60 C52 121.2(16) . .
C59 C60 C52 114.3(18) . .
O8 C61 C62 105.9(14) . .
O8 C61 H61A 110.5 . .
C62 C61 H61A 110.5 . .
O8 C61 H61B 110.5 . .
C62 C61 H61B 110.5 . .
H61A C61 H61B 108.7 . .
C63 C62 C61 110.3(17) . .
C63 C62 H62A 109.6 . .
C61 C62 H62A 109.6 . .
C63 C62 H62B 109.6 . .
C61 C62 H62B 109.6 . .
H62A C62 H62B 108.1 . .
C62 C63 C64 112(2) . .
C62 C63 H63A 109.2 . .
C64 C63 H63A 109.2 . .
C62 C63 H63B 109.2 . .
C64 C63 H63B 109.2 . .
H63A C63 H63B 107.9 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N16 C65 N9 127.8(10) . .
N16 C65 C66 120.7(10) . .
N9 C65 C66 111.5(11) . .
C74 C66 C67 117.7(11) . .
C74 C66 C65 106.7(10) . .
C67 C66 C65 135.5(13) . .
C68 C67 C66 120.4(12) . .
C68 C67 H67 119.8 . .
C66 C67 H67 119.8 . .
O9 C68 C67 125.7(11) . .
O9 C68 C76 114.0(11) . .
C67 C68 C76 120.2(11) . .
O9 C69 C70 107.6(17) . .
O9 C69 H69A 110.2 . .
C70 C69 H69A 110.2 . .
O9 C69 H69B 110.2 . .
C70 C69 H69B 110.2 . .
H69A C69 H69B 108.5 . .
C71 C70 C69 110(2) . .
C71 C70 H70A 109.6 . .
C69 C70 H70A 109.6 . .
C71 C70 H70B 109.6 . .
C69 C70 H70B 109.6 . .
H70A C70 H70B 108.1 . .
C70 C71 C72 111(2) . .
C70 C71 H71A 109.4 . .
C72 C71 H71A 109.4 . .
C70 C71 H71B 109.4 . .
C72 C71 H71B 109.4 . .
H71A C71 H71B 108.0 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N10 C73 N9 126.8(10) . .
N10 C73 C74 122.9(11) . .
N9 C73 C74 110.3(10) . .
C75 C74 C66 120.6(11) . .
C75 C74 C73 134.5(11) . .
C66 C74 C73 104.9(10) . .
C76 C75 C74 121.4(12) . .
C76 C75 H75 119.3 . .
C74 C75 H75 119.3 . .
C75 C76 O10 125.9(12) . .
C75 C76 C68 119.6(12) . .
O10 C76 C68 114.4(10) . .
O10 C77 C78 109.6(13) . .
O10 C77 H77A 109.8 . .
C78 C77 H77A 109.8 . .
O10 C77 H77B 109.8 . .
C78 C77 H77B 109.8 . .
H77A C77 H77B 108.2 . .
C79A C78 C77 123(3) . .
C79B C78 C77 115(3) . .
C79A C78 H78A 106.5 . .
C77 C78 H78A 106.5 . .
C79A C78 H78B 106.5 . .
C77 C78 H78B 106.5 . .
H78A C78 H78B 106.5 . .
N10 C81 N11 126.0(10) . .
N10 C81 C82 123.7(11) . .
N11 C81 C82 110.3(10) . .
C83 C82 C90 122.7(11) . .
C83 C82 C81 128.8(11) . .
C90 C82 C81 108.5(11) . .
C84 C83 C82 117.6(12) . .
C84 C83 H83 121.2 . .
C82 C83 H83 121.2 . .
C83 C84 O11 127.4(12) . .
C83 C84 C92 120.1(13) . .
O11 C84 C92 112.4(11) . .
O11 C85 C86 105.8(14) . .
O11 C85 H85A 110.6 . .
C86 C85 H85A 110.6 . .
O11 C85 H85B 110.6 . .
C86 C85 H85B 110.6 . .
H85A C85 H85B 108.7 . .
C87 C86 C85 113(2) . .
C87 C86 H86A 109.0 . .
C85 C86 H86A 109.0 . .
C87 C86 H86B 109.0 . .
C85 C86 H86B 109.0 . .
H86A C86 H86B 107.8 . .
C86 C87 C88 103(3) . .
C86 C87 H87A 111.2 . .
C88 C87 H87A 111.2 . .
C86 C87 H87B 111.2 . .
C88 C87 H87B 111.2 . .
H87A C87 H87B 109.2 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N11 C89 N12 126.9(12) . .
N11 C89 C90 110.8(11) . .
N12 C89 C90 122.3(11) . .
C82 C90 C91 120.3(13) . .
C82 C90 C89 104.1(11) . .
C91 C90 C89 135.6(12) . .
C92 C91 C90 118.8(12) . .
C92 C91 H91 120.6 . .
C90 C91 H91 120.6 . .
C91 C92 O12 124.0(12) . .
C91 C92 C84 120.4(12) . .
O12 C92 C84 115.5(11) . .
O12 C93 C94 105.4(12) . .
O12 C93 H93A 110.7 . .
C94 C93 H93A 110.7 . .
O12 C93 H93B 110.7 . .
C94 C93 H93B 110.7 . .
H93A C93 H93B 108.8 . .
C95 C94 C93 114.4(14) . .
C95 C94 H94A 108.7 . .
C93 C94 H94A 108.7 . .
C95 C94 H94B 108.7 . .
C93 C94 H94B 108.7 . .
H94A C94 H94B 107.6 . .
C94 C95 C96 111.0(18) . .
C94 C95 H95A 109.4 . .
C96 C95 H95A 109.4 . .
C94 C95 H95B 109.4 . .
C96 C95 H95B 109.4 . .
H95A C95 H95B 108.0 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N12 C97 N13 125.6(11) . .
N12 C97 C98 122.9(12) . .
N13 C97 C98 111.5(12) . .
C99 C98 C97 136.2(14) . .
C99 C98 C106 116.6(13) . .
C97 C98 C106 107.2(11) . .
C100 C99 C98 120.0(13) . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C99 C100 O13 124.6(14) . .
C99 C100 C108 123.4(12) . .
O13 C100 C108 112.0(13) . .
O13 C101 C102 106.5(14) . .
O13 C101 H10G 110.4 . .
C102 C101 H10G 110.4 . .
O13 C101 H10H 110.4 . .
C102 C101 H10H 110.4 . .
H10G C101 H10H 108.6 . .
C1A C102 C101 112(2) . .
C1B C102 C101 128(2) . .
C1A C102 H10I 109.2 . .
C101 C102 H10I 109.2 . .
C1A C102 H10J 109.2 . .
C101 C102 H10J 109.2 . .
H10I C102 H10J 107.9 . .
N14 C105 N13 128.9(11) . .
N14 C105 C106 121.5(11) . .
N13 C105 C106 109.6(11) . .
C107 C106 C98 124.0(12) . .
C107 C106 C105 130.8(13) . .
C98 C106 C105 105.1(11) . .
C106 C107 C108 117.2(13) . .
C106 C107 H107 121.4 . .
C108 C107 H107 121.4 . .
O14 C108 C107 122.7(14) . .
O14 C108 C100 118.4(12) . .
C107 C108 C100 118.9(13) . .
O14 C109 C110 109.7(15) . .
O14 C109 H10E 109.7 . .
C110 C109 H10E 109.7 . .
O14 C109 H10F 109.7 . .
C110 C109 H10F 109.7 . .
H10E C109 H10F 108.2 . .
C6A C110 C109 113.2(18) . .
C109 C110 C6B 113(2) . .
C6A C110 H11E 108.9 . .
C109 C110 H11E 108.9 . .
C6A C110 H11F 108.9 . .
C109 C110 H11F 108.9 . .
H11E C110 H11F 107.7 . .
N14 C113 N15 127.0(11) . .
N14 C113 C114 123.3(11) . .
N15 C113 C114 109.7(10) . .
C122 C114 C115 122.2(12) . .
C122 C114 C113 106.9(11) . .
C115 C114 C113 130.8(11) . .
C114 C115 C116 117.2(12) . .
C114 C115 H115 121.4 . .
C116 C115 H115 121.4 . .
O15 C116 C115 123.9(13) . .
O15 C116 C124 115.0(13) . .
C115 C116 C124 121.0(12) . .
O15 C117 C118 103.9(15) . .
O15 C117 H10A 111.0 . .
C118 C117 H10A 111.0 . .
O15 C117 H10B 111.0 . .
C118 C117 H10B 111.0 . .
H10A C117 H10B 109.0 . .
C119 C118 C117 112(3) . .
C119 C118 H11A 109.3 . .
C117 C118 H11A 109.3 . .
C119 C118 H11B 109.3 . .
C117 C118 H11B 109.3 . .
H11A C118 H11B 108.0 . .
C120 C119 C118 102(3) . .
C120 C119 H12A 111.4 . .
C118 C119 H12A 111.4 . .
C120 C119 H12B 111.4 . .
C118 C119 H12B 111.4 . .
H12A C119 H12B 109.2 . .
C119 C120 H12N 109.5 . .
C119 C120 H12O 109.5 . .
H12N C120 H12O 109.5 . .
C119 C120 H12P 109.5 . .
H12N C120 H12P 109.5 . .
H12O C120 H12P 109.5 . .
N16 C121 N15 126.7(11) . .
N16 C121 C122 123.9(10) . .
N15 C121 C122 109.3(11) . .
C114 C122 C123 121.4(12) . .
C114 C122 C121 107.3(11) . .
C123 C122 C121 131.3(12) . .
C124 C123 C122 118.8(12) . .
C124 C123 H123 120.6 . .
C122 C123 H123 120.6 . .
C123 C124 O16 126.6(13) . .
C123 C124 C116 119.4(13) . .
O16 C124 C116 114.0(12) . .
O16 C125 C126 108.3(14) . .
O16 C125 H12J 110.0 . .
C126 C125 H12J 110.0 . .
O16 C125 H12K 110.0 . .
C126 C125 H12K 110.0 . .
H12J C125 H12K 108.4 . .
C127 C126 C125 118(2) . .
C127 C126 H12L 107.8 . .
C125 C126 H12L 107.8 . .
C127 C126 H12M 107.8 . .
C125 C126 H12M 107.8 . .
H12L C126 H12M 107.2 . .
C126 C127 C128 117(3) . .
C126 C127 H12E 108.2 . .
C128 C127 H12E 108.2 . .
C126 C127 H12F 108.2 . .
C128 C127 H12F 108.2 . .
H12E C127 H12F 107.3 . .
C127 C128 H12G 109.5 . .
C127 C128 H12H 109.5 . .
H12G C128 H12H 109.5 . .
C127 C128 H12I 109.5 . .
H12G C128 H12I 109.5 . .
H12H C128 H12I 109.5 . .
N20 C129 N19 126.7(11) . .
N20 C129 C130 123.4(10) . .
N19 C129 C130 109.8(10) . .
C131 C130 C138 122.5(11) . .
C131 C130 C129 131.1(11) . .
C138 C130 C129 106.3(10) . .
C130 C131 C132 118.8(11) . .
C130 C131 H131 120.6 . .
C132 C131 H131 120.6 . .
O20 C132 C131 127.3(12) . .
O20 C132 C140 114.5(12) . .
C131 C132 C140 118.2(11) . .
O20 C133 C134 113.0(15) . .
O20 C133 H13N 109.0 . .
C134 C133 H13N 109.0 . .
O20 C133 H13O 109.0 . .
C134 C133 H13O 109.0 . .
H13N C133 H13O 107.8 . .
C133 C134 C135 100.3(15) . .
C133 C134 H13P 111.7 . .
C135 C134 H13P 111.7 . .
C133 C134 H13Q 111.7 . .
C135 C134 H13Q 111.7 . .
H13P C134 H13Q 109.5 . .
C136 C135 C134 96.2(14) . .
C136 C135 H13G 112.5 . .
C134 C135 H13G 112.5 . .
C136 C135 H13H 112.5 . .
C134 C135 H13H 112.5 . .
H13G C135 H13H 110.0 . .
C135 C136 H13I 109.5 . .
C135 C136 H13J 109.5 . .
H13I C136 H13J 109.5 . .
C135 C136 H13K 109.5 . .
H13I C136 H13K 109.5 . .
H13J C136 H13K 109.5 . .
N18 C137 N19 126.0(10) . .
N18 C137 C138 125.2(11) . .
N19 C137 C138 108.8(10) . .
C139 C138 C130 120.4(10) . .
C139 C138 C137 131.6(12) . .
C130 C138 C137 108.0(10) . .
C140 C139 C138 117.1(11) . .
C140 C139 H139 121.5 . .
C138 C139 H139 121.5 . .
C139 C140 O19 123.3(12) . .
C139 C140 C132 123.0(12) . .
O19 C140 C132 113.7(11) . .
O19 C141 C142 109.4(12) . .
O19 C141 H14C 109.8 . .
C142 C141 H14C 109.8 . .
O19 C141 H14D 109.8 . .
C142 C141 H14D 109.8 . .
H14C C141 H14D 108.2 . .
C141 C142 C4B 110(2) . .
C141 C142 C4A 114.3(16) . .
C141 C142 H14G 108.7 . .
C4A C142 H14G 108.7 . .
C141 C142 H14H 108.7 . .
C4A C142 H14H 108.7 . .
H14G C142 H14H 107.6 . .
N18 C145 N17 126.3(10) . .
N18 C145 C146 122.3(11) . .
N17 C145 C146 111.4(10) . .
C154 C146 C147 121.0(11) . .
C154 C146 C145 107.5(11) . .
C147 C146 C145 131.4(11) . .
C148 C147 C146 117.2(12) . .
C148 C147 H147 121.4 . .
C146 C147 H147 121.4 . .
O18 C148 C147 124.3(14) . .
O18 C148 C156 115.5(13) . .
C147 C148 C156 120.2(14) . .
O18 C149 C150 104.9(13) . .
O18 C149 H14E 110.8 . .
C150 C149 H14E 110.8 . .
O18 C149 H14F 110.8 . .
C150 C149 H14F 110.8 . .
H14E C149 H14F 108.8 . .
C151 C150 C149 112.2(17) . .
C151 C150 H15C 109.2 . .
C149 C150 H15C 109.2 . .
C151 C150 H15D 109.2 . .
C149 C150 H15D 109.2 . .
H15C C150 H15D 107.9 . .
C150 C151 C152 105(2) . .
C150 C151 H15E 110.8 . .
C152 C151 H15E 110.8 . .
C150 C151 H15F 110.8 . .
C152 C151 H15F 110.8 . .
H15E C151 H15F 108.9 . .
C151 C152 H15K 109.5 . .
C151 C152 H15L 109.5 . .
H15K C152 H15L 109.5 . .
C151 C152 H15M 109.5 . .
H15K C152 H15M 109.5 . .
H15L C152 H15M 109.5 . .
N17 C153 N21 125.2(12) . .
N17 C153 C154 112.8(11) . .
N21 C153 C154 122.0(11) . .
C146 C154 C155 121.6(12) . .
C146 C154 C153 104.4(11) . .
C155 C154 C153 134.0(12) . .
C156 C155 C154 117.0(12) . .
C156 C155 H155 121.5 . .
C154 C155 H155 121.5 . .
C155 C156 O17 123.6(13) . .
C155 C156 C148 122.9(12) . .
O17 C156 C148 113.5(13) . .
O17 C157 C158 109.9(14) . .
O17 C157 H15G 109.7 . .
C158 C157 H15G 109.7 . .
O17 C157 H15H 109.7 . .
C158 C157 H15H 109.7 . .
H15G C157 H15H 108.2 . .
C157 C158 C8B 113(2) . .
C157 C158 C8A 110.0(18) . .
C157 C158 H15I 109.7 . .
C8A C158 H15I 109.7 . .
C157 C158 H15J 109.7 . .
C8A C158 H15J 109.7 . .
H15I C158 H15J 108.2 . .
C9 N1 C1 105.7(10) . .
C9 N1 Tb1 123.7(7) . .
C1 N1 Tb1 123.8(8) . .
C17 N2 C9 123.3(11) . .
C17 N3 C25 106.2(11) . .
C17 N3 Tb1 119.3(8) . .
C25 N3 Tb1 120.2(8) . .
C33 N4 C25 126.9(11) . .
C33 N5 C41 106.6(11) . .
C33 N5 Tb1 124.0(9) . .
C41 N5 Tb1 125.3(8) . .
C41 N6 C49 123.9(12) . .
C57 N7 C49 110.0(11) . .
C57 N7 Tb1 122.1(8) . .
C49 N7 Tb1 121.3(8) . .
C57 N8 C1 122.6(11) . .
C65 N9 C73 106.4(9) . .
C65 N9 Cd1 122.5(7) . .
C73 N9 Cd1 112.4(7) . .
C65 N9 Tb1 116.0(7) . .
C73 N9 Tb1 114.9(7) . .
Cd1 N9 Tb1 83.8(3) . .
C81 N10 C73 124.1(10) . .
C89 N11 C81 106.3(10) . .
C89 N11 Cd1 115.9(7) . .
C81 N11 Cd1 107.5(6) . .
C89 N11 Tb1 120.2(7) . .
C81 N11 Tb1 120.5(6) . .
Cd1 N11 Tb1 84.6(3) . .
C97 N12 C89 122.1(10) . .
C105 N13 C97 106.6(10) . .
C105 N13 Tb1 111.6(7) . .
C97 N13 Tb1 117.0(7) . .
C105 N13 Cd1 123.3(7) . .
C97 N13 Cd1 115.8(7) . .
Tb1 N13 Cd1 81.1(2) . .
C105 N14 C113 121.8(11) . .
C121 N15 C113 106.5(10) . .
C121 N15 Tb1 120.3(7) . .
C113 N15 Tb1 117.5(6) . .
C65 N16 C121 121.2(9) . .
C145 N17 C153 103.9(9) . .
C145 N17 Cd1 110.5(6) . .
C153 N17 Cd1 117.9(7) . .
C145 N17 Cd1 125.2(7) . 2_755
C153 N17 Cd1 118.8(7) . 2_755
Cd1 N17 Cd1 79.2(3) . 2_755
C137 N18 C145 124.0(10) . .
C129 N19 C137 106.9(9) . .
C129 N19 Cd1 121.7(7) . .
C137 N19 Cd1 114.0(6) . .
C129 N19 Cd1 115.7(6) . 2_755
C137 N19 Cd1 118.9(6) . 2_755
Cd1 N19 Cd1 78.0(3) . 2_755
C129 N20 C129 122.7(14) . 2_755
C153 N21 C153 121.5(14) . 2_755
C5 O1 C4 120.6(13) . .
C12 O2 C13 117.7(10) . .
C20 O3 C21 117.4(11) . .
C28 O4 C29 115.9(13) . .
C37 O5 C36 117.3(13) . .
C44 O6 C45 118.2(12) . .
C52 O7 C53 114.5(16) . .
C60 O8 C61 117.9(13) . .
C68 O9 C69 115.9(12) . .
C76 O10 C77 118.5(10) . .
C85 O11 C84 114.6(11) . .
C92 O12 C93 117.6(10) . .
C100 O13 C101 114.8(11) . .
C108 O14 C109 119.2(11) . .
C116 O15 C117 118.7(13) . .
C124 O16 C125 116.0(11) . .
C156 O17 C157 115.6(11) . .
C148 O18 C149 117.1(11) . .
C140 O19 C141 118.6(10) . .
C132 O20 C133 117.4(13) . .
C200 O200 H200 109.5 . .
O200 C200 C201 104.4(13) . .
O200 C200 H20A 110.9 . .
C201 C200 H20A 110.9 . .
O200 C200 H20B 110.9 . .
C201 C200 H20B 110.9 . .
H20A C200 H20B 108.9 . .
C200 C201 H20C 109.5 . .
C200 C201 H20D 109.5 . .
H20C C201 H20D 109.5 . .
C200 C201 H20E 109.5 . .
H20C C201 H20E 109.5 . .
H20D C201 H20E 109.5 . .
C210 O210 H210 109.5 . .
O210 C210 C211 102.2(17) . .
O210 C210 H21C 111.3 . .
C211 C210 H21C 111.3 . .
O210 C210 H21D 111.3 . .
C211 C210 H21D 111.3 . .
H21C C210 H21D 109.2 . .
C210 C211 H21E 109.5 . .
C210 C211 H21F 109.5 . .
H21E C211 H21F 109.5 . .
C210 C211 H21G 109.5 . .
H21E C211 H21G 109.5 . .
H21F C211 H21G 109.5 . .
C220 O220 H220 109.5 . .
O220 C220 C221 112(3) . .
O220 C220 H22E 109.1 . .
C221 C220 H22E 109.1 . .
O220 C220 H22F 109.1 . .
C221 C220 H22F 109.1 . .
H22E C220 H22F 107.9 . .
C220 C221 H22G 109.5 . .
C220 C221 H22H 109.5 . .
H22G C221 H22H 109.5 . .
C220 C221 H22I 109.5 . .
H22G C221 H22I 109.5 . .
H22H C221 H22I 109.5 . .
O230 O230 H2C 143.3 2_755 .
O230 O230 H2D 76.9 2_755 .
H2C O230 H2D 102.8 . .
C240 O240 H240 109.5 . .
O240 C240 C241 105(3) . .
O240 C240 H24D 110.7 . .
C241 C240 H24D 110.7 . .
O240 C240 H24E 110.7 . .
C241 C240 H24E 110.7 . .
H24D C240 H24E 108.8 . .
C240 C241 H24F 109.5 . .
C240 C241 H24G 109.5 . .
H24F C241 H24G 109.5 . .
C240 C241 H24H 109.5 . .
H24F C241 H24H 109.5 . .
H24G C241 H24H 109.5 . .
H2E O250 H2F 105.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C102 1.36(4) .
C1A C2A 1.68(4) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C1B C102 1.503(19) .
C1B C2B 1.552(19) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C4A C142 1.533(18) .
C4A C5A 1.549(19) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
C4B C142 1.52(5) .
C4B C5B 1.64(6) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
C6A C7A 1.43(4) .
C6A C110 1.46(3) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C6B C7B 1.54(2) .
C6B C110 1.59(7) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C22A C23A 1.52(2) .
C22A C21 1.582(19) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C24A 1.53(2) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C22B C23B 1.53(2) .
C22B C21 1.537(18) .
C22B C24B 2.00(6) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23B C24B 1.524(19) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24I 0.9800 .
C24B H24J 0.9800 .
C24B H24K 0.9800 .
C39A C40A 1.28(5) .
C39A C38 1.31(4) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C39B C38 1.63(4) .
C39B C40B 1.70(5) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C8A C9A 1.522(19) .
C8A C158 1.541(18) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C8B C158 1.52(4) .
C8B C9B 1.63(6) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C79A C80A 1.19(6) .
C79A C78 1.25(5) .
C79A H79A 0.9900 .
C79A H79B 0.9900 .
C80A H80A 0.9800 .
C80A H80B 0.9800 .
C80A H80C 0.9800 .
C79B C78 1.50(5) .
C79B C80B 1.67(9) .
C79B H79C 0.9900 .
C79B H79D 0.9900 .
C80B H80D 0.9800 .
C80B H80E 0.9800 .
C80B H80F 0.9800 .
Tb1 N3 2.370(10) .
Tb1 N5 2.383(10) .
Tb1 N1 2.386(9) .
Tb1 N7 2.390(10) .
Tb1 N15 2.530(9) .
Tb1 N13 2.536(8) .
Tb1 N11 2.583(9) .
Tb1 N9 2.605(9) .
Tb1 Cd1 3.3698(9) .
Cd1 N17 2.361(9) .
Cd1 N19 2.384(8) .
Cd1 N11 2.423(9) .
Cd1 N9 2.436(8) .
Cd1 N17 2.566(8) 2_755
Cd1 N19 2.604(9) 2_755
Cd1 N13 2.647(9) .
Cd1 Cd1 3.1447(14) 2_755
C1 N8 1.361(15) .
C1 N1 1.380(14) .
C1 C2 1.435(16) .
C2 C10 1.370(16) .
C2 C3 1.401(16) .
C3 C4 1.390(17) .
C3 H3 0.9500 .
C4 O1 1.374(14) .
C4 C12 1.415(18) .
C5 O1 1.31(2) .
C5 C6 1.57(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.504(17) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.65(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N2 1.339(14) .
C9 N1 1.368(14) .
C9 C10 1.463(15) .
C10 C11 1.391(15) .
C11 C12 1.324(15) .
C11 H11 0.9500 .
C12 O2 1.358(14) .
C13 O2 1.428(17) .
C13 C14 1.499(17) .
C13 H13L 0.9900 .
C13 H13M 0.9900 .
C14 C15 1.57(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.42(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N2 1.324(14) .
C17 N3 1.350(14) .
C17 C18 1.484(17) .
C18 C19 1.334(17) .
C18 C26 1.407(17) .
C19 C20 1.368(19) .
C19 H19 0.9500 .
C20 O3 1.368(17) .
C20 C28 1.39(2) .
C21 O3 1.447(15) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C25 N4 1.383(15) .
C25 N3 1.407(14) .
C25 C26 1.461(17) .
C26 C27 1.456(18) .
C27 C28 1.305(18) .
C27 H27 0.9500 .
C28 O4 1.295(16) .
C29 O4 1.430(17) .
C29 C30 1.53(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.52(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.592(18) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N4 1.290(16) .
C33 N5 1.351(16) .
C33 C34 1.445(17) .
C34 C42 1.371(18) .
C34 C35 1.384(17) .
C35 C36 1.355(19) .
C35 H35 0.9500 .
C36 O5 1.403(16) .
C36 C44 1.42(2) .
C37 O5 1.386(19) .
C37 C38 1.51(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C41 N6 1.318(16) .
C41 N5 1.362(16) .
C41 C42 1.435(16) .
C42 C43 1.410(17) .
C43 C44 1.342(17) .
C43 H43 0.9500 .
C44 O6 1.372(14) .
C45 O6 1.450(16) .
C45 C46 1.500(17) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.51(2) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.62(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 N6 1.354(15) .
C49 N7 1.375(14) .
C49 C50 1.497(18) .
C50 C51 1.364(19) .
C50 C58 1.420(17) .
C51 C52 1.36(2) .
C51 H51 0.9500 .
C52 O7 1.39(2) .
C52 C60 1.44(2) .
C53 O7 1.39(2) .
C53 C54 1.66(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.578(18) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.564(19) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 N8 1.306(15) .
C57 N7 1.345(14) .
C57 C58 1.462(17) .
C58 C59 1.450(19) .
C59 C60 1.37(2) .
C59 H59 0.9500 .
C60 O8 1.32(2) .
C61 O8 1.387(17) .
C61 C62 1.58(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.48(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.58(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 N16 1.320(13) .
C65 N9 1.349(13) .
C65 C66 1.424(15) .
C66 C74 1.410(16) .
C66 C67 1.417(15) .
C67 C68 1.345(16) .
C67 H67 0.9500 .
C68 O9 1.344(12) .
C68 C76 1.437(17) .
C69 O9 1.41(2) .
C69 C70 1.56(3) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.42(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.569(17) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 N10 1.338(14) .
C73 N9 1.388(14) .
C73 C74 1.444(15) .
C74 C75 1.375(15) .
C75 C76 1.327(15) .
C75 H75 0.9500 .
C76 O10 1.352(14) .
C77 O10 1.396(15) .
C77 C78 1.53(2) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C81 N10 1.323(13) .
C81 N11 1.404(14) .
C81 C82 1.429(15) .
C82 C83 1.379(16) .
C82 C90 1.381(15) .
C83 C84 1.361(16) .
C83 H83 0.9500 .
C84 O11 1.363(15) .
C84 C92 1.461(17) .
C85 O11 1.362(17) .
C85 C86 1.58(2) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.42(3) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.560(19) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 N11 1.349(13) .
C89 N12 1.351(15) .
C89 C90 1.507(17) .
C90 C91 1.388(16) .
C91 C92 1.348(17) .
C91 H91 0.9500 .
C92 O12 1.361(13) .
C93 O12 1.434(14) .
C93 C94 1.528(19) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.45(2) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.58(2) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 N12 1.324(15) .
C97 N13 1.395(15) .
C97 C98 1.401(17) .
C98 C99 1.387(15) .
C98 C106 1.436(17) .
C99 C100 1.361(18) .
C99 H99 0.9500 .
C100 O13 1.405(14) .
C100 C108 1.406(18) .
C101 O13 1.445(17) .
C101 C102 1.52(2) .
C101 H10G 0.9900 .
C101 H10H 0.9900 .
C102 H10I 0.9900 .
C102 H10J 0.9900 .
C105 N14 1.320(15) .
C105 N13 1.392(14) .
C105 C106 1.467(16) .
C106 C107 1.384(16) .
C107 C108 1.402(16) .
C107 H107 0.9500 .
C108 O14 1.349(15) .
C109 O14 1.399(17) .
C109 C110 1.47(2) .
C109 H10E 0.9900 .
C109 H10F 0.9900 .
C110 H11E 0.9900 .
C110 H11F 0.9900 .
C113 N14 1.329(13) .
C113 N15 1.373(14) .
C113 C114 1.448(16) .
C114 C122 1.333(15) .
C114 C115 1.370(16) .
C115 C116 1.390(18) .
C115 H115 0.9500 .
C116 O15 1.368(15) .
C116 C124 1.425(18) .
C117 O15 1.433(19) .
C117 C118 1.65(3) .
C117 H10A 0.9900 .
C117 H10B 0.9900 .
C118 C119 1.65(4) .
C118 H11A 0.9900 .
C118 H11B 0.9900 .
C119 C120 1.547(19) .
C119 H12A 0.9900 .
C119 H12B 0.9900 .
C120 H12N 0.9800 .
C120 H12O 0.9800 .
C120 H12P 0.9800 .
C121 N16 1.358(14) .
C121 N15 1.360(13) .
C121 C122 1.456(17) .
C122 C123 1.413(16) .
C123 C124 1.338(17) .
C123 H123 0.9500 .
C124 O16 1.364(15) .
C125 O16 1.402(16) .
C125 C126 1.56(2) .
C125 H12J 0.9900 .
C125 H12K 0.9900 .
C126 C127 1.41(3) .
C126 H12L 0.9900 .
C126 H12M 0.9900 .
C127 C128 1.41(3) .
C127 H12E 0.9900 .
C127 H12F 0.9900 .
C128 H12G 0.9800 .
C128 H12H 0.9800 .
C128 H12I 0.9800 .
C129 N20 1.311(12) .
C129 N19 1.391(13) .
C129 C130 1.460(15) .
C130 C131 1.358(14) .
C130 C138 1.410(15) .
C131 C132 1.395(16) .
C131 H131 0.9500 .
C132 O20 1.339(15) .
C132 C140 1.434(17) .
C133 O20 1.436(18) .
C133 C134 1.494(16) .
C133 H13N 0.9900 .
C133 H13O 0.9900 .
C134 C135 1.68(2) .
C134 H13P 0.9900 .
C134 H13Q 0.9900 .
C135 C136 1.543(16) .
C135 H13G 0.9900 .
C135 H13H 0.9900 .
C136 H13I 0.9800 .
C136 H13J 0.9800 .
C136 H13K 0.9800 .
C137 N18 1.297(13) .
C137 N19 1.428(14) .
C137 C138 1.438(14) .
C138 C139 1.390(15) .
C139 C140 1.376(15) .
C139 H139 0.9500 .
C140 O19 1.379(14) .
C141 O19 1.416(15) .
C141 C142 1.472(19) .
C141 H14C 0.9900 .
C141 H14D 0.9900 .
C142 H14G 0.9900 .
C142 H14H 0.9900 .
C145 N18 1.327(13) .
C145 N17 1.376(13) .
C145 C146 1.429(15) .
C146 C154 1.383(16) .
C146 C147 1.422(16) .
C147 C148 1.383(17) .
C147 H147 0.9500 .
C148 O18 1.348(16) .
C148 C156 1.416(18) .
C149 O18 1.413(17) .
C149 C150 1.55(2) .
C149 H14E 0.9900 .
C149 H14F 0.9900 .
C150 C151 1.481(17) .
C150 H15C 0.9900 .
C150 H15D 0.9900 .
C151 C152 1.59(4) .
C151 H15E 0.9900 .
C151 H15F 0.9900 .
C152 H15K 0.9800 .
C152 H15L 0.9800 .
C152 H15M 0.9800 .
C153 N17 1.381(13) .
C153 N21 1.385(13) .
C153 C154 1.439(16) .
C154 C155 1.406(15) .
C155 C156 1.360(17) .
C155 H155 0.9500 .
C156 O17 1.379(14) .
C157 O17 1.432(16) .
C157 C158 1.490(18) .
C157 H15G 0.9900 .
C157 H15H 0.9900 .
C158 H15I 0.9900 .
C158 H15J 0.9900 .
N17 Cd1 2.566(8) 2_755
N19 Cd1 2.604(9) 2_755
N20 C129 1.311(12) 2_755
N21 C153 1.385(13) 2_755
O200 C200 1.412(16) .
O200 H200 0.8400 .
C200 C201 1.49(2) .
C200 H20A 0.9900 .
C200 H20B 0.9900 .
C201 H20C 0.9800 .
C201 H20D 0.9800 .
C201 H20E 0.9800 .
O210 C210 1.33(3) .
O210 H210 0.8400 .
C210 C211 1.657(17) .
C210 H21C 0.9900 .
C210 H21D 0.9900 .
C211 H21E 0.9800 .
C211 H21F 0.9800 .
C211 H21G 0.9800 .
O220 C220 1.36(4) .
O220 H220 0.75(4) .
C220 C221 1.55(2) .
C220 H22E 0.9900 .
C220 H22F 0.9900 .
C221 H22G 0.9800 .
C221 H22H 0.9800 .
C221 H22I 0.9800 .
O230 O230 1.17(3) 2_755
O230 H2C 1.0226 .
O230 H2D 0.9999 .
O240 C240 1.432(19) .
O240 H240 0.8400 .
C240 C241 1.56(5) .
C240 H24D 0.9900 .
C240 H24E 0.9900 .
C241 H24F 0.9800 .
C241 H24G 0.9800 .
C241 H24H 0.9800 .
O250 H2E 1.0172 .
O250 H2F 0.9630 .
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_4
C21 C22A C23A C24A 174(4) .
C21 C22B C23B C24B 156(3) .
N8 C1 C2 C10 -174.1(10) .
N1 C1 C2 C10 4.1(12) .
N8 C1 C2 C3 6.0(19) .
N1 C1 C2 C3 -175.8(11) .
C10 C2 C3 C4 -0.6(17) .
C1 C2 C3 C4 179.3(12) .
C2 C3 C4 O1 -175.8(12) .
C2 C3 C4 C12 1.6(18) .
O1 C5 C6 C7 -26(3) .
C5 C6 C7 C8 167(4) .
C3 C2 C10 C11 0.1(17) .
C1 C2 C10 C11 -179.8(9) .
C3 C2 C10 C9 177.1(10) .
C1 C2 C10 C9 -2.8(12) .
N2 C9 C10 C2 -178.3(10) .
N1 C9 C10 C2 0.7(12) .
N2 C9 C10 C11 -1.8(19) .
N1 C9 C10 C11 177.1(11) .
C2 C10 C11 C12 -0.6(16) .
C9 C10 C11 C12 -176.6(11) .
C10 C11 C12 O2 179.2(11) .
C10 C11 C12 C4 1.6(17) .
O1 C4 C12 C11 175.5(11) .
C3 C4 C12 C11 -2(2) .
O1 C4 C12 O2 -2.4(17) .
C3 C4 C12 O2 179.9(11) .
O2 C13 C14 C15 -69.8(18) .
C13 C14 C15 C16 177(2) .
N2 C17 C18 C19 14(2) .
N3 C17 C18 C19 -167.6(14) .
N2 C17 C18 C26 -174.8(10) .
N3 C17 C18 C26 3.7(13) .
C26 C18 C19 C20 1.6(19) .
C17 C18 C19 C20 172.1(13) .
C18 C19 C20 O3 -175.5(13) .
C18 C19 C20 C28 1(2) .
C23B C22B C21 O3 73(3) .
C24B C22B C21 O3 107(5) .
C23A C22A C21 O3 -62(5) .
C19 C18 C26 C27 -4.9(17) .
C17 C18 C26 C27 -178.2(10) .
C19 C18 C26 C25 172.4(11) .
C17 C18 C26 C25 -0.9(12) .
N4 C25 C26 C18 177.3(10) .
N3 C25 C26 C18 -2.1(12) .
N4 C25 C26 C27 -6(2) .
N3 C25 C26 C27 174.6(13) .
C18 C26 C27 C28 6.5(19) .
C25 C26 C27 C28 -169.8(14) .
C26 C27 C28 O4 175.9(12) .
C26 C27 C28 C20 -4(2) .
C19 C20 C28 O4 -179.3(14) .
O3 C20 C28 O4 -2.7(19) .
C19 C20 C28 C27 1(2) .
O3 C20 C28 C27 177.4(13) .
O4 C29 C30 C31 -67(2) .
C29 C30 C31 C32 -59(3) .
N4 C33 C34 C42 -177.7(11) .
N5 C33 C34 C42 3.4(13) .
N4 C33 C34 C35 4(2) .
N5 C33 C34 C35 -175.3(12) .
C42 C34 C35 C36 -0.4(18) .
C33 C34 C35 C36 178.1(12) .
C34 C35 C36 O5 -179.1(12) .
C34 C35 C36 C44 0(2) .
C40A C39A C38 C37 173(4) .
O5 C37 C38 C39A -68(3) .
O5 C37 C38 C39B -167(2) .
C40B C39B C38 C37 -178(3) .
C35 C34 C42 C43 1.8(18) .
C33 C34 C42 C43 -177.1(10) .
C35 C34 C42 C41 177.9(10) .
C33 C34 C42 C41 -0.9(13) .
N6 C41 C42 C34 173.7(11) .
N5 C41 C42 C34 -1.7(13) .
N6 C41 C42 C43 -11(2) .
N5 C41 C42 C43 173.7(12) .
C34 C42 C43 C44 -2.8(17) .
C41 C42 C43 C44 -177.7(12) .
C42 C43 C44 O6 178.5(10) .
C42 C43 C44 C36 2.5(18) .
C35 C36 C44 C43 -1(2) .
O5 C36 C44 C43 178.1(11) .
C35 C36 C44 O6 -177.4(11) .
O5 C36 C44 O6 1.9(17) .
O6 C45 C46 C47 -174.0(12) .
C45 C46 C47 C48 -178.6(13) .
N6 C49 C50 C51 8(2) .
N7 C49 C50 C51 -175.7(15) .
N6 C49 C50 C58 -173.2(10) .
N7 C49 C50 C58 3.2(13) .
C58 C50 C51 C52 -6(3) .
C49 C50 C51 C52 172.4(17) .
C50 C51 C52 O7 -176(2) .
C50 C51 C52 C60 12(3) .
O7 C53 C54 C55 -164(3) .
C53 C54 C55 C56 -177(3) .
C51 C50 C58 C59 1.4(19) .
C49 C50 C58 C59 -177.7(10) .
C51 C50 C58 C57 179.1(14) .
C49 C50 C58 C57 0.1(13) .
N8 C57 C58 C50 173.9(11) .
N7 C57 C58 C50 -3.4(13) .
N8 C57 C58 C59 -9(2) .
N7 C57 C58 C59 173.7(13) .
C50 C58 C59 C60 -1(2) .
C57 C58 C59 C60 -178.3(15) .
C58 C59 C60 O8 176.4(16) .
C58 C59 C60 C52 6(3) .
C51 C52 C60 O8 177(2) .
O7 C52 C60 O8 4(3) .
C51 C52 C60 C59 -12(3) .
O7 C52 C60 C59 174.9(19) .
O8 C61 C62 C63 -178.5(16) .
C61 C62 C63 C64 -173.0(17) .
N16 C65 C66 C74 -177.3(10) .
N9 C65 C66 C74 2.7(12) .
N16 C65 C66 C67 -1.5(19) .
N9 C65 C66 C67 178.5(11) .
C74 C66 C67 C68 1.3(15) .
C65 C66 C67 C68 -174.1(12) .
C66 C67 C68 O9 -179.1(10) .
C66 C67 C68 C76 -2.3(17) .
O9 C69 C70 C71 -58(2) .
C69 C70 C71 C72 -65(2) .
C67 C66 C74 C75 -0.6(15) .
C65 C66 C74 C75 176.1(10) .
C67 C66 C74 C73 179.0(9) .
C65 C66 C74 C73 -4.3(12) .
N10 C73 C74 C75 3.8(19) .
N9 C73 C74 C75 -175.8(12) .
N10 C73 C74 C66 -175.7(10) .
N9 C73 C74 C66 4.7(12) .
C66 C74 C75 C76 0.9(17) .
C73 C74 C75 C76 -178.5(12) .
C74 C75 C76 O10 -177.5(11) .
C74 C75 C76 C68 -1.8(17) .
O9 C68 C76 C75 179.7(10) .
C67 C68 C76 C75 2.5(18) .
O9 C68 C76 O10 -4.1(15) .
C67 C68 C76 O10 178.7(10) .
C80A C79A C78 C77 -68(6) .
C80B C79B C78 C77 72(5) .
O10 C77 C78 C79A -55(4) .
O10 C77 C78 C79B -163(4) .
N10 C81 C82 C83 3.5(19) .
N11 C81 C82 C83 -177.5(11) .
N10 C81 C82 C90 -178.0(10) .
N11 C81 C82 C90 1.0(13) .
C90 C82 C83 C84 -0.1(17) .
C81 C82 C83 C84 178.2(11) .
C82 C83 C84 O11 -175.2(12) .
C82 C83 C84 C92 2.1(18) .
O11 C85 C86 C87 56(3) .
C85 C86 C87 C88 66(3) .
C83 C82 C90 C91 -1.7(17) .
C81 C82 C90 C91 179.7(10) .
C83 C82 C90 C89 178.0(10) .
C81 C82 C90 C89 -0.6(12) .
N11 C89 C90 C82 0.1(12) .
N12 C89 C90 C82 -178.3(10) .
N11 C89 C90 C91 179.7(12) .
N12 C89 C90 C91 1(2) .
C82 C90 C91 C92 1.3(17) .
C89 C90 C91 C92 -178.2(12) .
C90 C91 C92 O12 175.9(11) .
C90 C91 C92 C84 0.7(18) .
C83 C84 C92 C91 -2.5(18) .
O11 C84 C92 C91 175.2(11) .
C83 C84 C92 O12 -178.1(11) .
O11 C84 C92 O12 -0.4(16) .
O12 C93 C94 C95 -55(2) .
C93 C94 C95 C96 174.4(15) .
N12 C97 C98 C99 -1(2) .
N13 C97 C98 C99 176.2(12) .
N12 C97 C98 C106 -178.3(10) .
N13 C97 C98 C106 -1.2(12) .
C97 C98 C99 C100 -175.0(13) .
C106 C98 C99 C100 2.3(16) .
C98 C99 C100 O13 178.8(11) .
C98 C99 C100 C108 -2.5(19) .
C2A C1A C102 C101 175(3) .
C2B C1B C102 C101 170(3) .
O13 C101 C102 C1A -161(3) .
O13 C101 C102 C1B -53(4) .
C99 C98 C106 C107 -1.4(17) .
C97 C98 C106 C107 176.6(10) .
C99 C98 C106 C105 -178.5(10) .
C97 C98 C106 C105 -0.5(12) .
N14 C105 C106 C107 4.1(19) .
N13 C105 C106 C107 -174.9(11) .
N14 C105 C106 C98 -179.1(10) .
N13 C105 C106 C98 2.0(12) .
C98 C106 C107 C108 0.5(17) .
C105 C106 C107 C108 176.8(11) .
C106 C107 C108 O14 -177.9(11) .
C106 C107 C108 C100 -0.5(17) .
C99 C100 C108 O14 179.0(11) .
O13 C100 C108 O14 -2.0(16) .
C99 C100 C108 C107 1.5(19) .
O13 C100 C108 C107 -179.6(10) .
C7A C6A C110 C109 66(4) .
O14 C109 C110 C6A 65(3) .
O14 C109 C110 C6B 158(3) .
C7B C6B C110 C109 14(8) .
N14 C113 C114 C122 -174.3(10) .
N15 C113 C114 C122 2.6(12) .
N14 C113 C114 C115 1.1(19) .
N15 C113 C114 C115 178.0(12) .
C122 C114 C115 C116 -0.5(19) .
C113 C114 C115 C116 -175.3(12) .
C114 C115 C116 O15 178.5(13) .
C114 C115 C116 C124 2(2) .
O15 C117 C118 C119 131(2) .
C117 C118 C119 C120 93(4) .
C115 C114 C122 C123 0.9(18) .
C113 C114 C122 C123 176.8(10) .
C115 C114 C122 C121 179.5(11) .
C113 C114 C122 C121 -4.6(12) .
N16 C121 C122 C114 -177.9(10) .
N15 C121 C122 C114 5.3(12) .
N16 C121 C122 C123 0.5(18) .
N15 C121 C122 C123 -176.3(11) .
C114 C122 C123 C124 -2.7(18) .
C121 C122 C123 C124 179.1(12) .
C122 C123 C124 O16 -176.5(11) .
C122 C123 C124 C116 4.0(19) .
O15 C116 C124 C123 179.4(13) .
C115 C116 C124 C123 -4(2) .
O15 C116 C124 O16 -0.2(18) .
C115 C116 C124 O16 176.7(12) .
O16 C125 C126 C127 50(3) .
C125 C126 C127 C128 180(3) .
N20 C129 C130 C131 1.1(17) .
N19 C129 C130 C131 -179.8(11) .
N20 C129 C130 C138 -177.8(8) .
N19 C129 C130 C138 1.3(11) .
C138 C130 C131 C132 0.1(17) .
C129 C130 C131 C132 -178.6(11) .
C130 C131 C132 O20 -180.0(12) .
C130 C131 C132 C140 0.6(17) .
O20 C133 C134 C135 68.0(17) .
C133 C134 C135 C136 -169.1(14) .
C131 C130 C138 C139 -0.1(17) .
C129 C130 C138 C139 178.9(10) .
C131 C130 C138 C137 178.0(10) .
C129 C130 C138 C137 -2.9(11) .
N18 C137 C138 C139 3.0(19) .
N19 C137 C138 C139 -178.6(11) .
N18 C137 C138 C130 -174.8(10) .
N19 C137 C138 C130 3.6(11) .
C130 C138 C139 C140 -0.7(17) .
C137 C138 C139 C140 -178.3(11) .
C138 C139 C140 O19 -178.8(11) .
C138 C139 C140 C132 1.5(18) .
O20 C132 C140 C139 179.0(12) .
C131 C132 C140 C139 -1.5(19) .
O20 C132 C140 O19 -0.7(17) .
C131 C132 C140 O19 178.7(11) .
O19 C141 C142 C4B -41(3) .
O19 C141 C142 C4A 177(2) .
C5B C4B C142 C141 -176(3) .
C5A C4A C142 C141 173(3) .
N18 C145 C146 C154 -177.7(9) .
N17 C145 C146 C154 0.6(12) .
N18 C145 C146 C147 5.3(18) .
N17 C145 C146 C147 -176.4(11) .
C154 C146 C147 C148 0.1(16) .
C145 C146 C147 C148 176.8(11) .
C146 C147 C148 O18 -177.4(11) .
C146 C147 C148 C156 1.1(17) .
O18 C149 C150 C151 170(2) .
C149 C150 C151 C152 -169(3) .
C147 C146 C154 C155 -1.1(16) .
C145 C146 C154 C155 -178.5(9) .
C147 C146 C154 C153 177.0(10) .
C145 C146 C154 C153 -0.4(11) .
N17 C153 C154 C146 0.1(12) .
N21 C153 C154 C146 -179.5(8) .
N17 C153 C154 C155 177.8(11) .
N21 C153 C154 C155 -1.8(18) .
C146 C154 C155 C156 0.7(16) .
C153 C154 C155 C156 -176.7(12) .
C154 C155 C156 O17 178.0(10) .
C154 C155 C156 C148 0.6(17) .
O18 C148 C156 C155 177.2(11) .
C147 C148 C156 C155 -1.5(19) .
O18 C148 C156 O17 -0.5(16) .
C147 C148 C156 O17 -179.2(11) .
O17 C157 C158 C8B -54(2) .
O17 C157 C158 C8A -149(2) .
C9B C8B C158 C157 89(3) .
C9A C8A C158 C157 160(4) .
N2 C9 N1 C1 -179.2(10) .
C10 C9 N1 C1 1.8(11) .
N2 C9 N1 Tb1 28.8(14) .
C10 C9 N1 Tb1 -150.1(7) .
N8 C1 N1 C9 174.5(10) .
C2 C1 N1 C9 -3.6(11) .
N8 C1 N1 Tb1 -33.5(14) .
C2 C1 N1 Tb1 148.3(7) .
N3 C17 N2 C9 4.6(18) .
C18 C17 N2 C9 -177.2(10) .
N1 C9 N2 C17 5.7(17) .
C10 C9 N2 C17 -175.5(10) .
N2 C17 N3 C25 173.4(11) .
C18 C17 N3 C25 -5.0(12) .
N2 C17 N3 Tb1 -46.7(15) .
C18 C17 N3 Tb1 134.9(8) .
N4 C25 N3 C17 -175.1(9) .
C26 C25 N3 C17 4.3(12) .
N4 C25 N3 Tb1 45.5(12) .
C26 C25 N3 Tb1 -135.1(8) .
N5 C33 N4 C25 -10(2) .
C34 C33 N4 C25 170.8(10) .
N3 C25 N4 C33 -1.0(17) .
C26 C25 N4 C33 179.7(12) .
N4 C33 N5 C41 176.7(12) .
C34 C33 N5 C41 -4.4(13) .
N4 C33 N5 Tb1 -25.1(17) .
C34 C33 N5 Tb1 153.8(7) .
N6 C41 N5 C33 -171.3(12) .
C42 C41 N5 C33 3.8(13) .
N6 C41 N5 Tb1 30.9(16) .
C42 C41 N5 Tb1 -153.9(7) .
N5 C41 N6 C49 0.7(19) .
C42 C41 N6 C49 -174.0(10) .
N7 C49 N6 C41 3.7(19) .
C50 C49 N6 C41 179.5(11) .
N8 C57 N7 C49 -171.5(12) .
C58 C57 N7 C49 5.5(13) .
N8 C57 N7 Tb1 36.7(16) .
C58 C57 N7 Tb1 -146.2(8) .
N6 C49 N7 C57 170.6(11) .
C50 C49 N7 C57 -5.6(13) .
N6 C49 N7 Tb1 -37.4(15) .
C50 C49 N7 Tb1 146.4(8) .
N7 C57 N8 C1 2.7(19) .
C58 C57 N8 C1 -173.9(10) .
N1 C1 N8 C57 -4.8(17) .
C2 C1 N8 C57 173.1(10) .
N16 C65 N9 C73 -179.8(10) .
C66 C65 N9 C73 0.3(12) .
N16 C65 N9 Cd1 -48.7(14) .
C66 C65 N9 Cd1 131.4(8) .
N16 C65 N9 Tb1 51.1(13) .
C66 C65 N9 Tb1 -128.9(8) .
N10 C73 N9 C65 177.3(10) .
C74 C73 N9 C65 -3.1(12) .
N10 C73 N9 Cd1 40.7(13) .
C74 C73 N9 Cd1 -139.8(7) .
N10 C73 N9 Tb1 -52.9(13) .
C74 C73 N9 Tb1 126.6(8) .
N11 C81 N10 C73 7.8(17) .
C82 C81 N10 C73 -173.4(10) .
N9 C73 N10 C81 2.5(17) .
C74 C73 N10 C81 -177.0(10) .
N12 C89 N11 C81 178.8(10) .
C90 C89 N11 C81 0.5(11) .
N12 C89 N11 Cd1 59.5(13) .
C90 C89 N11 Cd1 -118.8(8) .
N12 C89 N11 Tb1 -39.7(14) .
C90 C89 N11 Tb1 142.0(7) .
N10 C81 N11 C89 178.0(10) .
C82 C81 N11 C89 -0.9(12) .
N10 C81 N11 Cd1 -57.3(12) .
C82 C81 N11 Cd1 123.7(8) .
N10 C81 N11 Tb1 36.7(14) .
C82 C81 N11 Tb1 -142.2(7) .
N13 C97 N12 C89 -2.6(16) .
C98 C97 N12 C89 174.1(10) .
N11 C89 N12 C97 -5.0(16) .
C90 C89 N12 C97 173.2(10) .
N14 C105 N13 C97 178.5(11) .
C106 C105 N13 C97 -2.7(11) .
N14 C105 N13 Tb1 -52.6(13) .
C106 C105 N13 Tb1 126.2(8) .
N14 C105 N13 Cd1 40.8(15) .
C106 C105 N13 Cd1 -140.3(7) .
N12 C97 N13 C105 179.4(10) .
C98 C97 N13 C105 2.4(12) .
N12 C97 N13 Tb1 53.8(13) .
C98 C97 N13 Tb1 -123.2(8) .
N12 C97 N13 Cd1 -39.3(13) .
C98 C97 N13 Cd1 143.7(8) .
N13 C105 N14 C113 1.6(17) .
C106 C105 N14 C113 -177.1(10) .
N15 C113 N14 C105 7.3(16) .
C114 C113 N14 C105 -176.3(10) .
N16 C121 N15 C113 179.8(10) .
C122 C121 N15 C113 -3.6(11) .
N16 C121 N15 Tb1 -43.2(13) .
C122 C121 N15 Tb1 133.4(8) .
N14 C113 N15 C121 177.5(10) .
C114 C113 N15 C121 0.7(11) .
N14 C113 N15 Tb1 39.2(13) .
C114 C113 N15 Tb1 -137.7(7) .
N9 C65 N16 C121 -2.9(17) .
C66 C65 N16 C121 177.0(9) .
N15 C121 N16 C65 -3.3(16) .
C122 C121 N16 C65 -179.5(10) .
N18 C145 N17 C153 177.7(10) .
C146 C145 N17 C153 -0.5(11) .
N18 C145 N17 Cd1 -54.9(12) .
C146 C145 N17 Cd1 126.9(7) .
N18 C145 N17 Cd1 36.2(14) 2_755
C146 C145 N17 Cd1 -142.0(7) 2_755
N21 C153 N17 C145 179.9(9) .
C154 C153 N17 C145 0.2(11) .
N21 C153 N17 Cd1 57.2(11) .
C154 C153 N17 Cd1 -122.4(8) .
N21 C153 N17 Cd1 -35.6(12) 2_755
C154 C153 N17 Cd1 144.7(7) 2_755
N19 C137 N18 C145 4.7(16) .
C138 C137 N18 C145 -177.2(10) .
N17 C145 N18 C137 5.0(16) .
C146 C145 N18 C137 -177.0(10) .
N20 C129 N19 C137 179.9(8) .
C130 C129 N19 C137 0.9(10) .
N20 C129 N19 Cd1 -46.6(12) .
C130 C129 N19 Cd1 134.4(7) .
N20 C129 N19 Cd1 44.9(11) 2_755
C130 C129 N19 Cd1 -134.1(7) 2_755
N18 C137 N19 C129 175.6(9) .
C138 C137 N19 C129 -2.7(11) .
N18 C137 N19 Cd1 38.2(12) .
C138 C137 N19 Cd1 -140.2(7) .
N18 C137 N19 Cd1 -51.1(12) 2_755
C138 C137 N19 Cd1 130.6(7) 2_755
N19 C129 N20 C129 -1.7(7) 2_755
C130 C129 N20 C129 177.1(10) 2_755
N17 C153 N21 C153 -4.3(7) 2_755
C154 C153 N21 C153 175.3(11) 2_755
C6 C5 O1 C4 -177.6(15) .
C3 C4 O1 C5 -9(2) .
C12 C4 O1 C5 173.6(16) .
C11 C12 O2 C13 2.7(18) .
C4 C12 O2 C13 -179.5(11) .
C14 C13 O2 C12 173.4(11) .
C19 C20 O3 C21 -1(2) .
C28 C20 O3 C21 -177.2(14) .
C22B C21 O3 C20 173(2) .
C22A C21 O3 C20 -155(2) .
C27 C28 O4 C29 1(2) .
C20 C28 O4 C29 -178.4(13) .
C30 C29 O4 C28 173.0(14) .
C38 C37 O5 C36 178.9(13) .
C35 C36 O5 C37 0(2) .
C44 C36 O5 C37 -179.3(12) .
C43 C44 O6 C45 2.1(17) .
C36 C44 O6 C45 178.2(12) .
C46 C45 O6 C44 178.3(10) .
C51 C52 O7 C53 6(4) .
C60 C52 O7 C53 180(2) .
C54 C53 O7 C52 178(2) .
C59 C60 O8 C61 8(3) .
C52 C60 O8 C61 177.7(18) .
C62 C61 O8 C60 171.4(16) .
C67 C68 O9 C69 0.0(19) .
C76 C68 O9 C69 -177.0(14) .
C70 C69 O9 C68 -177.7(14) .
C75 C76 O10 C77 -0.5(19) .
C68 C76 O10 C77 -176.3(13) .
C78 C77 O10 C76 -179.5(15) .
C86 C85 O11 C84 173.5(15) .
C83 C84 O11 C85 -3(2) .
C92 C84 O11 C85 179.2(13) .
C91 C92 O12 C93 7.0(18) .
C84 C92 O12 C93 -177.6(11) .
C94 C93 O12 C92 -179.8(11) .
C99 C100 O13 C101 0.1(19) .
C108 C100 O13 C101 -178.8(12) .
C102 C101 O13 C100 -177.8(14) .
C107 C108 O14 C109 -3.6(18) .
C100 C108 O14 C109 179.0(12) .
C110 C109 O14 C108 178.2(13) .
C115 C116 O15 C117 -2(2) .
C124 C116 O15 C117 174.8(16) .
C118 C117 O15 C116 -177.6(18) .
C123 C124 O16 C125 0(2) .
C116 C124 O16 C125 179.8(12) .
C126 C125 O16 C124 172.7(13) .
C155 C156 O17 C157 1.4(17) .
C148 C156 O17 C157 179.1(11) .
C158 C157 O17 C156 -178.6(12) .
C147 C148 O18 C149 -4.5(19) .
C156 C148 O18 C149 176.9(13) .
C150 C149 O18 C148 -177.8(14) .
C139 C140 O19 C141 2.3(19) .
C132 C140 O19 C141 -177.9(12) .
C142 C141 O19 C140 178.9(14) .
C131 C132 O20 C133 -3(2) .
C140 C132 O20 C133 176.0(13) .
C134 C133 O20 C132 82.2(19) .
