#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:43:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249509.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_7249509
loop_
_publ_author_name
'Wang, Xue-Ting'
'Lv, Fang-Wen'
'Qin, Hang'
'Dai, Xin-Tong'
'Jin, Shan'
'Zheng, Xiu-Ying'
_publ_section_title
;
 Amplified circularly polarized luminescence of chiral lanthanide-based
 chains through helical assembly
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6676
_journal_page_last               6682
_journal_paper_doi               10.1039/D4CE00957F
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         '0.5(C138 H126 N8 O32 Tb4), Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C69 H64 Cl N4 O20.5 Tb2'
_chemical_formula_weight         1630.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.903(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6917(7)
_cell_length_b                   28.1150(14)
_cell_length_c                   17.3468(9)
_cell_measurement_reflns_used    35514
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.75
_cell_measurement_theta_min      3.14
_cell_volume                     6578.0(6)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
 1928 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61886
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    11.481
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.645
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details
;
 Flack x determined using 6867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         21994
_refine_ls_number_restraints     1300
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+268.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2318
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.900
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                18728
_reflns_number_total             21994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00957f2.cif
_cod_data_source_block           S-Tb-phen
_cod_depositor_comments
'Adding full bibliography for 7249504--7249511.cif.'
_cod_original_formula_sum        'C69 H64 Cl N4 O20.50 Tb2'
_cod_database_code               7249509
_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_max   0.803
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C51-C120 = C61-C120 = C61-C59 = C59-C28 = C67-C59 = C67-C118 = C48-C118 = C28-
 C26 = C48-C26 = C93-C47 = C93-C48 = C47-C102 = C66-C136 = C136-C124 = C124-
 C116 = C83-C116 = C66-C50 = C83-C50 = C78-C130 = C78-C62 = C62-C109 = C121-
 C109 = C125-C121 = C130-C125 = C52-C41 = C87-C41 = C87-C43 = C43-C39 = C97-C43
 = C97-C7 = C7-C31 = C31-C16 = C39-C16 = C58-C31 = C64-C58 = C64-C54 = C8-C60 =
 C8-C131 = C138-C131 = C138-C129 = C98-C129 = C98-C60 = C35-C18 = C9-C18 = C9-
 C114 = C114-C106 = C75-C106 = C75-C35 = C57-C3 = C57-C49 = C95-C49 = C95-C27 =
 C27-C22 = C3-C22 = C77-C134 = C134-C132 = Cl1-O35 = C68-C115 = C132-C115 = C77-
 C20 = C68-C20 = C85-C11 = C85-C126 = C126-C122 = C70-C122 = C70-C37 = C37-C11 =
  C90-C30 = C90-C76 = C76-C104 = C96-C104 = C72-C104 = C72-C21 = C6-C21 = C6-
 C23 = C96-C23 = C6-C44 = C53-C44 = C53-C17 = C34-C103 = C89-C34 = C110-C103 =
 C128-C110 = C82-C128 = C89-C82 = C84-C14 = C84-C71 = C71-C117 = C117-C113 =
 C69-C113 = C69-C14 = C94-C107 = C94-C46 = C46-C123 = C127-C123 = C137-C127 =
 C137-C107 = C73-C29 = C73-C65 = C86-C29 = C86-C79 = C79-C108 = C13-C108 = C99-
 C13 = C99-C45 = C86-C45 = C91-C13 = C91-C38 = C42-C38
 1.38 with sigma of 0.0002
 C89-C2 = C2-C15 = C37-C25 = C81-C25 = C4-C33 = C33-C22 = C74-C32 = C94-C32 =
 C69-C40 = C56-C40 = C18-C101 = C101-C1 = C66-C12 = C12-C10 = C20-C19 = C5-C19 =
  C63-C100 = C60-C100 = C130-C111 = C36-C111
 1.5 with sigma of 0.0002
3. Rigid bond restraints
 C101, C1, O1, O26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O26) = Uanis(O1)
5.a Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O41(H41A,H41B)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C19(H19), C25(H25), C32(H32), C33(H33), C40(H40),
 C100(H100), C101(H101), C111(H111)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C14(H14), C17(H17), C21(H21),
 C27(H27), C29(H29), C30(H30), C34(H34), C35(H35), C38(H38), C41(H41), C42(H42),
  C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C57(H57), C58(H58), C61(H61), C62(H62), C64(H64), C65(H65),
  C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75),
 C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84), C85(H85),
  C87(H87), C90(H90), C91(H91), C93(H93), C95(H95), C97(H97), C98(H98),
 C102(H102), C103(H103), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117),
 C118(H118), C120(H120), C121(H121), C122(H122), C123(H123), C124(H124),
 C125(H125), C126(H126), C127(H127), C128(H128), C129(H129), C131(H131),
 C132(H132), C134(H134), C136(H136), C137(H137), C138(H138)
5.d Idealised Me refined with riding coordinates:
 C55(H55A,H55B,H55C)
5.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C80(H80A,H80B,H80C), C88(H88A,H88B,H88C), C92(H92A,H92B,
 H92C), C105(H10A,H10B,H10C), C112(H11A,H11B,H11C), C119(H11D,H11E,H11F),
 C133(H13C,H13D,H13E), C135(H13F,H13G,H13H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
Tb1 Tb 0.41712(10) 0.51166(10) -0.11776(8) 0.0136(3) Uani 1 1 d . U . . .
Tb2 Tb 0.60456(10) 0.54070(10) 0.41928(8) 0.0146(3) Uani 1 1 d . U . . .
Tb3 Tb 0.58685(10) 0.46003(10) 0.09005(8) 0.0126(3) Uani 1 1 d . U . . .
Tb4 Tb 0.38338(10) 0.58308(10) 0.54201(8) 0.0121(3) Uani 1 1 d . U . . .
Cl1 Cl 0.9705(4) 0.2289(2) -0.0235(5) 0.0331(15) Uani 1 1 d D U . . .
Cl2 Cl -0.0603(6) 0.8155(3) 0.3942(6) 0.055(2) Uani 1 1 d . U . . .
O1 O 0.5825(10) 0.4645(5) 0.3494(8) 0.0078(17) Uani 1 1 d . U . . .
O2 O 0.4351(12) 0.5468(6) 0.4131(9) 0.019(3) Uani 1 1 d . U . . .
O3 O 0.5571(12) 0.4841(6) 0.5057(10) 0.018(3) Uani 1 1 d . U . . .
O4 O 0.4258(12) 0.4597(7) 0.1219(10) 0.023(3) Uani 1 1 d . U . . .
O5 O 0.5523(12) 0.5401(6) 0.0961(10) 0.020(3) Uani 1 1 d . U . . .
O6 O 0.4230(12) 0.5841(6) 0.8073(9) 0.019(3) Uani 1 1 d . U . . .
O7 O 0.4335(12) 0.6453(6) 0.4678(10) 0.018(3) Uani 1 1 d . U . . .
O8 O 0.4251(13) 0.6572(6) 0.6414(9) 0.019(3) Uani 1 1 d . U . . .
O9 O 0.2295(13) 0.4942(6) 0.2976(10) 0.021(3) Uani 1 1 d . U . . .
O10 O 0.4633(13) 0.4228(6) 0.6494(10) 0.023(3) Uani 1 1 d . U . . .
O11 O 0.5134(12) 0.4017(6) 0.0038(9) 0.018(3) Uani 1 1 d . U . . .
O12 O 0.5709(13) 0.5610(6) 0.2827(10) 0.023(4) Uani 1 1 d . U . . .
H12A H 0.5875 0.5902 0.2764 0.034 Uiso 1 1 d R . . . .
H12B H 0.5076 0.5606 0.2656 0.034 Uiso 1 1 d R . . . .
O13 O 0.3996(12) 0.4881(6) -0.2515(10) 0.021(4) Uani 1 1 d . U . . .
H13A H 0.4081 0.5131 -0.2853 0.031 Uiso 1 1 d R . . . .
H13B H 0.4494 0.4672 -0.2619 0.031 Uiso 1 1 d R . . . .
O14 O 0.3942(13) 0.5723(6) 0.6785(10) 0.021(3) Uani 1 1 d . U . . .
O15 O 0.5844(12) 0.5119(7) -0.1451(10) 0.025(3) Uani 1 1 d . U . . .
O16 O 0.4470(12) 0.4278(6) -0.1141(9) 0.015(3) Uani 1 1 d . U . . .
O17 O 0.3611(13) 0.3453(6) -0.1554(10) 0.024(3) Uani 1 1 d . U . . .
O18 O 0.5520(12) 0.5822(7) 0.5735(10) 0.023(3) Uani 1 1 d . U . . .
N1 N 0.2210(15) 0.5464(8) 0.5749(11) 0.020(3) Uani 1 1 d . U . . .
O19 O 0.4846(13) 0.5676(6) -0.0236(10) 0.020(3) Uani 1 1 d . U . . .
O20 O 0.6254(13) 0.4872(7) -0.0242(10) 0.024(3) Uani 1 1 d . U . . .
O21 O 0.5692(12) 0.3907(6) 0.1820(9) 0.016(3) Uani 1 1 d . U . . .
O22 O 0.1923(13) 0.4911(7) 0.0158(11) 0.025(3) Uani 1 1 d . U . . .
O23 O 0.2803(12) 0.5578(6) 0.4226(9) 0.018(3) Uani 1 1 d . U . . .
O24 O 0.5490(13) 0.6270(6) 0.1586(11) 0.025(3) Uani 1 1 d . U . . .
O25 O 0.4214(13) 0.5011(6) 0.5601(10) 0.022(3) Uani 1 1 d . U . . .
O26 O 0.6127(10) 0.4776(5) 0.2266(8) 0.0078(17) Uani 1 1 d . U . . .
O27 O 0.3822(12) 0.4840(6) 0.0006(10) 0.022(3) Uani 1 1 d . U . . .
O28 O 0.6008(13) 0.7083(6) 0.3685(11) 0.026(3) Uani 1 1 d . U . . .
O29 O 0.7711(14) 0.5524(7) 0.6967(11) 0.030(3) Uani 1 1 d . U . . .
C1 C 0.5883(15) 0.4523(2) 0.2832(11) 0.0080(19) Uani 1 1 d D U . . .
C2 C 0.4221(7) 0.6504(2) 0.7232(9) 0.020(2) Uani 1 1 d D U . . .
H2 H 0.4863 0.6618 0.7542 0.024 Uiso 1 1 calc R . . . .
O30 O 1.0066(15) 0.2407(8) 0.0569(14) 0.042(4) Uani 1 1 d . U . . .
O31 O 0.8193(13) 0.5158(7) -0.0326(11) 0.028(3) Uani 1 1 d . U . . .
N2 N 0.7361(15) 0.4044(8) 0.0851(12) 0.021(3) Uani 1 1 d . U . . .
N3 N 0.2397(16) 0.4785(8) -0.1615(12) 0.023(3) Uani 1 1 d . U . . .
O32 O 0.5662(13) 0.6230(6) 0.4154(10) 0.022(3) Uani 1 1 d . U . . .
C3 C 0.3260(9) 0.5683(4) 0.1783(4) 0.024(3) Uani 1 1 d D U . . .
H3 H 0.3792 0.5477 0.1724 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3427(16) 0.5454(6) 0.3838(5) 0.018(2) Uani 1 1 d D U . . .
O33 O 0.6962(13) 0.5658(6) 0.5393(10) 0.024(3) Uani 1 1 d . U . . .
C5 C 0.3585(6) 0.4719(9) 0.0641(11) 0.022(3) Uani 1 1 d D U . . .
N4 N 0.2293(15) 0.6369(8) 0.5181(12) 0.022(3) Uani 1 1 d . U . . .
N5 N 0.2757(16) 0.5703(8) -0.1114(12) 0.024(3) Uani 1 1 d . U . . .
N6 N 0.7586(15) 0.4880(8) 0.4489(12) 0.023(3) Uani 1 1 d . U . . .
C6 C 0.0534(5) 0.5581(2) 0.5962(8) 0.024(3) Uani 1 1 d D U . . .
C7 C 1.0148(6) 0.4512(2) 0.1904(11) 0.024(3) Uani 1 1 d D U . . .
H7 H 1.0782 0.4617 0.2155 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5997(8) 0.6581(6) -0.0406(4) 0.031(3) Uani 1 1 d D U . . .
H8 H 0.5391 0.6497 -0.0732 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7657(4) 0.3844(5) 0.2962(9) 0.022(3) Uani 1 1 d D U . . .
H9 H 0.7728 0.4114 0.2648 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4617(12) 0.3956(3) -0.0634(13) 0.017(2) Uani 1 1 d D U . . .
C11 C 0.3652(6) 0.7173(4) 0.3294(6) 0.028(3) Uani 1 1 d D U . . .
H11 H 0.3771 0.6888 0.3031 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4158(6) 0.3473(2) -0.0782(14) 0.020(2) Uani 1 1 d D U . . .
H12 H 0.3695 0.3418 -0.0404 0.025 Uiso 1 1 calc R . . . .
C13 C 0.9340(5) 0.4757(3) 0.4460(8) 0.025(3) Uani 1 1 d D U . . .
O34 O 1.0192(16) 0.2594(8) -0.0741(14) 0.044(4) Uani 1 1 d . U . . .
C14 C 0.4562(8) 0.3757(4) 0.4522(4) 0.026(3) Uani 1 1 d D U . . .
H14 H 0.5210 0.3837 0.4437 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4124(18) 0.5982(3) 0.7375(13) 0.020(2) Uani 1 1 d D U . . .
O35 O 0.8691(4) 0.2355(8) -0.0389(14) 0.044(4) Uani 1 1 d D U . . .
C16 C 0.8425(6) 0.4664(3) 0.1462(10) 0.021(2) Uani 1 1 d D U . . .
N7 N 0.7589(15) 0.4968(8) 0.1366(12) 0.020(3) Uani 1 1 d . U . . .
C17 C 0.2141(7) 0.5016(6) 0.5977(9) 0.023(3) Uani 1 1 d D U . . .
H17 H 0.2691 0.4812 0.5959 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6718(5) 0.3717(3) 0.3077(6) 0.019(2) Uani 1 1 d D U . . .
C19 C 0.2536(6) 0.4665(2) 0.0772(11) 0.025(3) Uani 1 1 d D U . . .
H19 H 0.2479 0.4827 0.1275 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2309(11) 0.4148(2) 0.0860(4) 0.028(3) Uani 1 1 d D U . . .
C21 C -0.0281(6) 0.5875(2) 0.5931(9) 0.026(3) Uani 1 1 d D U . . .
H21 H -0.0857 0.5767 0.6115 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2831(6) 0.5644(3) 0.2445(4) 0.023(3) Uani 1 1 d D U . . .
O36 O 0.9911(15) 0.1800(7) -0.0394(14) 0.041(4) Uani 1 1 d . U . . .
C23 C 0.1378(6) 0.5749(3) 0.5719(8) 0.023(2) Uani 1 1 d D U . . .
C24 C 0.519(2) 0.6719(9) 0.1859(16) 0.027(5) Uani 1 1 d . U . . .
H24A H 0.5419 0.6976 0.1554 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.5476 0.6758 0.2413 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.4463 0.6729 0.1797 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.5272(6) 0.7049(3) 0.4193(12) 0.025(3) Uani 1 1 d D U . . .
H25 H 0.5582 0.7193 0.4705 0.030 Uiso 1 1 calc R . . . .
C26 C 0.1595(5) 0.5079(3) -0.1580(11) 0.026(3) Uani 1 1 d D U . . .
C27 C 0.2063(7) 0.5953(3) 0.2498(6) 0.026(3) Uani 1 1 d D U . . .
H27 H 0.1764 0.5939 0.2953 0.031 Uiso 1 1 calc R . . . .
C28 C 0.1746(6) 0.5545(2) -0.1340(11) 0.027(3) Uani 1 1 d D U . . .
C29 C 0.9433(7) 0.6144(2) 0.3604(10) 0.027(3) Uani 1 1 d D U . . .
H29 H 1.0033 0.6277 0.3496 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2273(8) 0.6800(5) 0.4883(15) 0.023(3) Uani 1 1 d D U . . .
H30 H 0.2862 0.6913 0.4724 0.028 Uiso 1 1 calc R . . . .
C31 C 0.9357(5) 0.4824(2) 0.1790(10) 0.022(3) Uani 1 1 d D U . . .
C32 C 0.6969(11) 0.5880(3) 0.6716(5) 0.030(3) Uani 1 1 d D U . . .
H32 H 0.6460 0.5858 0.7065 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3124(16) 0.5255(3) 0.3030(4) 0.020(2) Uani 1 1 d D U . . .
H33 H 0.3697 0.5076 0.2883 0.024 Uiso 1 1 calc R . . . .
C34 C 0.2436(4) 0.6647(4) 0.7189(10) 0.028(3) Uani 1 1 d D U . . .
H34 H 0.2316 0.6364 0.6887 0.034 Uiso 1 1 calc R . . . .
C35 C 0.6646(7) 0.3331(3) 0.3554(7) 0.022(3) Uani 1 1 d D U . . .
H35 H 0.6017 0.3242 0.3668 0.026 Uiso 1 1 calc R . . . .
C36 C 0.6466(6) 0.4996(10) -0.0874(12) 0.024(3) Uani 1 1 d D U . . .
C37 C 0.4347(6) 0.7330(3) 0.3915(6) 0.027(3) Uani 1 1 d D U . . .
N8 N 0.7681(15) 0.5767(8) 0.3896(12) 0.024(3) Uani 1 1 d . U . . .
C38 C 0.8395(5) 0.4155(4) 0.4996(10) 0.026(3) Uani 1 1 d D U . . .
H38 H 0.8344 0.3851 0.5224 0.031 Uiso 1 1 calc R . . . .
C39 C 0.8303(6) 0.4199(2) 0.1212(11) 0.022(2) Uani 1 1 d D U . . .
C40 C 0.4899(10) 0.4237(3) 0.5739(6) 0.023(2) Uani 1 1 d D U . . .
H40 H 0.5589 0.4111 0.5786 0.027 Uiso 1 1 calc R . . . .
C41 C 0.8035(5) 0.3299(4) 0.0612(10) 0.022(3) Uani 1 1 d D U . . .
H41 H 0.7930 0.2991 0.0387 0.027 Uiso 1 1 calc R . . . .
C42 C 0.7590(8) 0.4455(5) 0.4819(15) 0.024(3) Uani 1 1 d D U . . .
H42 H 0.6980 0.4346 0.4947 0.029 Uiso 1 1 calc R . . . .
C43 C 0.9099(5) 0.3891(2) 0.1283(9) 0.024(3) Uani 1 1 d D U . . .
C44 C 0.0514(7) 0.5116(2) 0.6213(10) 0.025(3) Uani 1 1 d D U . . .
H44 H -0.0069 0.4995 0.6370 0.031 Uiso 1 1 calc R . . . .
C45 C 0.8554(6) 0.5498(3) 0.4034(9) 0.025(3) Uani 1 1 d D U . . .
C46 C 0.7393(12) 0.6679(3) 0.6186(5) 0.037(3) Uani 1 1 d D U . . .
H46 H 0.7051 0.6594 0.5681 0.045 Uiso 1 1 calc R . . . .
C47 C 0.1294(5) 0.4147(4) -0.2070(13) 0.027(3) Uani 1 1 d D U . . .
H47 H 0.1196 0.3825 -0.2229 0.032 Uiso 1 1 calc R . . . .
C48 C 0.0640(5) 0.4913(2) -0.1803(11) 0.029(3) Uani 1 1 d D U . . .
C49 C 0.2133(6) 0.6297(5) 0.1265(5) 0.028(3) Uani 1 1 d D U . . .
H49 H 0.1873 0.6504 0.0847 0.033 Uiso 1 1 calc R . . . .
C50 C 0.5676(6) 0.3092(4) -0.1123(6) 0.024(3) Uani 1 1 d D U . . .
H50 H 0.5702 0.3344 -0.1484 0.029 Uiso 1 1 calc R . . . .
C51 C 0.2880(8) 0.6144(4) -0.0884(13) 0.025(3) Uani 1 1 d D U . . .
H51 H 0.3543 0.6252 -0.0737 0.030 Uiso 1 1 calc R . . . .
C52 C 0.7262(8) 0.3619(4) 0.0566(14) 0.021(3) Uani 1 1 d D U . . .
H52 H 0.6624 0.3521 0.0311 0.026 Uiso 1 1 calc R . . . .
C53 C 0.1329(5) 0.4824(4) 0.6238(9) 0.025(3) Uani 1 1 d D U . . .
H53 H 0.1331 0.4507 0.6427 0.030 Uiso 1 1 calc R . . . .
C54 C 0.7735(7) 0.5436(7) 0.1580(12) 0.022(3) Uani 1 1 d D U . . .
H54 H 0.7185 0.5647 0.1521 0.026 Uiso 1 1 calc R . . . .
C55 C 0.525(2) 0.3455(9) 0.1624(14) 0.020(4) Uani 1 1 d . U . . .
H55A H 0.4566 0.3457 0.1729 0.031 Uiso 1 1 calc R . . . .
H55B H 0.5629 0.3208 0.1941 0.031 Uiso 1 1 calc R . . . .
H55C H 0.5239 0.3390 0.1068 0.031 Uiso 1 1 calc R . . . .
C56 C 0.4904(18) 0.4742(3) 0.5463(11) 0.020(2) Uani 1 1 d D U . . .
C57 C 0.2938(7) 0.6012(3) 0.1206(6) 0.026(3) Uani 1 1 d D U . . .
H57 H 0.3268 0.6043 0.0770 0.032 Uiso 1 1 calc R . . . .
C58 C 0.9474(7) 0.5300(2) 0.1974(12) 0.024(3) Uani 1 1 d D U . . .
H58 H 1.0117 0.5420 0.2171 0.028 Uiso 1 1 calc R . . . .
C59 C 0.0964(5) 0.5853(2) -0.1327(11) 0.030(3) Uani 1 1 d D U . . .
C60 C 0.6125(6) 0.6491(5) 0.0387(4) 0.029(3) Uani 1 1 d D U . . .
C61 C 0.1176(6) 0.6310(3) -0.1060(11) 0.029(3) Uani 1 1 d D U . . .
H61 H 0.0644 0.6522 -0.1032 0.035 Uiso 1 1 calc R . . . .
C62 C 0.7582(7) 0.3727(3) -0.1853(9) 0.029(3) Uani 1 1 d D U . . .
H62 H 0.7186 0.3543 -0.2248 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5235(18) 0.5737(3) 0.0482(12) 0.020(2) Uani 1 1 d D U . . .
C64 C 0.8671(5) 0.5604(4) 0.1878(12) 0.024(3) Uani 1 1 d D U . . .
H64 H 0.8763 0.5930 0.2017 0.028 Uiso 1 1 calc R . . . .
C65 C 0.7721(7) 0.6219(6) 0.3652(11) 0.026(3) Uani 1 1 d D U . . .
H65 H 0.7137 0.6407 0.3590 0.031 Uiso 1 1 calc R . . . .
C66 C 0.4935(6) 0.3092(3) -0.0674(5) 0.023(3) Uani 1 1 d D U . . .
C67 C 0.0005(5) 0.5690(3) -0.1550(12) 0.032(3) Uani 1 1 d D U . . .
H67 H -0.0544 0.5896 -0.1542 0.039 Uiso 1 1 calc R . . . .
C68 C 0.1810(12) 0.3885(2) 0.0244(6) 0.031(3) Uani 1 1 d D U . . .
H68 H 0.1582 0.4033 -0.0246 0.037 Uiso 1 1 calc R . . . .
C69 C 0.4231(5) 0.3923(4) 0.5180(5) 0.025(3) Uani 1 1 d D U . . .
C70 C 0.4161(7) 0.7744(3) 0.4291(8) 0.029(3) Uani 1 1 d D U . . .
H70 H 0.4634 0.7858 0.4717 0.035 Uiso 1 1 calc R . . . .
C71 C 0.3030(6) 0.3351(5) 0.4124(5) 0.029(3) Uani 1 1 d D U . . .
H71 H 0.2635 0.3138 0.3777 0.034 Uiso 1 1 calc R . . . .
C72 C -0.0244(6) 0.6327(3) 0.5630(8) 0.026(3) Uani 1 1 d D U . . .
H72 H -0.0809 0.6527 0.5600 0.031 Uiso 1 1 calc R . . . .
C73 C 0.8584(5) 0.6417(4) 0.3487(11) 0.027(3) Uani 1 1 d D U . . .
H73 H 0.8593 0.6734 0.3299 0.033 Uiso 1 1 calc R . . . .
C74 C 0.6455(14) 0.5783(9) 0.5895(5) 0.026(3) Uani 1 1 d D U . . .
C75 C 0.7477(5) 0.3073(4) 0.3869(10) 0.025(3) Uani 1 1 d D U . . .
H75 H 0.7403 0.2798 0.4171 0.030 Uiso 1 1 calc R . . . .
C76 C 0.0625(7) 0.6946(3) 0.5048(7) 0.027(3) Uani 1 1 d D U . . .
H76 H 0.0065 0.7150 0.5007 0.032 Uiso 1 1 calc R . . . .
C77 C 0.2610(15) 0.3924(3) 0.1570(5) 0.031(3) Uani 1 1 d D U . . .
H77 H 0.2952 0.4103 0.1997 0.037 Uiso 1 1 calc R . . . .
C78 C 0.7287(9) 0.4178(3) -0.1677(7) 0.028(3) Uani 1 1 d D U . . .
H78 H 0.6668 0.4293 -0.1942 0.033 Uiso 1 1 calc R . . . .
C79 C 1.0245(6) 0.5384(3) 0.3981(10) 0.027(3) Uani 1 1 d D U . . .
H79 H 1.0848 0.5496 0.3845 0.033 Uiso 1 1 calc R . . . .
C80 C 0.485(2) 0.3795(10) 0.6938(17) 0.029(5) Uani 1 1 d . U . . .
H80A H 0.4369 0.3550 0.6733 0.044 Uiso 1 1 calc GR . . . .
H80B H 0.4818 0.3856 0.7489 0.044 Uiso 1 1 calc GR . . . .
H80C H 0.5521 0.3686 0.6894 0.044 Uiso 1 1 calc GR . . . .
C81 C 0.5118(17) 0.6533(3) 0.4352(13) 0.022(2) Uani 1 1 d D U . . .
C82 C 0.3561(7) 0.7202(3) 0.7904(7) 0.026(3) Uani 1 1 d D U . . .
H82 H 0.4221 0.7298 0.8104 0.031 Uiso 1 1 calc R . . . .
C83 C 0.6379(8) 0.2736(3) -0.1058(7) 0.026(3) Uani 1 1 d D U . . .
H83 H 0.6856 0.2734 -0.1395 0.031 Uiso 1 1 calc R . . . .
C84 C 0.3960(6) 0.3475(4) 0.3987(7) 0.026(3) Uani 1 1 d D U . . .
H84 H 0.4184 0.3368 0.3528 0.032 Uiso 1 1 calc R . . . .
C85 C 0.2789(7) 0.7425(3) 0.3050(8) 0.032(3) Uani 1 1 d D U . . .
H85 H 0.2323 0.7315 0.2617 0.038 Uiso 1 1 calc R . . . .
C86 C 0.9431(5) 0.5682(2) 0.3872(9) 0.027(3) Uani 1 1 d D U . . .
C87 C 0.8964(7) 0.3434(3) 0.0991(9) 0.024(3) Uani 1 1 d D U . . .
H87 H 0.9502 0.3216 0.1050 0.029 Uiso 1 1 calc R . . . .
C88 C 0.253(2) 0.4542(10) 0.3469(16) 0.027(5) Uani 1 1 d . U . . .
H88A H 0.3122 0.4385 0.3340 0.040 Uiso 1 1 calc GR . . . .
H88B H 0.1974 0.4319 0.3391 0.040 Uiso 1 1 calc GR . . . .
H88C H 0.2664 0.4645 0.4016 0.040 Uiso 1 1 calc GR . . . .
C89 C 0.3395(5) 0.6792(3) 0.7463(7) 0.024(3) Uani 1 1 d D U . . .
C90 C 0.1465(5) 0.7100(4) 0.4782(9) 0.026(3) Uani 1 1 d D U . . .
H90 H 0.1485 0.7402 0.4540 0.031 Uiso 1 1 calc R . . . .
C91 C 0.9279(6) 0.4323(3) 0.4821(8) 0.026(3) Uani 1 1 d D U . . .
H91 H 0.9860 0.4135 0.4952 0.032 Uiso 1 1 calc R . . . .
C92 C 0.296(2) 0.3062(10) -0.1693(18) 0.032(5) Uani 1 1 d . U . . .
H92A H 0.2556 0.3090 -0.2217 0.049 Uiso 1 1 calc GR . . . .
H92B H 0.2518 0.3059 -0.1302 0.049 Uiso 1 1 calc GR . . . .
H92C H 0.3337 0.2766 -0.1658 0.049 Uiso 1 1 calc GR . . . .
C93 C 0.0501(7) 0.4444(2) -0.2034(11) 0.028(3) Uani 1 1 d D U . . .
H93 H -0.0154 0.4324 -0.2172 0.034 Uiso 1 1 calc R . . . .
C94 C 0.7409(11) 0.6369(3) 0.6805(4) 0.035(3) Uani 1 1 d D U . . .
C95 C 0.1705(9) 0.6282(4) 0.1929(4) 0.028(3) Uani 1 1 d D U . . .
H95 H 0.1180 0.6491 0.1992 0.034 Uiso 1 1 calc R . . . .
C96 C 0.1409(6) 0.6208(2) 0.5442(10) 0.023(2) Uani 1 1 d D U . . .
C97 C 1.0016(6) 0.4046(3) 0.1654(9) 0.025(3) Uani 1 1 d D U . . .
H97 H 1.0560 0.3832 0.1739 0.030 Uiso 1 1 calc R . . . .
C98 C 0.6988(6) 0.6647(5) 0.0848(6) 0.034(3) Uani 1 1 d D U . . .
H98 H 0.7074 0.6598 0.1398 0.040 Uiso 1 1 calc R . . . .
C99 C 0.8507(6) 0.5041(3) 0.4317(10) 0.024(3) Uani 1 1 d D U . . .
C100 C 0.5323(7) 0.6248(3) 0.0730(7) 0.024(3) Uani 1 1 d D U . . .
H100 H 0.4680 0.6410 0.0526 0.029 Uiso 1 1 calc R . . . .
C101 C 0.5840(7) 0.3997(2) 0.2682(9) 0.014(2) Uani 1 1 d D U . . .
H101 H 0.5243 0.3872 0.2876 0.016 Uiso 1 1 calc R . . . .
C102 C 0.2234(7) 0.4335(6) -0.1867(14) 0.025(3) Uani 1 1 d D U . . .
H102 H 0.2788 0.4138 -0.1906 0.030 Uiso 1 1 calc R . . . .
C103 C 0.1652(7) 0.6914(3) 0.7354(8) 0.031(3) Uani 1 1 d D U . . .
H103 H 0.0992 0.6810 0.7174 0.037 Uiso 1 1 calc R . . . .
C104 C 0.0586(5) 0.6499(2) 0.5371(7) 0.025(3) Uani 1 1 d D U . . .
C105 C 0.809(2) 0.5643(10) -0.0264(18) 0.033(5) Uani 1 1 d . U . . .
H10A H 0.7745 0.5771 -0.0764 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.8743 0.5791 -0.0130 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.7698 0.5713 0.0147 0.050 Uiso 1 1 calc GR . . . .
C106 C 0.8412(6) 0.3206(4) 0.3756(7) 0.026(3) Uani 1 1 d D U . . .
H106 H 0.8983 0.3034 0.3996 0.031 Uiso 1 1 calc R . . . .
C107 C 0.7920(11) 0.6503(3) 0.7528(5) 0.039(3) Uani 1 1 d D U . . .
H107 H 0.7959 0.6287 0.7954 0.047 Uiso 1 1 calc R . . . .
C108 C 1.0216(6) 0.4930(3) 0.4279(8) 0.027(3) Uani 1 1 d D U . . .
H108 H 1.0795 0.4738 0.4358 0.033 Uiso 1 1 calc R . . . .
C109 C 0.8458(7) 0.3546(4) -0.1447(7) 0.028(3) Uani 1 1 d D U . . .
H109 H 0.8672 0.3237 -0.1563 0.034 Uiso 1 1 calc R . . . .
C110 C 0.1818(6) 0.7329(3) 0.7779(8) 0.032(3) Uani 1 1 d D U . . .
H110 H 0.1275 0.7515 0.7880 0.038 Uiso 1 1 calc R . . . .
C111 C 0.7536(6) 0.4963(3) -0.0957(11) 0.026(3) Uani 1 1 d D U . . .
H111 H 0.7608 0.5160 -0.1424 0.031 Uiso 1 1 calc R . . . .
C112 C 0.736(2) 0.5047(10) 0.6876(18) 0.035(5) Uani 1 1 d . U . . .
H11A H 0.7350 0.4945 0.6334 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.6692 0.5028 0.7000 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.7806 0.4838 0.7230 0.052 Uiso 1 1 calc GR . . . .
C113 C 0.3275(5) 0.3820(5) 0.5278(7) 0.027(3) Uani 1 1 d D U . . .
H113 H 0.3030 0.3949 0.5713 0.033 Uiso 1 1 calc R . . . .
C114 C 0.8495(7) 0.3594(3) 0.3286(7) 0.024(3) Uani 1 1 d D U . . .
H114 H 0.9127 0.3689 0.3185 0.028 Uiso 1 1 calc R . . . .
C115 C 0.1643(15) 0.3406(3) 0.0340(5) 0.033(3) Uani 1 1 d D U . . .
H115 H 0.1313 0.3226 -0.0090 0.040 Uiso 1 1 calc R . . . .
C116 C 0.6390(7) 0.2383(4) -0.0504(5) 0.027(3) Uani 1 1 d D U . . .
H116 H 0.6880 0.2140 -0.0449 0.033 Uiso 1 1 calc R . . . .
C117 C 0.2666(8) 0.3532(4) 0.4758(5) 0.029(3) Uani 1 1 d D U . . .
H117 H 0.2011 0.3459 0.4835 0.035 Uiso 1 1 calc R . . . .
C118 C -0.0137(6) 0.5223(3) -0.1784(12) 0.033(3) Uani 1 1 d D U . . .
H118 H -0.0796 0.5110 -0.1938 0.039 Uiso 1 1 calc R . . . .
C119 C 0.453(2) 0.7033(10) 0.6217(16) 0.029(5) Uani 1 1 d . U . . .
H11D H 0.5242 0.7080 0.6415 0.044 Uiso 1 1 calc GR . . . .
H11E H 0.4150 0.7270 0.6453 0.044 Uiso 1 1 calc GR . . . .
H11F H 0.4405 0.7071 0.5647 0.044 Uiso 1 1 calc GR . . . .
C120 C 0.2136(5) 0.6468(4) -0.0833(13) 0.027(3) Uani 1 1 d D U . . .
H120 H 0.2278 0.6783 -0.0651 0.033 Uiso 1 1 calc R . . . .
C121 C 0.9024(10) 0.3816(3) -0.0871(7) 0.028(3) Uani 1 1 d D U . . .
H121 H 0.9616 0.3691 -0.0573 0.034 Uiso 1 1 calc R . . . .
C122 C 0.3295(6) 0.7995(4) 0.4055(7) 0.032(3) Uani 1 1 d D U . . .
H122 H 0.3175 0.8279 0.4320 0.038 Uiso 1 1 calc R . . . .
C123 C 0.7872(11) 0.7112(3) 0.6297(6) 0.041(4) Uani 1 1 d D U . . .
H123 H 0.7872 0.7319 0.5864 0.049 Uiso 1 1 calc R . . . .
C124 C 0.5674(6) 0.2389(4) -0.0033(6) 0.026(3) Uani 1 1 d D U . . .
H124 H 0.5675 0.2150 0.0354 0.032 Uiso 1 1 calc R . . . .
C125 C 0.8715(7) 0.4271(3) -0.0737(9) 0.027(3) Uani 1 1 d D U . . .
H125 H 0.9119 0.4458 -0.0351 0.033 Uiso 1 1 calc R . . . .
C126 C 0.2604(9) 0.7836(3) 0.3434(6) 0.033(3) Uani 1 1 d D U . . .
H126 H 0.2006 0.8008 0.3274 0.040 Uiso 1 1 calc R . . . .
C127 C 0.8350(15) 0.7248(4) 0.7030(4) 0.043(4) Uani 1 1 d D U . . .
H127 H 0.8658 0.7551 0.7105 0.051 Uiso 1 1 calc R . . . .
C128 C 0.2777(5) 0.7474(4) 0.8057(10) 0.030(3) Uani 1 1 d D U . . .
H128 H 0.2898 0.7759 0.8353 0.036 Uiso 1 1 calc R . . . .
C129 C 0.7731(8) 0.6873(6) 0.0541(4) 0.037(3) Uani 1 1 d D U . . .
H129 H 0.8316 0.6978 0.0872 0.045 Uiso 1 1 calc R . . . .
C130 C 0.7849(6) 0.4469(2) -0.1132(6) 0.026(3) Uani 1 1 d D U . . .
C131 C 0.6742(6) 0.6792(5) -0.0730(7) 0.035(3) Uani 1 1 d D U . . .
H131 H 0.6661 0.6836 -0.1281 0.042 Uiso 1 1 calc R . . . .
C132 C 0.1947(13) 0.3185(4) 0.1051(4) 0.034(3) Uani 1 1 d D U . . .
H132 H 0.1827 0.2855 0.1110 0.040 Uiso 1 1 calc R . . . .
C133 C 0.0992(19) 0.5040(11) 0.0359(17) 0.031(5) Uani 1 1 d . U . . .
H13C H 0.0503 0.5083 -0.0120 0.046 Uiso 1 1 calc GR . . . .
H13D H 0.1064 0.5338 0.0656 0.046 Uiso 1 1 calc GR . . . .
H13E H 0.0769 0.4788 0.0678 0.046 Uiso 1 1 calc GR . . . .
C134 C 0.2427(13) 0.3448(3) 0.1674(6) 0.033(3) Uani 1 1 d D U . . .
H134 H 0.2630 0.3303 0.2170 0.039 Uiso 1 1 calc R . . . .
C135 C 0.645(2) 0.7529(10) 0.3651(19) 0.036(5) Uani 1 1 d . U . . .
H13F H 0.6742 0.7551 0.3174 0.054 Uiso 1 1 calc GR . . . .
H13G H 0.6971 0.7571 0.4110 0.054 Uiso 1 1 calc GR . . . .
H13H H 0.5949 0.7779 0.3644 0.054 Uiso 1 1 calc GR . . . .
C136 C 0.4956(8) 0.2739(3) -0.0118(6) 0.024(3) Uani 1 1 d D U . . .
H136 H 0.4469 0.2737 0.0211 0.029 Uiso 1 1 calc R . . . .
O37 O -0.061(2) 0.8036(12) 0.473(2) 0.083(6) Uani 1 1 d . U . . .
O38 O -0.094(2) 0.7768(11) 0.3499(19) 0.076(6) Uani 1 1 d . U . . .
O39 O 0.042(2) 0.8207(11) 0.403(2) 0.079(6) Uani 1 1 d . U . . .
C137 C 0.8377(13) 0.6940(3) 0.7653(6) 0.042(4) Uani 1 1 d D U . . .
H137 H 0.8706 0.7029 0.8161 0.051 Uiso 1 1 calc R . . . .
C138 C 0.7603(8) 0.6941(7) -0.0258(4) 0.037(3) Uani 1 1 d D U . . .
H138 H 0.8109 0.7090 -0.0483 0.045 Uiso 1 1 calc R . . . .
O40 O -0.119(2) 0.8556(9) 0.3864(17) 0.064(5) Uani 1 1 d . U . . .
O41 O -0.006(3) 0.7183(13) 0.237(2) 0.105(13) Uani 1 1 d . U . . .
H41A H 0.0259 0.7286 0.2030 0.158 Uiso 1 1 d R . . . .
H41B H 0.0256 0.7287 0.2804 0.158 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O6 Tb1 N3 105.1(6) 1_554 . ?
O6 Tb1 N5 65.0(6) 1_554 . ?
O13 Tb1 O6 73.7(6) . 1_554 ?
O13 Tb1 O15 75.5(6) . . ?
O13 Tb1 O16 74.9(6) . . ?
O13 Tb1 N3 71.5(6) . . ?
O13 Tb1 N5 105.7(6) . . ?
O15 Tb1 O6 76.9(6) . 1_554 ?
O15 Tb1 N3 144.6(7) . . ?
O15 Tb1 N5 139.1(7) . . ?
O16 Tb1 O6 145.1(5) . 1_554 ?
O16 Tb1 O15 81.0(6) . . ?
O16 Tb1 N3 78.5(6) . . ?
O16 Tb1 N5 139.6(6) . . ?
O19 Tb1 O6 76.4(6) . 1_554 ?
O19 Tb1 O13 145.8(6) . . ?
O19 Tb1 O15 82.0(6) . . ?
O19 Tb1 O16 126.8(6) . . ?
O19 Tb1 N3 133.2(6) . . ?
O19 Tb1 N5 75.4(6) . . ?
O27 Tb1 O6 141.9(6) . 1_554 ?
O27 Tb1 O13 139.9(6) . . ?
O27 Tb1 O15 121.4(6) . . ?
O27 Tb1 O16 72.9(6) . . ?
O27 Tb1 O19 74.0(6) . . ?
O27 Tb1 N3 79.2(6) . . ?
O27 Tb1 N5 84.6(6) . . ?
N5 Tb1 N3 64.3(7) . . ?
O1 Tb2 N6 67.7(6) . . ?
O1 Tb2 N8 106.3(6) . . ?
O2 Tb2 O1 90.3(5) . . ?
O2 Tb2 O3 72.2(6) . . ?
O2 Tb2 O12 85.2(6) . . ?
O2 Tb2 O32 73.1(6) . . ?
O2 Tb2 O33 113.5(6) . . ?
O2 Tb2 N6 147.1(7) . . ?
O2 Tb2 N8 149.1(7) . . ?
O3 Tb2 O1 72.5(5) . . ?
O3 Tb2 O12 139.6(6) . . ?
O3 Tb2 O32 126.5(6) . . ?
O3 Tb2 N6 77.8(6) . . ?
O3 Tb2 N8 137.2(7) . . ?
O12 Tb2 O1 74.6(5) . . ?
O12 Tb2 N6 110.3(7) . . ?
O12 Tb2 N8 74.8(6) . . ?
O32 Tb2 O1 146.1(6) . . ?
O32 Tb2 O12 74.7(6) . . ?
O32 Tb2 N6 138.0(7) . . ?
O32 Tb2 N8 78.9(7) . . ?
O33 Tb2 O1 134.6(5) . . ?
O33 Tb2 O3 78.6(6) . . ?
O33 Tb2 O12 141.8(6) . . ?
O33 Tb2 O32 79.3(6) . . ?
O33 Tb2 N6 72.5(6) . . ?
O33 Tb2 N8 73.1(6) . . ?
N6 Tb2 N8 63.6(7) . . ?
O4 Tb3 O21 70.1(6) . . ?
O4 Tb3 O26 75.7(5) . . ?
O4 Tb3 N2 141.2(7) . . ?
O4 Tb3 N7 140.3(6) . . ?
O5 Tb3 O4 77.7(6) . . ?
O5 Tb3 O11 130.3(6) . . ?
O5 Tb3 O21 132.4(5) . . ?
O5 Tb3 O26 75.5(5) . . ?
O5 Tb3 N2 139.6(6) . . ?
O5 Tb3 N7 77.2(6) . . ?
O11 Tb3 O4 80.2(6) . . ?
O11 Tb3 O21 77.7(5) . . ?
O11 Tb3 O26 139.3(5) . . ?
O11 Tb3 N2 79.0(6) . . ?
O11 Tb3 N7 139.1(6) . . ?
O20 Tb3 O4 124.9(6) . . ?
O20 Tb3 O5 78.0(6) . . ?
O20 Tb3 O11 79.3(6) . . ?
O20 Tb3 O21 149.6(6) . . ?
O20 Tb3 O26 141.3(6) . . ?
O20 Tb3 N2 82.6(6) . . ?
O20 Tb3 N7 78.5(6) . . ?
O21 Tb3 N2 73.7(6) . . ?
O21 Tb3 N7 106.9(6) . . ?
O26 Tb3 O21 63.4(5) . . ?
O26 Tb3 N2 100.0(6) . . ?
O26 Tb3 N7 68.5(6) . . ?
N7 Tb3 N2 64.3(7) . . ?
O2 Tb4 O8 140.7(5) . . ?
O2 Tb4 C4 26.1(6) . . ?
O7 Tb4 O2 71.3(5) . . ?
O7 Tb4 O8 74.0(5) . . ?
O7 Tb4 O14 132.2(6) . . ?
O7 Tb4 N1 139.3(6) . . ?
O7 Tb4 O23 86.1(6) . . ?
O7 Tb4 O25 136.1(6) . . ?
O7 Tb4 C4 77.3(5) . . ?
O7 Tb4 N4 77.4(6) . . ?
O8 Tb4 C4 150.4(5) . . ?
O14 Tb4 O2 144.2(5) . . ?
O14 Tb4 O8 59.4(5) . . ?
O14 Tb4 N1 68.8(6) . . ?
O14 Tb4 O23 138.6(6) . . ?
O14 Tb4 O25 76.6(6) . . ?
O14 Tb4 C4 150.1(5) . . ?
O14 Tb4 N4 98.4(6) . . ?
O18 Tb4 O2 78.0(6) . . ?
O18 Tb4 O7 76.1(6) . . ?
O18 Tb4 O8 76.1(6) . . ?
O18 Tb4 O14 82.7(6) . . ?
O18 Tb4 N1 144.3(6) . . ?
O18 Tb4 O23 128.6(6) . . ?
O18 Tb4 O25 76.6(6) . . ?
O18 Tb4 C4 104.2(6) . . ?
O18 Tb4 N4 144.5(7) . . ?
N1 Tb4 O2 113.2(6) . . ?
N1 Tb4 O8 105.1(6) . . ?
N1 Tb4 C4 91.7(6) . . ?
O23 Tb4 O2 50.6(5) . . ?
O23 Tb4 O8 143.7(5) . . ?
O23 Tb4 N1 71.0(6) . . ?
O23 Tb4 C4 24.5(6) . . ?
O23 Tb4 N4 72.0(6) . . ?
O25 Tb4 O2 69.8(6) . . ?
O25 Tb4 O8 130.3(6) . . ?
O25 Tb4 N1 76.2(6) . . ?
O25 Tb4 O23 84.8(6) . . ?
O25 Tb4 C4 76.9(6) . . ?
O25 Tb4 N4 138.5(6) . . ?
N4 Tb4 O2 114.8(6) . . ?
N4 Tb4 O8 74.2(6) . . ?
N4 Tb4 N1 63.9(7) . . ?
N4 Tb4 C4 92.5(6) . . ?
O30 Cl1 O34 109.3(13) . . ?
O30 Cl1 O36 111.0(14) . . ?
O35 Cl1 O30 108.9(14) . . ?
O35 Cl1 O34 110.6(14) . . ?
O35 Cl1 O36 108.4(13) . . ?
O36 Cl1 O34 108.7(13) . . ?
O38 Cl2 O37 107(2) . . ?
O38 Cl2 O39 112.4(19) . . ?
O38 Cl2 O40 117.6(19) . . ?
O39 Cl2 O37 95(2) . . ?
O40 Cl2 O37 101.0(18) . . ?
O40 Cl2 O39 118.9(19) . . ?
C1 O1 Tb2 133.8(11) . . ?
Tb2 O2 Tb4 113.6(6) . . ?
C4 O2 Tb2 158.8(12) . . ?
C4 O2 Tb4 87.5(10) . . ?
C56 O3 Tb2 143.2(13) . . ?
C5 O4 Tb3 112.9(11) . . ?
C63 O5 Tb3 137.4(13) . . ?
C15 O6 Tb1 140.5(12) . 1_556 ?
C81 O7 Tb4 134.5(12) . . ?
C2 O8 Tb4 119.3(9) . . ?
C119 O8 Tb4 126.2(14) . . ?
C119 O8 C2 114.5(16) . . ?
C88 O9 C33 110.7(16) . . ?
C40 O10 C80 116.4(17) . . ?
C10 O11 Tb3 142.9(12) . . ?
C15 O14 Tb4 135.7(13) . . ?
C36 O15 Tb1 112.4(12) . . ?
C10 O16 Tb1 137.4(13) . . ?
C92 O17 C12 114.2(18) . . ?
C74 O18 Tb4 175.4(17) . . ?
C17 N1 Tb4 123.2(13) . . ?
C17 N1 C23 117.4(15) . . ?
C23 N1 Tb4 119.3(12) . . ?
C63 O19 Tb1 144.9(12) . . ?
C36 O20 Tb3 176.8(18) . . ?
C55 O21 Tb3 127.9(13) . . ?
C55 O21 C101 111.6(15) . . ?
C101 O21 Tb3 118.9(9) . . ?
C19 O22 C133 112.3(17) . . ?
C4 O23 Tb4 101.3(11) . . ?
C24 O24 C100 111.6(16) . . ?
C56 O25 Tb4 135.2(13) . . ?
C1 O26 Tb3 128.5(11) . . ?
C5 O27 Tb1 175.3(16) . . ?
C135 O28 C25 115.9(18) . . ?
C112 O29 C32 114.5(17) . . ?
O1 C1 O26 128.8(11) . . ?
O1 C1 C101 115.9(15) . . ?
O26 C1 C101 114.5(14) . . ?
O8 C2 C15 108.1(13) . . ?
O8 C2 C89 110.1(11) . . ?
C89 C2 C15 113.0(10) . . ?
C105 O31 C111 112.7(19) . . ?
C39 N2 Tb3 118.0(12) . . ?
C52 N2 Tb3 122.8(13) . . ?
C52 N2 C39 119.0(16) . . ?
C26 N3 Tb1 118.9(13) . . ?
C102 N3 Tb1 121.9(13) . . ?
C102 N3 C26 119.2(16) . . ?
C81 O32 Tb2 144.8(14) . . ?
C57 C3 C22 121.9(10) . . ?
O2 C4 Tb4 66.3(8) . . ?
O2 C4 C33 118.5(18) . . ?
O23 C4 Tb4 54.3(8) . . ?
O23 C4 O2 120.5(12) . . ?
O23 C4 C33 120.9(18) . . ?
C33 C4 Tb4 175.0(15) . . ?
C74 O33 Tb2 115.1(12) . . ?
O4 C5 C19 115.5(15) . . ?
O27 C5 O4 120.1(12) . . ?
O27 C5 C19 124.2(15) . . ?
C30 N4 Tb4 124.4(13) . . ?
C30 N4 C96 116.9(16) . . ?
C96 N4 Tb4 118.5(12) . . ?
C28 N5 Tb1 119.1(12) . . ?
C51 N5 Tb1 124.5(14) . . ?
C51 N5 C28 116.4(16) . . ?
C42 N6 Tb2 123.5(13) . . ?
C42 N6 C99 116.2(16) . . ?
C99 N6 Tb2 120.3(13) . . ?
C21 C6 C23 119.8(7) . . ?
C44 C6 C21 121.3(6) . . ?
C44 C6 C23 118.9(7) . . ?
C97 C7 C31 120.0(8) . . ?
C60 C8 C131 120.6(9) . . ?
C114 C9 C18 122.7(10) . . ?
O11 C10 C12 115.6(17) . . ?
O16 C10 O11 123.0(12) . . ?
O16 C10 C12 121.4(17) . . ?
C85 C11 C37 121.1(10) . . ?
O17 C12 C10 109.6(16) . . ?
O17 C12 C66 109.7(14) . . ?
C10 C12 C66 111.0(8) . . ?
C99 C13 C91 118.8(7) . . ?
C99 C13 C108 118.5(8) . . ?
C108 C13 C91 122.6(7) . . ?
C69 C14 C84 120.5(10) . . ?
O6 C15 C2 118.0(16) . . ?
O14 C15 O6 125.4(13) . . ?
O14 C15 C2 116.6(16) . . ?
C31 C16 N7 121.7(10) . . ?
C39 C16 N7 119.0(10) . . ?
C39 C16 C31 119.4(8) . . ?
C16 N7 Tb3 118.2(12) . . ?
C54 N7 Tb3 123.6(12) . . ?
C54 N7 C16 118.0(15) . . ?
N1 C17 C53 124.7(15) . . ?
C9 C18 C101 119.5(8) . . ?
C35 C18 C9 117.0(8) . . ?
C35 C18 C101 123.5(8) . . ?
O22 C19 C5 107.2(13) . . ?
O22 C19 C20 116.3(12) . . ?
C20 C19 C5 109.5(13) . . ?
C68 C20 C19 121.6(9) . . ?
C68 C20 C77 118.6(7) . . ?
C77 C20 C19 119.7(9) . . ?
C6 C21 C72 118.9(8) . . ?
C3 C22 C27 116.4(8) . . ?
C3 C22 C33 121.2(9) . . ?
C27 C22 C33 122.2(10) . . ?
C6 C23 N1 121.1(10) . . ?
C96 C23 N1 118.7(10) . . ?
C96 C23 C6 120.3(8) . . ?
O28 C25 C37 113.9(14) . . ?
O28 C25 C81 108.0(14) . . ?
C37 C25 C81 115.5(11) . . ?
C28 C26 N3 120.1(11) . . ?
C28 C26 C48 119.4(8) . . ?
C48 C26 N3 120.4(11) . . ?
C95 C27 C22 123.7(10) . . ?
C26 C28 N5 117.5(10) . . ?
C59 C28 N5 120.9(10) . . ?
C59 C28 C26 121.6(8) . . ?
C73 C29 C86 121.6(10) . . ?
N4 C30 C90 125.1(16) . . ?
C16 C31 C7 120.0(7) . . ?
C58 C31 C7 121.8(6) . . ?
C58 C31 C16 118.2(7) . . ?
O29 C32 C74 110.7(14) . . ?
O29 C32 C94 110.9(12) . . ?
C74 C32 C94 112.3(12) . . ?
O9 C33 C4 112.4(15) . . ?
O9 C33 C22 106.7(13) . . ?
C22 C33 C4 111.0(9) . . ?
C89 C34 C103 119.7(10) . . ?
C18 C35 C75 120.8(10) . . ?
O15 C36 C111 119.0(16) . . ?
O20 C36 O15 124.1(13) . . ?
O20 C36 C111 116.8(16) . . ?
C11 C37 C25 121.0(9) . . ?
C70 C37 C11 118.6(8) . . ?
C70 C37 C25 120.4(8) . . ?
C45 N8 Tb2 119.8(13) . . ?
C65 N8 Tb2 121.0(13) . . ?
C65 N8 C45 119.0(16) . . ?
C91 C38 C42 116.1(11) . . ?
C16 C39 N2 119.1(10) . . ?
C43 C39 N2 119.8(11) . . ?
C43 C39 C16 121.1(8) . . ?
O10 C40 C56 109.2(12) . . ?
O10 C40 C69 111.2(11) . . ?
C56 C40 C69 112.7(11) . . ?
C52 C41 C87 118.9(11) . . ?
N6 C42 C38 126.2(15) . . ?
C39 C43 C87 119.8(7) . . ?
C39 C43 C97 118.9(8) . . ?
C97 C43 C87 121.3(6) . . ?
C6 C44 C53 121.0(9) . . ?
C86 C45 N8 120.7(11) . . ?
C99 C45 N8 118.2(11) . . ?
C99 C45 C86 121.0(8) . . ?
C94 C46 C123 120.3(9) . . ?
C93 C47 C102 117.6(11) . . ?
C26 C48 C93 118.8(7) . . ?
C118 C48 C26 118.5(7) . . ?
C118 C48 C93 122.8(6) . . ?
C95 C49 C57 120.2(11) . . ?
C83 C50 C66 121.5(10) . . ?
N5 C51 C120 126.1(14) . . ?
N2 C52 C41 123.5(15) . . ?
C17 C53 C44 116.8(11) . . ?
N7 C54 C64 120.8(15) . . ?
O3 C56 C40 115.1(16) . . ?
O25 C56 O3 127.2(13) . . ?
O25 C56 C40 117.5(17) . . ?
C3 C57 C49 119.7(11) . . ?
C64 C58 C31 121.0(9) . . ?
C28 C59 C61 118.0(7) . . ?
C28 C59 C67 119.4(7) . . ?
C61 C59 C67 122.5(6) . . ?
C8 C60 C98 117.9(9) . . ?
C8 C60 C100 120.2(8) . . ?
C98 C60 C100 121.8(7) . . ?
C59 C61 C120 122.1(9) . . ?
C78 C62 C109 119.1(11) . . ?
O5 C63 O19 124.5(13) . . ?
O5 C63 C100 121.5(16) . . ?
O19 C63 C100 114.0(14) . . ?
C58 C64 C54 120.2(11) . . ?
N8 C65 C73 122.0(15) . . ?
C50 C66 C12 120.2(10) . . ?
C136 C66 C12 122.0(10) . . ?
C136 C66 C50 117.8(8) . . ?
C118 C67 C59 118.5(8) . . ?
C20 C68 C115 119.9(9) . . ?
C14 C69 C40 118.9(8) . . ?
C14 C69 C113 118.9(9) . . ?
C113 C69 C40 122.1(9) . . ?
C122 C70 C37 120.7(10) . . ?
C84 C71 C117 121.0(11) . . ?
C104 C72 C21 122.2(8) . . ?
C29 C73 C65 118.3(11) . . ?
O18 C74 C32 118.9(16) . . ?
O33 C74 O18 122.1(13) . . ?
O33 C74 C32 119.0(17) . . ?
C106 C75 C35 121.6(11) . . ?
C90 C76 C104 120.9(9) . . ?
C134 C77 C20 121.7(9) . . ?
C62 C78 C130 123.1(10) . . ?
C108 C79 C86 122.5(9) . . ?
O7 C81 C25 113.2(15) . . ?
O32 C81 O7 125.8(13) . . ?
O32 C81 C25 120.9(17) . . ?
C89 C82 C128 120.8(10) . . ?
C50 C83 C116 120.2(11) . . ?
C71 C84 C14 119.4(11) . . ?
C126 C85 C11 119.9(11) . . ?
C45 C86 C29 118.2(7) . . ?
C45 C86 C79 117.1(8) . . ?
C79 C86 C29 124.6(7) . . ?
C41 C87 C43 119.0(9) . . ?
C34 C89 C2 117.7(8) . . ?
C82 C89 C2 122.6(7) . . ?
C82 C89 C34 119.6(8) . . ?
C76 C90 C30 117.6(12) . . ?
C13 C91 C38 121.8(9) . . ?
C47 C93 C48 121.4(9) . . ?
C46 C94 C32 123.2(7) . . ?
C46 C94 C107 118.2(8) . . ?
C107 C94 C32 118.4(7) . . ?
C27 C95 C49 117.9(11) . . ?
C23 C96 N4 118.8(10) . . ?
C104 C96 N4 120.3(11) . . ?
C104 C96 C23 120.8(8) . . ?
C7 C97 C43 120.4(8) . . ?
C129 C98 C60 122.5(10) . . ?
C13 C99 N6 120.9(11) . . ?
C13 C99 C45 121.1(8) . . ?
C45 C99 N6 118.0(11) . . ?
O24 C100 C60 112.7(10) . . ?
O24 C100 C63 108.7(12) . . ?
C63 C100 C60 110.5(12) . . ?
O21 C101 C1 109.6(12) . . ?
O21 C101 C18 109.1(11) . . ?
C1 C101 C18 115.7(10) . . ?
N3 C102 C47 122.6(16) . . ?
C110 C103 C34 120.6(10) . . ?
C76 C104 C72 122.8(7) . . ?
C96 C104 C72 117.9(8) . . ?
C96 C104 C76 119.2(7) . . ?
C75 C106 C114 118.0(10) . . ?
C94 C107 C137 122.1(9) . . ?
C79 C108 C13 119.6(8) . . ?
C121 C109 C62 119.9(11) . . ?
C103 C110 C128 119.7(10) . . ?
O31 C111 C36 114.0(14) . . ?
O31 C111 C130 110.7(11) . . ?
C130 C111 C36 113.2(12) . . ?
C117 C113 C69 121.5(10) . . ?
C9 C114 C106 119.8(10) . . ?
C132 C115 C68 121.2(10) . . ?
C124 C116 C83 118.6(11) . . ?
C113 C117 C71 118.4(11) . . ?
C48 C118 C67 122.6(9) . . ?
C51 C120 C61 116.5(10) . . ?
C125 C121 C109 118.7(11) . . ?
C70 C122 C126 120.3(11) . . ?
C46 C123 C127 120.7(10) . . ?
C116 C124 C136 120.7(11) . . ?
C121 C125 C130 123.5(10) . . ?
C85 C126 C122 119.4(11) . . ?
C123 C127 C137 119.6(11) . . ?
C110 C128 C82 119.6(11) . . ?
C98 C129 C138 118.5(10) . . ?
C78 C130 C111 122.9(8) . . ?
C125 C130 C78 115.5(8) . . ?
C125 C130 C111 121.6(7) . . ?
C8 C131 C138 120.2(11) . . ?
C115 C132 C134 119.2(11) . . ?
C77 C134 C132 119.4(10) . . ?
C66 C136 C124 121.0(10) . . ?
C107 C137 C127 119.0(11) . . ?
C129 C138 C131 120.2(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 O6 2.425(17) 1_554 ?
Tb1 O13 2.385(18) . ?
Tb1 O15 2.417(17) . ?
Tb1 O16 2.391(16) . ?
Tb1 O19 2.340(17) . ?
Tb1 O27 2.321(17) . ?
Tb1 N3 2.59(2) . ?
Tb1 N5 2.56(2) . ?
Tb2 O1 2.454(14) . ?
Tb2 O2 2.310(16) . ?
Tb2 O3 2.353(16) . ?
Tb2 O12 2.403(17) . ?
Tb2 O32 2.370(17) . ?
Tb2 O33 2.347(18) . ?
Tb2 N6 2.56(2) . ?
Tb2 N8 2.59(2) . ?
Tb3 O4 2.364(16) . ?
Tb3 O5 2.307(17) . ?
Tb3 O11 2.328(16) . ?
Tb3 O20 2.269(17) . ?
Tb3 O21 2.557(16) . ?
Tb3 O26 2.385(14) . ?
Tb3 N2 2.59(2) . ?
Tb3 N7 2.57(2) . ?
Tb4 O2 2.662(17) . ?
Tb4 O7 2.343(16) . ?
Tb4 O8 2.702(16) . ?
Tb4 O14 2.367(17) . ?
Tb4 O18 2.279(16) . ?
Tb4 N1 2.60(2) . ?
Tb4 O23 2.404(16) . ?
Tb4 O25 2.372(16) . ?
Tb4 C4 2.904(8) . ?
Tb4 N4 2.57(2) . ?
Cl1 O30 1.44(2) . ?
Cl1 O34 1.47(2) . ?
Cl1 O35 1.3800(3) . ?
Cl1 O36 1.44(2) . ?
Cl2 O37 1.41(4) . ?
Cl2 O38 1.36(3) . ?
Cl2 O39 1.40(3) . ?
Cl2 O40 1.37(3) . ?
O1 C1 1.21(2) . ?
O2 C4 1.28(3) . ?
O3 C56 1.28(3) . ?
O4 C5 1.29(2) . ?
O5 C63 1.27(2) . ?
O6 Tb1 2.425(17) 1_556 ?
O6 C15 1.26(3) . ?
O7 C81 1.32(3) . ?
O8 C2 1.44(2) . ?
O8 C119 1.41(3) . ?
O9 C33 1.43(2) . ?
O9 C88 1.42(3) . ?
O10 C40 1.42(2) . ?
O10 C80 1.44(3) . ?
O11 C10 1.27(3) . ?
O14 C15 1.25(2) . ?
O15 C36 1.25(2) . ?
O16 C10 1.25(2) . ?
O17 C12 1.42(3) . ?
O17 C92 1.41(3) . ?
O18 C74 1.27(2) . ?
N1 C17 1.33(3) . ?
N1 C23 1.39(2) . ?
O19 C63 1.28(3) . ?
O20 C36 1.23(3) . ?
O21 C55 1.42(3) . ?
O21 C101 1.50(2) . ?
O22 C19 1.42(2) . ?
O22 C133 1.42(3) . ?
O23 C4 1.23(3) . ?
O24 C24 1.43(3) . ?
O24 C100 1.46(2) . ?
O25 C56 1.26(3) . ?
O26 C1 1.30(2) . ?
O27 C5 1.25(2) . ?
O28 C25 1.45(2) . ?
O28 C135 1.40(3) . ?
O29 C32 1.44(2) . ?
O29 C112 1.42(3) . ?
C1 C101 1.5000(3) . ?
C2 C15 1.5000(3) . ?
C2 C89 1.5000(3) . ?
O31 C105 1.38(3) . ?
O31 C111 1.40(2) . ?
N2 C39 1.40(2) . ?
N2 C52 1.29(3) . ?
N3 C26 1.38(2) . ?
N3 C102 1.34(3) . ?
O32 C81 1.22(2) . ?
C3 C22 1.3800(3) . ?
C3 C57 1.3800(3) . ?
C4 C33 1.5000(3) . ?
O33 C74 1.25(2) . ?
C5 C19 1.5000(3) . ?
N4 C30 1.32(3) . ?
N4 C96 1.44(2) . ?
N5 C28 1.44(2) . ?
N5 C51 1.30(3) . ?
N6 C42 1.32(3) . ?
N6 C99 1.42(2) . ?
C6 C21 1.3800(3) . ?
C6 C23 1.3800(3) . ?
C6 C44 1.3800(3) . ?
C7 C31 1.3800(3) . ?
C7 C97 1.3800(3) . ?
C8 C60 1.3800(3) . ?
C8 C131 1.3800(3) . ?
C9 C18 1.3800(3) . ?
C9 C114 1.3800(3) . ?
C10 C12 1.5000(3) . ?
C11 C37 1.3800(3) . ?
C11 C85 1.3800(3) . ?
C12 C66 1.5000(3) . ?
C13 C91 1.3800(3) . ?
C13 C99 1.3800(3) . ?
C13 C108 1.3800(3) . ?
C14 C69 1.3800(3) . ?
C14 C84 1.3800(3) . ?
C16 N7 1.41(2) . ?
C16 C31 1.3800(3) . ?
C16 C39 1.3800(3) . ?
N7 C54 1.37(3) . ?
C17 C53 1.3800(3) . ?
C18 C35 1.3800(3) . ?
C18 C101 1.5000(3) . ?
C19 C20 1.5000(3) . ?
C20 C68 1.3800(3) . ?
C20 C77 1.3800(3) . ?
C21 C72 1.3800(3) . ?
C22 C27 1.3800(3) . ?
C22 C33 1.5000(3) . ?
C23 C96 1.3800(3) . ?
C25 C37 1.5000(3) . ?
C25 C81 1.5000(3) . ?
C26 C28 1.3800(3) . ?
C26 C48 1.3800(3) . ?
C27 C95 1.3800(3) . ?
C28 C59 1.3800(3) . ?
C29 C73 1.3800(3) . ?
C29 C86 1.3800(3) . ?
C30 C90 1.3800(3) . ?
C31 C58 1.3800(3) . ?
C32 C74 1.5000(3) . ?
C32 C94 1.5000(3) . ?
C34 C89 1.3800(3) . ?
C34 C103 1.3800(3) . ?
C35 C75 1.3800(3) . ?
C36 C111 1.5000(3) . ?
C37 C70 1.3800(3) . ?
N8 C45 1.40(2) . ?
N8 C65 1.34(3) . ?
C38 C42 1.3800(3) . ?
C38 C91 1.3800(3) . ?
C39 C43 1.3800(3) . ?
C40 C56 1.5000(3) . ?
C40 C69 1.5000(3) . ?
C41 C52 1.3800(3) . ?
C41 C87 1.3800(3) . ?
C43 C87 1.3800(3) . ?
C43 C97 1.3800(3) . ?
C44 C53 1.3800(3) . ?
C45 C86 1.3800(3) . ?
C45 C99 1.3800(3) . ?
C46 C94 1.3800(3) . ?
C46 C123 1.3800(3) . ?
C47 C93 1.3800(3) . ?
C47 C102 1.3800(3) . ?
C48 C93 1.3800(3) . ?
C48 C118 1.3800(3) . ?
C49 C57 1.3800(3) . ?
C49 C95 1.3800(3) . ?
C50 C66 1.3800(3) . ?
C50 C83 1.3800(3) . ?
C51 C120 1.3800(3) . ?
C54 C64 1.3800(3) . ?
C58 C64 1.3800(3) . ?
C59 C61 1.3800(3) . ?
C59 C67 1.3800(3) . ?
C60 C98 1.3800(3) . ?
C60 C100 1.5000(3) . ?
C61 C120 1.3800(3) . ?
C62 C78 1.3800(3) . ?
C62 C109 1.3800(3) . ?
C63 C100 1.5000(3) . ?
C65 C73 1.3800(3) . ?
C66 C136 1.3800(3) . ?
C67 C118 1.3800(3) . ?
C68 C115 1.3800(3) . ?
C69 C113 1.3800(3) . ?
C70 C122 1.3800(3) . ?
C71 C84 1.3800(3) . ?
C71 C117 1.3800(3) . ?
C72 C104 1.3800(3) . ?
C75 C106 1.3800(3) . ?
C76 C90 1.3800(3) . ?
C76 C104 1.3800(3) . ?
C77 C134 1.3800(3) . ?
C78 C130 1.3800(3) . ?
C79 C86 1.3800(3) . ?
C79 C108 1.3800(3) . ?
C82 C89 1.3800(3) . ?
C82 C128 1.3800(3) . ?
C83 C116 1.3800(3) . ?
C85 C126 1.3800(3) . ?
C94 C107 1.3800(3) . ?
C96 C104 1.3800(3) . ?
C98 C129 1.3800(3) . ?
C103 C110 1.3800(3) . ?
C106 C114 1.3800(3) . ?
C107 C137 1.3800(3) . ?
C109 C121 1.3800(3) . ?
C110 C128 1.3800(3) . ?
C111 C130 1.5000(3) . ?
C113 C117 1.3800(3) . ?
C115 C132 1.3800(3) . ?
C116 C124 1.3800(3) . ?
C121 C125 1.3800(3) . ?
C122 C126 1.3800(3) . ?
C123 C127 1.3800(3) . ?
C124 C136 1.3800(3) . ?
C125 C130 1.3800(3) . ?
C127 C137 1.3800(3) . ?
C129 C138 1.3800(3) . ?
C131 C138 1.3800(3) . ?
C132 C134 1.3800(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O6 C15 O14 -2(4) 1_556 . . . ?
Tb1 O6 C15 C2 178.3(12) 1_556 . . . ?
Tb1 O15 C36 O20 2(3) . . . . ?
Tb1 O15 C36 C111 178.0(14) . . . . ?
Tb1 O16 C10 O11 -38(3) . . . . ?
Tb1 O16 C10 C12 139.5(15) . . . . ?
Tb1 O19 C63 O5 11(4) . . . . ?
Tb1 O19 C63 C100 -168.1(15) . . . . ?
Tb1 N3 C26 C28 2(3) . . . . ?
Tb1 N3 C26 C48 -179.6(14) . . . . ?
Tb1 N3 C102 C47 177.2(17) . . . . ?
Tb1 N5 C28 C26 0(2) . . . . ?
Tb1 N5 C28 C59 -178.8(14) . . . . ?
Tb1 N5 C51 C120 -179.2(17) . . . . ?
Tb2 O1 C1 O26 3(3) . . . . ?
Tb2 O1 C1 C101 171.0(9) . . . . ?
Tb2 O2 C4 Tb4 -174(4) . . . . ?
Tb2 O2 C4 O23 -176(3) . . . . ?
Tb2 O2 C4 C33 7(5) . . . . ?
Tb2 O3 C56 O25 -10(4) . . . . ?
Tb2 O3 C56 C40 163.9(15) . . . . ?
Tb2 O32 C81 O7 -8(5) . . . . ?
Tb2 O32 C81 C25 175.7(17) . . . . ?
Tb2 O33 C74 O18 -8(3) . . . . ?
Tb2 O33 C74 C32 171.1(13) . . . . ?
Tb2 N6 C42 C38 -179.8(16) . . . . ?
Tb2 N6 C99 C13 -178.8(12) . . . . ?
Tb2 N6 C99 C45 4(2) . . . . ?
Tb2 N8 C45 C86 179.4(11) . . . . ?
Tb2 N8 C45 C99 1(2) . . . . ?
Tb2 N8 C65 C73 -179.7(14) . . . . ?
Tb3 O4 C5 O27 -3(3) . . . . ?
Tb3 O4 C5 C19 172.6(13) . . . . ?
Tb3 O5 C63 O19 16(4) . . . . ?
Tb3 O5 C63 C100 -164.9(12) . . . . ?
Tb3 O11 C10 O16 13(4) . . . . ?
Tb3 O11 C10 C12 -165.0(15) . . . . ?
Tb3 O21 C101 C1 10.8(15) . . . . ?
Tb3 O21 C101 C18 -116.8(9) . . . . ?
Tb3 O26 C1 O1 -163.5(16) . . . . ?
Tb3 O26 C1 C101 28(2) . . . . ?
Tb3 N2 C39 C16 -10(2) . . . . ?
Tb3 N2 C39 C43 172.1(13) . . . . ?
Tb3 N2 C52 C41 -172.7(16) . . . . ?
Tb3 N7 C54 C64 175.3(15) . . . . ?
Tb4 O2 C4 O23 -2.2(18) . . . . ?
Tb4 O2 C4 C33 -178.5(12) . . . . ?
Tb4 O7 C81 O32 24(4) . . . . ?
Tb4 O7 C81 C25 -158.8(13) . . . . ?
Tb4 O8 C2 C15 10.0(16) . . . . ?
Tb4 O8 C2 C89 -113.9(9) . . . . ?
Tb4 O14 C15 O6 -173.4(16) . . . . ?
Tb4 O14 C15 C2 7(3) . . . . ?
Tb4 N1 C17 C53 172.5(12) . . . . ?
Tb4 N1 C23 C6 -173.6(10) . . . . ?
Tb4 N1 C23 C96 6(2) . . . . ?
Tb4 O23 C4 O2 2(2) . . . . ?
Tb4 O23 C4 C33 178.7(11) . . . . ?
Tb4 O25 C56 O3 -11(4) . . . . ?
Tb4 O25 C56 C40 175.0(12) . . . . ?
Tb4 N4 C30 C90 -177.0(15) . . . . ?
Tb4 N4 C96 C23 -8(2) . . . . ?
Tb4 N4 C96 C104 175.8(11) . . . . ?
O1 C1 C101 O21 167.5(16) . . . . ?
O1 C1 C101 C18 -69(2) . . . . ?
O2 C4 C33 O9 136.0(18) . . . . ?
O2 C4 C33 C22 -105(2) . . . . ?
O4 C5 C19 O22 167.1(19) . . . . ?
O4 C5 C19 C20 -66(2) . . . . ?
O5 C63 C100 O24 -16(3) . . . . ?
O5 C63 C100 C60 108(2) . . . . ?
O8 C2 C15 O6 169.8(18) . . . . ?
O8 C2 C15 O14 -10(2) . . . . ?
O8 C2 C89 C34 70.8(15) . . . . ?
O8 C2 C89 C82 -106.2(15) . . . . ?
O10 C40 C56 O3 144.5(18) . . . . ?
O10 C40 C56 O25 -41(2) . . . . ?
O10 C40 C69 C14 -157.7(12) . . . . ?
O10 C40 C69 C113 26.3(17) . . . . ?
O11 C10 C12 O17 -179.5(16) . . . . ?
O11 C10 C12 C66 -58(2) . . . . ?
O15 C36 C111 O31 136(2) . . . . ?
O15 C36 C111 C130 -96(3) . . . . ?
O16 C10 C12 O17 2(2) . . . . ?
O16 C10 C12 C66 123.7(18) . . . . ?
O17 C12 C66 C50 62.0(14) . . . . ?
O17 C12 C66 C136 -119.8(15) . . . . ?
N1 C17 C53 C44 4(3) . . . . ?
N1 C23 C96 N4 1(2) . . . . ?
N1 C23 C96 C104 177.3(16) . . . . ?
O19 C63 C100 O24 163.3(17) . . . . ?
O19 C63 C100 C60 -73(2) . . . . ?
O20 C36 C111 O31 -48(3) . . . . ?
O20 C36 C111 C130 80(2) . . . . ?
O22 C19 C20 C68 23(2) . . . . ?
O22 C19 C20 C77 -157.6(17) . . . . ?
O23 C4 C33 O9 -40(2) . . . . ?
O23 C4 C33 C22 79(2) . . . . ?
O26 C1 C101 O21 -22(2) . . . . ?
O26 C1 C101 C18 101.4(18) . . . . ?
O27 C5 C19 O22 -18(3) . . . . ?
O27 C5 C19 C20 109(2) . . . . ?
O28 C25 C37 C11 74.9(15) . . . . ?
O28 C25 C37 C70 -107.0(16) . . . . ?
O28 C25 C81 O7 -167.5(17) . . . . ?
O28 C25 C81 O32 9(3) . . . . ?
O29 C32 C74 O18 136(2) . . . . ?
O29 C32 C74 O33 -43(2) . . . . ?
O29 C32 C94 C46 120.4(16) . . . . ?
O29 C32 C94 C107 -54.5(18) . . . . ?
O31 C111 C130 C78 173.8(14) . . . . ?
O31 C111 C130 C125 -4(2) . . . . ?
N2 C39 C43 C87 1(3) . . . . ?
N2 C39 C43 C97 -178.6(17) . . . . ?
N3 C26 C28 N5 -2(3) . . . . ?
N3 C26 C28 C59 177.4(19) . . . . ?
N3 C26 C48 C93 2(3) . . . . ?
N3 C26 C48 C118 -177.8(19) . . . . ?
C3 C22 C27 C95 1.4(17) . . . . ?
C3 C22 C33 O9 -110.9(15) . . . . ?
C3 C22 C33 C4 126.3(16) . . . . ?
C5 C19 C20 C68 -98.6(19) . . . . ?
C5 C19 C20 C77 81(2) . . . . ?
N4 C30 C90 C76 3(3) . . . . ?
N4 C96 C104 C72 179.9(15) . . . . ?
N4 C96 C104 C76 0(2) . . . . ?
N5 C28 C59 C61 -3(3) . . . . ?
N5 C28 C59 C67 179.7(19) . . . . ?
N5 C51 C120 C61 -1(3) . . . . ?
C6 C21 C72 C104 -1(2) . . . . ?
C6 C23 C96 N4 -178.9(15) . . . . ?
C6 C23 C96 C104 -3(2) . . . . ?
C6 C44 C53 C17 -2(2) . . . . ?
C7 C31 C58 C64 -178(2) . . . . ?
C8 C60 C98 C129 -2(2) . . . . ?
C8 C60 C100 O24 -168.0(14) . . . . ?
C8 C60 C100 C63 70.1(18) . . . . ?
C8 C131 C138 C129 1(3) . . . . ?
C9 C18 C35 C75 -3(2) . . . . ?
C9 C18 C101 O21 69.2(14) . . . . ?
C9 C18 C101 C1 -54.9(19) . . . . ?
C10 C12 C66 C50 -59(2) . . . . ?
C10 C12 C66 C136 118.9(17) . . . . ?
C11 C37 C70 C122 0.4(19) . . . . ?
C11 C85 C126 C122 1(2) . . . . ?
C12 C66 C136 C124 179.5(11) . . . . ?
C14 C69 C113 C117 3.8(19) . . . . ?
C15 C2 C89 C34 -50.2(19) . . . . ?
C15 C2 C89 C82 132.8(15) . . . . ?
C16 N7 C54 C64 0(3) . . . . ?
C16 C31 C58 C64 4(3) . . . . ?
C16 C39 C43 C87 -176.7(16) . . . . ?
C16 C39 C43 C97 4(3) . . . . ?
N7 C16 C31 C7 177.2(18) . . . . ?
N7 C16 C31 C58 -5(3) . . . . ?
N7 C16 C39 N2 2(3) . . . . ?
N7 C16 C39 C43 179.1(18) . . . . ?
N7 C54 C64 C58 -1(3) . . . . ?
C17 N1 C23 C6 4(3) . . . . ?
C17 N1 C23 C96 -176.4(16) . . . . ?
C18 C9 C114 C106 -1(2) . . . . ?
C18 C35 C75 C106 4(2) . . . . ?
C19 C20 C68 C115 177.9(16) . . . . ?
C19 C20 C77 C134 -179.2(16) . . . . ?
C20 C68 C115 C132 1(3) . . . . ?
C20 C77 C134 C132 1(3) . . . . ?
C21 C6 C23 N1 179.5(16) . . . . ?
C21 C6 C23 C96 0(2) . . . . ?
C21 C6 C44 C53 179.7(15) . . . . ?
C21 C72 C104 C76 178.1(13) . . . . ?
C21 C72 C104 C96 -2(2) . . . . ?
C22 C3 C57 C49 -3.3(19) . . . . ?
C22 C27 C95 C49 0.8(19) . . . . ?
C23 N1 C17 C53 -5(3) . . . . ?
C23 C6 C21 C72 2(2) . . . . ?
C23 C6 C44 C53 1(2) . . . . ?
C23 C96 C104 C72 4(2) . . . . ?
C23 C96 C104 C76 -176.1(14) . . . . ?
C24 O24 C100 C60 80.7(19) . . . . ?
C24 O24 C100 C63 -156.4(18) . . . . ?
C25 C37 C70 C122 -177.7(13) . . . . ?
C26 N3 C102 C47 -2(3) . . . . ?
C26 C28 C59 C61 178.4(18) . . . . ?
C26 C28 C59 C67 1(3) . . . . ?
C26 C48 C93 C47 -2(3) . . . . ?
C26 C48 C118 C67 0(3) . . . . ?
C27 C22 C33 O9 63.0(13) . . . . ?
C27 C22 C33 C4 -60(2) . . . . ?
C28 N5 C51 C120 0(3) . . . . ?
C28 C26 C48 C93 -179.4(18) . . . . ?
C28 C26 C48 C118 0(3) . . . . ?
C28 C59 C61 C120 2(3) . . . . ?
C28 C59 C67 C118 0(3) . . . . ?
C30 N4 C96 C23 176.5(18) . . . . ?
C30 N4 C96 C104 0(3) . . . . ?
C31 C7 C97 C43 1(3) . . . . ?
C31 C16 N7 Tb3 -172.8(13) . . . . ?
C31 C16 N7 C54 3(3) . . . . ?
C31 C16 C39 N2 -177.5(18) . . . . ?
C31 C16 C39 C43 0(3) . . . . ?
C31 C58 C64 C54 -1(3) . . . . ?
C32 C94 C107 C137 177.7(15) . . . . ?
C33 C22 C27 C95 -172.9(12) . . . . ?
C34 C103 C110 C128 -2(2) . . . . ?
C35 C18 C101 O21 -110.4(14) . . . . ?
C35 C18 C101 C1 125.5(15) . . . . ?
C35 C75 C106 C114 -3(2) . . . . ?
C36 C111 C130 C78 44(2) . . . . ?
C36 C111 C130 C125 -133.6(16) . . . . ?
C37 C11 C85 C126 -1(2) . . . . ?
C37 C25 C81 O7 -39(3) . . . . ?
C37 C25 C81 O32 138(2) . . . . ?
C37 C70 C122 C126 0(2) . . . . ?
N8 C45 C86 C29 3(2) . . . . ?
N8 C45 C86 C79 -176.3(16) . . . . ?
N8 C45 C99 N6 -3(2) . . . . ?
N8 C45 C99 C13 179.6(16) . . . . ?
N8 C65 C73 C29 -2(3) . . . . ?
C39 N2 C52 C41 2(3) . . . . ?
C39 C16 N7 Tb3 8(2) . . . . ?
C39 C16 N7 C54 -176.5(19) . . . . ?
C39 C16 C31 C7 -4(3) . . . . ?
C39 C16 C31 C58 174.6(18) . . . . ?
C39 C43 C87 C41 2(2) . . . . ?
C39 C43 C97 C7 -4(3) . . . . ?
C40 C69 C113 C117 179.8(11) . . . . ?
C42 N6 C99 C13 3(3) . . . . ?
C42 N6 C99 C45 -174.7(18) . . . . ?
C42 C38 C91 C13 -3(2) . . . . ?
C44 C6 C21 C72 -175.9(14) . . . . ?
C44 C6 C23 N1 -2(2) . . . . ?
C44 C6 C23 C96 178.0(14) . . . . ?
C45 N8 C65 C73 4(3) . . . . ?
C46 C94 C107 C137 3(2) . . . . ?
C46 C123 C127 C137 2(3) . . . . ?
C48 C26 C28 N5 -179.8(18) . . . . ?
C48 C26 C28 C59 -1(3) . . . . ?
C50 C66 C136 C124 -2.3(16) . . . . ?
C50 C83 C116 C124 1.4(18) . . . . ?
C51 N5 C28 C26 -179.5(19) . . . . ?
C51 N5 C28 C59 2(3) . . . . ?
C52 N2 C39 C16 175(2) . . . . ?
C52 N2 C39 C43 -2(3) . . . . ?
C52 C41 C87 C43 -3(3) . . . . ?
C55 O21 C101 C1 -155.8(17) . . . . ?
C55 O21 C101 C18 76.6(18) . . . . ?
C56 C40 C69 C14 79.3(17) . . . . ?
C56 C40 C69 C113 -96.7(16) . . . . ?
C57 C3 C22 C27 -0.1(17) . . . . ?
C57 C3 C22 C33 174.2(12) . . . . ?
C57 C49 C95 C27 -4.3(19) . . . . ?
C59 C61 C120 C51 0(3) . . . . ?
C59 C67 C118 C48 0(3) . . . . ?
C60 C8 C131 C138 -4(2) . . . . ?
C60 C98 C129 C138 0(2) . . . . ?
C61 C59 C67 C118 -177.8(18) . . . . ?
C62 C78 C130 C111 178.5(14) . . . . ?
C62 C78 C130 C125 -3(2) . . . . ?
C62 C109 C121 C125 -3(2) . . . . ?
C65 N8 C45 C86 -4(3) . . . . ?
C65 N8 C45 C99 177.2(17) . . . . ?
C66 C50 C83 C116 -3.9(18) . . . . ?
C67 C59 C61 C120 179(2) . . . . ?
C68 C20 C77 C134 0(3) . . . . ?
C68 C115 C132 C134 0(3) . . . . ?
C69 C14 C84 C71 -1.6(19) . . . . ?
C69 C40 C56 O3 -91(2) . . . . ?
C69 C40 C56 O25 83(2) . . . . ?
C69 C113 C117 C71 -1(2) . . . . ?
C70 C122 C126 C85 0(2) . . . . ?
C73 C29 C86 C45 -1(2) . . . . ?
C73 C29 C86 C79 178.1(17) . . . . ?
C74 C32 C94 C46 -4(2) . . . . ?
C74 C32 C94 C107 -178.8(15) . . . . ?
C75 C106 C114 C9 2(2) . . . . ?
C77 C20 C68 C115 -2(3) . . . . ?
C78 C62 C109 C121 0(2) . . . . ?
C80 O10 C40 C56 -163(2) . . . . ?
C80 O10 C40 C69 72(2) . . . . ?
C81 C25 C37 C11 -51(2) . . . . ?
C81 C25 C37 C70 127.1(16) . . . . ?
C83 C50 C66 C12 -177.5(12) . . . . ?
C83 C50 C66 C136 4.3(17) . . . . ?
C83 C116 C124 C136 0.6(17) . . . . ?
C84 C14 C69 C40 -178.7(11) . . . . ?
C84 C14 C69 C113 -2.5(18) . . . . ?
C84 C71 C117 C113 -3(2) . . . . ?
C85 C11 C37 C25 178.3(13) . . . . ?
C85 C11 C37 C70 0.2(19) . . . . ?
C86 C29 C73 C65 0(3) . . . . ?
C86 C45 C99 N6 178.4(16) . . . . ?
C86 C45 C99 C13 1(2) . . . . ?
C86 C79 C108 C13 2(2) . . . . ?
C87 C41 C52 N2 1(3) . . . . ?
C87 C43 C97 C7 176.5(16) . . . . ?
C88 O9 C33 C4 -63(2) . . . . ?
C88 O9 C33 C22 175.5(16) . . . . ?
C89 C2 C15 O6 -68(2) . . . . ?
C89 C2 C15 O14 112(2) . . . . ?
C89 C34 C103 C110 1(2) . . . . ?
C89 C82 C128 C110 1(2) . . . . ?
C90 C76 C104 C72 -178.7(13) . . . . ?
C90 C76 C104 C96 1(2) . . . . ?
C91 C13 C99 N6 -4(2) . . . . ?
C91 C13 C99 C45 173.2(14) . . . . ?
C91 C13 C108 C79 -174.4(14) . . . . ?
C91 C38 C42 N6 1(3) . . . . ?
C92 O17 C12 C10 -165.3(19) . . . . ?
C92 O17 C12 C66 73(2) . . . . ?
C93 C47 C102 N3 2(3) . . . . ?
C93 C48 C118 C67 179.7(19) . . . . ?
C94 C32 C74 O18 -99(2) . . . . ?
C94 C32 C74 O33 82(2) . . . . ?
C94 C46 C123 C127 -2(2) . . . . ?
C94 C107 C137 C127 -2(3) . . . . ?
C95 C49 C57 C3 5.6(19) . . . . ?
C96 N4 C30 C90 -2(3) . . . . ?
C97 C7 C31 C16 3(3) . . . . ?
C97 C7 C31 C58 -174.8(18) . . . . ?
C97 C43 C87 C41 -178.9(16) . . . . ?
C98 C60 C100 O24 9.3(18) . . . . ?
C98 C60 C100 C63 -112.6(16) . . . . ?
C98 C129 C138 C131 1(3) . . . . ?
C99 N6 C42 C38 -1(3) . . . . ?
C99 C13 C91 C38 4(2) . . . . ?
C99 C13 C108 C79 2(2) . . . . ?
C99 C45 C86 C29 -178.8(15) . . . . ?
C99 C45 C86 C79 2(2) . . . . ?
C100 C60 C98 C129 -179.8(13) . . . . ?
C101 C18 C35 C75 176.7(13) . . . . ?
C102 N3 C26 C28 -179(2) . . . . ?
C102 N3 C26 C48 0(3) . . . . ?
C102 C47 C93 C48 0(3) . . . . ?
C103 C34 C89 C2 -176.8(13) . . . . ?
C103 C34 C89 C82 0(2) . . . . ?
C103 C110 C128 C82 0(2) . . . . ?
C104 C76 C90 C30 -3(2) . . . . ?
C105 O31 C111 C36 -66(2) . . . . ?
C105 O31 C111 C130 165.0(19) . . . . ?
C108 C13 C91 C38 -179.8(14) . . . . ?
C108 C13 C99 N6 179.6(16) . . . . ?
C108 C13 C99 C45 -3(2) . . . . ?
C108 C79 C86 C29 177.5(15) . . . . ?
C108 C79 C86 C45 -4(2) . . . . ?
C109 C62 C78 C130 3(2) . . . . ?
C109 C121 C125 C130 2(2) . . . . ?
C112 O29 C32 C74 -53(2) . . . . ?
C112 O29 C32 C94 -177.9(19) . . . . ?
C114 C9 C18 C35 2(2) . . . . ?
C114 C9 C18 C101 -177.9(13) . . . . ?
C115 C132 C134 C77 -1(3) . . . . ?
C116 C124 C136 C66 -0.1(18) . . . . ?
C117 C71 C84 C14 5(2) . . . . ?
C118 C48 C93 C47 178(2) . . . . ?
C119 O8 C2 C15 -168.3(19) . . . . ?
C119 O8 C2 C89 68(2) . . . . ?
C121 C125 C130 C78 1(2) . . . . ?
C121 C125 C130 C111 179.0(14) . . . . ?
C123 C46 C94 C32 -175.4(15) . . . . ?
C123 C46 C94 C107 -1(2) . . . . ?
C123 C127 C137 C107 0(3) . . . . ?
C128 C82 C89 C2 175.4(14) . . . . ?
C128 C82 C89 C34 -2(2) . . . . ?
C131 C8 C60 C98 4(2) . . . . ?
C131 C8 C60 C100 -178.2(13) . . . . ?
C133 O22 C19 C5 -158(2) . . . . ?
C133 O22 C19 C20 79(2) . . . . ?
C135 O28 C25 C37 68(2) . . . . ?
C135 O28 C25 C81 -163(2) . . . . ?
