#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002903.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_7002903
loop_
_publ_author_name
'Yang, Xiaoping'
'Jones, Richard A.'
'Rivers, Joseph H.'
'Wong, Wai-Kwok'
_publ_section_title
;
 Syntheses, structures, and photoluminescence of 1-D lanthanide
 coordination polymers
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10505
_journal_page_last               10510
_journal_paper_doi               10.1039/b910588c
_journal_year                    2009
_chemical_formula_moiety         'C46 H48 N4 O18 Tb3, C4 H10 O, C0.5 H2 O0.5'
_chemical_formula_sum            'C50.5 H60 N4 O19.5 Tb3'
_chemical_formula_weight         1511.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.194(3)
_cell_length_b                   20.024(4)
_cell_length_c                   20.223(4)
_cell_measurement_reflns_used    12019
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     5729(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-scans
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.7296
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.066
_refine_diff_density_min         -3.993
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+5.5780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                8585
_reflns_number_total             10058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910588c.txt
_cod_data_source_block           Complex-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C50.50 H60 N4 O19.50 Tb3'
_cod_database_code               7002903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.27113(2) 0.332886(17) 0.387693(17) 0.02103(11) Uani 1 1 d U . .
Tb2 Tb 0.13999(2) 0.478147(17) 0.284344(17) 0.02098(11) Uani 1 1 d U . .
Tb3 Tb 0.09967(3) 0.642984(19) 0.193441(19) 0.02764(12) Uani 1 1 d U . .
N1 N 0.3832(4) 0.2506(3) 0.4690(3) 0.0278(14) Uani 1 1 d U . .
N2 N 0.2631(4) 0.3341(3) 0.5099(3) 0.0267(14) Uani 1 1 d U . .
N3 N -0.0016(5) 0.6359(4) 0.0652(4) 0.0435(18) Uani 1 1 d U . .
N4 N 0.1313(6) 0.7396(4) 0.1259(4) 0.0452(18) Uani 1 1 d U . .
O1 O 0.4296(4) 0.2892(3) 0.2217(3) 0.0410(14) Uani 1 1 d U . .
O2 O 0.3587(4) 0.2914(3) 0.3299(3) 0.0297(12) Uani 1 1 d U . .
O3 O 0.1496(3) 0.4090(2) 0.3843(3) 0.0237(10) Uani 1 1 d U . .
O4 O 0.0005(3) 0.4814(2) 0.3260(3) 0.0247(11) Uani 1 1 d U . .
O5 O -0.0060(3) 0.4138(3) 0.2077(3) 0.0294(12) Uani 1 1 d U . .
O6 O 0.0386(3) 0.5314(3) 0.1756(2) 0.0280(12) Uani 1 1 d U . .
O7 O 0.2013(4) 0.7123(3) 0.2704(3) 0.0324(12) Uani 1 1 d U . .
O8 O 0.3215(5) 0.7554(3) 0.4039(3) 0.0468(15) Uani 1 1 d U . .
O9 O 0.1611(4) 0.2504(3) 0.3764(3) 0.0352(13) Uani 1 1 d U . .
O10 O 0.0325(5) 0.1977(4) 0.3113(4) 0.064(2) Uani 1 1 d U . .
O11 O 0.1702(4) 0.3514(3) 0.2677(3) 0.0281(11) Uani 1 1 d U . .
O12 O 0.1780(4) 0.4243(3) 0.1884(3) 0.0323(12) Uani 1 1 d U . .
O13 O 0.3980(4) 0.4124(3) 0.4498(3) 0.0307(12) Uani 1 1 d U . .
O14 O 0.2985(3) 0.4423(2) 0.3452(2) 0.0242(11) Uani 1 1 d U . .
O15 O 0.1949(4) 0.5515(3) 0.3920(3) 0.0279(11) Uani 1 1 d U . .
O16 O 0.0889(3) 0.5977(3) 0.2988(3) 0.0265(11) Uani 1 1 d U . .
O17 O 0.2285(3) 0.5603(3) 0.2502(3) 0.0259(11) Uani 1 1 d U . .
O18 O 0.2148(4) 0.6012(3) 0.1463(3) 0.0312(12) Uani 1 1 d U . .
C1 C 0.4305(8) 0.3601(5) 0.2217(6) 0.054(3) Uani 1 1 d U . .
H1A H 0.3949 0.3762 0.1748 0.081 Uiso 1 1 calc R . .
H1B H 0.4945 0.3756 0.2360 0.081 Uiso 1 1 calc R . .
H1C H 0.4028 0.3764 0.2543 0.081 Uiso 1 1 calc R . .
C2 C 0.4794(6) 0.2612(4) 0.2878(4) 0.0338(18) Uani 1 1 d U . .
C3 C 0.5652(6) 0.2313(5) 0.2991(5) 0.045(2) Uani 1 1 d U . .
H3A H 0.5898 0.2319 0.2631 0.054 Uiso 1 1 calc R . .
C4 C 0.6151(7) 0.2009(5) 0.3622(6) 0.052(2) Uani 1 1 d U . .
H4A H 0.6730 0.1809 0.3691 0.063 Uiso 1 1 calc R . .
C5 C 0.5790(6) 0.1999(5) 0.4159(5) 0.045(2) Uani 1 1 d U . .
H5A H 0.6127 0.1792 0.4589 0.054 Uiso 1 1 calc R . .
C6 C 0.4912(6) 0.2301(4) 0.4054(4) 0.0344(18) Uani 1 1 d U . .
C7 C 0.4396(5) 0.2628(4) 0.3413(4) 0.0299(17) Uani 1 1 d U . .
C8 C 0.4581(6) 0.2249(4) 0.4640(5) 0.0357(19) Uani 1 1 d U . .
H8A H 0.4957 0.1999 0.5028 0.043 Uiso 1 1 calc R . .
C9 C 0.3673(6) 0.2370(4) 0.5342(4) 0.0373(19) Uani 1 1 d U . .
H9A H 0.4233 0.2168 0.5687 0.045 Uiso 1 1 calc R . .
H9B H 0.3151 0.2061 0.5249 0.045 Uiso 1 1 calc R . .
C10 C 0.3450(6) 0.3018(4) 0.5632(4) 0.0329(18) Uani 1 1 d U . .
H10A H 0.3316 0.2929 0.6057 0.040 Uiso 1 1 calc R . .
H10B H 0.3993 0.3314 0.5758 0.040 Uiso 1 1 calc R . .
C11 C 0.1938(6) 0.3500(4) 0.5278(4) 0.0294(17) Uani 1 1 d U . .
H11A H 0.1997 0.3389 0.5739 0.035 Uiso 1 1 calc R . .
C12 C 0.1068(5) 0.3833(4) 0.4855(4) 0.0267(16) Uani 1 1 d U . .
C13 C 0.0357(6) 0.3893(4) 0.5156(4) 0.0317(18) Uani 1 1 d U . .
H13A H 0.0460 0.3701 0.5597 0.038 Uiso 1 1 calc R . .
C14 C -0.0462(6) 0.4222(4) 0.4820(4) 0.0344(18) Uani 1 1 d U . .
H14A H -0.0921 0.4242 0.5023 0.041 Uiso 1 1 calc R . .
C15 C -0.0618(5) 0.4528(4) 0.4174(4) 0.0308(17) Uani 1 1 d U . .
H15A H -0.1180 0.4757 0.3943 0.037 Uiso 1 1 calc R . .
C16 C 0.0063(5) 0.4493(3) 0.3877(4) 0.0225(15) Uani 1 1 d U . .
C17 C 0.0907(5) 0.4124(3) 0.4188(4) 0.0210(14) Uani 1 1 d U . .
C18 C -0.0864(5) 0.5156(4) 0.2876(4) 0.0315(17) Uani 1 1 d U . .
H18A H -0.0970 0.5498 0.3172 0.047 Uiso 1 1 calc R . .
H18B H -0.1378 0.4843 0.2745 0.047 Uiso 1 1 calc R . .
H18C H -0.0825 0.5355 0.2456 0.047 Uiso 1 1 calc R . .
C19 C -0.0383(6) 0.3538(4) 0.2307(4) 0.0352(19) Uani 1 1 d U . .
H19A H -0.1061 0.3537 0.2135 0.053 Uiso 1 1 calc R . .
H19B H -0.0138 0.3520 0.2816 0.053 Uiso 1 1 calc R . .
H19C H -0.0166 0.3156 0.2122 0.053 Uiso 1 1 calc R . .
C20 C -0.0547(5) 0.4357(4) 0.1388(4) 0.0314(18) Uani 1 1 d U . .
C21 C -0.1252(6) 0.3987(5) 0.0894(5) 0.042(2) Uani 1 1 d U . .
H21A H -0.1441 0.3577 0.1013 0.050 Uiso 1 1 calc R . .
C22 C -0.1676(7) 0.4251(5) 0.0204(5) 0.048(2) Uani 1 1 d U . .
H22A H -0.2163 0.4019 -0.0136 0.058 Uiso 1 1 calc R . .
C23 C -0.1378(7) 0.4844(5) 0.0032(5) 0.047(2) Uani 1 1 d U . .
H23A H -0.1635 0.4993 -0.0435 0.057 Uiso 1 1 calc R . .
C24 C -0.0702(6) 0.5234(4) 0.0531(4) 0.0359(19) Uani 1 1 d U . .
C25 C -0.0261(5) 0.4983(4) 0.1235(4) 0.0292(17) Uani 1 1 d U . .
C26 C -0.0501(6) 0.5880(5) 0.0292(4) 0.041(2) Uani 1 1 d U . .
H26A H -0.0766 0.5953 -0.0195 0.049 Uiso 1 1 calc R . .
C27 C -0.0024(7) 0.7015(6) 0.0286(5) 0.055(3) Uani 1 1 d U . .
H27A H -0.0291 0.6953 -0.0225 0.066 Uiso 1 1 calc R . .
H27B H -0.0417 0.7333 0.0414 0.066 Uiso 1 1 calc R . .
C28 C 0.0932(8) 0.7275(5) 0.0492(5) 0.053(3) Uani 1 1 d U . .
H28A H 0.0928 0.7688 0.0240 0.064 Uiso 1 1 calc R . .
H28B H 0.1328 0.6956 0.0369 0.064 Uiso 1 1 calc R . .
C29 C 0.1784(7) 0.7934(5) 0.1474(5) 0.044(2) Uani 1 1 d U . .
H29A H 0.1782 0.8235 0.1123 0.053 Uiso 1 1 calc R . .
C30 C 0.2316(6) 0.8128(4) 0.2191(5) 0.0335(18) Uani 1 1 d U . .
C31 C 0.2746(6) 0.8772(4) 0.2297(5) 0.041(2) Uani 1 1 d U . .
H31A H 0.2673 0.9041 0.1906 0.049 Uiso 1 1 calc R . .
C32 C 0.3264(7) 0.9001(5) 0.2961(5) 0.048(2) Uani 1 1 d U . .
H32A H 0.3507 0.9433 0.3028 0.058 Uiso 1 1 calc R . .
C33 C 0.3421(6) 0.8572(4) 0.3537(5) 0.044(2) Uani 1 1 d U . .
H33A H 0.3788 0.8717 0.3990 0.053 Uiso 1 1 calc R . .
C34 C 0.3043(6) 0.7939(4) 0.3447(5) 0.0376(19) Uani 1 1 d U . .
C35 C 0.2443(6) 0.7706(4) 0.2772(5) 0.0332(18) Uani 1 1 d U . .
C36 C 0.3695(7) 0.6938(5) 0.4038(6) 0.055(3) Uani 1 1 d U . .
H36A H 0.3790 0.6700 0.4471 0.083 Uiso 1 1 calc R . .
H36B H 0.4296 0.7030 0.4003 0.083 Uiso 1 1 calc R . .
H36C H 0.3320 0.6671 0.3641 0.083 Uiso 1 1 calc R . .
C37 C 0.1200(8) 0.2076(5) 0.3318(6) 0.055(3) Uani 1 1 d U . .
C38 C 0.1724(14) 0.1728(10) 0.2940(11) 0.124(6) Uani 1 1 d U . .
H38A H 0.2381 0.1846 0.3146 0.186 Uiso 1 1 calc R . .
H38B H 0.1479 0.1856 0.2448 0.186 Uiso 1 1 calc R . .
H38C H 0.1656 0.1254 0.2977 0.186 Uiso 1 1 calc R . .
C39 C 0.1807(5) 0.3656(4) 0.2098(4) 0.0308(18) Uani 1 1 d U . .
C40 C 0.1949(7) 0.3080(5) 0.1661(5) 0.049(2) Uani 1 1 d U . .
H40A H 0.2519 0.2846 0.1929 0.073 Uiso 1 1 calc R . .
H40B H 0.1997 0.3250 0.1231 0.073 Uiso 1 1 calc R . .
H40C H 0.1421 0.2780 0.1545 0.073 Uiso 1 1 calc R . .
C41 C 0.3711(5) 0.4544(4) 0.4019(4) 0.0248(15) Uani 1 1 d U . .
C42 C 0.4205(6) 0.5199(4) 0.4073(5) 0.039(2) Uani 1 1 d U . .
H42A H 0.4856 0.5152 0.4377 0.058 Uiso 1 1 calc R . .
H42B H 0.3908 0.5528 0.4266 0.058 Uiso 1 1 calc R . .
H42C H 0.4169 0.5337 0.3609 0.058 Uiso 1 1 calc R . .
C43 C 0.1435(5) 0.6006(4) 0.3643(4) 0.0251(16) Uani 1 1 d U . .
C44 C 0.1428(6) 0.6637(4) 0.4042(5) 0.0359(19) Uani 1 1 d U . .
C45 C 0.2581(5) 0.5656(4) 0.1988(4) 0.0246(15) Uani 1 1 d U . .
C46 C 0.3480(6) 0.5305(5) 0.2037(5) 0.041(2) Uani 1 1 d U . .
H46A H 0.3354 0.4839 0.1937 0.061 Uiso 1 1 calc R . .
H46B H 0.3944 0.5358 0.2506 0.061 Uiso 1 1 calc R . .
H46C H 0.3715 0.5495 0.1698 0.061 Uiso 1 1 calc R . .
O19 O 0.2906(5) 0.4749(4) 0.6331(4) 0.070(2) Uani 1 1 d U . .
C50 C 0.3538(10) 0.4148(7) 0.7389(7) 0.085(4) Uani 1 1 d DU . .
H50A H 0.4115 0.4003 0.7752 0.127 Uiso 1 1 calc R . .
H50B H 0.3170 0.3765 0.7164 0.127 Uiso 1 1 calc R . .
H50C H 0.3185 0.4416 0.7598 0.127 Uiso 1 1 calc R . .
C49 C 0.3757(7) 0.4540(6) 0.6865(5) 0.056(3) Uani 1 1 d DU . .
H49B H 0.4131 0.4926 0.7091 0.067 Uiso 1 1 calc R . .
H49A H 0.4121 0.4273 0.6656 0.067 Uiso 1 1 calc R . .
C48 C 0.3079(11) 0.5080(8) 0.5674(8) 0.090(4) Uani 1 1 d U . .
H48B H 0.3451 0.4771 0.5515 0.108 Uiso 1 1 calc R . .
H48A H 0.2470 0.5124 0.5290 0.108 Uiso 1 1 calc R . .
C47 C 0.3562(11) 0.5753(8) 0.5780(8) 0.095(4) Uani 1 1 d U . .
H47A H 0.3623 0.5893 0.5345 0.142 Uiso 1 1 calc R . .
H47B H 0.4177 0.5720 0.6146 0.142 Uiso 1 1 calc R . .
H47C H 0.3191 0.6075 0.5917 0.142 Uiso 1 1 calc R . .
O20 O 0.4609(18) 1.0125(15) 0.4731(13) 0.125(8) Uani 0.50 1 d PU . .
H20A H 0.5028 0.9970 0.5105 0.187 Uiso 0.50 1 d PR . .
C51 C 0.388(2) 1.0388(18) 0.4967(18) 0.105(10) Uani 0.50 1 d PU . .
H51C H 0.3379 1.0575 0.4569 0.126 Uiso 0.50 1 calc PR . .
H51A H 0.4148 1.0730 0.5316 0.126 Uiso 0.50 1 calc PR . .
H51B H 0.3638 1.0035 0.5171 0.126 Uiso 0.50 1 calc PR . .
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
O2 Tb1 O9 103.4(2) . . ?
O2 Tb1 O3 146.21(18) . . ?
O9 Tb1 O3 85.89(19) . . ?
O2 Tb1 O11 79.00(18) . . ?
O9 Tb1 O11 80.56(19) . . ?
O3 Tb1 O11 70.48(17) . . ?
O2 Tb1 O14 86.52(18) . . ?
O9 Tb1 O14 144.99(18) . . ?
O3 Tb1 O14 69.21(16) . . ?
O11 Tb1 O14 68.34(17) . . ?
O2 Tb1 O13 90.14(19) . . ?
O9 Tb1 O13 156.91(18) . . ?
O3 Tb1 O13 93.20(18) . . ?
O11 Tb1 O13 120.85(17) . . ?
O14 Tb1 O13 52.96(16) . . ?
O2 Tb1 N1 72.9(2) . . ?
O9 Tb1 N1 83.6(2) . . ?
O3 Tb1 N1 140.88(18) . . ?
O11 Tb1 N1 143.38(19) . . ?
O14 Tb1 N1 131.18(19) . . ?
O13 Tb1 N1 82.66(19) . . ?
O2 Tb1 N2 140.41(19) . . ?
O9 Tb1 N2 79.1(2) . . ?
O3 Tb1 N2 72.92(18) . . ?
O11 Tb1 N2 139.04(19) . . ?
O14 Tb1 N2 114.28(18) . . ?
O13 Tb1 N2 78.59(19) . . ?
N1 Tb1 N2 68.1(2) . . ?
O2 Tb1 C41 88.4(2) . . ?
O9 Tb1 C41 166.3(2) . . ?
O3 Tb1 C41 80.46(19) . . ?
O11 Tb1 C41 95.27(19) . . ?
O14 Tb1 C41 27.12(18) . . ?
O13 Tb1 C41 25.84(19) . . ?
N1 Tb1 C41 106.7(2) . . ?
N2 Tb1 C41 96.2(2) . . ?
O2 Tb1 Tb2 107.33(14) . . ?
O9 Tb1 Tb2 106.57(14) . . ?
O3 Tb1 Tb2 39.54(11) . . ?
O11 Tb1 Tb2 44.72(13) . . ?
O14 Tb1 Tb2 39.12(11) . . ?
O13 Tb1 Tb2 86.57(12) . . ?
N1 Tb1 Tb2 169.23(15) . . ?
N2 Tb1 Tb2 109.67(14) . . ?
C41 Tb1 Tb2 62.65(14) . . ?
O14 Tb2 O17 77.66(17) . . ?
O14 Tb2 O3 69.69(16) . . ?
O17 Tb2 O3 140.58(17) . . ?
O14 Tb2 O6 142.17(17) . . ?
O17 Tb2 O6 70.83(17) . . ?
O3 Tb2 O6 146.91(17) . . ?
O14 Tb2 O12 78.02(17) . . ?
O17 Tb2 O12 75.78(18) . . ?
O3 Tb2 O12 116.68(17) . . ?
O6 Tb2 O12 74.44(18) . . ?
O14 Tb2 O15 76.90(17) . . ?
O17 Tb2 O15 78.63(17) . . ?
O3 Tb2 O15 73.07(17) . . ?
O6 Tb2 O15 115.52(17) . . ?
O12 Tb2 O15 147.30(17) . . ?
O14 Tb2 O5 130.94(17) . . ?
O17 Tb2 O5 129.21(16) . . ?
O3 Tb2 O5 89.56(17) . . ?
O6 Tb2 O5 63.00(17) . . ?
O12 Tb2 O5 72.64(17) . . ?
O15 Tb2 O5 140.06(17) . . ?
O14 Tb2 O4 129.97(16) . . ?
O17 Tb2 O4 134.69(16) . . ?
O3 Tb2 O4 62.69(15) . . ?
O6 Tb2 O4 87.65(16) . . ?
O12 Tb2 O4 137.08(17) . . ?
O15 Tb2 O4 75.60(16) . . ?
O5 Tb2 O4 64.49(16) . . ?
O14 Tb2 O16 120.87(17) . . ?
O17 Tb2 O16 67.34(16) . . ?
O3 Tb2 O16 111.65(16) . . ?
O6 Tb2 O16 64.80(17) . . ?
O12 Tb2 O16 131.67(17) . . ?
O15 Tb2 O16 51.13(16) . . ?
O5 Tb2 O16 108.00(17) . . ?
O4 Tb2 O16 67.44(16) . . ?
O14 Tb2 O11 65.38(16) . . ?
O17 Tb2 O11 119.16(17) . . ?
O3 Tb2 O11 65.91(16) . . ?
O6 Tb2 O11 113.11(17) . . ?
O12 Tb2 O11 51.21(17) . . ?
O15 Tb2 O11 131.36(16) . . ?
O5 Tb2 O11 65.58(16) . . ?
O4 Tb2 O11 105.83(16) . . ?
O16 Tb2 O11 172.69(16) . . ?
O14 Tb2 C39 70.58(19) . . ?
O17 Tb2 C39 97.8(2) . . ?
O3 Tb2 C39 91.7(2) . . ?
O6 Tb2 C39 93.2(2) . . ?
O12 Tb2 C39 25.3(2) . . ?
O15 Tb2 C39 147.25(19) . . ?
O5 Tb2 C39 66.03(19) . . ?
O4 Tb2 C39 123.5(2) . . ?
O16 Tb2 C39 156.2(2) . . ?
O11 Tb2 C39 25.9(2) . . ?
O14 Tb2 C43 98.94(19) . . ?
O17 Tb2 C43 71.53(18) . . ?
O3 Tb2 C43 91.99(18) . . ?
O6 Tb2 C43 90.58(19) . . ?
O12 Tb2 C43 147.01(19) . . ?
O15 Tb2 C43 25.18(18) . . ?
O5 Tb2 C43 126.65(19) . . ?
O4 Tb2 C43 69.28(18) . . ?
O16 Tb2 C43 25.95(18) . . ?
O11 Tb2 C43 155.90(18) . . ?
C39 Tb2 C43 166.8(2) . . ?
O7 Tb3 O10 96.1(3) . 2 ?
O7 Tb3 O16 82.47(19) . . ?
O10 Tb3 O16 82.7(2) 2 . ?
O7 Tb3 O6 144.79(18) . . ?
O10 Tb3 O6 99.0(3) 2 . ?
O16 Tb3 O6 68.27(17) . . ?
O7 Tb3 O18 94.2(2) . . ?
O10 Tb3 O18 155.2(2) 2 . ?
O16 Tb3 O18 121.07(17) . . ?
O6 Tb3 O18 85.07(18) . . ?
O7 Tb3 N3 140.3(2) . . ?
O10 Tb3 N3 77.4(3) 2 . ?
O16 Tb3 N3 133.9(2) . . ?
O6 Tb3 N3 74.4(2) . . ?
O18 Tb3 N3 80.3(2) . . ?
O7 Tb3 O17 82.28(19) . . ?
O10 Tb3 O17 151.1(2) 2 . ?
O16 Tb3 O17 68.52(16) . . ?
O6 Tb3 O17 69.30(16) . . ?
O18 Tb3 O17 52.84(16) . . ?
N3 Tb3 O17 121.5(2) . . ?
O7 Tb3 N4 71.3(2) . . ?
O10 Tb3 N4 86.9(3) 2 . ?
O16 Tb3 N4 150.5(2) . . ?
O6 Tb3 N4 140.9(2) . . ?
O18 Tb3 N4 75.2(2) . . ?
N3 Tb3 N4 69.3(2) . . ?
O17 Tb3 N4 119.1(2) . . ?
O7 Tb3 C45 87.2(2) . . ?
O10 Tb3 C45 175.8(3) 2 . ?
O16 Tb3 C45 95.29(19) . . ?
O6 Tb3 C45 76.83(19) . . ?
O18 Tb3 C45 26.04(18) . . ?
N3 Tb3 C45 101.7(2) . . ?
O17 Tb3 C45 26.83(18) . . ?
N4 Tb3 C45 96.5(2) . . ?
O7 Tb3 Tb2 105.10(14) . . ?
O10 Tb3 Tb2 115.8(2) 2 . ?
O16 Tb3 Tb2 43.16(12) . . ?
O6 Tb3 Tb2 39.79(11) . . ?
O18 Tb3 Tb2 82.86(12) . . ?
N3 Tb3 Tb2 113.08(18) . . ?
O17 Tb3 Tb2 39.19(11) . . ?
N4 Tb3 Tb2 157.24(19) . . ?
C45 Tb3 Tb2 60.70(14) . . ?
C8 N1 C9 116.3(7) . . ?
C8 N1 Tb1 128.4(5) . . ?
C9 N1 Tb1 114.9(5) . . ?
C11 N2 C10 118.0(6) . . ?
C11 N2 Tb1 128.6(5) . . ?
C10 N2 Tb1 112.6(5) . . ?
C26 N3 C27 118.7(7) . . ?
C26 N3 Tb3 130.6(6) . . ?
C27 N3 Tb3 110.7(6) . . ?
C29 N4 C28 117.1(8) . . ?
C29 N4 Tb3 131.2(6) . . ?
C28 N4 Tb3 111.6(6) . . ?
C2 O1 C1 113.7(7) . . ?
C7 O2 Tb1 141.3(5) . . ?
C17 O3 Tb1 133.4(4) . . ?
C17 O3 Tb2 124.5(4) . . ?
Tb1 O3 Tb2 101.60(18) . . ?
C16 O4 C18 117.0(6) . . ?
C16 O4 Tb2 120.0(4) . . ?
C18 O4 Tb2 123.0(4) . . ?
C20 O5 C19 117.9(6) . . ?
C20 O5 Tb2 118.6(5) . . ?
C19 O5 Tb2 123.4(4) . . ?
C25 O6 Tb3 136.0(5) . . ?
C25 O6 Tb2 122.8(5) . . ?
Tb3 O6 Tb2 101.00(18) . . ?
C35 O7 Tb3 144.4(5) . . ?
C34 O8 C36 114.8(8) . . ?
C37 O9 Tb1 136.5(6) . . ?
C37 O10 Tb3 155.3(8) . 2_545 ?
C39 O11 Tb1 136.4(5) . . ?
C39 O11 Tb2 89.4(5) . . ?
Tb1 O11 Tb2 95.61(17) . . ?
C39 O12 Tb2 97.3(5) . . ?
C41 O13 Tb1 93.8(4) . . ?
C41 O14 Tb2 141.1(5) . . ?
C41 O14 Tb1 93.2(4) . . ?
Tb2 O14 Tb1 100.50(17) . . ?
C43 O15 Tb2 96.7(4) . . ?
C43 O16 Tb3 132.8(4) . . ?
C43 O16 Tb2 92.9(4) . . ?
Tb3 O16 Tb2 97.56(18) . . ?
C45 O17 Tb2 134.2(5) . . ?
C45 O17 Tb3 91.2(4) . . ?
Tb2 O17 Tb3 99.23(17) . . ?
C45 O18 Tb3 95.5(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 119.0(7) . . ?
C3 C2 C7 121.7(8) . . ?
O1 C2 C7 119.3(7) . . ?
C4 C3 C2 121.1(9) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 121.1(8) . . ?
C7 C6 C8 122.9(7) . . ?
C5 C6 C8 116.0(8) . . ?
O2 C7 C6 122.8(7) . . ?
O2 C7 C2 121.0(7) . . ?
C6 C7 C2 116.2(7) . . ?
N1 C8 C6 128.0(8) . . ?
N1 C8 H8A 116.0 . . ?
C6 C8 H8A 116.0 . . ?
N1 C9 C10 109.1(7) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C9 110.1(7) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 128.2(7) . . ?
N2 C11 H11A 115.9 . . ?
C12 C11 H11A 115.9 . . ?
C17 C12 C13 118.7(7) . . ?
C17 C12 C11 124.0(7) . . ?
C13 C12 C11 117.2(7) . . ?
C14 C13 C12 121.9(7) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
O4 C16 C15 124.2(7) . . ?
O4 C16 C17 113.3(6) . . ?
C15 C16 C17 122.5(7) . . ?
O3 C17 C12 124.7(6) . . ?
O3 C17 C16 118.1(6) . . ?
C12 C17 C16 117.1(6) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 O5 123.0(8) . . ?
C21 C20 C25 122.8(8) . . ?
O5 C20 C25 114.2(7) . . ?
C20 C21 C22 117.8(9) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 122.1(8) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C23 C24 C25 118.8(8) . . ?
C23 C24 C26 116.7(8) . . ?
C25 C24 C26 124.5(7) . . ?
O6 C25 C20 118.2(7) . . ?
O6 C25 C24 124.0(7) . . ?
C20 C25 C24 117.7(7) . . ?
N3 C26 C24 129.3(8) . . ?
N3 C26 H26A 115.3 . . ?
C24 C26 H26A 115.3 . . ?
C28 C27 N3 110.0(8) . . ?
C28 C27 H27A 109.7 . . ?
N3 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N3 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 N4 109.3(8) . . ?
C27 C28 H28A 109.8 . . ?
N4 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
N4 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N4 C29 C30 127.7(8) . . ?
N4 C29 H29A 116.1 . . ?
C30 C29 H29A 116.1 . . ?
C35 C30 C31 120.2(8) . . ?
C35 C30 C29 122.6(8) . . ?
C31 C30 C29 117.2(8) . . ?
C32 C31 C30 121.4(8) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C33 118.3(9) . . ?
C31 C32 H32A 120.8 . . ?
C33 C32 H32A 120.8 . . ?
C34 C33 C32 121.4(9) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
O8 C34 C33 117.9(8) . . ?
O8 C34 C35 120.7(7) . . ?
C33 C34 C35 121.4(8) . . ?
O7 C35 C30 122.2(8) . . ?
O7 C35 C34 120.8(7) . . ?
C30 C35 C34 117.0(7) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 O10 122.8(10) . . ?
O9 C37 C38 119.0(11) . . ?
O10 C37 C38 117.7(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 O11 122.0(7) . . ?
O12 C39 C40 120.5(8) . . ?
O11 C39 C40 117.5(8) . . ?
O12 C39 Tb2 57.4(4) . . ?
O11 C39 Tb2 64.7(4) . . ?
C40 C39 Tb2 175.5(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 O14 120.1(7) . . ?
O13 C41 C42 121.7(7) . . ?
O14 C41 C42 118.2(6) . . ?
O13 C41 Tb1 60.4(4) . . ?
O14 C41 Tb1 59.7(4) . . ?
C42 C41 Tb1 177.7(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O15 C43 O16 119.3(7) . . ?
O15 C43 C44 123.1(7) . . ?
O16 C43 C44 117.7(7) . . ?
O15 C43 Tb2 58.2(4) . . ?
O16 C43 Tb2 61.1(4) . . ?
C44 C43 Tb2 178.6(6) . . ?
O18 C45 O17 120.4(7) . . ?
O18 C45 C46 120.4(7) . . ?
O17 C45 C46 119.2(7) . . ?
O18 C45 Tb3 58.5(4) . . ?
O17 C45 Tb3 62.0(4) . . ?
C46 C45 Tb3 174.4(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 O19 C48 112.3(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O19 C49 C50 109.3(10) . . ?
O19 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
O19 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
H49B C49 H49A 108.3 . . ?
C47 C48 O19 118.2(11) . . ?
C47 C48 H48B 107.8 . . ?
O19 C48 H48B 107.8 . . ?
C47 C48 H48A 107.8 . . ?
O19 C48 H48A 107.8 . . ?
H48B C48 H48A 107.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O20 O20 C51 114(3) 3_676 . ?
O20 O20 H20A 10.1 3_676 . ?
C51 O20 H20A 104.5 . . ?
O20 C51 H51C 109.5 . . ?
O20 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
O20 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
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 O2 2.227(5) . ?
Tb1 O9 2.300(5) . ?
Tb1 O3 2.376(5) . ?
Tb1 O11 2.380(5) . ?
Tb1 O14 2.444(5) . ?
Tb1 O13 2.462(5) . ?
Tb1 N1 2.506(6) . ?
Tb1 N2 2.518(6) . ?
Tb1 C41 2.826(8) . ?
Tb1 Tb2 3.7094(9) . ?
Tb2 O14 2.381(5) . ?
Tb2 O17 2.380(5) . ?
Tb2 O3 2.411(5) . ?
Tb2 O6 2.424(5) . ?
Tb2 O12 2.465(5) . ?
Tb2 O15 2.503(5) . ?
Tb2 O5 2.544(5) . ?
Tb2 O4 2.552(5) . ?
Tb2 O16 2.566(5) . ?
Tb2 O11 2.622(5) . ?
Tb2 C39 2.901(8) . ?
Tb2 C43 2.927(8) . ?
Tb3 O7 2.232(5) . ?
Tb3 O10 2.259(7) 2 ?
Tb3 O16 2.375(5) . ?
Tb3 O6 2.395(5) . ?
Tb3 O18 2.425(5) . ?
Tb3 N3 2.491(7) . ?
Tb3 O17 2.500(5) . ?
Tb3 N4 2.514(7) . ?
Tb3 C45 2.831(7) . ?
N1 C8 1.285(10) . ?
N1 C9 1.450(10) . ?
N2 C11 1.273(10) . ?
N2 C10 1.467(10) . ?
N3 C26 1.264(12) . ?
N3 C27 1.507(12) . ?
N4 C29 1.277(12) . ?
N4 C28 1.466(12) . ?
O1 C2 1.391(10) . ?
O1 C1 1.421(12) . ?
O2 C7 1.298(9) . ?
O3 C17 1.322(8) . ?
O4 C16 1.377(8) . ?
O4 C18 1.437(9) . ?
O5 C20 1.390(9) . ?
O5 C19 1.439(10) . ?
O6 C25 1.327(9) . ?
O7 C35 1.320(9) . ?
O8 C34 1.367(11) . ?
O8 C36 1.432(12) . ?
O9 C37 1.236(11) . ?
O10 C37 1.256(12) . ?
O10 Tb3 2.259(7) 2_545 ?
O11 C39 1.269(10) . ?
O12 C39 1.249(10) . ?
O13 C41 1.235(9) . ?
O14 C41 1.290(9) . ?
O15 C43 1.254(9) . ?
O16 C43 1.283(9) . ?
O17 C45 1.278(9) . ?
O18 C45 1.249(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.376(12) . ?
C2 C7 1.419(11) . ?
C3 C4 1.368(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(14) . ?
C4 H4A 0.9300 . ?
C5 C6 1.409(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.408(11) . ?
C6 C8 1.451(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.512(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.448(11) . ?
C11 H11A 0.9300 . ?
C12 C17 1.407(10) . ?
C12 C13 1.425(10) . ?
C13 C14 1.352(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.382(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.376(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.414(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.383(12) . ?
C20 C25 1.398(12) . ?
C21 C22 1.410(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.360(14) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.425(11) . ?
C24 C26 1.453(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.454(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.432(13) . ?
C29 H29A 0.9300 . ?
C30 C35 1.402(11) . ?
C30 C31 1.425(12) . ?
C31 C32 1.364(14) . ?
C31 H31A 0.9300 . ?
C32 C33 1.396(13) . ?
C32 H32A 0.9300 . ?
C33 C34 1.376(12) . ?
C33 H33A 0.9300 . ?
C34 C35 1.416(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.47(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.515(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.495(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.501(11) . ?
C45 C46 1.507(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O19 C49 1.413(12) . ?
O19 C48 1.591(16) . ?
C50 C49 1.450(15) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49B 0.9700 . ?
C49 H49A 0.9700 . ?
C48 C47 1.51(2) . ?
C48 H48B 0.9700 . ?
C48 H48A 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O20 O20 1.38(5) 3_676 ?
O20 C51 1.45(4) . ?
O20 H20A 0.8499 . ?
C51 H51C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
