#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:18:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103086.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_7103086
loop_
_publ_author_name
'Semenov, Sergey N'
'Rogachev, Andrey Yu'
'Eliseeva, Svetlana V'
'Pettinari, Claudio'
'Marchetti, Fabio'
'Drozdov, Andrey A'
'Troyanov, Sergey I'
_publ_section_title
;
 First direct assembly of molecular helical complexes into a
 coordination polymer.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1992
_journal_page_last               1994
_journal_paper_doi               10.1039/b719171e
_journal_year                    2008
_chemical_formula_moiety         '[Tb2(C24H20N4O4)3(H2O)2]*7/3(H2O)*1/3(C2H5OH)'
_chemical_formula_sum            'C72.67 H70.67 N12 O16.67 Tb2'
_chemical_formula_weight         1695.33
_chemical_name_common            Tb2(Q2Q)3(H2O)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.55(3)
_cell_angle_beta                 104.56(3)
_cell_angle_gamma                97.14(3)
_cell_formula_units_Z            6
_cell_length_a                   17.257(4)
_cell_length_b                   27.225(5)
_cell_length_c                   28.140(6)
_cell_measurement_reflns_used    2270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      3.0
_cell_volume                     11126(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_measurement_method       'φ oscillation scan'
_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  0.1279
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            103098
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nidles
_exptl_crystal_F_000             5084
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.167
_refine_diff_density_min         -4.524
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2745
_refine_ls_number_reflns         52881
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+101.7092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                40004
_reflns_number_total             52881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719171e.txt
_cod_data_source_block           TbQ2Q
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.00304(2) 0.349232(15) 1.041010(16) 0.01136(8) Uani 1 1 d . . .
O1 O 0.0758(4) 0.4305(2) 1.0548(3) 0.0171(13) Uani 1 1 d . . .
N1 N 0.1145(5) 0.5270(3) 1.0868(3) 0.0180(16) Uani 1 1 d . . .
C1 C 0.0548(6) 0.4762(3) 1.0649(3) 0.0153(17) Uani 1 1 d . . .
Tb2 Tb -0.29939(2) 0.382958(16) 1.126659(17) 0.01305(8) Uani 1 1 d . . .
O2 O -0.1013(4) 0.3967(2) 1.0227(3) 0.0162(12) Uani 1 1 d . . .
N2 N 0.0784(5) 0.5715(3) 1.0950(3) 0.0193(16) Uani 1 1 d . . .
C2 C -0.0216(5) 0.4891(3) 1.0578(3) 0.0143(16) Uani 1 1 d . . .
Tb3 Tb 0.36898(2) 0.746985(16) 0.620980(16) 0.01226(8) Uani 1 1 d . . .
O3 O -0.3982(4) 0.3168(3) 1.0450(3) 0.0191(13) Uani 1 1 d . . .
C3 C -0.0998(6) 0.4468(3) 1.0343(3) 0.0153(17) Uani 1 1 d . . .
N3 N -0.4444(5) 0.2471(3) 0.9500(3) 0.0163(15) Uani 1 1 d . . .
Tb4 Tb 0.70588(2) 0.695505(16) 0.650825(16) 0.01114(8) Uani 1 1 d . . .
O4 O -0.2774(4) 0.4052(3) 1.0591(3) 0.0189(13) Uani 1 1 d . . .
C4 C -0.0026(6) 0.5489(3) 1.0769(4) 0.0183(18) Uani 1 1 d . . .
N4 N -0.4292(5) 0.2395(3) 0.9015(3) 0.0168(15) Uani 1 1 d . . .
Tb5 Tb -0.02549(2) 0.053928(16) 0.693374(16) 0.01214(8) Uani 1 1 d . . .
O5 O 0.0615(4) 0.3187(3) 1.1006(3) 0.0168(12) Uani 1 1 d . . .
N5 N 0.1008(4) 0.3047(3) 1.1784(3) 0.0106(13) Uani 1 1 d . . .
C5 C -0.0584(6) 0.5864(4) 1.0793(4) 0.025(2) Uani 1 1 d . . .
H5A H -0.0260 0.6251 1.1006 0.038 Uiso 1 1 calc R . .
H5B H -0.0968 0.5800 1.0968 0.038 Uiso 1 1 calc R . .
H5C H -0.0887 0.5785 1.0420 0.038 Uiso 1 1 calc R . .
Tb6 Tb 0.34510(2) 0.135188(16) 0.750464(16) 0.01132(8) Uani 1 1 d . . .
O6 O -0.0040(4) 0.4124(3) 1.1294(2) 0.0157(12) Uani 1 1 d . . .
N6 N 0.0997(4) 0.3291(3) 1.2328(3) 0.0138(14) Uani 1 1 d . . .
C6 C 0.2014(6) 0.5373(4) 1.1066(4) 0.0189(18) Uani 1 1 d . . .
O7 O -0.3116(4) 0.4724(3) 1.1752(3) 0.0194(13) Uani 1 1 d . . .
N7 N -0.2744(5) 0.5707(3) 1.2277(4) 0.0221(17) Uani 1 1 d . . .
C7 C 0.2493(6) 0.5898(4) 1.1526(4) 0.025(2) Uani 1 1 d . . .
H7A H 0.2240 0.6180 1.1686 0.030 Uiso 1 1 calc R . .
O8 O -0.1638(4) 0.4407(2) 1.1671(3) 0.0174(13) Uani 1 1 d . . .
N8 N -0.2064(5) 0.6165(3) 1.2506(4) 0.0248(18) Uani 1 1 d . . .
C8 C 0.3340(7) 0.5992(4) 1.1739(4) 0.029(2) Uani 1 1 d . . .
H8B H 0.3656 0.6335 1.2050 0.035 Uiso 1 1 calc R . .
O9 O -0.0704(4) 0.2938(2) 0.9460(3) 0.0168(13) Uani 1 1 d . . .
N9 N -0.1747(4) 0.2276(3) 0.8623(3) 0.0150(14) Uani 1 1 d . . .
C9 C 0.3731(6) 0.5583(5) 1.1495(5) 0.033(3) Uani 1 1 d . . .
H9A H 0.4303 0.5648 1.1644 0.039 Uiso 1 1 calc R . .
O10 O -0.1133(4) 0.2846(3) 1.0332(3) 0.0174(13) Uani 1 1 d . . .
N10 N -0.2437(4) 0.1839(3) 0.8434(3) 0.0177(15) Uani 1 1 d . . .
C10 C 0.3259(6) 0.5080(5) 1.1032(5) 0.026(2) Uani 1 1 d . . .
H10B H 0.3521 0.4812 1.0857 0.031 Uiso 1 1 calc R . .
O11 O -0.2499(4) 0.3706(3) 1.2027(3) 0.0171(12) Uani 1 1 d . . .
N11 N -0.1647(4) 0.3462(3) 1.2621(3) 0.0153(14) Uani 1 1 d . . .
C11 C 0.2399(6) 0.4961(4) 1.0816(4) 0.0207(19) Uani 1 1 d . . .
H11A H 0.2087 0.4612 1.0511 0.025 Uiso 1 1 calc R . .
O12 O -0.2420(4) 0.3063(3) 1.0941(3) 0.0192(13) Uani 1 1 d . . .
N12 N -0.1178(5) 0.3074(3) 1.2581(3) 0.0181(15) Uani 1 1 d . . .
C12 C -0.1810(5) 0.4615(3) 1.0227(4) 0.0138(16) Uani 1 1 d . . .
H12B H -0.1771 0.4876 1.0080 0.017 Uiso 1 1 calc R . .
H12C H -0.1915 0.4804 1.0577 0.017 Uiso 1 1 calc R . .
O13 O 0.1050(4) 0.3208(3) 1.0093(3) 0.0217(14) Uani 1 1 d . . .
N13 N 0.3735(4) 0.7060(3) 0.7587(3) 0.0122(13) Uani 1 1 d . . .
C13 C -0.2536(5) 0.4100(4) 0.9814(4) 0.0178(18) Uani 1 1 d . . .
H13B H -0.2957 0.4217 0.9618 0.021 Uiso 1 1 calc R . .
H13C H -0.2344 0.3833 0.9539 0.021 Uiso 1 1 calc R . .
O14 O -0.4181(4) 0.3660(3) 1.1508(3) 0.0202(13) Uani 1 1 d . . .
N14 N 0.4072(4) 0.6655(3) 0.7687(3) 0.0133(14) Uani 1 1 d . . .
C14 C -0.2931(5) 0.3802(3) 1.0074(3) 0.0125(15) Uani 1 1 d . . .
O15 O 0.3405(4) 0.7299(3) 0.6878(3) 0.0171(13) Uani 1 1 d . . .
N15 N 0.6486(5) 0.5836(3) 0.4673(3) 0.0203(16) Uani 1 1 d U . .
C15 C -0.3485(5) 0.3250(4) 0.9735(4) 0.0158(17) Uani 1 1 d . . .
O16 O 0.3912(4) 0.6594(3) 0.6019(3) 0.0160(12) Uani 1 1 d . . .
N16 N 0.5716(5) 0.5563(3) 0.4257(3) 0.0201(16) Uani 1 1 d . . .
C16 C -0.3957(5) 0.2983(3) 0.9951(4) 0.0137(16) Uani 1 1 d . . .
O17 O 0.7071(4) 0.6312(3) 0.5652(3) 0.0184(13) Uani 1 1 d . . .
N17 N 0.2268(5) 0.6356(3) 0.4329(3) 0.0198(16) Uani 1 1 d . . .
C17 C -0.3735(5) 0.2852(4) 0.9148(4) 0.0169(17) Uani 1 1 d . . .
O18 O 0.5739(4) 0.6296(2) 0.6067(2) 0.0157(12) Uani 1 1 d . . .
N18 N 0.2563(5) 0.6227(3) 0.3887(3) 0.0213(16) Uani 1 1 d . . .
C18 C -0.3474(6) 0.2903(4) 0.8701(4) 0.022(2) Uani 1 1 d . . .
H18B H -0.3719 0.2554 0.8356 0.033 Uiso 1 1 calc R . .
H18C H -0.2879 0.2985 0.8808 0.033 Uiso 1 1 calc R . .
H18D H -0.3654 0.3202 0.8651 0.033 Uiso 1 1 calc R . .
O19 O 0.2741(4) 0.6911(3) 0.5304(3) 0.0185(13) Uani 1 1 d . . .
N19 N 0.8190(4) 0.8798(3) 0.7012(3) 0.0142(14) Uani 1 1 d . . .
C19 C -0.4976(5) 0.2022(4) 0.9502(4) 0.0162(17) Uani 1 1 d . . .
O20 O 0.4485(4) 0.7366(2) 0.5631(2) 0.0164(12) Uani 1 1 d . . .
N20 N 0.7879(4) 0.9123(3) 0.6771(3) 0.0151(14) Uani 1 1 d . . .
C20 C -0.5199(5) 0.1478(3) 0.9053(4) 0.0149(16) Uani 1 1 d . . .
H20B H -0.5019 0.1408 0.8750 0.018 Uiso 1 1 calc R . .
O21 O 0.6359(4) 0.7272(2) 0.5924(2) 0.0154(12) Uani 1 1 d . . .
N21 N 0.5058(5) 0.9212(3) 0.6608(3) 0.0161(15) Uani 1 1 d . . .
C21 C -0.5691(5) 0.1040(4) 0.9061(4) 0.0197(18) Uani 1 1 d . . .
H21A H -0.5857 0.0678 0.8758 0.024 Uiso 1 1 calc R . .
O22 O 0.7830(4) 0.7873(3) 0.6866(3) 0.0158(12) Uani 1 1 d . . .
N22 N 0.5836(5) 0.9555(3) 0.7005(3) 0.0183(15) Uani 1 1 d . . .
C22 C -0.5941(6) 0.1141(4) 0.9525(4) 0.024(2) Uani 1 1 d . . .
H22B H -0.6260 0.0845 0.9534 0.029 Uiso 1 1 calc R . .
O23 O 0.4138(4) 0.8363(2) 0.6349(3) 0.0166(13) Uani 1 1 d . . .
N23 N 0.6884(4) 0.6340(3) 0.7762(3) 0.0142(14) Uani 1 1 d . . .
C23 C -0.5711(6) 0.1677(4) 0.9964(4) 0.0206(19) Uani 1 1 d . . .
H23A H -0.5870 0.1743 1.0274 0.025 Uiso 1 1 calc R . .
O24 O 0.4930(4) 0.7888(2) 0.6974(3) 0.0168(13) Uani 1 1 d . . .
N24 N 0.6594(5) 0.6569(3) 0.8209(3) 0.0178(15) Uani 1 1 d . . .
C24 C -0.5241(5) 0.2128(4) 0.9955(4) 0.0173(17) Uani 1 1 d . . .
H24B H -0.5109 0.2494 1.0249 0.021 Uiso 1 1 calc R . .
O25 O 0.7095(3) 0.6538(2) 0.7071(2) 0.0131(11) Uani 1 1 d . . .
N25 N 0.0168(5) 0.1826(3) 0.8731(3) 0.0163(15) Uani 1 1 d . . .
C25 C 0.0676(5) 0.3324(3) 1.1500(3) 0.0124(16) Uani 1 1 d . . .
O26 O 0.6497(4) 0.7478(3) 0.7172(2) 0.0140(12) Uani 1 1 d . . .
N26 N 0.0709(5) 0.2372(3) 0.9052(3) 0.0169(15) Uani 1 1 d . . .
C26 C 0.0460(5) 0.3766(3) 1.1897(3) 0.0120(15) Uani 1 1 d . . .
O27 O 0.2625(4) 0.7908(3) 0.6385(3) 0.0195(13) Uani 1 1 d . . .
N27 N 0.3535(5) 0.1952(3) 0.6236(3) 0.0167(15) Uani 1 1 d . . .
C27 C 0.0130(5) 0.4175(4) 1.1777(3) 0.0129(16) Uani 1 1 d . . .
O28 O 0.8401(4) 0.6873(3) 0.6771(3) 0.0203(14) Uani 1 1 d . . .
N28 N 0.3018(5) 0.2237(3) 0.6045(4) 0.0201(16) Uani 1 1 d . . .
C28 C 0.0685(5) 0.3719(3) 1.2400(3) 0.0113(15) Uani 1 1 d . . .
O29 O -0.0290(4) 0.1094(2) 0.7808(2) 0.0148(12) Uani 1 1 d U . .
N29 N -0.0836(5) 0.1294(3) 0.5794(3) 0.0190(16) Uani 1 1 d . . .
C29 C 0.0616(5) 0.4081(4) 1.2957(4) 0.0178(17) Uani 1 1 d . . .
H29A H 0.0841 0.3947 1.3213 0.027 Uiso 1 1 calc R . .
H29B H 0.0043 0.4065 1.2916 0.027 Uiso 1 1 calc R . .
H29C H 0.0922 0.4465 1.3101 0.027 Uiso 1 1 calc R . .
O30 O 0.0570(4) 0.1438(2) 0.7217(3) 0.0153(12) Uani 1 1 d . . .
C30 C 0.1296(5) 0.2553(4) 1.1561(3) 0.0136(16) Uani 1 1 d . . .
N30 N -0.0357(5) 0.1378(3) 0.5487(4) 0.0237(17) Uani 1 1 d . . .
O31 O 0.3741(4) 0.1622(3) 0.6882(3) 0.0164(12) Uani 1 1 d . . .
N31 N 0.3433(5) -0.0451(3) 0.7153(3) 0.0145(14) Uani 1 1 d . . .
C31 C 0.1325(5) 0.2221(4) 1.1827(4) 0.0168(17) Uani 1 1 d . . .
H31A H 0.1167 0.2323 1.2142 0.020 Uiso 1 1 calc R . .
O32 O 0.2455(3) 0.1824(2) 0.7367(2) 0.0121(11) Uani 1 1 d . . .
N32 N 0.2839(4) -0.0948(3) 0.6743(3) 0.0147(14) Uani 1 1 d . . .
C32 C 0.1596(6) 0.1734(4) 1.1610(4) 0.023(2) Uani 1 1 d . . .
H32B H 0.1629 0.1515 1.1788 0.028 Uiso 1 1 calc R . .
O33 O -0.0916(4) 0.0801(3) 0.6291(3) 0.0201(13) Uani 1 1 d . . .
N33 N -0.0140(4) -0.1261(3) 0.6496(3) 0.0155(14) Uani 1 1 d . . .
C33 C 0.1815(6) 0.1573(4) 1.1138(4) 0.0206(19) Uani 1 1 d . . .
H33A H 0.1982 0.1243 1.0992 0.025 Uiso 1 1 calc R . .
O34 O 0.0451(4) 0.0306(2) 0.6289(2) 0.0140(12) Uani 1 1 d . . .
N34 N 0.0469(5) -0.1446(3) 0.6747(3) 0.0189(16) Uani 1 1 d . . .
C34 C 0.1784(5) 0.1913(4) 1.0881(4) 0.0212(19) Uani 1 1 d . . .
H34B H 0.1933 0.1806 1.0562 0.025 Uiso 1 1 calc R . .
O35 O 0.3735(4) 0.0518(2) 0.7410(2) 0.0136(12) Uani 1 1 d . . .
C35 C 0.1539(5) 0.2398(4) 1.1086(4) 0.0167(17) Uani 1 1 d . . .
H35A H 0.1532 0.2623 1.0914 0.020 Uiso 1 1 calc R . .
N35 N 0.3667(5) 0.2761(3) 0.9217(3) 0.0173(15) Uani 1 1 d . . .
O36 O 0.2471(4) 0.0653(2) 0.6656(3) 0.0148(8) Uani 1 1 d . . .
C36 C 0.0043(5) 0.4687(4) 1.2242(4) 0.0177(17) Uani 1 1 d . . .
H36A H 0.0590 0.4901 1.2519 0.021 Uiso 1 1 calc R . .
H36B H -0.0287 0.4562 1.2422 0.021 Uiso 1 1 calc R . .
N36 N 0.3274(5) 0.2736(3) 0.9587(3) 0.0208(16) Uani 1 1 d . . .
O37 O -0.0435(3) -0.0411(2) 0.6617(2) 0.0113(11) Uani 1 1 d . . .
C37 C -0.0348(6) 0.5077(4) 1.2070(4) 0.0197(18) Uani 1 1 d . . .
H37A H -0.0208 0.5065 1.1753 0.024 Uiso 1 1 calc R . .
H37B H -0.0119 0.5461 1.2377 0.024 Uiso 1 1 calc R . .
O38 O 0.0868(4) 0.0475(2) 0.7532(3) 0.0163(13) Uani 1 1 d . . .
C38 C -0.1288(6) 0.4921(3) 1.1912(3) 0.0159(17) Uani 1 1 d . . .
O39 O 0.3772(4) 0.2144(2) 0.8362(3) 0.0148(8) Uani 1 1 d . . .
C39 C -0.1712(5) 0.5345(3) 1.2077(4) 0.0161(17) Uani 1 1 d . . .
O40 O 0.2702(4) 0.1082(2) 0.7970(3) 0.0156(12) Uani 1 1 d . . .
C40 C -0.2577(6) 0.5203(4) 1.2007(4) 0.0178(17) Uani 1 1 d . . .
O41 O -0.1611(4) 0.0171(3) 0.6860(3) 0.0206(14) Uani 1 1 d . . .
C41 C -0.1457(6) 0.5946(4) 1.2391(4) 0.023(2) Uani 1 1 d . . .
O42 O 0.4898(4) 0.1627(3) 0.7892(3) 0.0211(13) Uani 1 1 d . . .
C42 C -0.0613(7) 0.6347(4) 1.2581(5) 0.034(3) Uani 1 1 d . . .
H42B H -0.0650 0.6729 1.2753 0.050 Uiso 1 1 calc R . .
H42C H -0.0441 0.6273 1.2264 0.050 Uiso 1 1 calc R . .
H42D H -0.0215 0.6291 1.2847 0.050 Uiso 1 1 calc R . .
C43 C -0.3467(6) 0.5812(4) 1.2416(4) 0.026(2) Uani 1 1 d . . .
O43 O 0.0041(10) 0.7649(9) 0.4850(9) 0.078(9) Uani 0.63(4) 1 d P . .
O44 O 0.0949(7) 0.7035(4) 0.5207(4) 0.052(2) Uani 1 1 d . . .
C44 C -0.3982(7) 0.5408(5) 1.2465(5) 0.031(2) Uani 1 1 d . . .
H44A H -0.3879 0.5058 1.2379 0.037 Uiso 1 1 calc R . .
O45 O 0.0972(4) 0.7549(3) 0.6271(4) 0.0305(17) Uani 1 1 d . . .
C45 C -0.4657(7) 0.5536(6) 1.2644(5) 0.039(3) Uani 1 1 d . . .
H45A H -0.5015 0.5267 1.2664 0.047 Uiso 1 1 calc R . .
O46 O 0.2958(5) 0.9536(3) 1.2878(4) 0.041(2) Uani 1 1 d . . .
C46 C -0.4785(7) 0.6072(6) 1.2791(5) 0.036(3) Uani 1 1 d . . .
H46A H -0.5217 0.6164 1.2924 0.043 Uiso 1 1 calc R . .
O47 O -0.6200(4) 0.8610(3) 1.2531(3) 0.0249(15) Uani 1 1 d . . .
H47A H -0.5806 0.8529 1.2430 0.037 Uiso 1 1 calc R . .
C47 C -0.4278(7) 0.6461(5) 1.2741(5) 0.0377(19) Uani 1 1 d . . .
H47B H -0.4364 0.6819 1.2847 0.045 Uiso 1 1 calc R . .
O48 O -0.2767(4) 0.6424(3) 0.9613(3) 0.0306(17) Uani 1 1 d . . .
C48 C -0.3638(7) 0.6331(5) 1.2535(5) 0.0377(19) Uani 1 1 d . . .
H48A H -0.3324 0.6589 1.2476 0.045 Uiso 1 1 calc R . .
O49 O 0.9877(5) 0.6967(4) 0.6592(4) 0.042(2) Uani 1 1 d . . .
C49 C -0.1380(5) 0.2550(3) 0.9190(4) 0.0144(16) Uani 1 1 d . . .
O50 O 0.5708(4) 0.5975(3) 0.8595(3) 0.0250(15) Uani 1 1 d . . .
C50 C -0.1889(5) 0.2271(4) 0.9378(4) 0.0156(16) Uani 1 1 d . . .
C51 C -0.1721(5) 0.2431(3) 0.9951(4) 0.0139(16) Uani 1 1 d . . .
C52 C -0.2522(5) 0.1832(3) 0.8883(4) 0.0137(16) Uani 1 1 d . . .
C53 C -0.3229(6) 0.1392(4) 0.8812(4) 0.023(2) Uani 1 1 d . . .
H53A H -0.3577 0.1182 0.8425 0.035 Uiso 1 1 calc R . .
H53B H -0.3550 0.1574 0.9035 0.035 Uiso 1 1 calc R . .
H53C H -0.3011 0.1140 0.8930 0.035 Uiso 1 1 calc R . .
C54 C -0.1484(5) 0.2364(4) 0.8219(4) 0.0175(17) Uani 1 1 d . . .
C55 C -0.1465(5) 0.1912(4) 0.7751(4) 0.0168(17) Uani 1 1 d . . .
H55A H -0.1613 0.1549 0.7704 0.020 Uiso 1 1 calc R . .
C56 C -0.1225(6) 0.1991(4) 0.7346(4) 0.025(2) Uani 1 1 d . . .
H56A H -0.1232 0.1683 0.7023 0.030 Uiso 1 1 calc R . .
C57 C -0.0974(6) 0.2541(4) 0.7434(4) 0.026(2) Uani 1 1 d . . .
H57A H -0.0795 0.2600 0.7173 0.032 Uiso 1 1 calc R . .
C58 C -0.0989(7) 0.3002(4) 0.7914(4) 0.025(2) Uani 1 1 d . . .
H58A H -0.0831 0.3366 0.7965 0.031 Uiso 1 1 calc R . .
C59 C -0.1244(6) 0.2920(4) 0.8320(4) 0.0213(19) Uani 1 1 d . . .
H59A H -0.1251 0.3223 0.8641 0.026 Uiso 1 1 calc R . .
C60 C -0.2231(6) 0.2102(4) 1.0139(4) 0.0201(19) Uani 1 1 d . . .
H60A H -0.2785 0.2156 1.0065 0.024 Uiso 1 1 calc R . .
H60B H -0.2281 0.1703 0.9919 0.024 Uiso 1 1 calc R . .
C61 C -0.1860(6) 0.2276(4) 1.0748(4) 0.0175(17) Uani 1 1 d . . .
H61A H -0.2078 0.1969 1.0807 0.021 Uiso 1 1 calc R . .
H61B H -0.1265 0.2328 1.0841 0.021 Uiso 1 1 calc R . .
C62 C -0.2016(5) 0.2802(4) 1.1142(4) 0.0169(17) Uani 1 1 d . . .
C63 C -0.1728(5) 0.2993(4) 1.1729(4) 0.0161(17) Uani 1 1 d . . .
C64 C -0.2000(5) 0.3415(4) 1.2102(4) 0.0183(18) Uani 1 1 d . . .
C65 C -0.1238(5) 0.2793(4) 1.2051(4) 0.0172(17) Uani 1 1 d . . .
C66 C -0.0803(6) 0.2341(4) 1.1891(4) 0.0228(19) Uani 1 1 d . . .
H66A H -0.0531 0.2310 1.2215 0.034 Uiso 1 1 calc R . .
H66B H -0.0398 0.2432 1.1742 0.034 Uiso 1 1 calc R . .
H66C H -0.1199 0.1988 1.1613 0.034 Uiso 1 1 calc R . .
C67 C -0.1777(5) 0.3789(3) 1.3134(3) 0.0149(16) Uani 1 1 d . . .
C68 C -0.2061(5) 0.4265(4) 1.3230(4) 0.0173(17) Uani 1 1 d . . .
H68A H -0.2179 0.4373 1.2954 0.021 Uiso 1 1 calc R . .
C69 C -0.2170(5) 0.4581(4) 1.3739(4) 0.0212(19) Uani 1 1 d . . .
H69A H -0.2371 0.4897 1.3802 0.025 Uiso 1 1 calc R . .
C70 C -0.1977(6) 0.4420(4) 1.4152(4) 0.027(2) Uani 1 1 d . . .
H70A H -0.2028 0.4637 1.4498 0.032 Uiso 1 1 calc R . .
C71 C -0.1713(6) 0.3948(5) 1.4050(4) 0.026(2) Uani 1 1 d . . .
H71A H -0.1607 0.3837 1.4324 0.032 Uiso 1 1 calc R . .
C72 C -0.1598(6) 0.3623(5) 1.3543(4) 0.026(2) Uani 1 1 d . . .
H72A H -0.1406 0.3303 1.3481 0.031 Uiso 1 1 calc R . .
C73 C 0.3702(5) 0.6984(3) 0.7073(4) 0.0163(17) Uani 1 1 d . . .
C74 C 0.4023(5) 0.6526(3) 0.6822(4) 0.0142(16) Uani 1 1 d U . .
C75 C 0.4060(5) 0.6309(4) 0.6277(4) 0.0155(16) Uani 1 1 d U . .
C76 C 0.4223(5) 0.6335(3) 0.7231(4) 0.0142(16) Uani 1 1 d U . .
C77 C 0.4569(6) 0.5844(4) 0.7188(4) 0.0222(19) Uani 1 1 d U . .
H77A H 0.4588 0.5796 0.7509 0.033 Uiso 1 1 calc R . .
H77B H 0.5119 0.5914 0.7174 0.033 Uiso 1 1 calc R . .
H77C H 0.4220 0.5507 0.6854 0.033 Uiso 1 1 calc R . .
C78 C 0.3575(5) 0.7502(4) 0.8020(4) 0.0154(16) Uani 1 1 d U . .
C79 C 0.3070(6) 0.7820(4) 0.7890(4) 0.0188(18) Uani 1 1 d U . .
H79A H 0.2816 0.7734 0.7521 0.023 Uiso 1 1 calc R . .
C80 C 0.2954(6) 0.8276(4) 0.8334(4) 0.0213(19) Uani 1 1 d . . .
H80A H 0.2614 0.8488 0.8252 0.026 Uiso 1 1 calc R . .
C81 C 0.3327(6) 0.8414(4) 0.8883(4) 0.0222(19) Uani 1 1 d . . .
H81A H 0.3271 0.8731 0.9171 0.027 Uiso 1 1 calc R . .
C82 C 0.3791(6) 0.8071(4) 0.9002(4) 0.024(2) Uani 1 1 d . . .
H82A H 0.4012 0.8144 0.9371 0.029 Uiso 1 1 calc R . .
C83 C 0.3927(6) 0.7626(4) 0.8580(4) 0.0206(18) Uani 1 1 d . . .
H83A H 0.4251 0.7407 0.8666 0.025 Uiso 1 1 calc R . .
C84 C 0.4229(5) 0.5755(4) 0.5977(4) 0.0184(18) Uani 1 1 d . . .
H84A H 0.3752 0.5456 0.5879 0.022 Uiso 1 1 calc R . .
H84B H 0.4700 0.5727 0.6229 0.022 Uiso 1 1 calc R . .
C85 C 0.4411(5) 0.5659(3) 0.5450(4) 0.0148(16) Uani 1 1 d . . .
H85A H 0.4329 0.5258 0.5216 0.018 Uiso 1 1 calc R . .
H85B H 0.4021 0.5784 0.5242 0.018 Uiso 1 1 calc R . .
C86 C 0.5279(5) 0.5967(3) 0.5571(4) 0.0160(17) Uani 1 1 d . . .
C87 C 0.5584(5) 0.5866(3) 0.5115(4) 0.0161(17) Uani 1 1 d . . .
C88 C 0.6448(6) 0.6039(3) 0.5206(3) 0.0157(17) Uani 1 1 d . . .
C89 C 0.5188(6) 0.5573(3) 0.4526(4) 0.0195(19) Uani 1 1 d . . .
C90 C 0.4278(6) 0.5292(4) 0.4176(4) 0.028(2) Uani 1 1 d . . .
H90A H 0.4217 0.5116 0.3786 0.043 Uiso 1 1 calc R . .
H90B H 0.3970 0.5571 0.4255 0.043 Uiso 1 1 calc R . .
H90C H 0.4071 0.5011 0.4266 0.043 Uiso 1 1 calc R . .
C91 C 0.7206(8) 0.5916(4) 0.4527(5) 0.0332(16) Uani 1 1 d U . .
C92 C 0.7994(7) 0.5955(4) 0.4852(5) 0.032(2) Uani 1 1 d U . .
H92A H 0.8061 0.5914 0.5170 0.038 Uiso 1 1 calc R . .
C93 C 0.8668(8) 0.6055(5) 0.4700(6) 0.037(3) Uani 1 1 d U . .
H93A H 0.9191 0.6076 0.4914 0.045 Uiso 1 1 calc R . .
C94 C 0.8574(8) 0.6125(4) 0.4216(5) 0.0332(16) Uani 1 1 d . . .
H94A H 0.9034 0.6212 0.4123 0.040 Uiso 1 1 calc R . .
C95 C 0.7805(9) 0.6063(5) 0.3899(5) 0.039(3) Uani 1 1 d U . .
H95A H 0.7736 0.6092 0.3575 0.047 Uiso 1 1 calc R . .
C96 C 0.7106(8) 0.5955(4) 0.4038(5) 0.031(2) Uani 1 1 d U . .
H96A H 0.6581 0.5910 0.3808 0.037 Uiso 1 1 calc R . .
C97 C 0.2869(5) 0.6710(4) 0.4834(4) 0.0162(17) Uani 1 1 d . . .
C98 C 0.3602(5) 0.6795(3) 0.4705(4) 0.0143(12) Uani 1 1 d . . .
C99 C 0.4408(5) 0.7118(3) 0.5129(4) 0.0143(12) Uani 1 1 d . . .
C100 C 0.3352(6) 0.6492(4) 0.4112(4) 0.0202(18) Uani 1 1 d . . .
C101 C 0.3827(6) 0.6420(4) 0.3720(4) 0.027(2) Uani 1 1 d . . .
H10C H 0.3452 0.6208 0.3341 0.040 Uiso 1 1 calc R . .
H10D H 0.4232 0.6222 0.3781 0.040 Uiso 1 1 calc R . .
H10E H 0.4103 0.6785 0.3788 0.040 Uiso 1 1 calc R . .
C102 C 0.1484(5) 0.6009(4) 0.4213(4) 0.0213(19) Uani 1 1 d . . .
C103 C 0.0810(6) 0.5894(5) 0.3770(4) 0.030(2) Uani 1 1 d . . .
H10F H 0.0851 0.6063 0.3549 0.036 Uiso 1 1 calc R . .
C104 C 0.0065(7) 0.5530(6) 0.3644(5) 0.043(3) Uani 1 1 d . . .
H10G H -0.0389 0.5455 0.3338 0.052 Uiso 1 1 calc R . .
C105 C -0.0011(7) 0.5278(6) 0.3967(5) 0.048(4) Uani 1 1 d . . .
H10H H -0.0520 0.5046 0.3891 0.058 Uiso 1 1 calc R . .
C106 C 0.0688(7) 0.5373(6) 0.4416(5) 0.046(4) Uani 1 1 d . . .
H10I H 0.0653 0.5186 0.4623 0.055 Uiso 1 1 calc R . .
C107 C 0.1429(7) 0.5746(5) 0.4546(5) 0.032(2) Uani 1 1 d . . .
H10J H 0.1887 0.5824 0.4851 0.038 Uiso 1 1 calc R . .
C108 C 0.5176(5) 0.7144(4) 0.4976(4) 0.0174(18) Uani 1 1 d . . .
H10K H 0.5034 0.7095 0.4600 0.021 Uiso 1 1 calc R . .
H10L H 0.5406 0.6838 0.4980 0.021 Uiso 1 1 calc R . .
C109 C 0.5822(5) 0.7705(4) 0.5381(4) 0.0165(17) Uani 1 1 d . . .
H10M H 0.6142 0.7798 0.5179 0.020 Uiso 1 1 calc R . .
H10N H 0.5536 0.7996 0.5510 0.020 Uiso 1 1 calc R . .
C110 C 0.6418(5) 0.7722(3) 0.5888(4) 0.0136(16) Uani 1 1 d . . .
C111 C 0.7033(5) 0.8225(3) 0.6297(4) 0.0143(16) Uani 1 1 d . . .
C112 C 0.7687(5) 0.8250(4) 0.6729(4) 0.0130(16) Uani 1 1 d . . .
C113 C 0.7208(5) 0.8784(4) 0.6353(4) 0.0172(12) Uani 1 1 d . . .
C114 C 0.6735(5) 0.8998(4) 0.5993(4) 0.0172(12) Uani 1 1 d . . .
H11B H 0.7000 0.9389 0.6136 0.026 Uiso 1 1 calc R . .
H11C H 0.6177 0.8958 0.5996 0.026 Uiso 1 1 calc R . .
H11D H 0.6727 0.8783 0.5616 0.026 Uiso 1 1 calc R . .
C115 C 0.8908(5) 0.9062(4) 0.7496(4) 0.0167(17) Uani 1 1 d . . .
C116 C 0.9130(5) 0.9643(4) 0.7835(4) 0.0191(18) Uani 1 1 d . . .
H11E H 0.8819 0.9861 0.7736 0.023 Uiso 1 1 calc R . .
C117 C 0.9825(6) 0.9903(4) 0.8329(4) 0.0214(19) Uani 1 1 d . . .
H11F H 0.9976 1.0292 0.8558 0.026 Uiso 1 1 calc R . .
C118 C 1.0286(6) 0.9570(4) 0.8472(4) 0.024(2) Uani 1 1 d . . .
H11G H 1.0739 0.9738 0.8803 0.029 Uiso 1 1 calc R . .
C119 C 1.0073(6) 0.8992(4) 0.8124(4) 0.0215(19) Uani 1 1 d . . .
H11H H 1.0388 0.8774 0.8218 0.026 Uiso 1 1 calc R . .
C120 C 0.9392(5) 0.8740(4) 0.7635(4) 0.0164(17) Uani 1 1 d . . .
H12D H 0.9257 0.8353 0.7399 0.020 Uiso 1 1 calc R . .
C121 C 0.4838(5) 0.8722(3) 0.6642(4) 0.0143(16) Uani 1 1 d . . .
C122 C 0.5524(5) 0.8762(3) 0.7070(4) 0.0156(17) Uani 1 1 d . . .
C123 C 0.5512(5) 0.8331(3) 0.7244(4) 0.0139(16) Uani 1 1 d . . .
C124 C 0.6103(5) 0.9282(4) 0.7276(4) 0.0156(16) Uani 1 1 d . . .
C125 C 0.6925(6) 0.9551(4) 0.7727(4) 0.0210(19) Uani 1 1 d . . .
H12E H 0.7163 0.9906 0.7758 0.032 Uiso 1 1 calc R . .
H12F H 0.7285 0.9308 0.7640 0.032 Uiso 1 1 calc R . .
H12G H 0.6860 0.9613 0.8076 0.032 Uiso 1 1 calc R . .
C126 C 0.4558(5) 0.9412(4) 0.6289(4) 0.0146(16) Uani 1 1 d . . .
C127 C 0.3925(5) 0.9037(4) 0.5791(4) 0.0185(17) Uani 1 1 d . . .
H12H H 0.3826 0.8650 0.5661 0.022 Uiso 1 1 calc R . .
C128 C 0.3446(6) 0.9244(4) 0.5491(4) 0.024(2) Uani 1 1 d . . .
H12I H 0.3017 0.8996 0.5158 0.029 Uiso 1 1 calc R . .
C129 C 0.3599(6) 0.9822(4) 0.5684(4) 0.0214(19) Uani 1 1 d . . .
H12J H 0.3277 0.9960 0.5477 0.026 Uiso 1 1 calc R . .
C130 C 0.4235(6) 1.0195(4) 0.6186(5) 0.027(2) Uani 1 1 d . . .
H13D H 0.4335 1.0582 0.6315 0.033 Uiso 1 1 calc R . .
C131 C 0.4714(6) 0.9995(4) 0.6492(4) 0.022(2) Uani 1 1 d . . .
H13E H 0.5136 1.0244 0.6830 0.027 Uiso 1 1 calc R . .
C132 C 0.6154(6) 0.8446(4) 0.7766(4) 0.0181(17) Uani 1 1 d . . .
H13F H 0.6145 0.8793 0.8071 0.022 Uiso 1 1 calc R . .
H13G H 0.6695 0.8503 0.7726 0.022 Uiso 1 1 calc R . .
C133 C 0.6044(5) 0.7980(4) 0.7920(4) 0.0162(17) Uani 1 1 d . . .
H13H H 0.6345 0.8132 0.8316 0.019 Uiso 1 1 calc R . .
H13I H 0.5461 0.7845 0.7855 0.019 Uiso 1 1 calc R . .
C134 C 0.6349(5) 0.7494(3) 0.7590(3) 0.0125(9) Uani 1 1 d . . .
C135 C 0.6479(5) 0.7078(3) 0.7753(3) 0.0125(9) Uani 1 1 d . . .
C136 C 0.6839(5) 0.6642(3) 0.7477(3) 0.0125(9) Uani 1 1 d . . .
C137 C 0.6360(5) 0.7007(4) 0.8210(3) 0.0142(16) Uani 1 1 d . . .
C138 C 0.6047(6) 0.7352(4) 0.8653(4) 0.0218(19) Uani 1 1 d . . .
H13J H 0.5908 0.7144 0.8836 0.033 Uiso 1 1 calc R . .
H13K H 0.5562 0.7439 0.8489 0.033 Uiso 1 1 calc R . .
H13L H 0.6469 0.7696 0.8922 0.033 Uiso 1 1 calc R . .
C139 C 0.7222(5) 0.5868(4) 0.7678(4) 0.0173(18) Uani 1 1 d . . .
C140 C 0.7282(5) 0.5519(4) 0.7160(4) 0.0191(18) Uani 1 1 d . . .
H14C H 0.7128 0.5602 0.6868 0.023 Uiso 1 1 calc R . .
C141 C 0.7567(6) 0.5055(4) 0.7084(4) 0.025(2) Uani 1 1 d . . .
H14D H 0.7607 0.4823 0.6738 0.030 Uiso 1 1 calc R . .
C142 C 0.7802(6) 0.4922(4) 0.7524(5) 0.030(2) Uani 1 1 d . . .
H14E H 0.7980 0.4599 0.7468 0.036 Uiso 1 1 calc R . .
C143 C 0.7761(6) 0.5282(5) 0.8036(5) 0.028(2) Uani 1 1 d . . .
H14F H 0.7928 0.5205 0.8332 0.034 Uiso 1 1 calc R . .
C144 C 0.7480(6) 0.5752(4) 0.8119(4) 0.024(2) Uani 1 1 d . . .
H14G H 0.7461 0.5992 0.8469 0.029 Uiso 1 1 calc R . .
C145 C 0.0158(5) 0.1584(3) 0.8188(3) 0.0126(15) Uani 1 1 d U . .
C146 C 0.0726(5) 0.1989(3) 0.8159(3) 0.0121(11) Uani 1 1 d . . .
C147 C 0.0872(5) 0.1902(3) 0.7659(3) 0.0121(11) Uani 1 1 d . . .
C148 C 0.1025(5) 0.2468(3) 0.8707(4) 0.0149(16) Uani 1 1 d . . .
C149 C 0.1616(6) 0.3033(4) 0.8930(4) 0.0176(17) Uani 1 1 d . . .
H14H H 0.1720 0.3253 0.9324 0.026 Uiso 1 1 calc R . .
H14I H 0.1377 0.3226 0.8740 0.026 Uiso 1 1 calc R . .
H14J H 0.2130 0.2980 0.8869 0.026 Uiso 1 1 calc R . .
C150 C -0.0250(5) 0.1585(4) 0.8980(4) 0.0141(16) Uani 1 1 d . . .
C151 C 0.0064(6) 0.1808(4) 0.9569(4) 0.0178(17) Uani 1 1 d . . .
H15A H 0.0535 0.2112 0.9785 0.021 Uiso 1 1 calc R . .
C152 C -0.0327(6) 0.1574(4) 0.9820(4) 0.023(2) Uani 1 1 d . . .
H15B H -0.0121 0.1725 1.0207 0.027 Uiso 1 1 calc R . .
C153 C -0.1021(6) 0.1120(4) 0.9509(4) 0.024(2) Uani 1 1 d . . .
H15C H -0.1278 0.0961 0.9683 0.028 Uiso 1 1 calc R . .
C154 C -0.1331(6) 0.0902(4) 0.8930(4) 0.024(2) Uani 1 1 d . . .
H15D H -0.1792 0.0590 0.8717 0.029 Uiso 1 1 calc R . .
C155 C -0.0968(5) 0.1141(4) 0.8665(4) 0.0177(18) Uani 1 1 d . . .
H15E H -0.1202 0.1005 0.8281 0.021 Uiso 1 1 calc R . .
C156 C 0.1336(6) 0.2401(3) 0.7647(4) 0.0156(16) Uani 1 1 d . . .
H15F H 0.1869 0.2563 0.7947 0.019 Uiso 1 1 calc R . .
H15G H 0.1028 0.2684 0.7727 0.019 Uiso 1 1 calc R . .
C157 C 0.1489(5) 0.2284(3) 0.7108(4) 0.0147(16) Uani 1 1 d . . .
H15H H 0.0996 0.2022 0.6794 0.018 Uiso 1 1 calc R . .
H15I H 0.1586 0.2633 0.7090 0.018 Uiso 1 1 calc R . .
C158 C 0.2213(5) 0.2044(3) 0.7055(3) 0.0132(11) Uani 1 1 d . . .
C159 C 0.2634(5) 0.2067(3) 0.6692(3) 0.0132(11) Uani 1 1 d . . .
C160 C 0.3325(5) 0.1854(4) 0.6635(3) 0.0151(17) Uani 1 1 d . . .
C161 C 0.2487(5) 0.2302(3) 0.6315(3) 0.0135(16) Uani 1 1 d . . .
C162 C 0.1846(6) 0.2589(4) 0.6199(4) 0.0212(19) Uani 1 1 d . . .
H16B H 0.1863 0.2647 0.5888 0.032 Uiso 1 1 calc R . .
H16C H 0.1954 0.2948 0.6523 0.032 Uiso 1 1 calc R . .
H16D H 0.1308 0.2360 0.6110 0.032 Uiso 1 1 calc R . .
C163 C 0.4076(6) 0.1741(4) 0.5950(4) 0.0211(19) Uani 1 1 d . . .
C164 C 0.4032(7) 0.1166(5) 0.5724(5) 0.029(2) Uani 1 1 d . . .
H16E H 0.3665 0.0932 0.5779 0.035 Uiso 1 1 calc R . .
C165 C 0.4539(7) 0.0940(5) 0.5413(5) 0.0294(16) Uani 1 1 d . . .
H16F H 0.4517 0.0558 0.5266 0.035 Uiso 1 1 calc R . .
C166 C 0.5076(7) 0.1294(5) 0.5327(5) 0.030(2) Uani 1 1 d . . .
H16G H 0.5421 0.1149 0.5127 0.037 Uiso 1 1 calc R . .
C167 C 0.5098(6) 0.1859(5) 0.5537(5) 0.030(2) Uani 1 1 d . . .
H16H H 0.5454 0.2091 0.5474 0.036 Uiso 1 1 calc R . .
C168 C 0.4594(7) 0.2083(5) 0.5843(5) 0.0294(16) Uani 1 1 d . . .
H16I H 0.4603 0.2462 0.5975 0.035 Uiso 1 1 calc R . .
C169 C -0.0567(5) 0.0947(4) 0.6006(4) 0.0156(17) Uani 1 1 d . . .
C170 C 0.0109(5) 0.0812(3) 0.5821(3) 0.0135(16) Uani 1 1 d . . .
C171 C 0.0569(5) 0.0458(3) 0.5943(4) 0.0156(17) Uani 1 1 d . . .
C172 C 0.0193(6) 0.1082(4) 0.5492(4) 0.0209(19) Uani 1 1 d . . .
C173 C 0.0776(7) 0.1083(4) 0.5192(4) 0.029(2) Uani 1 1 d . . .
H17A H 0.0706 0.1343 0.5048 0.043 Uiso 1 1 calc R . .
H17B H 0.0669 0.0711 0.4887 0.043 Uiso 1 1 calc R . .
H17C H 0.1335 0.1197 0.5444 0.043 Uiso 1 1 calc R . .
C174 C -0.1454(8) 0.1584(5) 0.5875(6) 0.041(2) Uani 1 1 d . . .
C175 C -0.2144(6) 0.1373(5) 0.5959(4) 0.029(2) Uani 1 1 d . . .
H17D H -0.2210 0.1030 0.5960 0.035 Uiso 1 1 calc R . .
C176 C -0.2744(8) 0.1668(6) 0.6042(4) 0.044(3) Uani 1 1 d . . .
H17E H -0.3213 0.1527 0.6098 0.053 Uiso 1 1 calc R . .
C177 C -0.2621(9) 0.2175(6) 0.6039(6) 0.050(4) Uani 1 1 d . . .
H17F H -0.3011 0.2380 0.6103 0.060 Uiso 1 1 calc R . .
C178 C -0.1961(8) 0.2388(5) 0.5949(5) 0.041(2) Uani 1 1 d . . .
H17G H -0.1903 0.2732 0.5947 0.049 Uiso 1 1 calc R . .
C179 C -0.1358(8) 0.2087(5) 0.5857(5) 0.037(3) Uani 1 1 d . . .
H17H H -0.0904 0.2223 0.5785 0.045 Uiso 1 1 calc R . .
C180 C 0.1200(5) 0.0256(4) 0.5676(4) 0.0138(16) Uani 1 1 d . . .
H18E H 0.1654 0.0579 0.5795 0.017 Uiso 1 1 calc R . .
H18F H 0.0944 0.0084 0.5272 0.017 Uiso 1 1 calc R . .
C181 C 0.1545(5) -0.0165(3) 0.5819(4) 0.0160(16) Uani 1 1 d . . .
H18G H 0.1778 -0.0379 0.5539 0.019 Uiso 1 1 calc R . .
H18H H 0.1095 -0.0429 0.5805 0.019 Uiso 1 1 calc R . .
C182 C 0.2209(5) 0.0113(3) 0.6394(4) 0.0146(16) Uani 1 1 d . . .
C183 C 0.2551(5) -0.0215(3) 0.6618(4) 0.0137(16) Uani 1 1 d . . .
C184 C 0.3276(5) 0.0015(4) 0.7088(4) 0.0159(17) Uani 1 1 d . . .
C185 C 0.2330(5) -0.0812(4) 0.6416(4) 0.0143(16) Uani 1 1 d . . .
C186 C 0.1626(6) -0.1269(4) 0.5921(4) 0.0190(18) Uani 1 1 d . . .
H18I H 0.1639 -0.1625 0.5911 0.029 Uiso 1 1 calc R . .
H18J H 0.1679 -0.1285 0.5584 0.029 Uiso 1 1 calc R . .
H18K H 0.1109 -0.1190 0.5952 0.029 Uiso 1 1 calc R . .
C187 C 0.4055(5) -0.0443(3) 0.7595(4) 0.0136(16) Uani 1 1 d . . .
C188 C 0.3939(5) -0.0905(4) 0.7703(4) 0.0170(17) Uani 1 1 d . . .
H18L H 0.3475 -0.1213 0.7478 0.020 Uiso 1 1 calc R . .
C189 C 0.4523(6) -0.0889(4) 0.8147(4) 0.024(2) Uani 1 1 d . . .
H18M H 0.4443 -0.1186 0.8224 0.029 Uiso 1 1 calc R . .
C190 C 0.5231(6) -0.0440(4) 0.8482(4) 0.0226(19) Uani 1 1 d . . .
H19A H 0.5621 -0.0435 0.8782 0.027 Uiso 1 1 calc R . .
C191 C 0.5343(5) 0.0002(4) 0.8359(4) 0.0179(17) Uani 1 1 d . . .
H19B H 0.5808 0.0309 0.8583 0.021 Uiso 1 1 calc R . .
C192 C 0.4779(6) -0.0007(4) 0.7914(4) 0.0179(17) Uani 1 1 d . . .
H19C H 0.4881 0.0280 0.7825 0.021 Uiso 1 1 calc R . .
C193 C 0.0023(5) -0.0680(4) 0.6763(4) 0.0159(17) Uani 1 1 d . . .
C194 C 0.0791(5) -0.0488(3) 0.7204(4) 0.0139(16) Uani 1 1 d . . .
C195 C 0.1158(5) 0.0094(4) 0.7594(4) 0.0170(17) Uani 1 1 d . . .
C196 C 0.1009(6) -0.0990(4) 0.7172(4) 0.0190(18) Uani 1 1 d . . .
C197 C 0.1730(6) -0.1042(4) 0.7546(4) 0.0209(19) Uani 1 1 d . . .
H19D H 0.1744 -0.1430 0.7392 0.031 Uiso 1 1 calc R . .
H19E H 0.1679 -0.0915 0.7909 0.031 Uiso 1 1 calc R . .
H19F H 0.2232 -0.0816 0.7578 0.031 Uiso 1 1 calc R . .
C198 C -0.0865(6) -0.1665(3) 0.6062(4) 0.0180(17) Uani 1 1 d . . .
C199 C -0.1361(5) -0.1545(4) 0.5675(4) 0.0192(18) Uani 1 1 d . . .
H19G H -0.1234 -0.1185 0.5712 0.023 Uiso 1 1 calc R . .
C200 C -0.2041(6) -0.1955(4) 0.5236(4) 0.023(2) Uani 1 1 d . . .
H20C H -0.2371 -0.1873 0.4978 0.028 Uiso 1 1 calc R . .
C201 C -0.2229(6) -0.2497(4) 0.5183(4) 0.028(2) Uani 1 1 d . . .
H20D H -0.2671 -0.2780 0.4879 0.033 Uiso 1 1 calc R . .
C202 C -0.1759(6) -0.2608(4) 0.5580(5) 0.028(2) Uani 1 1 d . . .
H20E H -0.1909 -0.2961 0.5555 0.033 Uiso 1 1 calc R . .
C203 C -0.1069(6) -0.2205(4) 0.6015(4) 0.0206(18) Uani 1 1 d . . .
H20F H -0.0742 -0.2289 0.6273 0.025 Uiso 1 1 calc R . .
C204 C 0.1867(6) 0.0272(4) 0.8116(4) 0.0192(18) Uani 1 1 d . . .
H20G H 0.2357 0.0201 0.8018 0.023 Uiso 1 1 calc R . .
H20H H 0.1740 0.0041 0.8284 0.023 Uiso 1 1 calc R . .
C205 C 0.2066(5) 0.0900(4) 0.8553(4) 0.0191(18) Uani 1 1 d . . .
H20I H 0.1549 0.1000 0.8568 0.023 Uiso 1 1 calc R . .
H20J H 0.2371 0.0953 0.8919 0.023 Uiso 1 1 calc R . .
C206 C 0.2567(5) 0.1290(4) 0.8424(4) 0.0147(16) Uani 1 1 d . . .
C207 C 0.2901(5) 0.1868(3) 0.8813(4) 0.0117(15) Uani 1 1 d . . .
C208 C 0.3469(5) 0.2246(3) 0.8752(3) 0.0110(14) Uani 1 1 d . . .
C209 C 0.2841(6) 0.2204(4) 0.9353(4) 0.0185(18) Uani 1 1 d . . .
C210 C 0.2362(6) 0.2057(4) 0.9669(4) 0.023(2) Uani 1 1 d . . .
H21B H 0.2418 0.2392 1.0004 0.035 Uiso 1 1 calc R . .
H21C H 0.2574 0.1790 0.9767 0.035 Uiso 1 1 calc R . .
H21D H 0.1786 0.1893 0.9440 0.035 Uiso 1 1 calc R . .
C211 C 0.4211(6) 0.3283(4) 0.9371(4) 0.0221(19) Uani 1 1 d . . .
C212 C 0.4601(6) 0.3671(4) 0.9930(5) 0.028(2) Uani 1 1 d . . .
H21E H 0.4523 0.3585 1.0203 0.034 Uiso 1 1 calc R . .
C213 C 0.5120(7) 0.4200(5) 1.0087(6) 0.039(3) Uani 1 1 d . . .
H21F H 0.5361 0.4472 1.0462 0.047 Uiso 1 1 calc R . .
C214 C 0.5260(7) 0.4303(4) 0.9680(6) 0.040(3) Uani 1 1 d . . .
H21G H 0.5606 0.4649 0.9783 0.048 Uiso 1 1 calc R . .
C215 C 0.4906(9) 0.3914(5) 0.9126(6) 0.046(3) Uani 1 1 d . . .
H21H H 0.5016 0.3994 0.8856 0.055 Uiso 1 1 calc R . .
C216 C 0.4370(7) 0.3388(4) 0.8964(5) 0.030(2) Uani 1 1 d . . .
H21I H 0.4129 0.3119 0.8588 0.036 Uiso 1 1 calc R . .
C217 C -0.6226(8) 0.8456(6) 1.2967(5) 0.040(3) Uani 1 1 d . . .
H21J H -0.6753 0.8479 1.3028 0.049 Uiso 1 1 calc R . .
H21K H -0.5789 0.8730 1.3315 0.049 Uiso 1 1 calc R . .
C218 C -0.6126(16) 0.7874(7) 1.2830(7) 0.091(8) Uani 1 1 d . . .
H21L H -0.6229 0.7780 1.3104 0.136 Uiso 1 1 calc R . .
H21M H -0.5571 0.7866 1.2832 0.136 Uiso 1 1 calc R . .
H21N H -0.6515 0.7605 1.2465 0.136 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'
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'
Tb Tb -0.1723 4.1537 '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
O1 Tb1 O5 112.4(2) . . ?
O1 Tb1 O9 107.3(2) . . ?
O5 Tb1 O9 125.6(2) . . ?
O1 Tb1 O10 161.1(2) . . ?
O5 Tb1 O10 78.3(2) . . ?
O9 Tb1 O10 75.6(2) . . ?
O1 Tb1 O13 76.9(2) . . ?
O5 Tb1 O13 76.7(2) . . ?
O9 Tb1 O13 77.7(2) . . ?
O10 Tb1 O13 121.5(2) . . ?
O1 Tb1 O6 79.7(2) . . ?
O5 Tb1 O6 74.4(2) . . ?
O9 Tb1 O6 149.9(2) . . ?
O10 Tb1 O6 88.9(2) . . ?
O13 Tb1 O6 132.0(2) . . ?
O1 Tb1 O2 76.8(2) . . ?
O5 Tb1 O2 145.9(2) . . ?
O9 Tb1 O2 77.9(2) . . ?
O10 Tb1 O2 85.9(2) . . ?
O13 Tb1 O2 136.5(2) . . ?
O6 Tb1 O2 75.3(2) . . ?
C1 O1 Tb1 126.6(6) . . ?
C1 N1 N2 111.3(7) . . ?
C1 N1 C6 127.7(7) . . ?
N2 N1 C6 120.4(7) . . ?
O1 C1 C2 133.3(8) . . ?
O1 C1 N1 120.8(8) . . ?
C2 C1 N1 105.9(7) . . ?
O3 Tb2 O11 124.3(2) . . ?
O3 Tb2 O7 122.1(2) . . ?
O11 Tb2 O7 96.3(2) . . ?
O3 Tb2 O4 74.9(2) . . ?
O11 Tb2 O4 150.7(2) . . ?
O7 Tb2 O4 88.8(2) . . ?
O3 Tb2 O8 144.4(2) . . ?
O11 Tb2 O8 78.6(2) . . ?
O7 Tb2 O8 75.3(2) . . ?
O4 Tb2 O8 74.8(2) . . ?
O3 Tb2 O12 75.2(2) . . ?
O11 Tb2 O12 75.9(2) . . ?
O7 Tb2 O12 161.6(2) . . ?
O4 Tb2 O12 90.3(2) . . ?
O8 Tb2 O12 86.8(2) . . ?
O3 Tb2 O14 75.1(2) . . ?
O11 Tb2 O14 76.0(2) . . ?
O7 Tb2 O14 77.9(2) . . ?
O4 Tb2 O14 133.2(2) . . ?
O8 Tb2 O14 140.4(2) . . ?
O12 Tb2 O14 115.3(2) . . ?
C3 O2 Tb1 135.6(6) . . ?
C4 N2 N1 105.8(7) . . ?
C1 C2 C3 122.7(7) . . ?
C1 C2 C4 105.5(7) . . ?
C3 C2 C4 131.7(8) . . ?
O15 Tb3 O23 122.5(2) . . ?
O15 Tb3 O16 74.9(2) . . ?
O23 Tb3 O16 149.8(2) . . ?
O15 Tb3 O19 115.6(2) . . ?
O23 Tb3 O19 109.0(2) . . ?
O16 Tb3 O19 79.2(2) . . ?
O15 Tb3 O20 148.0(2) . . ?
O23 Tb3 O20 76.1(2) . . ?
O16 Tb3 O20 78.2(2) . . ?
O19 Tb3 O20 75.4(2) . . ?
O15 Tb3 O24 74.5(2) . . ?
O23 Tb3 O24 74.4(2) . . ?
O16 Tb3 O24 89.1(2) . . ?
O19 Tb3 O24 161.3(2) . . ?
O20 Tb3 O24 88.0(2) . . ?
O15 Tb3 O27 75.9(2) . . ?
O23 Tb3 O27 74.0(2) . . ?
O16 Tb3 O27 136.2(2) . . ?
O19 Tb3 O27 84.8(2) . . ?
O20 Tb3 O27 136.1(2) . . ?
O24 Tb3 O27 113.5(2) . . ?
C16 O3 Tb2 128.1(5) . . ?
O2 C3 C2 120.6(8) . . ?
O2 C3 C12 118.2(7) . . ?
C2 C3 C12 121.2(7) . . ?
C16 N3 N4 111.0(6) . . ?
C16 N3 C19 128.1(7) . . ?
N4 N3 C19 120.6(7) . . ?
O17 Tb4 O25 109.5(2) . . ?
O17 Tb4 O22 116.0(2) . . ?
O25 Tb4 O22 121.0(2) . . ?
O17 Tb4 O28 80.4(2) . . ?
O25 Tb4 O28 74.0(2) . . ?
O22 Tb4 O28 78.7(2) . . ?
O17 Tb4 O21 78.2(2) . . ?
O25 Tb4 O21 151.9(2) . . ?
O22 Tb4 O21 75.1(2) . . ?
O28 Tb4 O21 134.0(2) . . ?
O17 Tb4 O26 157.6(2) . . ?
O25 Tb4 O26 74.5(2) . . ?
O22 Tb4 O26 77.1(2) . . ?
O28 Tb4 O26 121.2(2) . . ?
O21 Tb4 O26 88.7(2) . . ?
O17 Tb4 O18 74.8(2) . . ?
O25 Tb4 O18 77.6(2) . . ?
O22 Tb4 O18 148.2(2) . . ?
O28 Tb4 O18 133.1(2) . . ?
O21 Tb4 O18 78.5(2) . . ?
O26 Tb4 O18 84.8(2) . . ?
C14 O4 Tb2 137.3(5) . . ?
N2 C4 C2 111.5(8) . . ?
N2 C4 C5 118.3(7) . . ?
C2 C4 C5 130.2(8) . . ?
C17 N4 N3 107.2(7) . . ?
O29 Tb5 O37 118.92(19) . . ?
O29 Tb5 O38 75.6(2) . . ?
O37 Tb5 O38 75.3(2) . . ?
O29 Tb5 O33 112.0(2) . . ?
O37 Tb5 O33 116.4(2) . . ?
O38 Tb5 O33 155.7(2) . . ?
O29 Tb5 O34 150.3(2) . . ?
O37 Tb5 O34 78.10(19) . . ?
O38 Tb5 O34 86.9(2) . . ?
O33 Tb5 O34 75.7(2) . . ?
O29 Tb5 O30 75.6(2) . . ?
O37 Tb5 O30 151.1(2) . . ?
O38 Tb5 O30 85.7(2) . . ?
O33 Tb5 O30 74.6(2) . . ?
O34 Tb5 O30 79.4(2) . . ?
O29 Tb5 O41 77.2(2) . . ?
O37 Tb5 O41 73.2(2) . . ?
O38 Tb5 O41 120.1(2) . . ?
O33 Tb5 O41 84.2(2) . . ?
O34 Tb5 O41 132.4(2) . . ?
O30 Tb5 O41 135.7(2) . . ?
C25 O5 Tb1 131.5(6) . . ?
N6 N5 C25 111.8(7) . . ?
N6 N5 C30 121.4(6) . . ?
C25 N5 C30 126.8(7) . . ?
O35 Tb6 O39 123.0(2) . . ?
O35 Tb6 O31 115.0(2) . . ?
O39 Tb6 O31 109.1(2) . . ?
O35 Tb6 O40 75.7(2) . . ?
O39 Tb6 O40 74.8(2) . . ?
O31 Tb6 O40 160.0(2) . . ?
O35 Tb6 O32 147.8(2) . . ?
O39 Tb6 O32 75.1(2) . . ?
O31 Tb6 O32 76.8(2) . . ?
O40 Tb6 O32 85.6(2) . . ?
O35 Tb6 O36 75.0(2) . . ?
O39 Tb6 O36 150.0(2) . . ?
O31 Tb6 O36 78.3(2) . . ?
O40 Tb6 O36 89.0(2) . . ?
O32 Tb6 O36 78.7(2) . . ?
O35 Tb6 O42 78.4(2) . . ?
O39 Tb6 O42 74.4(2) . . ?
O31 Tb6 O42 81.5(2) . . ?
O40 Tb6 O42 118.1(2) . . ?
O32 Tb6 O42 133.8(2) . . ?
O36 Tb6 O42 135.4(2) . . ?
C27 O6 Tb1 138.8(6) . . ?
C28 N6 N5 106.7(6) . . ?
C11 C6 N1 120.8(8) . . ?
C11 C6 C7 120.0(9) . . ?
N1 C6 C7 119.2(9) . . ?
C40 O7 Tb2 130.6(6) . . ?
C40 N7 N8 113.2(8) . . ?
C40 N7 C43 128.6(8) . . ?
N8 N7 C43 117.5(8) . . ?
C8 C7 C6 119.4(10) . . ?
C38 O8 Tb2 137.5(6) . . ?
C41 N8 N7 104.9(8) . . ?
C7 C8 C9 121.1(10) . . ?
C49 O9 Tb1 130.3(6) . . ?
C49 N9 N10 113.1(7) . . ?
C49 N9 C54 128.7(7) . . ?
N10 N9 C54 118.1(7) . . ?
C10 C9 C8 118.8(9) . . ?
C51 O10 Tb1 138.3(6) . . ?
C52 N10 N9 106.1(7) . . ?
C9 C10 C11 121.8(11) . . ?
C64 O11 Tb2 128.7(6) . . ?
C64 N11 N12 110.0(8) . . ?
C64 N11 C67 129.3(8) . . ?
N12 N11 C67 120.3(7) . . ?
C6 C11 C10 118.7(9) . . ?
C62 O12 Tb2 137.3(6) . . ?
C65 N12 N11 107.0(7) . . ?
C3 C12 C13 112.8(7) . . ?
C73 N13 N14 110.1(7) . . ?
C73 N13 C78 129.4(7) . . ?
N14 N13 C78 120.1(7) . . ?
C14 C13 C12 114.8(7) . . ?
C76 N14 N13 106.1(7) . . ?
O4 C14 C15 120.5(7) . . ?
O4 C14 C13 118.6(7) . . ?
C15 C14 C13 120.8(8) . . ?
C73 O15 Tb3 127.5(6) . . ?
C88 N15 N16 113.2(8) . . ?
C88 N15 C91 127.0(9) . . ?
N16 N15 C91 119.7(8) . . ?
C14 C15 C16 122.6(8) . . ?
C14 C15 C17 132.8(8) . . ?
C16 C15 C17 104.6(7) . . ?
C75 O16 Tb3 138.1(6) . . ?
C89 N16 N15 104.8(7) . . ?
O3 C16 N3 124.3(7) . . ?
O3 C16 C15 129.6(8) . . ?
N3 C16 C15 106.0(7) . . ?
C88 O17 Tb4 126.0(6) . . ?
C97 N17 N18 112.3(7) . . ?
C97 N17 C102 128.9(8) . . ?
N18 N17 C102 116.8(7) . . ?
N4 C17 C15 111.3(8) . . ?
N4 C17 C18 119.4(8) . . ?
C15 C17 C18 129.3(8) . . ?
C86 O18 Tb4 135.4(6) . . ?
C100 N18 N17 105.9(7) . . ?
C97 O19 Tb3 129.4(5) . . ?
C112 N19 C115 129.9(7) . . ?
C112 N19 N20 111.3(7) . . ?
C115 N19 N20 118.7(7) . . ?
C24 C19 C20 120.5(7) . . ?
C24 C19 N3 120.3(8) . . ?
C20 C19 N3 119.2(8) . . ?
C99 O20 Tb3 139.9(6) . . ?
C113 N20 N19 105.6(6) . . ?
C21 C20 C19 119.4(8) . . ?
C110 O21 Tb4 138.2(5) . . ?
C121 N21 N22 111.2(7) . . ?
C121 N21 C126 127.9(7) . . ?
N22 N21 C126 120.2(7) . . ?
C20 C21 C22 120.4(8) . . ?
C112 O22 Tb4 130.6(5) . . ?
C124 N22 N21 105.9(7) . . ?
C23 C22 C21 119.4(8) . . ?
C121 O23 Tb3 130.1(5) . . ?
C136 N23 N24 111.8(7) . . ?
C136 N23 C139 129.1(8) . . ?
N24 N23 C139 119.1(7) . . ?
C22 C23 C24 121.2(9) . . ?
C123 O24 Tb3 140.4(5) . . ?
C137 N24 N23 107.1(7) . . ?
C19 C24 C23 119.0(8) . . ?
C136 O25 Tb4 131.5(5) . . ?
C145 N25 C150 128.2(7) . . ?
C145 N25 N26 111.4(6) . . ?
C150 N25 N26 120.3(7) . . ?
O5 C25 N5 124.3(8) . . ?
O5 C25 C26 131.4(8) . . ?
N5 C25 C26 104.4(7) . . ?
C134 O26 Tb4 139.4(6) . . ?
C148 N26 N25 105.9(7) . . ?
C25 C26 C27 122.2(7) . . ?
C25 C26 C28 106.2(7) . . ?
C27 C26 C28 131.5(8) . . ?
C160 N27 N28 111.7(7) . . ?
C160 N27 C163 129.8(8) . . ?
N28 N27 C163 117.8(7) . . ?
O6 C27 C26 120.5(8) . . ?
O6 C27 C36 119.7(8) . . ?
C26 C27 C36 119.7(7) . . ?
C161 N28 N27 105.3(7) . . ?
N6 C28 C26 110.9(7) . . ?
N6 C28 C29 119.4(7) . . ?
C26 C28 C29 129.7(8) . . ?
C145 O29 Tb5 130.5(5) . . ?
C169 N29 N30 111.1(7) . . ?
C169 N29 C174 129.9(9) . . ?
N30 N29 C174 118.9(8) . . ?
C147 O30 Tb5 136.7(5) . . ?
C31 C30 C35 120.4(8) . . ?
C31 C30 N5 118.0(8) . . ?
C35 C30 N5 121.6(7) . . ?
C172 N30 N29 107.1(7) . . ?
C160 O31 Tb6 128.0(5) . . ?
N32 N31 C184 111.3(7) . . ?
N32 N31 C187 121.2(6) . . ?
C184 N31 C187 127.3(7) . . ?
C32 C31 C30 118.6(9) . . ?
C158 O32 Tb6 137.4(6) . . ?
C185 N32 N31 106.5(7) . . ?
C33 C32 C31 121.2(8) . . ?
C169 O33 Tb5 124.0(6) . . ?
C193 N33 N34 112.2(7) . . ?
C193 N33 C198 128.5(8) . . ?
N34 N33 C198 118.9(7) . . ?
C32 C33 C34 119.1(9) . . ?
C171 O34 Tb5 136.9(6) . . ?
C196 N34 N33 105.9(7) . . ?
C35 C34 C33 121.6(10) . . ?
C184 O35 Tb6 128.8(5) . . ?
C34 C35 C30 119.1(8) . . ?
C208 N35 N36 111.4(7) . . ?
C208 N35 C211 129.9(8) . . ?
N36 N35 C211 118.6(8) . . ?
C182 O36 Tb6 137.5(6) . . ?
C27 C36 C37 115.7(8) . . ?
C209 N36 N35 105.8(8) . . ?
C193 O37 Tb5 131.3(5) . . ?
C36 C37 C38 112.6(7) . . ?
C195 O38 Tb5 138.3(6) . . ?
O8 C38 C39 123.2(8) . . ?
O8 C38 C37 115.8(8) . . ?
C39 C38 C37 120.7(7) . . ?
C208 O39 Tb6 131.2(5) . . ?
C38 C39 C41 134.2(8) . . ?
C38 C39 C40 121.0(8) . . ?
C41 C39 C40 104.2(8) . . ?
C206 O40 Tb6 139.4(5) . . ?
O7 C40 N7 124.2(9) . . ?
O7 C40 C39 131.0(9) . . ?
N7 C40 C39 104.9(7) . . ?
N8 C41 C39 112.8(8) . . ?
N8 C41 C42 117.9(8) . . ?
C39 C41 C42 129.2(9) . . ?
C44 C43 C48 119.7(10) . . ?
C44 C43 N7 120.5(9) . . ?
C48 C43 N7 119.7(10) . . ?
C43 C44 C45 119.6(11) . . ?
C46 C45 C44 119.4(11) . . ?
C47 C46 C45 120.4(11) . . ?
C46 C47 C48 120.9(11) . . ?
C43 C48 C47 119.7(12) . . ?
O9 C49 N9 124.8(8) . . ?
O9 C49 C50 130.7(8) . . ?
N9 C49 C50 104.4(7) . . ?
C51 C50 C49 122.5(8) . . ?
C51 C50 C52 131.9(7) . . ?
C49 C50 C52 105.6(7) . . ?
O10 C51 C50 122.1(7) . . ?
O10 C51 C60 116.3(8) . . ?
C50 C51 C60 121.6(7) . . ?
N10 C52 C50 110.8(7) . . ?
N10 C52 C53 118.9(7) . . ?
C50 C52 C53 130.3(8) . . ?
C55 C54 C59 122.2(9) . . ?
C55 C54 N9 120.0(8) . . ?
C59 C54 N9 117.8(8) . . ?
C54 C55 C56 120.6(8) . . ?
C55 C56 C57 119.0(10) . . ?
C58 C57 C56 120.3(9) . . ?
C57 C58 C59 120.6(9) . . ?
C54 C59 C58 117.4(9) . . ?
C61 C60 C51 113.0(7) . . ?
C62 C61 C60 115.5(8) . . ?
O12 C62 C63 121.3(9) . . ?
O12 C62 C61 118.2(8) . . ?
C63 C62 C61 120.4(8) . . ?
C64 C63 C65 105.8(8) . . ?
C64 C63 C62 122.2(8) . . ?
C65 C63 C62 131.6(9) . . ?
O11 C64 N11 121.4(9) . . ?
O11 C64 C63 132.1(8) . . ?
N11 C64 C63 106.4(8) . . ?
N12 C65 C63 110.8(8) . . ?
N12 C65 C66 118.1(8) . . ?
C63 C65 C66 131.2(9) . . ?
C68 C67 C72 120.4(9) . . ?
C68 C67 N11 121.4(7) . . ?
C72 C67 N11 118.2(8) . . ?
C67 C68 C69 120.2(8) . . ?
C68 C69 C70 119.4(10) . . ?
C71 C70 C69 120.0(10) . . ?
C70 C71 C72 121.8(9) . . ?
C67 C72 C71 118.2(10) . . ?
O15 C73 N13 122.1(8) . . ?
O15 C73 C74 129.5(8) . . ?
N13 C73 C74 108.4(7) . . ?
C73 C74 C75 124.6(7) . . ?
C73 C74 C76 103.7(8) . . ?
C75 C74 C76 131.5(8) . . ?
O16 C75 C74 118.5(8) . . ?
O16 C75 C84 118.2(8) . . ?
C74 C75 C84 123.2(7) . . ?
N14 C76 C74 111.7(8) . . ?
N14 C76 C77 120.3(7) . . ?
C74 C76 C77 128.1(8) . . ?
C79 C78 C83 119.8(9) . . ?
C79 C78 N13 119.7(8) . . ?
C83 C78 N13 120.5(8) . . ?
C78 C79 C80 118.4(9) . . ?
C81 C80 C79 122.0(9) . . ?
C80 C81 C82 118.8(10) . . ?
C83 C82 C81 120.7(9) . . ?
C82 C83 C78 120.1(9) . . ?
C75 C84 C85 114.1(7) . . ?
C86 C85 C84 112.5(7) . . ?
O18 C86 C87 120.7(8) . . ?
O18 C86 C85 119.9(8) . . ?
C87 C86 C85 119.4(7) . . ?
C89 C87 C88 105.4(8) . . ?
C89 C87 C86 132.5(8) . . ?
C88 C87 C86 121.9(7) . . ?
O17 C88 N15 124.5(8) . . ?
O17 C88 C87 131.4(8) . . ?
N15 C88 C87 104.0(7) . . ?
N16 C89 C87 112.5(8) . . ?
N16 C89 C90 117.4(8) . . ?
C87 C89 C90 130.2(9) . . ?
C96 C91 C92 119.7(11) . . ?
C96 C91 N15 117.7(11) . . ?
C92 C91 N15 122.5(10) . . ?
C93 C92 C91 119.7(11) . . ?
C92 C93 C94 120.7(12) . . ?
C95 C94 C93 118.3(11) . . ?
C94 C95 C96 122.4(11) . . ?
C95 C96 C91 119.1(12) . . ?
O19 C97 N17 124.1(8) . . ?
O19 C97 C98 131.1(8) . . ?
N17 C97 C98 104.8(8) . . ?
C97 C98 C100 105.6(7) . . ?
C97 C98 C99 123.0(8) . . ?
C100 C98 C99 131.4(8) . . ?
O20 C99 C98 120.8(8) . . ?
O20 C99 C108 118.1(7) . . ?
C98 C99 C108 121.0(8) . . ?
N18 C100 C98 111.4(8) . . ?
N18 C100 C101 116.8(8) . . ?
C98 C100 C101 131.8(8) . . ?
C103 C102 N17 121.7(9) . . ?
C103 C102 C107 119.8(9) . . ?
N17 C102 C107 118.3(8) . . ?
C102 C103 C104 120.9(11) . . ?
C103 C104 C105 120.6(11) . . ?
C104 C105 C106 119.5(10) . . ?
C107 C106 C105 119.5(12) . . ?
C106 C107 C102 119.6(11) . . ?
C99 C108 C109 111.3(8) . . ?
C110 C109 C108 115.4(7) . . ?
O21 C110 C111 121.8(7) . . ?
O21 C110 C109 118.1(7) . . ?
C111 C110 C109 120.1(7) . . ?
C112 C111 C110 123.0(7) . . ?
C112 C111 C113 104.9(7) . . ?
C110 C111 C113 131.8(8) . . ?
O22 C112 N19 123.6(7) . . ?
O22 C112 C111 130.6(7) . . ?
N19 C112 C111 105.8(7) . . ?
N20 C113 C111 112.4(7) . . ?
N20 C113 C114 119.1(7) . . ?
C111 C113 C114 128.5(8) . . ?
C116 C115 C120 119.7(8) . . ?
C116 C115 N19 120.2(8) . . ?
C120 C115 N19 120.1(8) . . ?
C115 C116 C117 120.1(9) . . ?
C118 C117 C116 119.3(9) . . ?
C119 C118 C117 120.3(8) . . ?
C120 C119 C118 120.1(9) . . ?
C119 C120 C115 120.4(9) . . ?
O23 C121 N21 122.7(7) . . ?
O23 C121 C122 132.5(7) . . ?
N21 C121 C122 104.7(7) . . ?
C121 C122 C124 106.7(7) . . ?
C121 C122 C123 121.0(7) . . ?
C124 C122 C123 132.1(8) . . ?
O24 C123 C122 119.7(7) . . ?
O24 C123 C132 121.0(7) . . ?
C122 C123 C132 119.0(7) . . ?
N22 C124 C122 111.4(7) . . ?
N22 C124 C125 117.8(8) . . ?
C122 C124 C125 130.8(8) . . ?
C127 C126 C131 121.3(8) . . ?
C127 C126 N21 120.4(8) . . ?
C131 C126 N21 118.4(8) . . ?
C128 C127 C126 119.1(9) . . ?
C127 C128 C129 120.4(9) . . ?
C128 C129 C130 120.0(9) . . ?
C131 C130 C129 120.4(9) . . ?
C130 C131 C126 118.9(9) . . ?
C123 C132 C133 114.0(7) . . ?
C134 C133 C132 112.4(8) . . ?
O26 C134 C135 121.6(8) . . ?
O26 C134 C133 117.3(7) . . ?
C135 C134 C133 121.1(7) . . ?
C134 C135 C136 122.1(8) . . ?
C134 C135 C137 131.9(8) . . ?
C136 C135 C137 105.9(7) . . ?
O25 C136 N23 124.4(8) . . ?
O25 C136 C135 130.6(7) . . ?
N23 C136 C135 104.9(7) . . ?
N24 C137 C135 110.4(8) . . ?
N24 C137 C138 119.6(7) . . ?
C135 C137 C138 130.0(8) . . ?
C144 C139 C140 119.8(9) . . ?
C144 C139 N23 119.1(9) . . ?
C140 C139 N23 121.1(8) . . ?
C141 C140 C139 119.8(9) . . ?
C140 C141 C142 120.8(10) . . ?
C143 C142 C141 118.4(9) . . ?
C144 C143 C142 121.3(9) . . ?
C143 C144 C139 119.8(10) . . ?
O29 C145 N25 124.0(7) . . ?
O29 C145 C146 130.0(8) . . ?
N25 C145 C146 106.0(7) . . ?
C145 C146 C147 123.2(7) . . ?
C145 C146 C148 105.2(7) . . ?
C147 C146 C148 131.5(7) . . ?
O30 C147 C146 122.1(7) . . ?
O30 C147 C156 119.2(7) . . ?
C146 C147 C156 118.4(7) . . ?
N26 C148 C146 111.5(7) . . ?
N26 C148 C149 118.3(8) . . ?
C146 C148 C149 130.1(7) . . ?
C155 C150 N25 121.7(8) . . ?
C155 C150 C151 119.4(8) . . ?
N25 C150 C151 118.9(7) . . ?
C152 C151 C150 119.8(8) . . ?
C151 C152 C153 121.2(9) . . ?
C152 C153 C154 118.9(8) . . ?
C155 C154 C153 121.4(8) . . ?
C154 C155 C150 119.2(8) . . ?
C147 C156 C157 116.3(7) . . ?
C158 C157 C156 112.8(7) . . ?
O32 C158 C159 120.7(8) . . ?
O32 C158 C157 116.8(7) . . ?
C159 C158 C157 122.5(7) . . ?
C160 C159 C158 124.3(7) . . ?
C160 C159 C161 105.2(7) . . ?
C158 C159 C161 130.4(8) . . ?
O31 C160 N27 121.8(8) . . ?
O31 C160 C159 132.3(7) . . ?
N27 C160 C159 105.9(7) . . ?
N28 C161 C159 111.9(8) . . ?
N28 C161 C162 118.2(7) . . ?
C159 C161 C162 130.0(8) . . ?
C168 C163 C164 119.8(10) . . ?
C168 C163 N27 120.8(9) . . ?
C164 C163 N27 119.1(8) . . ?
C163 C164 C165 120.1(9) . . ?
C164 C165 C166 119.3(10) . . ?
C167 C166 C165 120.3(10) . . ?
C166 C167 C168 120.6(9) . . ?
C163 C168 C167 119.9(10) . . ?
O33 C169 N29 122.6(8) . . ?
O33 C169 C170 132.4(8) . . ?
N29 C169 C170 104.9(7) . . ?
C169 C170 C171 123.8(8) . . ?
C169 C170 C172 106.8(8) . . ?
C171 C170 C172 129.4(9) . . ?
O34 C171 C170 119.4(9) . . ?
O34 C171 C180 118.1(8) . . ?
C170 C171 C180 122.4(7) . . ?
N30 C172 C170 110.0(9) . . ?
N30 C172 C173 119.2(8) . . ?
C170 C172 C173 130.8(9) . . ?
C175 C174 C179 120.3(12) . . ?
C175 C174 N29 121.7(10) . . ?
C179 C174 N29 117.9(12) . . ?
C174 C175 C176 120.9(12) . . ?
C177 C176 C175 117.7(13) . . ?
C178 C177 C176 123.0(13) . . ?
C177 C178 C179 119.4(12) . . ?
C174 C179 C178 118.7(12) . . ?
C171 C180 C181 113.3(7) . . ?
C180 C181 C182 112.7(7) . . ?
O36 C182 C183 121.3(8) . . ?
O36 C182 C181 117.9(7) . . ?
C183 C182 C181 120.7(7) . . ?
C182 C183 C184 122.3(8) . . ?
C182 C183 C185 130.7(8) . . ?
C184 C183 C185 106.7(7) . . ?
O35 C184 C183 132.0(8) . . ?
O35 C184 N31 123.5(7) . . ?
C183 C184 N31 104.5(7) . . ?
N32 C185 C183 110.9(7) . . ?
N32 C185 C186 118.8(7) . . ?
C183 C185 C186 130.3(8) . . ?
C192 C187 N31 122.2(7) . . ?
C192 C187 C188 119.3(8) . . ?
N31 C187 C188 118.5(7) . . ?
C189 C188 C187 118.7(8) . . ?
C188 C189 C190 121.9(8) . . ?
C191 C190 C189 118.3(9) . . ?
C192 C191 C190 121.1(8) . . ?
C191 C192 C187 120.4(7) . . ?
O37 C193 N33 124.4(8) . . ?
O37 C193 C194 130.7(8) . . ?
N33 C193 C194 104.9(8) . . ?
C195 C194 C193 122.1(8) . . ?
C195 C194 C196 132.4(8) . . ?
C193 C194 C196 105.3(7) . . ?
O38 C195 C194 121.9(8) . . ?
O38 C195 C204 117.7(8) . . ?
C194 C195 C204 120.3(8) . . ?
N34 C196 C194 111.7(8) . . ?
N34 C196 C197 119.5(8) . . ?
C194 C196 C197 128.8(8) . . ?
C199 C198 C203 119.9(8) . . ?
C199 C198 N33 121.5(8) . . ?
C203 C198 N33 118.6(8) . . ?
C198 C199 C200 120.5(8) . . ?
C199 C200 C201 119.5(9) . . ?
C202 C201 C200 120.0(9) . . ?
C203 C202 C201 121.0(9) . . ?
C202 C203 C198 119.1(9) . . ?
C195 C204 C205 113.8(8) . . ?
C206 C205 C204 112.9(8) . . ?
O40 C206 C207 121.1(7) . . ?
O40 C206 C205 118.1(8) . . ?
C207 C206 C205 120.8(8) . . ?
C206 C207 C208 123.8(8) . . ?
C206 C207 C209 131.8(7) . . ?
C208 C207 C209 104.2(7) . . ?
O39 C208 N35 124.4(7) . . ?
O39 C208 C207 129.0(8) . . ?
N35 C208 C207 106.6(7) . . ?
N36 C209 C207 111.9(8) . . ?
N36 C209 C210 116.9(9) . . ?
C207 C209 C210 131.1(8) . . ?
C216 C211 C212 120.4(9) . . ?
C216 C211 N35 120.0(9) . . ?
C212 C211 N35 119.6(9) . . ?
C211 C212 C213 120.0(11) . . ?
C214 C213 C212 118.9(11) . . ?
C215 C214 C213 121.8(10) . . ?
C214 C215 C216 119.6(11) . . ?
C211 C216 C215 119.1(11) . . ?
O47 C217 C218 113.8(11) . . ?
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
Tb1 O1 2.266(6) . ?
Tb1 O5 2.289(6) . ?
Tb1 O9 2.302(6) . ?
Tb1 O10 2.321(6) . ?
Tb1 O13 2.340(7) . ?
Tb1 O6 2.343(6) . ?
Tb1 O2 2.343(6) . ?
O1 C1 1.272(11) . ?
N1 C1 1.395(10) . ?
N1 N2 1.389(10) . ?
N1 C6 1.406(12) . ?
C1 C2 1.396(13) . ?
Tb2 O3 2.265(6) . ?
Tb2 O11 2.280(6) . ?
Tb2 O7 2.291(7) . ?
Tb2 O4 2.330(6) . ?
Tb2 O8 2.333(6) . ?
Tb2 O12 2.344(7) . ?
Tb2 O14 2.369(7) . ?
O2 C3 1.253(10) . ?
N2 C4 1.322(12) . ?
C2 C3 1.445(12) . ?
C2 C4 1.439(11) . ?
Tb3 O15 2.272(6) . ?
Tb3 O23 2.286(5) . ?
Tb3 O16 2.312(6) . ?
Tb3 O19 2.330(6) . ?
Tb3 O20 2.333(7) . ?
Tb3 O24 2.338(6) . ?
Tb3 O27 2.353(7) . ?
O3 C16 1.283(11) . ?
C3 C12 1.500(13) . ?
N3 C16 1.381(11) . ?
N3 N4 1.387(10) . ?
N3 C19 1.436(10) . ?
Tb4 O17 2.294(7) . ?
Tb4 O25 2.306(5) . ?
Tb4 O22 2.314(6) . ?
Tb4 O28 2.316(6) . ?
Tb4 O21 2.322(6) . ?
Tb4 O26 2.327(6) . ?
Tb4 O18 2.364(6) . ?
O4 C14 1.247(10) . ?
C4 C5 1.482(13) . ?
N4 C17 1.316(11) . ?
Tb5 O29 2.286(6) . ?
Tb5 O37 2.292(6) . ?
Tb5 O38 2.307(6) . ?
Tb5 O33 2.315(7) . ?
Tb5 O34 2.344(6) . ?
Tb5 O30 2.351(6) . ?
Tb5 O41 2.349(6) . ?
O5 C25 1.247(10) . ?
N5 N6 1.389(10) . ?
N5 C25 1.390(10) . ?
N5 C30 1.429(11) . ?
Tb6 O35 2.299(6) . ?
Tb6 O39 2.308(6) . ?
Tb6 O31 2.307(6) . ?
Tb6 O40 2.317(6) . ?
Tb6 O32 2.323(6) . ?
Tb6 O36 2.332(6) . ?
Tb6 O42 2.333(6) . ?
O6 C27 1.256(10) . ?
N6 C28 1.303(11) . ?
C6 C11 1.390(14) . ?
C6 C7 1.405(13) . ?
O7 C40 1.277(10) . ?
N7 C40 1.362(12) . ?
N7 N8 1.382(10) . ?
N7 C43 1.425(13) . ?
C7 C8 1.378(14) . ?
O8 C38 1.245(10) . ?
N8 C41 1.311(13) . ?
C8 C9 1.387(17) . ?
O9 C49 1.268(9) . ?
N9 C49 1.361(11) . ?
N9 N10 1.378(9) . ?
N9 C54 1.424(11) . ?
C9 C10 1.375(16) . ?
O10 C51 1.255(10) . ?
N10 C52 1.317(11) . ?
C10 C11 1.390(13) . ?
O11 C64 1.280(12) . ?
N11 C64 1.374(11) . ?
N11 N12 1.393(10) . ?
N11 C67 1.425(12) . ?
O12 C62 1.259(11) . ?
N12 C65 1.319(12) . ?
C12 C13 1.519(11) . ?
N13 C73 1.355(11) . ?
N13 N14 1.406(9) . ?
N13 C78 1.412(12) . ?
C13 C14 1.511(11) . ?
N14 C76 1.317(12) . ?
C14 C15 1.423(11) . ?
O15 C73 1.292(10) . ?
N15 C88 1.379(11) . ?
N15 N16 1.383(11) . ?
N15 C91 1.424(14) . ?
C15 C16 1.432(11) . ?
C15 C17 1.438(13) . ?
O16 C75 1.279(9) . ?
N16 C89 1.318(13) . ?
O17 C88 1.267(10) . ?
N17 C97 1.361(11) . ?
N17 N18 1.386(11) . ?
N17 C102 1.422(11) . ?
C17 C18 1.493(12) . ?
O18 C86 1.253(10) . ?
N18 C100 1.305(12) . ?
O19 C97 1.285(11) . ?
N19 C112 1.386(10) . ?
N19 C115 1.411(11) . ?
N19 N20 1.407(9) . ?
C19 C24 1.389(13) . ?
C19 C20 1.393(12) . ?
O20 C99 1.235(11) . ?
N20 C113 1.300(11) . ?
C20 C21 1.388(11) . ?
O21 C110 1.265(9) . ?
N21 C121 1.390(10) . ?
N21 N22 1.399(10) . ?
N21 C126 1.413(10) . ?
C21 C22 1.402(14) . ?
O22 C112 1.272(10) . ?
N22 C124 1.322(11) . ?
C22 C23 1.367(14) . ?
O23 C121 1.267(10) . ?
N23 C136 1.367(9) . ?
N23 N24 1.393(11) . ?
N23 C139 1.428(11) . ?
C23 C24 1.397(11) . ?
O24 C123 1.251(9) . ?
N24 C137 1.305(11) . ?
O25 C136 1.261(10) . ?
N25 C145 1.372(11) . ?
N25 C150 1.407(10) . ?
N25 N26 1.404(10) . ?
C25 C26 1.413(13) . ?
O26 C134 1.246(10) . ?
N26 C148 1.326(10) . ?
C26 C27 1.435(11) . ?
C26 C28 1.436(10) . ?
N27 C160 1.380(10) . ?
N27 N28 1.406(10) . ?
N27 C163 1.402(13) . ?
C27 C36 1.503(13) . ?
N28 C161 1.313(12) . ?
C28 C29 1.496(12) . ?
O29 C145 1.272(10) . ?
N29 C169 1.384(10) . ?
N29 N30 1.401(11) . ?
N29 C174 1.411(14) . ?
O30 C147 1.253(10) . ?
C30 C31 1.399(11) . ?
C30 C35 1.408(12) . ?
N30 C172 1.322(13) . ?
O31 C160 1.279(10) . ?
N31 N32 1.389(9) . ?
N31 C184 1.405(10) . ?
N31 C187 1.413(11) . ?
C31 C32 1.395(13) . ?
O32 C158 1.279(9) . ?
N32 C185 1.312(11) . ?
C32 C33 1.376(14) . ?
O33 C169 1.274(10) . ?
N33 C193 1.380(11) . ?
N33 N34 1.386(10) . ?
N33 C198 1.413(11) . ?
C33 C34 1.397(12) . ?
O34 C171 1.257(10) . ?
N34 C196 1.308(12) . ?
C34 C35 1.363(13) . ?
O35 C184 1.275(10) . ?
N35 C208 1.367(11) . ?
N35 N36 1.400(10) . ?
N35 C211 1.421(11) . ?
O36 C182 1.281(10) . ?
C36 C37 1.507(12) . ?
N36 C209 1.322(11) . ?
O37 C193 1.255(11) . ?
C37 C38 1.520(13) . ?
O38 C195 1.262(11) . ?
C38 C39 1.415(13) . ?
O39 C208 1.270(10) . ?
C39 C41 1.423(12) . ?
C39 C40 1.436(13) . ?
O40 C206 1.251(11) . ?
C41 C42 1.519(13) . ?
C43 C44 1.400(15) . ?
C43 C48 1.394(15) . ?
C44 C45 1.406(16) . ?
C45 C46 1.397(18) . ?
C46 C47 1.366(18) . ?
O47 C217 1.468(13) . ?
C47 C48 1.388(18) . ?
C49 C50 1.430(11) . ?
C50 C51 1.414(12) . ?
C50 C52 1.428(11) . ?
C51 C60 1.518(11) . ?
C52 C53 1.508(11) . ?
C54 C55 1.372(13) . ?
C54 C59 1.398(12) . ?
C55 C56 1.393(13) . ?
C56 C57 1.398(14) . ?
C57 C58 1.402(15) . ?
C58 C59 1.413(12) . ?
C60 C61 1.498(12) . ?
C61 C62 1.494(13) . ?
C62 C63 1.423(13) . ?
C63 C64 1.408(14) . ?
C63 C65 1.411(12) . ?
C65 C66 1.484(13) . ?
C67 C68 1.383(12) . ?
C67 C72 1.390(12) . ?
C68 C69 1.393(14) . ?
C69 C70 1.390(13) . ?
C70 C71 1.355(15) . ?
C71 C72 1.398(15) . ?
C73 C74 1.404(13) . ?
C74 C75 1.409(13) . ?
C74 C76 1.438(10) . ?
C75 C84 1.487(13) . ?
C76 C77 1.501(12) . ?
C78 C79 1.393(12) . ?
C78 C83 1.405(12) . ?
C79 C80 1.411(14) . ?
C80 C81 1.371(14) . ?
C81 C82 1.395(14) . ?
C82 C83 1.381(15) . ?
C84 C85 1.514(12) . ?
C85 C86 1.498(11) . ?
C86 C87 1.437(13) . ?
C87 C89 1.417(12) . ?
C87 C88 1.429(12) . ?
C89 C90 1.515(13) . ?
C91 C96 1.395(15) . ?
C91 C92 1.397(17) . ?
C92 C93 1.372(16) . ?
C93 C94 1.427(17) . ?
C94 C95 1.344(18) . ?
C95 C96 1.392(16) . ?
C97 C98 1.418(12) . ?
C98 C100 1.419(13) . ?
C98 C99 1.446(11) . ?
C99 C108 1.494(12) . ?
C100 C101 1.494(14) . ?
C102 C103 1.359(13) . ?
C102 C107 1.417(15) . ?
C103 C104 1.384(15) . ?
C104 C105 1.38(2) . ?
C105 C106 1.412(19) . ?
C106 C107 1.386(14) . ?
C108 C109 1.520(11) . ?
C109 C110 1.512(11) . ?
C110 C111 1.412(11) . ?
C111 C112 1.407(12) . ?
C111 C113 1.443(11) . ?
C113 C114 1.497(11) . ?
C115 C116 1.386(12) . ?
C115 C120 1.392(12) . ?
C116 C117 1.405(12) . ?
C117 C118 1.396(14) . ?
C118 C119 1.384(14) . ?
C119 C120 1.383(12) . ?
C121 C122 1.414(12) . ?
C122 C124 1.409(11) . ?
C122 C123 1.453(10) . ?
C123 C132 1.477(12) . ?
C124 C125 1.482(12) . ?
C126 C127 1.385(12) . ?
C126 C131 1.397(12) . ?
C127 C128 1.375(13) . ?
C128 C129 1.387(13) . ?
C129 C130 1.392(15) . ?
C130 C131 1.371(13) . ?
C132 C133 1.511(11) . ?
C133 C134 1.501(12) . ?
C134 C135 1.418(10) . ?
C135 C136 1.424(12) . ?
C135 C137 1.437(11) . ?
C137 C138 1.477(13) . ?
C139 C144 1.392(11) . ?
C139 C140 1.394(14) . ?
C140 C141 1.361(13) . ?
C141 C142 1.415(14) . ?
C142 C143 1.375(17) . ?
C143 C144 1.372(14) . ?
C145 C146 1.425(10) . ?
C146 C147 1.417(11) . ?
C146 C148 1.428(12) . ?
C147 C156 1.507(11) . ?
C148 C149 1.503(11) . ?
C150 C155 1.392(12) . ?
C150 C151 1.417(12) . ?
C151 C152 1.371(12) . ?
C152 C153 1.379(13) . ?
C153 C154 1.393(14) . ?
C154 C155 1.387(11) . ?
C156 C157 1.509(12) . ?
C157 C158 1.491(12) . ?
C158 C159 1.413(12) . ?
C159 C160 1.403(13) . ?
C159 C161 1.444(10) . ?
C161 C162 1.483(12) . ?
C163 C168 1.388(12) . ?
C163 C164 1.394(15) . ?
C164 C165 1.401(16) . ?
C165 C166 1.391(13) . ?
C166 C167 1.381(16) . ?
C167 C168 1.387(16) . ?
C169 C170 1.419(13) . ?
C170 C171 1.419(11) . ?
C170 C172 1.430(11) . ?
C171 C180 1.503(13) . ?
C172 C173 1.468(14) . ?
C174 C175 1.373(17) . ?
C174 C179 1.384(15) . ?
C175 C176 1.392(17) . ?
C176 C177 1.37(2) . ?
C177 C178 1.34(2) . ?
C178 C179 1.411(17) . ?
C180 C181 1.510(11) . ?
C181 C182 1.517(12) . ?
C182 C183 1.405(11) . ?
C183 C184 1.401(11) . ?
C183 C185 1.431(11) . ?
C185 C186 1.498(12) . ?
C187 C192 1.385(12) . ?
C187 C188 1.420(10) . ?
C188 C189 1.373(13) . ?
C189 C190 1.389(13) . ?
C190 C191 1.395(12) . ?
C191 C192 1.367(12) . ?
C193 C194 1.417(11) . ?
C194 C195 1.420(12) . ?
C194 C196 1.434(12) . ?
C195 C204 1.492(12) . ?
C196 C197 1.480(12) . ?
C198 C199 1.390(13) . ?
C198 C203 1.407(11) . ?
C199 C200 1.379(12) . ?
C200 C201 1.402(13) . ?
C201 C202 1.379(16) . ?
C202 C203 1.379(13) . ?
C204 C205 1.543(13) . ?
C205 C206 1.508(10) . ?
C206 C207 1.406(12) . ?
C207 C208 1.427(10) . ?
C207 C209 1.435(13) . ?
C209 C210 1.495(12) . ?
C211 C216 1.373(14) . ?
C211 C212 1.379(14) . ?
C212 C213 1.414(14) . ?
C213 C214 1.360(19) . ?
C214 C215 1.365(19) . ?
C215 C216 1.418(13) . ?
C217 C218 1.504(19) . ?
