#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:43:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249510.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_7249510
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                 99.823(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7334(5)
_cell_length_b                   28.0916(7)
_cell_length_c                   17.3794(6)
_cell_measurement_reflns_used    29921
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.52
_cell_measurement_theta_min      3.62
_cell_volume                     6606.6(4)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
 2091 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  0.0943
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72197
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.621
_diffrn_reflns_theta_min         3.626
_exptl_absorpt_coefficient_mu    11.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_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    1.639
_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         1.417
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.021(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1747
_refine_ls_number_reflns         19131
_refine_ls_number_restraints     1285
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1583P)²+7.3802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2268
_reflns_Friedel_coverage         0.540
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.552
_reflns_number_gt                14476
_reflns_number_total             19131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00957f2.cif
_cod_data_source_block           R-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               7249510
_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   0.804
_shelx_estimated_absorpt_t_min   0.658
_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
 C31-C10 = C95-C125 = C31-C125 = C96-C95 = C96-C57 = C57-C10 = C123-C122 = C44-
 C38 = C91-C38 = C91-C122 = C98-C123 = C98-C44 = C8-C109 = C8-C58 = C58-C124 =
 C121-C109 = C138-C121 = C138-C124 = C77-C128 = C128-C101 = C126-C101 = C64-
 C133 = C77-C64 = C133-C126 = C97-C40 = C97-C113 = C67-C113 = C67-C15 = C59-
 C102 = C67-C102 = C59-C56 = C56-C22 = C22-C15 = C80-C14 = C80-C53 = C56-C53 =
 C79-C115 = C33-C115 = C33-C107 = C71-C107 = C83-C107 = C83-C66 = C66-C111 =
 C49-C111 = C71-C49 = C7-C118 = C137-C118 = C137-C131 = C92-C131 = C7-C18 = C92-
 C18 = C99-C130 = C135-C130 = C136-C135 = C136-C127 = C47-C127 = C99-C47 = C55-
 C114 = C120-C114 = C120-C103 = C85-C103 = C85-C65 = C65-C55 = C73-C37 = C37-
 C35 = C129-C119 = C35-C119 = C74-C129 = C74-C73 = C24-C16 = C24-C104 = C134-
 C104 = C112-C110 = C16-C110 = C134-C112 = C21-C20 = C50-C20 = C50-C45 = C45-
 C27 = C27-C25 = C25-C21 = C88-C86 = C86-C100 = C36-C100 = C42-C36 = C87-C36 =
 C87-C116 = C46-C116 = C78-C46 = C78-C42 = C89-C46 = C89-C61 = C61-C12 = C93-
 C117 = C60-C117 = C34-C26 = C34-C29 = C26-C2 = C32-C2 = C72-C2 = C90-C72 = C90-
 C70 = C82-C70 = C70-C108 = C94-C108 = C94-C54 = C82-C32
 1.38 with sigma of 0.0002
 C17-C10 = C28-C17 = C5-C4 = C8-C4 = C44-C13 = C76-C128 = C76-C19 = C68-C18 =
 C9-C68 = C47-C11 = C52-C11 = C55-C3 = C6-C3 = C62-C30 = C30-C16 = C41-C1 = C41-
 C27 = C48-C35 = C48-C23 = C51-C13
 1.5 with sigma of 0.0002
3. 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(O41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Y: O41(0.27158)
5.a Riding coordinates:
 O4(H4A,H4B), O17(H17A,H17B), O41(H41A,H41B)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C13(H13), C17(H17), C30(H30), C41(H41), C48(H48),
 C68(H68), C76(H76)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C14(H14), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
 C29(H29), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C45(H45),
  C50(H50), C53(H53), C54(H54), C57(H57), C58(H58), C59(H59), C60(H60),
 C61(H61), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C77(H77),
  C79(H79), C80(H80), C83(H83), C85(H85), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C108(H108), C109(H109), C110(H110), C112(H112), C113(H113),
 C114(H114), C115(H115), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C121(H121), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C127(H127), C129(H129), C130(H130), C131(H131), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C63(H63A,H63B,H63C), C69(H69A,H69B,
 H69C), C75(H75A,H75B,H75C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C),
 C105(H10A,H10B,H10C), C106(H10D,H10E,H10F), C132(H13A,H13B,H13C)
;
_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 0.39411(8) 0.45758(9) 1.08074(7) 0.0161(3) Uani 1 1 d . U . . .
Tb2 Tb 0.41254(8) 0.53722(9) 0.41029(6) 0.0149(3) Uani 1 1 d . U . . .
Tb3 Tb 0.61561(8) 0.41524(9) 0.95858(6) 0.0147(3) Uani 1 1 d . U . . .
Tb4 Tb 0.58149(8) 0.48642(9) 0.61886(7) 0.0162(3) Uani 1 1 d . U . . .
Cl1 Cl 0.0310(4) 0.7687(2) 0.5175(4) 0.0436(14) Uani 1 1 d . U . . .
Cl2 Cl 1.0602(5) 0.1834(3) 1.0978(6) 0.064(2) Uani 1 1 d . U . . .
O1 O 0.5631(9) 0.4516(5) 1.0883(7) 0.018(2) Uani 1 1 d . U . . .
O2 O 0.4205(9) 0.5316(5) 0.1535(7) 0.019(2) Uani 1 1 d . U . . .
O3 O 0.5646(10) 0.3535(5) 1.0329(7) 0.019(2) Uani 1 1 d . U . . .
O4 O 0.4279(10) 0.4370(5) 1.2176(8) 0.021(3) Uani 1 1 d . U . . .
H4A H 0.4677 0.4130 1.2250 0.032 Uiso 1 1 d R . . . .
H4B H 0.3748 0.4267 1.2326 0.032 Uiso 1 1 d R . . . .
O5 O 0.3751(10) 0.5103(5) 0.5244(8) 0.025(2) Uani 1 1 d . U . . .
O6 O 0.5701(10) 0.4141(5) 0.6949(7) 0.022(2) Uani 1 1 d . U . . .
O7 O 0.5733(9) 0.5370(5) 0.3788(8) 0.023(2) Uani 1 1 d . U . . .
O8 O 0.5758(10) 0.4966(5) 0.9407(8) 0.019(2) Uani 1 1 d . U . . .
O9 O 0.4147(10) 0.4867(5) 0.6449(8) 0.025(2) Uani 1 1 d . U . . .
O10 O 0.4479(10) 0.4552(5) 0.4047(7) 0.021(2) Uani 1 1 d . U . . .
O11 O 0.5141(10) 0.4299(5) 0.5242(8) 0.021(2) Uani 1 1 d . U . . .
O12 O 0.4847(10) 0.5955(5) 0.4964(8) 0.021(2) Uani 1 1 d . U . . .
O13 O 0.4314(10) 0.3756(5) 1.0841(8) 0.023(2) Uani 1 1 d . U . . .
O14 O 0.4416(10) 0.5133(5) 0.9925(8) 0.021(2) Uani 1 1 d . U . . .
O15 O 0.5760(11) 0.3407(5) 0.8607(8) 0.024(2) Uani 1 1 d . U . . .
O16 O 0.3878(10) 0.5203(5) 0.2750(7) 0.020(2) Uani 1 1 d . U . . .
O17 O 0.5971(10) 0.5092(4) 0.7526(8) 0.021(3) Uani 1 1 d . U . . .
H17A H 0.6581 0.5125 0.7720 0.032 Uiso 1 1 d R . . . .
H17B H 0.5725 0.5370 0.7555 0.032 Uiso 1 1 d R . . . .
O18 O 0.5356(11) 0.5751(5) 0.8492(8) 0.029(2) Uani 1 1 d . U . . .
O19 O 0.2266(11) 0.4450(5) 0.8038(9) 0.033(3) Uani 1 1 d . U . . .
O20 O 0.7671(10) 0.5048(5) 1.2023(8) 0.023(2) Uani 1 1 d . U . . .
O21 O 0.4288(10) 0.6067(5) 0.3161(8) 0.023(2) Uani 1 1 d . U . . .
O22 O 0.7185(9) 0.4407(5) 1.0777(8) 0.020(2) Uani 1 1 d . U . . .
O23 O 0.4489(10) 0.4138(5) 0.9259(9) 0.028(2) Uani 1 1 d . U . . .
O24 O 0.5511(10) 0.5698(5) 0.6150(8) 0.020(2) Uani 1 1 d . U . . .
O25 O 0.3976(11) 0.2904(5) 1.1296(9) 0.030(2) Uani 1 1 d . U . . .
O26 O 0.4435(11) 0.3698(5) 0.3458(9) 0.028(2) Uani 1 1 d . U . . .
O27 O 0.6374(11) 0.6516(5) 0.6572(8) 0.027(2) Uani 1 1 d . U . . .
O28 O 0.6174(10) 0.5128(5) 0.5012(8) 0.022(2) Uani 1 1 d . U . . .
N1 N 0.2407(13) 0.5115(7) 1.0519(11) 0.028(2) Uani 1 1 d . U . . .
O29 O 0.6072(11) 0.4262(5) 0.8232(8) 0.026(3) Uani 1 1 d . U . . .
N2 N 0.7768(12) 0.4534(6) 0.9257(9) 0.023(2) Uani 1 1 d . U . . .
C1 C 0.6546(12) 0.4527(5) 1.1181(4) 0.019(2) Uani 1 1 d D U . . .
N3 N 0.7251(13) 0.4291(7) 0.6126(10) 0.028(2) Uani 1 1 d . U . . .
C2 C 0.9453(4) 0.4408(2) 0.9035(7) 0.026(2) Uani 1 1 d D U . . .
O30 O 0.8076(10) 0.5060(6) 0.4853(9) 0.032(3) Uani 1 1 d . U . . .
O31 O 0.3041(10) 0.4322(5) 0.9595(9) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.5783(6) 0.3471(2) 0.7801(7) 0.025(2) Uani 1 1 d D U . . .
H3 H 0.5146 0.3347 0.7503 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7440(5) 0.5305(2) 0.4234(9) 0.028(2) Uani 1 1 d D U . . .
H4 H 0.7493 0.5139 0.3734 0.034 Uiso 1 1 calc R . . . .
N4 N 0.2644(12) 0.5916(6) 0.4139(10) 0.023(2) Uani 1 1 d . U . . .
N5 N 0.2321(13) 0.4218(7) 1.1092(11) 0.029(2) Uani 1 1 d . U . . .
C5 C 0.6393(5) 0.5257(7) 0.4364(9) 0.024(2) Uani 1 1 d D U . . .
C6 C 0.5828(16) 0.3994(2) 0.7633(10) 0.024(2) Uani 1 1 d D U . . .
O32 O 0.1795(11) 0.4821(6) 0.5327(8) 0.029(2) Uani 1 1 d . U . . .
N6 N 0.7687(12) 0.3622(6) 0.9798(10) 0.024(2) Uani 1 1 d . U . . .
C7 C 0.4015(7) 0.3413(5) 0.5456(3) 0.037(3) Uani 1 1 d D U . . .
H7 H 0.4619 0.3508 0.5770 0.044 Uiso 1 1 calc R . . . .
C8 C 0.7694(10) 0.5819(2) 0.4139(4) 0.033(2) Uani 1 1 d D U . . .
N7 N 0.7567(13) 0.5203(7) 0.6643(10) 0.028(2) Uani 1 1 d . U . . .
C9 C 0.4764(14) 0.4236(3) 0.4550(9) 0.021(2) Uani 1 1 d D U . . .
C10 C 0.3271(4) 0.6256(3) 0.1926(6) 0.026(2) Uani 1 1 d D U . . .
C11 C 0.3025(9) 0.4093(3) 0.8273(5) 0.034(2) Uani 1 1 d D U . . .
H11 H 0.3513 0.4106 0.7907 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2429(7) 0.5536(4) 1.0178(12) 0.029(3) Uani 1 1 d D U . . .
H12 H 0.3038 0.5643 1.0051 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5805(6) 0.6502(2) 0.5797(11) 0.024(2) Uani 1 1 d D U . . .
H13 H 0.6273 0.6558 0.5424 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2262(6) 0.4541(6) 0.3426(10) 0.027(3) Uani 1 1 d D U . . .
H14 H 0.2818 0.4334 0.3500 0.033 Uiso 1 1 calc R . . . .
C15 C 0.1718(5) 0.5765(2) 0.3794(9) 0.024(2) Uani 1 1 d D U . . .
C16 C 0.5620(5) 0.2651(3) 1.1070(5) 0.032(2) Uani 1 1 d D U . . .
C17 C 0.4154(6) 0.5990(2) 0.2343(8) 0.023(2) Uani 1 1 d D U . . .
H17 H 0.4752 0.6112 0.2150 0.028 Uiso 1 1 calc R . . . .
C18 C 0.3872(5) 0.3483(4) 0.4659(3) 0.032(2) Uani 1 1 d D U . . .
C19 C 0.3516(5) 0.4987(7) 0.5879(10) 0.025(2) Uani 1 1 d D U . . .
C20 C 0.7851(6) 0.3669(4) 1.3723(5) 0.030(3) Uani 1 1 d D U . . .
H20 H 0.8090 0.3442 1.4115 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7052(6) 0.3952(3) 1.3801(5) 0.029(3) Uani 1 1 d D U . . .
H21 H 0.6736 0.3923 1.4245 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1583(5) 0.5299(2) 0.3546(8) 0.026(2) Uani 1 1 d D U . . .
N8 N 0.2417(12) 0.5003(6) 0.3636(10) 0.025(2) Uani 1 1 d . U . . .
C23 C 0.5096(15) 0.5243(3) 0.9559(9) 0.022(2) Uani 1 1 d D U . . .
C24 C 0.6315(5) 0.2801(4) 1.1693(5) 0.035(3) Uani 1 1 d D U . . .
H24 H 0.6204 0.3087 1.1957 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6724(7) 0.4277(4) 1.3220(4) 0.026(3) Uani 1 1 d D U . . .
H25 H 0.6167 0.4468 1.3267 0.031 Uiso 1 1 calc R . . . .
C26 C 0.9485(6) 0.4873(2) 0.8780(8) 0.027(3) Uani 1 1 d D U . . .
H26 H 1.0051 0.4991 0.8596 0.032 Uiso 1 1 calc R . . . .
C27 C 0.7170(5) 0.4337(3) 1.2573(4) 0.024(2) Uani 1 1 d D U . . .
C28 C 0.4087(14) 0.5464(2) 0.2197(10) 0.019(2) Uani 1 1 d D U . . .
C29 C 0.7850(6) 0.4969(5) 0.9039(8) 0.024(3) Uani 1 1 d D U . . .
H29 H 0.7301 0.5173 0.9044 0.029 Uiso 1 1 calc R . . . .
C30 C 0.4703(5) 0.2938(2) 1.0810(10) 0.027(2) Uani 1 1 d D U . . .
H30 H 0.4392 0.2800 1.0296 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2333(4) 0.6135(4) 0.2043(8) 0.029(3) Uani 1 1 d D U . . .
H31 H 0.2256 0.5865 0.2355 0.035 Uiso 1 1 calc R . . . .
C32 C 0.8613(5) 0.4238(3) 0.9279(7) 0.024(2) Uani 1 1 d D U . . .
O33 O 0.1351(12) 0.7609(7) 0.5359(13) 0.052(4) Uani 1 1 d . U . . .
C33 C 0.9469(6) 0.5552(2) 0.7052(9) 0.032(3) Uani 1 1 d D U . . .
H33 H 1.0116 0.5679 0.7192 0.038 Uiso 1 1 calc R . . . .
C34 C 0.8674(5) 0.5160(3) 0.8800(8) 0.026(3) Uani 1 1 d D U . . .
H34 H 0.8684 0.5485 0.8650 0.031 Uiso 1 1 calc R . . . .
C35 C 0.5744(4) 0.6062(4) 0.9828(4) 0.028(2) Uani 1 1 d D U . . .
C36 C 0.0557(4) 0.4323(2) 1.1104(8) 0.031(2) Uani 1 1 d D U . . .
C37 C 0.5409(7) 0.6232(4) 1.0481(4) 0.030(3) Uani 1 1 d D U . . .
H37 H 0.4759 0.6157 1.0562 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4326(5) 0.6893(3) 0.6134(5) 0.028(3) Uani 1 1 d D U . . .
H38 H 0.4329 0.6654 0.6521 0.033 Uiso 1 1 calc R . . . .
O34 O 0.0082(13) 0.8164(6) 0.5327(12) 0.049(4) Uani 1 1 d . U . . .
C39 C 0.4762(16) 0.6511(7) 0.3386(11) 0.023(4) Uani 1 1 d . U . . .
H39A H 0.4808 0.6556 0.3951 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.4376 0.6772 0.3109 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.5428 0.6511 0.3253 0.035 Uiso 1 1 calc GR . . . .
C40 C 0.2749(7) 0.6362(4) 0.4420(12) 0.024(3) Uani 1 1 d D U . . .
H40 H 0.3387 0.6467 0.4661 0.029 Uiso 1 1 calc R . . . .
C41 C 0.6850(12) 0.4724(3) 1.1989(4) 0.021(2) Uani 1 1 d D U . . .
H41 H 0.6277 0.4897 1.2143 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1449(5) 0.4496(3) 1.0959(8) 0.029(2) Uani 1 1 d D U . . .
C43 C 0.7478(16) 0.5421(8) 1.1515(13) 0.031(4) Uani 1 1 d . U . . .
H43A H 0.7220 0.5300 1.0991 0.046 Uiso 1 1 calc GR . . . .
H43B H 0.8088 0.5599 1.1503 0.046 Uiso 1 1 calc GR . . . .
H43C H 0.6987 0.5631 1.1686 0.046 Uiso 1 1 calc GR . . . .
C44 C 0.5045(5) 0.6891(3) 0.5667(4) 0.026(2) Uani 1 1 d D U . . .
C45 C 0.7938(6) 0.4034(3) 1.2495(5) 0.027(3) Uani 1 1 d D U . . .
H45 H 0.8219 0.4045 1.2033 0.033 Uiso 1 1 calc R . . . .
C46 C 0.0672(4) 0.5235(2) 1.0542(7) 0.031(2) Uani 1 1 d D U . . .
C47 C 0.2545(9) 0.3612(2) 0.8211(4) 0.040(3) Uani 1 1 d D U . . .
C48 C 0.5099(9) 0.5744(2) 0.9263(6) 0.027(2) Uani 1 1 d D U . . .
H48 H 0.4408 0.5867 0.9214 0.033 Uiso 1 1 calc R . . . .
C49 C 0.8235(6) 0.4442(2) 0.6347(10) 0.030(2) Uani 1 1 d D U . . .
C50 C 0.8304(8) 0.3714(4) 1.3076(4) 0.029(3) Uani 1 1 d D U . . .
H50 H 0.8866 0.3526 1.3031 0.035 Uiso 1 1 calc R . . . .
C51 C 0.5367(11) 0.6017(3) 0.5629(11) 0.022(2) Uani 1 1 d D U . . .
C52 C 0.3554(12) 0.4195(7) 0.9085(5) 0.029(2) Uani 1 1 d D U . . .
C53 C 0.0559(6) 0.4654(2) 0.3017(10) 0.029(3) Uani 1 1 d D U . . .
H53 H -0.0080 0.4534 0.2817 0.035 Uiso 1 1 calc R . . . .
C54 C 0.7708(7) 0.3184(4) 1.0125(12) 0.026(3) Uani 1 1 d D U . . .
H54 H 0.7137 0.3075 1.0313 0.031 Uiso 1 1 calc R . . . .
C55 C 0.6605(4) 0.3191(3) 0.7551(6) 0.027(2) Uani 1 1 d D U . . .
C56 C 0.0666(4) 0.5131(2) 0.3203(9) 0.028(2) Uani 1 1 d D U . . .
C57 C 0.3355(6) 0.6651(3) 0.1470(6) 0.029(3) Uani 1 1 d D U . . .
H57 H 0.3990 0.6743 0.1375 0.035 Uiso 1 1 calc R . . . .
C58 C 0.7379(12) 0.6048(2) 0.3438(4) 0.036(3) Uani 1 1 d D U . . .
H58 H 0.7014 0.5877 0.3012 0.043 Uiso 1 1 calc R . . . .
C59 C -0.0127(5) 0.5440(2) 0.3094(9) 0.031(3) Uani 1 1 d D U . . .
H59 H -0.0759 0.5334 0.2845 0.037 Uiso 1 1 calc R . . . .
C60 C 0.7132(7) 0.3842(4) 0.5893(11) 0.030(3) Uani 1 1 d D U . . .
H60 H 0.6475 0.3729 0.5744 0.036 Uiso 1 1 calc R . . . .
C61 C 0.1610(4) 0.5826(4) 0.9999(9) 0.031(3) Uani 1 1 d D U . . .
H61 H 0.1659 0.6129 0.9769 0.037 Uiso 1 1 calc R . . . .
C62 C 0.4893(13) 0.3452(2) 1.0650(10) 0.023(2) Uani 1 1 d D U . . .
C63 C 0.5431(18) 0.2945(7) 0.8798(12) 0.029(4) Uani 1 1 d . U . . .
H63A H 0.5548 0.2906 0.9367 0.043 Uiso 1 1 calc GR . . . .
H63B H 0.5798 0.2701 0.8563 0.043 Uiso 1 1 calc GR . . . .
H63C H 0.4724 0.2913 0.8595 0.043 Uiso 1 1 calc GR . . . .
C64 C 0.2423(6) 0.6248(3) 0.6828(8) 0.033(3) Uani 1 1 d D U . . .
H64 H 0.2835 0.6437 0.7204 0.040 Uiso 1 1 calc R . . . .
C65 C 0.7576(4) 0.3322(4) 0.7803(8) 0.030(3) Uani 1 1 d D U . . .
H65 H 0.7709 0.3604 0.8104 0.036 Uiso 1 1 calc R . . . .
C66 C 1.0003(5) 0.4322(3) 0.6560(10) 0.035(3) Uani 1 1 d D U . . .
H66 H 1.0551 0.4119 0.6541 0.042 Uiso 1 1 calc R . . . .
C67 C 0.0919(4) 0.6070(2) 0.3706(8) 0.028(2) Uani 1 1 d D U . . .
C68 C 0.4642(7) 0.3728(2) 0.4284(6) 0.026(2) Uani 1 1 d D U . . .
H68 H 0.5285 0.3562 0.4463 0.031 Uiso 1 1 calc R . . . .
C69 C 0.4760(18) 0.3253(8) 0.3169(14) 0.037(4) Uani 1 1 d . U . . .
H69A H 0.4483 0.3220 0.2613 0.055 Uiso 1 1 calc GR . . . .
H69B H 0.4533 0.2988 0.3460 0.055 Uiso 1 1 calc GR . . . .
H69C H 0.5483 0.3250 0.3237 0.055 Uiso 1 1 calc GR . . . .
C70 C 0.9393(4) 0.3490(2) 0.9593(6) 0.028(2) Uani 1 1 d D U . . .
O35 O -0.0032(15) 0.7590(7) 0.4376(14) 0.065(4) Uani 1 1 d . U . . .
C71 C 0.8403(5) 0.4908(3) 0.6586(10) 0.030(2) Uani 1 1 d D U . . .
C72 C 1.0256(6) 0.4111(2) 0.9055(9) 0.029(3) Uani 1 1 d D U . . .
H72 H 1.0831 0.4223 0.8876 0.035 Uiso 1 1 calc R . . . .
C73 C 0.6016(5) 0.6509(4) 1.1016(6) 0.032(3) Uani 1 1 d D U . . .
H73 H 0.5779 0.6622 1.1465 0.039 Uiso 1 1 calc R . . . .
C74 C 0.6960(5) 0.6627(5) 1.0912(5) 0.034(3) Uani 1 1 d D U . . .
H74 H 0.7369 0.6822 1.1280 0.041 Uiso 1 1 calc R . . . .
C75 C 0.2670(18) 0.4917(9) 0.8100(15) 0.041(5) Uani 1 1 d . U . . .
H75A H 0.2326 0.5114 0.7673 0.061 Uiso 1 1 calc GR . . . .
H75B H 0.3375 0.4903 0.8067 0.061 Uiso 1 1 calc GR . . . .
H75C H 0.2587 0.5057 0.8601 0.061 Uiso 1 1 calc GR . . . .
C76 C 0.2454(5) 0.5008(2) 0.5982(9) 0.027(2) Uani 1 1 d D U . . .
H76 H 0.2381 0.4815 0.6451 0.032 Uiso 1 1 calc R . . . .
C77 C 0.2714(8) 0.5792(2) 0.6681(6) 0.032(3) Uani 1 1 d D U . . .
H77 H 0.3309 0.5668 0.6972 0.039 Uiso 1 1 calc R . . . .
C78 C 0.1507(5) 0.4953(2) 1.0679(9) 0.029(2) Uani 1 1 d D U . . .
C79 C 0.7731(6) 0.5641(5) 0.6880(12) 0.029(3) Uani 1 1 d D U . . .
H79 H 0.7176 0.5838 0.6909 0.034 Uiso 1 1 calc R . . . .
C80 C 0.1356(5) 0.4348(3) 0.3115(10) 0.029(3) Uani 1 1 d D U . . .
H80 H 0.1285 0.4021 0.2975 0.035 Uiso 1 1 calc R . . . .
C81 C 0.5147(19) 0.6201(8) 0.8099(14) 0.036(4) Uani 1 1 d . U . . .
H81A H 0.5264 0.6174 0.7560 0.054 Uiso 1 1 calc GR . . . .
H81B H 0.5579 0.6447 0.8372 0.054 Uiso 1 1 calc GR . . . .
H81C H 0.4455 0.6287 0.8097 0.054 Uiso 1 1 calc GR . . . .
C82 C 0.8573(5) 0.3779(2) 0.9553(9) 0.025(2) Uani 1 1 d D U . . .
C83 C 1.0146(5) 0.4790(2) 0.6792(10) 0.034(3) Uani 1 1 d D U . . .
H83 H 1.0798 0.4910 0.6941 0.041 Uiso 1 1 calc R . . . .
C84 C 0.1924(17) 0.4329(8) 0.5258(14) 0.032(4) Uani 1 1 d . U . . .
H84A H 0.1301 0.4185 0.5005 0.048 Uiso 1 1 calc GR . . . .
H84B H 0.2122 0.4191 0.5779 0.048 Uiso 1 1 calc GR . . . .
H84C H 0.2438 0.4269 0.4943 0.048 Uiso 1 1 calc GR . . . .
C85 C 0.8361(6) 0.3058(3) 0.7636(7) 0.033(3) Uani 1 1 d D U . . .
H85 H 0.9026 0.3153 0.7811 0.039 Uiso 1 1 calc R . . . .
C86 C 0.1369(4) 0.3574(4) 1.1455(10) 0.035(3) Uani 1 1 d D U . . .
H86 H 0.1336 0.3253 1.1619 0.041 Uiso 1 1 calc R . . . .
C87 C -0.0262(5) 0.4616(2) 1.0994(9) 0.032(3) Uani 1 1 d D U . . .
H87 H -0.0867 0.4501 1.1118 0.038 Uiso 1 1 calc R . . . .
C88 C 0.2253(6) 0.3764(6) 1.1325(10) 0.032(3) Uani 1 1 d D U . . .
H88 H 0.2828 0.3570 1.1403 0.038 Uiso 1 1 calc R . . . .
C89 C 0.0719(6) 0.5664(3) 1.0163(7) 0.032(3) Uani 1 1 d D U . . .
H89 H 0.0137 0.5848 1.0015 0.038 Uiso 1 1 calc R . . . .
C90 C 1.0230(5) 0.3652(3) 0.9335(7) 0.030(3) Uani 1 1 d D U . . .
H90 H 1.0786 0.3449 0.9351 0.035 Uiso 1 1 calc R . . . .
C91 C 0.3603(7) 0.7239(3) 0.6043(6) 0.029(3) Uani 1 1 d D U . . .
H91 H 0.3105 0.7236 0.6360 0.034 Uiso 1 1 calc R . . . .
C92 C 0.2986(5) 0.3338(5) 0.4224(6) 0.038(3) Uani 1 1 d D U . . .
H92 H 0.2875 0.3393 0.3676 0.045 Uiso 1 1 calc R . . . .
C93 C 0.8864(5) 0.3666(7) 0.6075(12) 0.034(3) Uani 1 1 d D U . . .
H93 H 0.9393 0.3452 0.6048 0.041 Uiso 1 1 calc R . . . .
C94 C 0.8520(5) 0.2887(4) 1.0197(8) 0.028(3) Uani 1 1 d D U . . .
H94 H 0.8509 0.2582 1.0431 0.033 Uiso 1 1 calc R . . . .
C95 C 0.1610(5) 0.6774(3) 0.1250(6) 0.032(3) Uani 1 1 d D U . . .
H95 H 0.1043 0.6940 0.0994 0.038 Uiso 1 1 calc R . . . .
C96 C 0.2541(4) 0.6916(4) 0.1146(9) 0.031(3) Uani 1 1 d D U . . .
H96 H 0.2622 0.7194 0.0854 0.037 Uiso 1 1 calc R . . . .
C97 C 0.1963(5) 0.6673(4) 0.4372(9) 0.026(3) Uani 1 1 d D U . . .
H97 H 0.2053 0.6982 0.4594 0.032 Uiso 1 1 calc R . . . .
C98 C 0.5044(7) 0.7239(3) 0.5107(5) 0.026(3) Uani 1 1 d D U . . .
H98 H 0.5536 0.7240 0.4784 0.032 Uiso 1 1 calc R . . . .
C99 C 0.2585(11) 0.3303(2) 0.8834(5) 0.045(3) Uani 1 1 d D U . . .
H99 H 0.2942 0.3396 0.9329 0.054 Uiso 1 1 calc R . . . .
C100 C 0.0534(6) 0.3856(2) 1.1344(10) 0.034(3) Uani 1 1 d D U . . .
H100 H -0.0074 0.3724 1.1435 0.041 Uiso 1 1 calc R . . . .
C101 C 0.1284(6) 0.5702(3) 0.5733(8) 0.031(3) Uani 1 1 d D U . . .
H101 H 0.0869 0.5512 0.5361 0.037 Uiso 1 1 calc R . . . .
C102 C 0.0007(5) 0.5905(3) 0.3348(8) 0.030(3) Uani 1 1 d D U . . .
H102 H -0.0541 0.6116 0.3275 0.036 Uiso 1 1 calc R . . . .
C103 C 0.8135(5) 0.2649(3) 0.7202(7) 0.035(3) Uani 1 1 d D U . . .
H103 H 0.8664 0.2454 0.7099 0.042 Uiso 1 1 calc R . . . .
C104 C 0.7167(6) 0.2544(3) 1.1940(7) 0.039(3) Uani 1 1 d D U . . .
H104 H 0.7616 0.2645 1.2387 0.047 Uiso 1 1 calc R . . . .
C105 C 0.7003(18) 0.6922(8) 0.6721(15) 0.038(4) Uani 1 1 d . U . . .
H10A H 0.7512 0.6909 0.6388 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.7320 0.6923 0.7271 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.6610 0.7213 0.6606 0.058 Uiso 1 1 calc GR . . . .
C106 C 0.8975(15) 0.4906(8) 0.4605(13) 0.032(4) Uani 1 1 d . U . . .
H10D H 0.8813 0.4736 0.4107 0.048 Uiso 1 1 calc GR . . . .
H10E H 0.9338 0.4693 0.5000 0.048 Uiso 1 1 calc GR . . . .
H10F H 0.9384 0.5183 0.4538 0.048 Uiso 1 1 calc GR . . . .
C107 C 0.9346(4) 0.5085(2) 0.6810(9) 0.033(2) Uani 1 1 d D U . . .
C108 C 0.9348(6) 0.3045(3) 0.9922(6) 0.029(3) Uani 1 1 d D U . . .
H108 H 0.9905 0.2841 0.9961 0.035 Uiso 1 1 calc R . . . .
C109 C 0.8168(11) 0.6070(2) 0.4776(5) 0.039(3) Uani 1 1 d D U . . .
H109 H 0.8364 0.5914 0.5263 0.047 Uiso 1 1 calc R . . . .
C110 C 0.5813(6) 0.2238(3) 1.0693(7) 0.035(3) Uani 1 1 d D U . . .
H110 H 0.5347 0.2128 1.0262 0.042 Uiso 1 1 calc R . . . .
C111 C 0.9050(4) 0.4153(3) 0.6355(11) 0.033(2) Uani 1 1 d D U . . .
O36 O -0.0204(15) 0.7378(7) 0.5623(14) 0.062(4) Uani 1 1 d . U . . .
C112 C 0.6671(5) 0.1983(4) 1.0929(6) 0.039(3) Uani 1 1 d D U . . .
H112 H 0.6781 0.1697 1.0667 0.047 Uiso 1 1 calc R . . . .
C113 C 0.1044(6) 0.6528(2) 0.3996(8) 0.028(3) Uani 1 1 d D U . . .
H113 H 0.0501 0.6741 0.3936 0.033 Uiso 1 1 calc R . . . .
C114 C 0.6427(7) 0.2785(3) 0.7103(6) 0.030(3) Uani 1 1 d D U . . .
H114 H 0.5762 0.2692 0.6921 0.036 Uiso 1 1 calc R . . . .
C115 C 0.8660(4) 0.5836(3) 0.7093(11) 0.031(3) Uani 1 1 d D U . . .
H115 H 0.8740 0.6158 0.7262 0.038 Uiso 1 1 calc R . . . .
C116 C -0.0217(5) 0.5072(3) 1.0709(7) 0.031(3) Uani 1 1 d D U . . .
H116 H -0.0786 0.5270 1.0629 0.038 Uiso 1 1 calc R . . . .
C117 C 0.7893(5) 0.3528(4) 0.5850(11) 0.033(3) Uani 1 1 d D U . . .
H117 H 0.7747 0.3213 0.5664 0.039 Uiso 1 1 calc R . . . .
C118 C 0.3289(5) 0.3203(5) 0.5801(6) 0.042(3) Uani 1 1 d D U . . .
H118 H 0.3391 0.3159 0.6351 0.050 Uiso 1 1 calc R . . . .
O37 O 0.9595(16) 0.1804(8) 1.0950(17) 0.079(5) Uani 1 1 d . U . . .
C119 C 0.6692(5) 0.6176(4) 0.9729(6) 0.032(3) Uani 1 1 d D U . . .
H119 H 0.6933 0.6060 0.9284 0.038 Uiso 1 1 calc R . . . .
C120 C 0.7180(4) 0.2509(4) 0.6910(8) 0.034(3) Uani 1 1 d D U . . .
H120 H 0.7048 0.2234 0.6591 0.041 Uiso 1 1 calc R . . . .
C121 C 0.8355(14) 0.6549(2) 0.4703(5) 0.043(3) Uani 1 1 d D U . . .
H121 H 0.8675 0.6726 0.5140 0.051 Uiso 1 1 calc R . . . .
C122 C 0.3607(6) 0.7591(3) 0.5488(4) 0.029(3) Uani 1 1 d D U . . .
H122 H 0.3119 0.7834 0.5429 0.035 Uiso 1 1 calc R . . . .
C123 C 0.4323(5) 0.7587(3) 0.5020(6) 0.028(3) Uani 1 1 d D U . . .
H123 H 0.4320 0.7826 0.4633 0.034 Uiso 1 1 calc R . . . .
C124 C 0.7590(11) 0.6523(2) 0.3352(6) 0.040(3) Uani 1 1 d D U . . .
H124 H 0.7405 0.6677 0.2862 0.048 Uiso 1 1 calc R . . . .
C125 C 0.1503(6) 0.6391(3) 0.1725(6) 0.031(3) Uani 1 1 d D U . . .
H125 H 0.0871 0.6304 0.1831 0.037 Uiso 1 1 calc R . . . .
C126 C 0.0993(9) 0.6160(2) 0.5869(6) 0.033(3) Uani 1 1 d D U . . .
H126 H 0.0408 0.6287 0.5567 0.040 Uiso 1 1 calc R . . . .
C127 C 0.2019(9) 0.3480(3) 0.7494(5) 0.045(3) Uani 1 1 d D U . . .
H127 H 0.1964 0.3691 0.7062 0.055 Uiso 1 1 calc R . . . .
C128 C 0.2157(6) 0.5510(2) 0.6121(6) 0.030(2) Uani 1 1 d D U . . .
O38 O 1.060(2) 0.1972(9) 1.0142(19) 0.093(5) Uani 1 1 d . U . . .
C129 C 0.7300(7) 0.6455(4) 1.0262(4) 0.035(3) Uani 1 1 d D U . . .
H129 H 0.7950 0.6530 1.0181 0.042 Uiso 1 1 calc R . . . .
C130 C 0.2124(9) 0.2865(3) 0.8762(5) 0.048(3) Uani 1 1 d D U . . .
H130 H 0.2175 0.2655 0.9195 0.057 Uiso 1 1 calc R . . . .
C131 C 0.2255(7) 0.3117(5) 0.4548(4) 0.043(3) Uani 1 1 d D U . . .
H131 H 0.1665 0.3008 0.4231 0.052 Uiso 1 1 calc R . . . .
C132 C 0.355(2) 0.2475(9) 1.1345(17) 0.046(5) Uani 1 1 d . U . . .
H13A H 0.3156 0.2393 1.0838 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.3122 0.2487 1.1741 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.4064 0.2234 1.1491 0.069 Uiso 1 1 calc GR . . . .
C133 C 0.1546(6) 0.6436(4) 0.6440(6) 0.034(3) Uani 1 1 d D U . . .
H133 H 0.1331 0.6744 0.6562 0.040 Uiso 1 1 calc R . . . .
C134 C 0.7371(8) 0.2140(3) 1.1543(5) 0.041(3) Uani 1 1 d D U . . .
H134 H 0.7977 0.1975 1.1688 0.050 Uiso 1 1 calc R . . . .
C135 C 0.1589(12) 0.2740(4) 0.8045(4) 0.050(3) Uani 1 1 d D U . . .
H135 H 0.1230 0.2449 0.7987 0.060 Uiso 1 1 calc R . . . .
C136 C 0.1576(11) 0.3038(3) 0.7412(5) 0.049(3) Uani 1 1 d D U . . .
H136 H 0.1255 0.2937 0.6911 0.059 Uiso 1 1 calc R . . . .
C137 C 0.2414(7) 0.3059(6) 0.5348(3) 0.045(3) Uani 1 1 d D U . . .
H137 H 0.1914 0.2919 0.5590 0.054 Uiso 1 1 calc R . . . .
C138 C 0.8074(12) 0.6770(4) 0.3990(4) 0.043(3) Uani 1 1 d D U . . .
H138 H 0.8217 0.7098 0.3938 0.052 Uiso 1 1 calc R . . . .
O39 O 1.1160(17) 0.1428(7) 1.1126(15) 0.072(4) Uani 1 1 d . U . . .
O40 O 1.0994(19) 0.2211(9) 1.1408(18) 0.090(5) Uani 1 1 d . U . . .
O41 O 1.015(3) 0.2716 1.266(2) 0.163(15) Uani 1 1 d . U . . .
H41A H 1.0073 0.3006 1.2773 0.244 Uiso 1 1 d R . . . .
H41B H 0.9965 0.2700 1.2170 0.244 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
O1 Tb1 O2 88.5(4) . 1_556 ?
O1 Tb1 O4 84.5(5) . . ?
O1 Tb1 O13 73.4(5) . . ?
O1 Tb1 O14 72.5(5) . . ?
O1 Tb1 N1 146.7(5) . . ?
O1 Tb1 O31 113.3(5) . . ?
O1 Tb1 N5 149.0(5) . . ?
O2 Tb1 N1 69.0(5) 1_556 . ?
O2 Tb1 N5 107.0(5) 1_556 . ?
O4 Tb1 O2 72.9(4) . 1_556 ?
O4 Tb1 N1 110.2(5) . . ?
O4 Tb1 N5 75.1(5) . . ?
O13 Tb1 O2 144.2(5) . 1_556 ?
O13 Tb1 O4 74.8(5) . . ?
O13 Tb1 O14 125.5(5) . . ?
O13 Tb1 N1 138.3(5) . . ?
O13 Tb1 O31 78.8(5) . . ?
O13 Tb1 N5 78.7(5) . . ?
O14 Tb1 O2 74.8(4) . 1_556 ?
O14 Tb1 O4 140.4(5) . . ?
O14 Tb1 N1 77.9(5) . . ?
O14 Tb1 O31 77.4(5) . . ?
O14 Tb1 N5 136.9(5) . . ?
O31 Tb1 O2 137.0(5) . 1_556 ?
O31 Tb1 O4 142.1(5) . . ?
O31 Tb1 N1 73.6(5) . . ?
O31 Tb1 N5 73.4(5) . . ?
N5 Tb1 N1 63.9(6) . . ?
O5 Tb2 O7 124.3(5) . . ?
O5 Tb2 O10 77.8(5) . . ?
O5 Tb2 O12 78.9(5) . . ?
O5 Tb2 O16 142.1(5) . . ?
O5 Tb2 O21 150.0(5) . . ?
O5 Tb2 N4 82.9(5) . . ?
O5 Tb2 N8 79.1(5) . . ?
O7 Tb2 O16 75.6(5) . . ?
O7 Tb2 O21 70.7(5) . . ?
O7 Tb2 N4 141.9(5) . . ?
O7 Tb2 N8 140.0(5) . . ?
O10 Tb2 O7 77.4(5) . . ?
O10 Tb2 O16 76.1(4) . . ?
O10 Tb2 O21 132.2(4) . . ?
O10 Tb2 N4 139.1(5) . . ?
O10 Tb2 N8 77.1(5) . . ?
O12 Tb2 O7 80.7(5) . . ?
O12 Tb2 O10 130.3(5) . . ?
O12 Tb2 O16 139.0(5) . . ?
O12 Tb2 O21 78.6(4) . . ?
O12 Tb2 N4 79.4(5) . . ?
O12 Tb2 N8 139.0(5) . . ?
O16 Tb2 O21 62.2(4) . . ?
O16 Tb2 N4 99.5(5) . . ?
O16 Tb2 N8 68.7(5) . . ?
N4 Tb2 O21 73.7(5) . . ?
N4 Tb2 N8 63.9(6) . . ?
N8 Tb2 O21 106.1(5) . . ?
O1 Tb3 O15 140.5(4) . . ?
O1 Tb3 C1 25.8(4) . . ?
O3 Tb3 O1 70.7(4) . . ?
O3 Tb3 O8 134.9(4) . . ?
O3 Tb3 O15 74.0(4) . . ?
O3 Tb3 O22 86.2(4) . . ?
O3 Tb3 O29 132.8(5) . . ?
O3 Tb3 N2 140.4(5) . . ?
O3 Tb3 C1 76.6(4) . . ?
O3 Tb3 N6 78.7(5) . . ?
O8 Tb3 O1 69.7(4) . . ?
O8 Tb3 O15 130.7(4) . . ?
O8 Tb3 O22 85.1(5) . . ?
O8 Tb3 N2 76.1(5) . . ?
O8 Tb3 C1 77.1(4) . . ?
O8 Tb3 N6 138.7(5) . . ?
O15 Tb3 C1 149.5(4) . . ?
O22 Tb3 O1 50.7(4) . . ?
O22 Tb3 O15 143.1(4) . . ?
O22 Tb3 N2 70.8(5) . . ?
O22 Tb3 C1 25.0(4) . . ?
O22 Tb3 N6 72.6(5) . . ?
O23 Tb3 O1 79.2(5) . . ?
O23 Tb3 O3 74.9(5) . . ?
O23 Tb3 O8 77.4(5) . . ?
O23 Tb3 O15 75.0(5) . . ?
O23 Tb3 O22 129.9(5) . . ?
O23 Tb3 O29 82.9(5) . . ?
O23 Tb3 N2 144.3(5) . . ?
O23 Tb3 C1 104.9(5) . . ?
O23 Tb3 N6 143.1(5) . . ?
O29 Tb3 O1 144.6(4) . . ?
O29 Tb3 O8 76.8(5) . . ?
O29 Tb3 O15 60.0(4) . . ?
O29 Tb3 O22 137.9(5) . . ?
O29 Tb3 N2 68.1(5) . . ?
O29 Tb3 C1 150.3(4) . . ?
O29 Tb3 N6 96.9(5) . . ?
N2 Tb3 O1 112.8(5) . . ?
N2 Tb3 O15 105.6(5) . . ?
N2 Tb3 C1 92.0(5) . . ?
N6 Tb3 O1 115.7(5) . . ?
N6 Tb3 O15 73.2(5) . . ?
N6 Tb3 N2 64.0(5) . . ?
N6 Tb3 C1 93.4(5) . . ?
O6 Tb4 N3 67.7(5) . . ?
O6 Tb4 N7 106.5(5) . . ?
O9 Tb4 O6 75.5(5) . . ?
O9 Tb4 N3 140.6(5) . . ?
O9 Tb4 N7 143.9(5) . . ?
O11 Tb4 O6 76.3(4) . . ?
O11 Tb4 O9 82.0(5) . . ?
O11 Tb4 O17 145.1(5) . . ?
O11 Tb4 O24 126.7(4) . . ?
O11 Tb4 N3 76.1(5) . . ?
O11 Tb4 N7 134.1(5) . . ?
O17 Tb4 O6 72.6(4) . . ?
O17 Tb4 O9 75.3(5) . . ?
O17 Tb4 N3 105.6(5) . . ?
O17 Tb4 N7 71.3(5) . . ?
O24 Tb4 O6 143.8(4) . . ?
O24 Tb4 O9 80.5(5) . . ?
O24 Tb4 O17 75.5(4) . . ?
O24 Tb4 N3 138.7(5) . . ?
O24 Tb4 N7 78.2(5) . . ?
O28 Tb4 O6 142.2(5) . . ?
O28 Tb4 O9 121.3(5) . . ?
O28 Tb4 O11 73.5(5) . . ?
O28 Tb4 O17 141.3(5) . . ?
O28 Tb4 O24 73.8(5) . . ?
O28 Tb4 N3 83.2(5) . . ?
O28 Tb4 N7 79.8(5) . . ?
N3 Tb4 N7 64.0(6) . . ?
O33 Cl1 O36 110.7(13) . . ?
O34 Cl1 O33 110.4(11) . . ?
O34 Cl1 O35 108.6(13) . . ?
O34 Cl1 O36 109.1(13) . . ?
O35 Cl1 O33 110.1(13) . . ?
O35 Cl1 O36 107.9(13) . . ?
O37 Cl2 O38 98.1(17) . . ?
O39 Cl2 O37 118.8(15) . . ?
O39 Cl2 O38 107.8(15) . . ?
O40 Cl2 O37 111.7(16) . . ?
O40 Cl2 O38 105.5(18) . . ?
O40 Cl2 O39 112.9(17) . . ?
Tb1 O1 Tb3 113.1(5) . . ?
C1 O1 Tb1 158.8(10) . . ?
C1 O1 Tb3 87.9(8) . . ?
C28 O2 Tb1 136.7(10) . 1_554 ?
C62 O3 Tb3 135.8(9) . . ?
Tb1 O4 H4A 110.0 . . ?
Tb1 O4 H4B 110.3 . . ?
H4A O4 H4B 103.8 . . ?
C19 O5 Tb2 175.4(13) . . ?
C6 O6 Tb4 141.4(10) . . ?
C5 O7 Tb2 112.8(9) . . ?
C23 O8 Tb3 136.9(10) . . ?
C19 O9 Tb4 113.9(10) . . ?
C9 O10 Tb2 134.6(10) . . ?
C9 O11 Tb4 145.5(10) . . ?
C51 O12 Tb2 143.0(10) . . ?
C62 O13 Tb1 143.7(11) . . ?
C23 O14 Tb1 143.5(11) . . ?
C3 O15 Tb3 119.3(8) . . ?
C3 O15 C63 113.9(13) . . ?
C63 O15 Tb3 126.6(11) . . ?
C28 O16 Tb2 128.2(10) . . ?
Tb4 O17 H17A 109.6 . . ?
Tb4 O17 H17B 109.5 . . ?
H17A O17 H17B 104.3 . . ?
C81 O18 C48 113.1(14) . . ?
C75 O19 C11 111.3(14) . . ?
C43 O20 C41 113.2(13) . . ?
C17 O21 Tb2 120.8(8) . . ?
C17 O21 C39 112.4(13) . . ?
C39 O21 Tb2 124.8(11) . . ?
C1 O22 Tb3 101.3(9) . . ?
C52 O23 Tb3 171.8(13) . . ?
C51 O24 Tb4 136.3(11) . . ?
C132 O25 C30 117.1(16) . . ?
C68 O26 C69 112.5(14) . . ?
C105 O27 C13 114.0(15) . . ?
C5 O28 Tb4 177.5(13) . . ?
C12 N1 Tb1 122.1(11) . . ?
C12 N1 C78 118.2(14) . . ?
C78 N1 Tb1 119.6(11) . . ?
C6 O29 Tb3 134.1(10) . . ?
C29 N2 Tb3 125.0(11) . . ?
C29 N2 C32 116.6(12) . . ?
C32 N2 Tb3 118.3(10) . . ?
O1 C1 Tb3 66.3(6) . . ?
O1 C1 C41 119.1(14) . . ?
O22 C1 Tb3 53.7(6) . . ?
O22 C1 O1 119.9(10) . . ?
O22 C1 C41 120.7(14) . . ?
C41 C1 Tb3 174.4(12) . . ?
C49 N3 Tb4 120.6(11) . . ?
C60 N3 Tb4 123.8(11) . . ?
C60 N3 C49 115.7(13) . . ?
C32 C2 C26 120.0(6) . . ?
C72 C2 C26 120.7(6) . . ?
C72 C2 C32 119.3(7) . . ?
C4 O30 C106 111.2(14) . . ?
C52 O31 Tb1 116.0(10) . . ?
O15 C3 H3 107.6 . . ?
O15 C3 C6 108.9(11) . . ?
O15 C3 C55 111.4(10) . . ?
C6 C3 H3 107.6 . . ?
C55 C3 H3 107.6 . . ?
C55 C3 C6 113.5(9) . . ?
O30 C4 H4 107.6 . . ?
O30 C4 C5 108.5(11) . . ?
O30 C4 C8 114.8(10) . . ?
C5 C4 H4 107.6 . . ?
C8 C4 H4 107.6 . . ?
C8 C4 C5 110.5(11) . . ?
C15 N4 Tb2 119.0(10) . . ?
C40 N4 Tb2 122.0(10) . . ?
C40 N4 C15 118.6(12) . . ?
C42 N5 Tb1 119.4(11) . . ?
C88 N5 Tb1 122.4(11) . . ?
C88 N5 C42 118.2(13) . . ?
O7 C5 C4 115.5(13) . . ?
O28 C5 O7 121.7(10) . . ?
O28 C5 C4 122.7(13) . . ?
O6 C6 O29 123.8(10) . . ?
O6 C6 C3 120.5(14) . . ?
O29 C6 C3 115.5(13) . . ?
C84 O32 C76 111.0(14) . . ?
C54 N6 Tb3 123.3(10) . . ?
C54 N6 C82 116.6(13) . . ?
C82 N6 Tb3 120.0(10) . . ?
C18 C7 H7 119.7 . . ?
C118 C7 H7 119.7 . . ?
C118 C7 C18 120.5(8) . . ?
C58 C8 C4 120.1(8) . . ?
C109 C8 C4 119.3(8) . . ?
C109 C8 C58 120.3(7) . . ?
C71 N7 Tb4 118.8(10) . . ?
C79 N7 Tb4 123.1(11) . . ?
C79 N7 C71 118.0(14) . . ?
O10 C9 C68 116.9(13) . . ?
O11 C9 O10 126.8(10) . . ?
O11 C9 C68 116.3(12) . . ?
C31 C10 C17 120.3(7) . . ?
C31 C10 C57 117.0(7) . . ?
C57 C10 C17 122.5(7) . . ?
O19 C11 H11 108.8 . . ?
O19 C11 C47 108.4(10) . . ?
O19 C11 C52 110.0(11) . . ?
C47 C11 H11 108.8 . . ?
C47 C11 C52 112.0(10) . . ?
C52 C11 H11 108.8 . . ?
N1 C12 H12 118.4 . . ?
N1 C12 C61 123.1(13) . . ?
C61 C12 H12 118.4 . . ?
O27 C13 H13 107.3 . . ?
O27 C13 C44 112.0(11) . . ?
O27 C13 C51 110.0(12) . . ?
C44 C13 H13 107.3 . . ?
C44 C13 C51 112.8(8) . . ?
C51 C13 H13 107.3 . . ?
N8 C14 H14 117.6 . . ?
N8 C14 C80 124.9(13) . . ?
C80 C14 H14 117.6 . . ?
N4 C15 C22 119.5(8) . . ?
N4 C15 C67 121.0(9) . . ?
C22 C15 C67 119.5(7) . . ?
C24 C16 C30 120.3(8) . . ?
C24 C16 C110 117.8(7) . . ?
C110 C16 C30 121.9(7) . . ?
O21 C17 C10 111.4(10) . . ?
O21 C17 H17 108.1 . . ?
O21 C17 C28 108.2(11) . . ?
C10 C17 H17 108.1 . . ?
C10 C17 C28 112.8(9) . . ?
C28 C17 H17 108.1 . . ?
C7 C18 C68 120.8(7) . . ?
C7 C18 C92 118.0(8) . . ?
C92 C18 C68 121.2(7) . . ?
O5 C19 O9 121.7(10) . . ?
O5 C19 C76 120.0(14) . . ?
O9 C19 C76 118.3(13) . . ?
C21 C20 H20 119.9 . . ?
C50 C20 H20 119.9 . . ?
C50 C20 C21 120.3(9) . . ?
C20 C21 H21 120.8 . . ?
C25 C21 C20 118.3(9) . . ?
C25 C21 H21 120.8 . . ?
C15 C22 N8 117.6(9) . . ?
C15 C22 C56 121.5(7) . . ?
C56 C22 N8 120.9(9) . . ?
C14 N8 Tb2 124.4(11) . . ?
C14 N8 C22 116.7(13) . . ?
C22 N8 Tb2 118.8(10) . . ?
O8 C23 C48 117.6(14) . . ?
O14 C23 O8 125.6(10) . . ?
O14 C23 C48 116.7(14) . . ?
C16 C24 H24 119.3 . . ?
C16 C24 C104 121.3(9) . . ?
C104 C24 H24 119.3 . . ?
C21 C25 H25 118.6 . . ?
C27 C25 C21 122.9(9) . . ?
C27 C25 H25 118.6 . . ?
C2 C26 H26 120.8 . . ?
C2 C26 C34 118.4(8) . . ?
C34 C26 H26 120.8 . . ?
C25 C27 C41 121.4(7) . . ?
C25 C27 C45 117.2(7) . . ?
C45 C27 C41 121.4(8) . . ?
O2 C28 O16 125.2(10) . . ?
O2 C28 C17 117.8(13) . . ?
O16 C28 C17 116.9(13) . . ?
N2 C29 H29 117.4 . . ?
N2 C29 C34 125.1(13) . . ?
C34 C29 H29 117.4 . . ?
O25 C30 C16 115.1(11) . . ?
O25 C30 H30 105.6 . . ?
O25 C30 C62 109.8(11) . . ?
C16 C30 H30 105.6 . . ?
C16 C30 C62 114.2(9) . . ?
C62 C30 H30 105.6 . . ?
C10 C31 H31 118.6 . . ?
C125 C31 C10 122.8(9) . . ?
C125 C31 H31 118.6 . . ?
C2 C32 N2 120.7(9) . . ?
C2 C32 C82 120.9(7) . . ?
C82 C32 N2 118.3(8) . . ?
C107 C33 H33 119.7 . . ?
C115 C33 H33 119.7 . . ?
C115 C33 C107 120.5(8) . . ?
C26 C34 H34 120.5 . . ?
C29 C34 C26 119.1(10) . . ?
C29 C34 H34 120.5 . . ?
C37 C35 C48 120.1(7) . . ?
C37 C35 C119 118.4(8) . . ?
C119 C35 C48 121.5(8) . . ?
C42 C36 C87 119.6(7) . . ?
C42 C36 C100 117.2(6) . . ?
C100 C36 C87 123.2(6) . . ?
C35 C37 H37 119.9 . . ?
C35 C37 C73 120.1(9) . . ?
C73 C37 H37 119.9 . . ?
C44 C38 H38 119.7 . . ?
C91 C38 H38 119.7 . . ?
C91 C38 C44 120.6(8) . . ?
O21 C39 H39A 109.5 . . ?
O21 C39 H39B 109.5 . . ?
O21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40 118.9 . . ?
N4 C40 C97 122.2(12) . . ?
C97 C40 H40 118.9 . . ?
O20 C41 C1 111.2(11) . . ?
O20 C41 C27 107.0(10) . . ?
O20 C41 H41 109.0 . . ?
C1 C41 H41 109.0 . . ?
C27 C41 C1 111.7(7) . . ?
C27 C41 H41 109.0 . . ?
C36 C42 N5 121.9(9) . . ?
C78 C42 N5 118.2(9) . . ?
C78 C42 C36 119.8(7) . . ?
O20 C43 H43A 109.5 . . ?
O20 C43 H43B 109.5 . . ?
O20 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 C13 117.6(9) . . ?
C98 C44 C13 122.6(9) . . ?
C98 C44 C38 119.8(7) . . ?
C27 C45 H45 119.4 . . ?
C27 C45 C50 121.3(9) . . ?
C50 C45 H45 119.4 . . ?
C78 C46 C89 118.6(7) . . ?
C78 C46 C116 120.9(7) . . ?
C116 C46 C89 120.3(6) . . ?
C99 C47 C11 123.5(6) . . ?
C127 C47 C11 117.5(6) . . ?
C127 C47 C99 119.0(7) . . ?
O18 C48 C23 110.4(10) . . ?
O18 C48 C35 112.9(10) . . ?
O18 C48 H48 107.2 . . ?
C23 C48 C35 111.7(9) . . ?
C23 C48 H48 107.2 . . ?
C35 C48 H48 107.2 . . ?
C71 C49 N3 118.2(9) . . ?
C111 C49 N3 124.4(9) . . ?
C111 C49 C71 117.4(9) . . ?
C20 C50 C45 119.8(9) . . ?
C20 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
O12 C51 O24 123.6(10) . . ?
O12 C51 C13 116.6(14) . . ?
O24 C51 C13 119.8(14) . . ?
O23 C52 C11 120.3(14) . . ?
O31 C52 O23 121.5(11) . . ?
O31 C52 C11 118.1(14) . . ?
C56 C53 H53 119.1 . . ?
C56 C53 C80 121.8(8) . . ?
C80 C53 H53 119.1 . . ?
N6 C54 H54 118.5 . . ?
N6 C54 C94 123.1(13) . . ?
C94 C54 H54 118.5 . . ?
C65 C55 C3 120.2(7) . . ?
C65 C55 C114 117.9(7) . . ?
C114 C55 C3 121.8(6) . . ?
C22 C56 C53 119.0(6) . . ?
C22 C56 C59 119.0(6) . . ?
C53 C56 C59 121.9(6) . . ?
C10 C57 H57 119.1 . . ?
C96 C57 C10 121.7(9) . . ?
C96 C57 H57 119.1 . . ?
C8 C58 H58 119.8 . . ?
C8 C58 C124 120.4(8) . . ?
C124 C58 H58 119.8 . . ?
C56 C59 H59 120.3 . . ?
C102 C59 C56 119.4(7) . . ?
C102 C59 H59 120.3 . . ?
N3 C60 H60 117.6 . . ?
N3 C60 C117 124.8(12) . . ?
C117 C60 H60 117.6 . . ?
C12 C61 H61 120.8 . . ?
C89 C61 C12 118.5(10) . . ?
C89 C61 H61 120.8 . . ?
O3 C62 C30 115.8(12) . . ?
O13 C62 O3 126.2(10) . . ?
O13 C62 C30 118.0(13) . . ?
O15 C63 H63A 109.5 . . ?
O15 C63 H63B 109.5 . . ?
O15 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C77 C64 H64 119.3 . . ?
C77 C64 C133 121.4(10) . . ?
C133 C64 H64 119.3 . . ?
C55 C65 H65 118.8 . . ?
C55 C65 C85 122.5(9) . . ?
C85 C65 H65 118.8 . . ?
C83 C66 H66 120.5 . . ?
C83 C66 C111 119.0(9) . . ?
C111 C66 H66 120.5 . . ?
C15 C67 C113 119.4(6) . . ?
C102 C67 C15 118.9(7) . . ?
C102 C67 C113 121.7(6) . . ?
O26 C68 C9 111.1(10) . . ?
O26 C68 C18 112.3(8) . . ?
O26 C68 H68 107.5 . . ?
C9 C68 H68 107.5 . . ?
C18 C68 C9 110.6(10) . . ?
C18 C68 H68 107.5 . . ?
O26 C69 H69A 109.5 . . ?
O26 C69 H69B 109.5 . . ?
O26 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C82 C70 C90 120.4(7) . . ?
C82 C70 C108 117.3(6) . . ?
C108 C70 C90 122.2(6) . . ?
C49 C71 N7 118.3(9) . . ?
C107 C71 N7 119.8(9) . . ?
C107 C71 C49 121.8(7) . . ?
C2 C72 H72 119.8 . . ?
C90 C72 C2 120.4(8) . . ?
C90 C72 H72 119.8 . . ?
C37 C73 H73 119.4 . . ?
C74 C73 C37 121.3(10) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 120.6 . . ?
C129 C74 C73 118.8(10) . . ?
C129 C74 H74 120.6 . . ?
O19 C75 H75A 109.5 . . ?
O19 C75 H75B 109.5 . . ?
O19 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 C19 112.8(11) . . ?
O32 C76 H76 108.1 . . ?
O32 C76 C128 108.8(9) . . ?
C19 C76 H76 108.1 . . ?
C19 C76 C128 110.7(10) . . ?
C128 C76 H76 108.1 . . ?
C64 C77 H77 119.4 . . ?
C128 C77 C64 121.3(9) . . ?
C128 C77 H77 119.4 . . ?
C42 C78 N1 118.8(9) . . ?
C42 C78 C46 119.9(7) . . ?
C46 C78 N1 121.2(10) . . ?
N7 C79 H79 117.9 . . ?
N7 C79 C115 124.2(13) . . ?
C115 C79 H79 117.9 . . ?
C14 C80 C53 116.4(10) . . ?
C14 C80 H80 121.8 . . ?
C53 C80 H80 121.8 . . ?
O18 C81 H81A 109.5 . . ?
O18 C81 H81B 109.5 . . ?
O18 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C32 C82 N6 118.5(9) . . ?
C70 C82 N6 122.3(9) . . ?
C70 C82 C32 119.2(7) . . ?
C66 C83 H83 119.9 . . ?
C66 C83 C107 120.3(7) . . ?
C107 C83 H83 119.9 . . ?
O32 C84 H84A 109.5 . . ?
O32 C84 H84B 109.5 . . ?
O32 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C65 C85 H85 121.6 . . ?
C65 C85 C103 116.9(9) . . ?
C103 C85 H85 121.6 . . ?
C88 C86 H86 120.4 . . ?
C88 C86 C100 119.3(10) . . ?
C100 C86 H86 120.4 . . ?
C36 C87 H87 119.4 . . ?
C116 C87 C36 121.2(8) . . ?
C116 C87 H87 119.4 . . ?
N5 C88 C86 121.6(13) . . ?
N5 C88 H88 119.2 . . ?
C86 C88 H88 119.2 . . ?
C46 C89 H89 119.9 . . ?
C61 C89 C46 120.1(8) . . ?
C61 C89 H89 119.9 . . ?
C70 C90 H90 120.1 . . ?
C72 C90 C70 119.8(7) . . ?
C72 C90 H90 120.1 . . ?
C38 C91 H91 120.1 . . ?
C38 C91 C122 119.8(9) . . ?
C122 C91 H91 120.1 . . ?
C18 C92 H92 118.5 . . ?
C131 C92 C18 122.9(9) . . ?
C131 C92 H92 118.5 . . ?
C111 C93 H93 121.2 . . ?
C117 C93 H93 121.2 . . ?
C117 C93 C111 117.6(12) . . ?
C54 C94 H94 120.8 . . ?
C54 C94 C108 118.4(10) . . ?
C108 C94 H94 120.8 . . ?
C96 C95 H95 120.1 . . ?
C96 C95 C125 119.9(9) . . ?
C125 C95 H95 120.1 . . ?
C57 C96 H96 120.1 . . ?
C95 C96 C57 119.7(10) . . ?
C95 C96 H96 120.1 . . ?
C40 C97 H97 120.5 . . ?
C113 C97 C40 119.0(10) . . ?
C113 C97 H97 120.5 . . ?
C44 C98 H98 120.2 . . ?
C44 C98 C123 119.6(8) . . ?
C123 C98 H98 120.2 . . ?
C47 C99 H99 118.9 . . ?
C47 C99 C130 122.1(8) . . ?
C130 C99 H99 118.9 . . ?
C36 C100 C86 121.7(9) . . ?
C36 C100 H100 119.1 . . ?
C86 C100 H100 119.1 . . ?
C126 C101 H101 118.9 . . ?
C128 C101 H101 118.9 . . ?
C128 C101 C126 122.3(9) . . ?
C59 C102 H102 119.2 . . ?
C67 C102 C59 121.6(7) . . ?
C67 C102 H102 119.2 . . ?
C85 C103 H103 118.3 . . ?
C120 C103 C85 123.3(9) . . ?
C120 C103 H103 118.3 . . ?
C24 C104 H104 119.7 . . ?
C24 C104 C134 120.5(10) . . ?
C134 C104 H104 119.7 . . ?
O27 C105 H10A 109.5 . . ?
O27 C105 H10B 109.5 . . ?
O27 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
O30 C106 H10D 109.5 . . ?
O30 C106 H10E 109.5 . . ?
O30 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C71 C107 C33 119.3(6) . . ?
C71 C107 C83 119.3(7) . . ?
C83 C107 C33 121.4(6) . . ?
C70 C108 C94 122.2(8) . . ?
C70 C108 H108 118.9 . . ?
C94 C108 H108 118.9 . . ?
C8 C109 H109 120.2 . . ?
C121 C109 C8 119.6(8) . . ?
C121 C109 H109 120.2 . . ?
C16 C110 H110 119.4 . . ?
C112 C110 C16 121.2(9) . . ?
C112 C110 H110 119.4 . . ?
C49 C111 C66 122.2(9) . . ?
C49 C111 C93 116.9(7) . . ?
C66 C111 C93 120.7(7) . . ?
C110 C112 H112 119.7 . . ?
C134 C112 C110 120.7(10) . . ?
C134 C112 H112 119.7 . . ?
C67 C113 H113 120.1 . . ?
C97 C113 C67 119.7(8) . . ?
C97 C113 H113 120.1 . . ?
C55 C114 H114 118.9 . . ?
C120 C114 C55 122.3(9) . . ?
C120 C114 H114 118.9 . . ?
C33 C115 C79 118.1(10) . . ?
C33 C115 H115 120.9 . . ?
C79 C115 H115 120.9 . . ?
C46 C116 H116 120.7 . . ?
C87 C116 C46 118.5(7) . . ?
C87 C116 H116 120.7 . . ?
C60 C117 C93 120.6(11) . . ?
C60 C117 H117 119.7 . . ?
C93 C117 H117 119.7 . . ?
C7 C118 H118 120.0 . . ?
C7 C118 C137 120.0(10) . . ?
C137 C118 H118 120.0 . . ?
C35 C119 H119 119.2 . . ?
C35 C119 C129 121.6(9) . . ?
C129 C119 H119 119.2 . . ?
C103 C120 C114 117.1(9) . . ?
C103 C120 H120 121.5 . . ?
C114 C120 H120 121.5 . . ?
C109 C121 H121 120.2 . . ?
C138 C121 C109 119.6(9) . . ?
C138 C121 H121 120.2 . . ?
C91 C122 H122 120.2 . . ?
C123 C122 C91 119.6(9) . . ?
C123 C122 H122 120.2 . . ?
C98 C123 H123 119.6 . . ?
C122 C123 C98 120.7(9) . . ?
C122 C123 H123 119.6 . . ?
C58 C124 H124 120.6 . . ?
C138 C124 C58 118.7(9) . . ?
C138 C124 H124 120.6 . . ?
C31 C125 C95 118.7(9) . . ?
C31 C125 H125 120.6 . . ?
C95 C125 H125 120.6 . . ?
C101 C126 H126 119.8 . . ?
C101 C126 C133 120.3(10) . . ?
C133 C126 H126 119.8 . . ?
C47 C127 H127 120.4 . . ?
C47 C127 C136 119.2(8) . . ?
C136 C127 H127 120.4 . . ?
C77 C128 C76 121.2(7) . . ?
C77 C128 C101 116.9(7) . . ?
C101 C128 C76 121.8(6) . . ?
C74 C129 C119 119.8(10) . . ?
C74 C129 H129 120.1 . . ?
C119 C129 H129 120.1 . . ?
C99 C130 H130 120.8 . . ?
C99 C130 C135 118.4(9) . . ?
C135 C130 H130 120.8 . . ?
C92 C131 H131 121.2 . . ?
C92 C131 C137 117.6(9) . . ?
C137 C131 H131 121.2 . . ?
O25 C132 H13A 109.5 . . ?
O25 C132 H13B 109.5 . . ?
O25 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C64 C133 C126 117.7(10) . . ?
C64 C133 H133 121.1 . . ?
C126 C133 H133 121.1 . . ?
C104 C134 H134 120.8 . . ?
C112 C134 C104 118.4(10) . . ?
C112 C134 H134 120.8 . . ?
C130 C135 H135 120.1 . . ?
C136 C135 C130 119.8(10) . . ?
C136 C135 H135 120.1 . . ?
C127 C136 H136 119.4 . . ?
C135 C136 C127 121.3(10) . . ?
C135 C136 H136 119.4 . . ?
C118 C137 C131 120.9(9) . . ?
C118 C137 H137 119.5 . . ?
C131 C137 H137 119.5 . . ?
C121 C138 C124 121.2(10) . . ?
C121 C138 H138 119.4 . . ?
C124 C138 H138 119.4 . . ?
H41A O41 H41B 104.5 . . ?
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 O1 2.308(12) . ?
Tb1 O2 2.427(13) 1_556 ?
Tb1 O4 2.415(13) . ?
Tb1 O13 2.358(14) . ?
Tb1 O14 2.361(13) . ?
Tb1 N1 2.575(18) . ?
Tb1 O31 2.364(14) . ?
Tb1 N5 2.565(17) . ?
Tb2 O5 2.262(14) . ?
Tb2 O7 2.364(13) . ?
Tb2 O10 2.359(14) . ?
Tb2 O12 2.324(13) . ?
Tb2 O16 2.366(13) . ?
Tb2 O21 2.581(14) . ?
Tb2 N4 2.553(16) . ?
Tb2 N8 2.567(17) . ?
Tb3 O1 2.682(13) . ?
Tb3 O3 2.340(13) . ?
Tb3 O8 2.359(13) . ?
Tb3 O15 2.693(14) . ?
Tb3 O22 2.407(13) . ?
Tb3 O23 2.264(14) . ?
Tb3 O29 2.356(13) . ?
Tb3 N2 2.608(16) . ?
Tb3 C1 2.928(7) . ?
Tb3 N6 2.551(17) . ?
Tb4 O6 2.444(14) . ?
Tb4 O9 2.410(14) . ?
Tb4 O11 2.358(14) . ?
Tb4 O17 2.384(13) . ?
Tb4 O24 2.377(13) . ?
Tb4 O28 2.307(13) . ?
Tb4 N3 2.563(17) . ?
Tb4 N7 2.583(18) . ?
Cl1 O33 1.427(17) . ?
Cl1 O34 1.412(17) . ?
Cl1 O35 1.41(2) . ?
Cl1 O36 1.43(2) . ?
Cl2 O37 1.38(2) . ?
Cl2 O38 1.50(3) . ?
Cl2 O39 1.37(2) . ?
Cl2 O40 1.36(3) . ?
O1 C1 1.28(2) . ?
O2 Tb1 2.427(13) 1_554 ?
O2 C28 1.26(2) . ?
O3 C62 1.28(2) . ?
O4 H4A 0.8642 . ?
O4 H4B 0.8640 . ?
O5 C19 1.25(2) . ?
O6 C6 1.24(2) . ?
O7 C5 1.271(19) . ?
O8 C23 1.26(2) . ?
O9 C19 1.25(2) . ?
O10 C9 1.262(19) . ?
O11 C9 1.24(2) . ?
O12 C51 1.26(2) . ?
O13 C62 1.25(2) . ?
O14 C23 1.25(2) . ?
O15 C3 1.419(17) . ?
O15 C63 1.43(2) . ?
O16 C28 1.28(2) . ?
O17 H17A 0.8534 . ?
O17 H17B 0.8538 . ?
O18 C48 1.443(19) . ?
O18 C81 1.44(3) . ?
O19 C11 1.453(19) . ?
O19 C75 1.42(3) . ?
O20 C41 1.444(19) . ?
O20 C43 1.37(2) . ?
O21 C17 1.419(19) . ?
O21 C39 1.43(2) . ?
O22 C1 1.26(2) . ?
O23 C52 1.28(2) . ?
O24 C51 1.266(19) . ?
O25 C30 1.42(2) . ?
O25 C132 1.35(3) . ?
O26 C68 1.419(18) . ?
O26 C69 1.45(3) . ?
O27 C13 1.44(2) . ?
O27 C105 1.43(3) . ?
O28 C5 1.27(2) . ?
N1 C12 1.32(2) . ?
N1 C78 1.389(19) . ?
O29 C6 1.28(2) . ?
N2 C29 1.29(2) . ?
N2 C32 1.422(18) . ?
C1 C41 1.5000(3) . ?
N3 C49 1.407(19) . ?
N3 C60 1.33(2) . ?
C2 C26 1.3800(3) . ?
C2 C32 1.3800(3) . ?
C2 C72 1.3800(3) . ?
O30 C4 1.439(19) . ?
O30 C106 1.44(2) . ?
O31 C52 1.27(2) . ?
C3 H3 1.0000 . ?
C3 C6 1.5000(3) . ?
C3 C55 1.5000(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.5000(3) . ?
C4 C8 1.5000(3) . ?
N4 C15 1.378(19) . ?
N4 C40 1.34(2) . ?
N5 C42 1.415(19) . ?
N5 C88 1.35(2) . ?
O32 C76 1.428(19) . ?
O32 C84 1.40(3) . ?
N6 C54 1.35(2) . ?
N6 C82 1.427(18) . ?
C7 H7 0.9500 . ?
C7 C18 1.3800(3) . ?
C7 C118 1.3800(3) . ?
C8 C58 1.3800(3) . ?
C8 C109 1.3800(3) . ?
N7 C71 1.433(19) . ?
N7 C79 1.30(2) . ?
C9 C68 1.5000(3) . ?
C10 C17 1.5000(3) . ?
C10 C31 1.3800(3) . ?
C10 C57 1.3800(3) . ?
C11 H11 1.0000 . ?
C11 C47 1.5000(3) . ?
C11 C52 1.5000(3) . ?
C12 H12 0.9500 . ?
C12 C61 1.3800(3) . ?
C13 H13 1.0000 . ?
C13 C44 1.5000(3) . ?
C13 C51 1.5000(3) . ?
C14 H14 0.9500 . ?
C14 N8 1.36(2) . ?
C14 C80 1.3800(3) . ?
C15 C22 1.3800(3) . ?
C15 C67 1.3800(3) . ?
C16 C24 1.3800(3) . ?
C16 C30 1.5000(3) . ?
C16 C110 1.3800(3) . ?
C17 H17 1.0000 . ?
C17 C28 1.5000(3) . ?
C18 C68 1.5000(3) . ?
C18 C92 1.3800(3) . ?
C19 C76 1.5000(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.3800(3) . ?
C20 C50 1.3800(3) . ?
C21 H21 0.9500 . ?
C21 C25 1.3800(3) . ?
C22 N8 1.402(19) . ?
C22 C56 1.3800(3) . ?
C23 C48 1.5000(3) . ?
C24 H24 0.9500 . ?
C24 C104 1.3800(3) . ?
C25 H25 0.9500 . ?
C25 C27 1.3800(3) . ?
C26 H26 0.9500 . ?
C26 C34 1.3800(3) . ?
C27 C41 1.5000(3) . ?
C27 C45 1.3800(3) . ?
C29 H29 0.9500 . ?
C29 C34 1.3800(3) . ?
C30 H30 1.0000 . ?
C30 C62 1.5000(3) . ?
C31 H31 0.9500 . ?
C31 C125 1.3800(3) . ?
C32 C82 1.3800(3) . ?
C33 H33 0.9500 . ?
C33 C107 1.3800(3) . ?
C33 C115 1.3800(3) . ?
C34 H34 0.9500 . ?
C35 C37 1.3800(3) . ?
C35 C48 1.5000(3) . ?
C35 C119 1.3800(3) . ?
C36 C42 1.3800(3) . ?
C36 C87 1.3800(3) . ?
C36 C100 1.3800(3) . ?
C37 H37 0.9500 . ?
C37 C73 1.3800(3) . ?
C38 H38 0.9500 . ?
C38 C44 1.3800(3) . ?
C38 C91 1.3800(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C97 1.3800(3) . ?
C41 H41 1.0000 . ?
C42 C78 1.3800(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C98 1.3800(3) . ?
C45 H45 0.9500 . ?
C45 C50 1.3800(3) . ?
C46 C78 1.3800(3) . ?
C46 C89 1.3800(3) . ?
C46 C116 1.3800(3) . ?
C47 C99 1.3800(3) . ?
C47 C127 1.3800(3) . ?
C48 H48 1.0000 . ?
C49 C71 1.3800(3) . ?
C49 C111 1.3800(3) . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C53 C56 1.3800(3) . ?
C53 C80 1.3800(3) . ?
C54 H54 0.9500 . ?
C54 C94 1.3800(3) . ?
C55 C65 1.3800(3) . ?
C55 C114 1.3800(3) . ?
C56 C59 1.3800(3) . ?
C57 H57 0.9500 . ?
C57 C96 1.3800(3) . ?
C58 H58 0.9500 . ?
C58 C124 1.3800(3) . ?
C59 H59 0.9500 . ?
C59 C102 1.3800(3) . ?
C60 H60 0.9500 . ?
C60 C117 1.3800(3) . ?
C61 H61 0.9500 . ?
C61 C89 1.3800(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C77 1.3800(3) . ?
C64 C133 1.3800(3) . ?
C65 H65 0.9500 . ?
C65 C85 1.3800(3) . ?
C66 H66 0.9500 . ?
C66 C83 1.3800(3) . ?
C66 C111 1.3800(3) . ?
C67 C102 1.3800(3) . ?
C67 C113 1.3800(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C82 1.3800(3) . ?
C70 C90 1.3800(3) . ?
C70 C108 1.3800(3) . ?
C71 C107 1.3800(3) . ?
C72 H72 0.9500 . ?
C72 C90 1.3800(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.3800(3) . ?
C74 H74 0.9500 . ?
C74 C129 1.3800(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C128 1.5000(3) . ?
C77 H77 0.9500 . ?
C77 C128 1.3800(3) . ?
C79 H79 0.9500 . ?
C79 C115 1.3800(3) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C107 1.3800(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C103 1.3800(3) . ?
C86 H86 0.9500 . ?
C86 C88 1.3800(3) . ?
C86 C100 1.3800(3) . ?
C87 H87 0.9500 . ?
C87 C116 1.3800(3) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C122 1.3800(3) . ?
C92 H92 0.9500 . ?
C92 C131 1.3800(3) . ?
C93 H93 0.9500 . ?
C93 C111 1.46(2) . ?
C93 C117 1.3800(3) . ?
C94 H94 0.9500 . ?
C94 C108 1.3800(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.3800(3) . ?
C95 C125 1.3800(3) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C97 C113 1.3800(3) . ?
C98 H98 0.9500 . ?
C98 C123 1.3800(3) . ?
C99 H99 0.9500 . ?
C99 C130 1.3800(3) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C126 1.3800(3) . ?
C101 C128 1.3800(3) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C103 C120 1.3800(3) . ?
C104 H104 0.9500 . ?
C104 C134 1.3800(3) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C109 C121 1.3800(3) . ?
C110 H110 0.9500 . ?
C110 C112 1.3800(3) . ?
C112 H112 0.9500 . ?
C112 C134 1.3800(3) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C120 1.3800(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C118 C137 1.3800(3) . ?
C119 H119 0.9500 . ?
C119 C129 1.3800(3) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C121 C138 1.3800(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.3800(3) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C124 C138 1.3800(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C126 C133 1.3800(3) . ?
C127 H127 0.9500 . ?
C127 C136 1.3800(3) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C130 C135 1.3800(3) . ?
C131 H131 0.9500 . ?
C131 C137 1.3800(3) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C135 C136 1.3800(3) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
O41 H41A 0.8495 . ?
O41 H41B 0.8500 . ?
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 O1 C1 Tb3 173(3) . . . . ?
Tb1 O1 C1 O22 177(2) . . . . ?
Tb1 O1 C1 C41 -9(4) . . . . ?
Tb1 O2 C28 O16 10(3) 1_554 . . . ?
Tb1 O2 C28 C17 -167.2(9) 1_554 . . . ?
Tb1 O13 C62 O3 4(3) . . . . ?
Tb1 O13 C62 C30 -176.6(13) . . . . ?
Tb1 O14 C23 O8 21(3) . . . . ?
Tb1 O14 C23 C48 -160.9(12) . . . . ?
Tb1 N1 C12 C61 178.2(13) . . . . ?
Tb1 N1 C78 C42 -3(2) . . . . ?
Tb1 N1 C78 C46 179.1(10) . . . . ?
Tb1 O31 C52 O23 10(2) . . . . ?
Tb1 O31 C52 C11 -172.0(10) . . . . ?
Tb1 N5 C42 C36 -179.7(10) . . . . ?
Tb1 N5 C42 C78 -0.1(18) . . . . ?
Tb1 N5 C88 C86 -178.2(13) . . . . ?
Tb2 O7 C5 O28 5(2) . . . . ?
Tb2 O7 C5 C4 -172.9(11) . . . . ?
Tb2 O10 C9 O11 -16(3) . . . . ?
Tb2 O10 C9 C68 164.0(9) . . . . ?
Tb2 O12 C51 O24 -16(3) . . . . ?
Tb2 O12 C51 C13 165.8(12) . . . . ?
Tb2 O16 C28 O2 158.8(14) . . . . ?
Tb2 O16 C28 C17 -24(2) . . . . ?
Tb2 O21 C17 C10 115.6(8) . . . . ?
Tb2 O21 C17 C28 -8.9(14) . . . . ?
Tb2 N4 C15 C22 10(2) . . . . ?
Tb2 N4 C15 C67 -171.2(11) . . . . ?
Tb2 N4 C40 C97 173.5(13) . . . . ?
Tb3 O1 C1 O22 3.6(15) . . . . ?
Tb3 O1 C1 C41 178.3(11) . . . . ?
Tb3 O3 C62 O13 -22(3) . . . . ?
Tb3 O3 C62 C30 157.7(11) . . . . ?
Tb3 O8 C23 O14 4(3) . . . . ?
Tb3 O8 C23 C48 -174.8(9) . . . . ?
Tb3 O15 C3 C6 -11.9(14) . . . . ?
Tb3 O15 C3 C55 114.0(8) . . . . ?
Tb3 O22 C1 O1 -4.1(17) . . . . ?
Tb3 O22 C1 C41 -178.7(10) . . . . ?
Tb3 O29 C6 O6 169.5(14) . . . . ?
Tb3 O29 C6 C3 -15(3) . . . . ?
Tb3 N2 C29 C34 -174.0(11) . . . . ?
Tb3 N2 C32 C2 173.4(9) . . . . ?
Tb3 N2 C32 C82 -6.9(17) . . . . ?
Tb3 N6 C54 C94 176.1(12) . . . . ?
Tb3 N6 C82 C32 6.8(19) . . . . ?
Tb3 N6 C82 C70 -174.3(10) . . . . ?
Tb4 O6 C6 O29 3(4) . . . . ?
Tb4 O6 C6 C3 -171.3(10) . . . . ?
Tb4 O9 C19 O5 -1(2) . . . . ?
Tb4 O9 C19 C76 -179.0(10) . . . . ?
Tb4 O11 C9 O10 -10(4) . . . . ?
Tb4 O11 C9 C68 169.7(13) . . . . ?
Tb4 O24 C51 O12 40(3) . . . . ?
Tb4 O24 C51 C13 -141.5(12) . . . . ?
Tb4 N3 C49 C71 -1(2) . . . . ?
Tb4 N3 C49 C111 177.9(14) . . . . ?
Tb4 N3 C60 C117 179.6(14) . . . . ?
Tb4 N7 C71 C49 -5(2) . . . . ?
Tb4 N7 C71 C107 178.7(12) . . . . ?
Tb4 N7 C79 C115 -177.0(15) . . . . ?
O1 C1 C41 O20 -133.9(15) . . . . ?
O1 C1 C41 C27 106.6(16) . . . . ?
O5 C19 C76 O32 44(2) . . . . ?
O5 C19 C76 C128 -79(2) . . . . ?
O8 C23 C48 O18 38.8(19) . . . . ?
O8 C23 C48 C35 -87.7(16) . . . . ?
O9 C19 C76 O32 -138.7(17) . . . . ?
O9 C19 C76 C128 99.2(19) . . . . ?
O10 C9 C68 O26 14(2) . . . . ?
O10 C9 C68 C18 -111.5(15) . . . . ?
O11 C9 C68 O26 -165.7(15) . . . . ?
O11 C9 C68 C18 68.9(18) . . . . ?
O14 C23 C48 O18 -139.8(15) . . . . ?
O14 C23 C48 C35 93.8(17) . . . . ?
O15 C3 C6 O6 -168.8(17) . . . . ?
O15 C3 C6 O29 16(2) . . . . ?
O15 C3 C55 C65 -69.6(13) . . . . ?
O15 C3 C55 C114 106.8(12) . . . . ?
O19 C11 C47 C99 -121.2(14) . . . . ?
O19 C11 C47 C127 57.2(15) . . . . ?
O19 C11 C52 O23 -140.1(17) . . . . ?
O19 C11 C52 O31 42(2) . . . . ?
O21 C17 C28 O2 -163.3(15) . . . . ?
O21 C17 C28 O16 19.2(19) . . . . ?
O22 C1 C41 O20 40.8(17) . . . . ?
O22 C1 C41 C27 -78.7(17) . . . . ?
O25 C30 C62 O3 168.7(14) . . . . ?
O25 C30 C62 O13 -11(2) . . . . ?
O27 C13 C44 C38 -61.3(12) . . . . ?
O27 C13 C44 C98 118.7(13) . . . . ?
O27 C13 C51 O12 -180.0(14) . . . . ?
O27 C13 C51 O24 2(2) . . . . ?
N1 C12 C61 C89 -2(3) . . . . ?
N2 C29 C34 C26 0(2) . . . . ?
N2 C32 C82 N6 0(2) . . . . ?
N2 C32 C82 C70 -178.7(13) . . . . ?
N3 C49 C71 N7 4(2) . . . . ?
N3 C49 C71 C107 -179.8(16) . . . . ?
N3 C49 C111 C66 178.4(18) . . . . ?
N3 C49 C111 C93 3(3) . . . . ?
N3 C60 C117 C93 2(3) . . . . ?
C2 C26 C34 C29 -2.7(19) . . . . ?
C2 C32 C82 N6 179.9(13) . . . . ?
C2 C32 C82 C70 1.0(19) . . . . ?
C2 C72 C90 C70 0.3(19) . . . . ?
O30 C4 C5 O7 -166.4(16) . . . . ?
O30 C4 C5 O28 16(2) . . . . ?
O30 C4 C8 C58 158.5(14) . . . . ?
O30 C4 C8 C109 -27.1(18) . . . . ?
C3 C55 C65 C85 175.4(12) . . . . ?
C3 C55 C114 C120 -175.9(11) . . . . ?
C4 C8 C58 C124 178.5(13) . . . . ?
C4 C8 C109 C121 -176.5(14) . . . . ?
N4 C15 C22 N8 -2(2) . . . . ?
N4 C15 C22 C56 179.4(15) . . . . ?
N4 C15 C67 C102 179.2(15) . . . . ?
N4 C15 C67 C113 -2(2) . . . . ?
N4 C40 C97 C113 -3(3) . . . . ?
N5 C42 C78 N1 2(2) . . . . ?
N5 C42 C78 C46 180.0(14) . . . . ?
C5 C4 C8 C58 -78.3(17) . . . . ?
C5 C4 C8 C109 96.0(16) . . . . ?
C6 C3 C55 C65 53.8(17) . . . . ?
C6 C3 C55 C114 -129.8(13) . . . . ?
O32 C76 C128 C77 -174.9(12) . . . . ?
O32 C76 C128 C101 9.5(17) . . . . ?
N6 C54 C94 C108 0(2) . . . . ?
C7 C18 C68 O26 170.4(12) . . . . ?
C7 C18 C68 C9 -64.9(16) . . . . ?
C7 C18 C92 C131 -2(2) . . . . ?
C7 C118 C137 C131 1(2) . . . . ?
C8 C4 C5 O7 67(2) . . . . ?
C8 C4 C5 O28 -110.6(19) . . . . ?
C8 C58 C124 C138 -3(2) . . . . ?
C8 C109 C121 C138 -1(3) . . . . ?
N7 C71 C107 C33 -3(2) . . . . ?
N7 C71 C107 C83 176.6(16) . . . . ?
N7 C79 C115 C33 0(3) . . . . ?
C10 C17 C28 O2 73.0(19) . . . . ?
C10 C17 C28 O16 -104.5(17) . . . . ?
C10 C31 C125 C95 2(2) . . . . ?
C10 C57 C96 C95 -3(2) . . . . ?
C11 C47 C99 C130 179.1(13) . . . . ?
C11 C47 C127 C136 179.4(12) . . . . ?
C12 N1 C78 C42 173.3(16) . . . . ?
C12 N1 C78 C46 -5(2) . . . . ?
C12 C61 C89 C46 4(2) . . . . ?
C13 C44 C98 C123 -179.9(10) . . . . ?
C15 N4 C40 C97 0(3) . . . . ?
C15 C22 N8 Tb2 -6.6(19) . . . . ?
C15 C22 N8 C14 176.7(16) . . . . ?
C15 C22 C56 C53 -175.5(15) . . . . ?
C15 C22 C56 C59 1(2) . . . . ?
C15 C67 C102 C59 2(2) . . . . ?
C15 C67 C113 C97 0(2) . . . . ?
C16 C24 C104 C134 3.3(18) . . . . ?
C16 C30 C62 O3 38(2) . . . . ?
C16 C30 C62 O13 -142.1(16) . . . . ?
C16 C110 C112 C134 -1.3(18) . . . . ?
C17 C10 C31 C125 174.7(12) . . . . ?
C17 C10 C57 C96 -174.2(12) . . . . ?
C18 C7 C118 C137 1(2) . . . . ?
C18 C92 C131 C137 3(2) . . . . ?
C19 C76 C128 C77 -50.4(17) . . . . ?
C19 C76 C128 C101 134.0(13) . . . . ?
C20 C21 C25 C27 -1.2(16) . . . . ?
C21 C20 C50 C45 -2.0(17) . . . . ?
C21 C25 C27 C41 -174.5(10) . . . . ?
C21 C25 C27 C45 4.1(15) . . . . ?
C22 C15 C67 C102 -2(2) . . . . ?
C22 C15 C67 C113 176.2(14) . . . . ?
C22 C56 C59 C102 -2(2) . . . . ?
N8 C14 C80 C53 0(3) . . . . ?
N8 C22 C56 C53 6(2) . . . . ?
N8 C22 C56 C59 -177.0(15) . . . . ?
C24 C16 C30 O25 -75.3(13) . . . . ?
C24 C16 C30 C62 53.0(18) . . . . ?
C24 C16 C110 C112 0.0(17) . . . . ?
C24 C104 C134 C112 -4.5(18) . . . . ?
C25 C27 C41 O20 114.9(12) . . . . ?
C25 C27 C41 C1 -123.2(13) . . . . ?
C25 C27 C45 C50 -6.0(15) . . . . ?
C26 C2 C32 N2 1.3(19) . . . . ?
C26 C2 C32 C82 -178.4(12) . . . . ?
C26 C2 C72 C90 177.8(12) . . . . ?
C27 C45 C50 C20 5.1(16) . . . . ?
C29 N2 C32 C2 -4(2) . . . . ?
C29 N2 C32 C82 176.2(14) . . . . ?
C30 C16 C24 C104 -179.6(11) . . . . ?
C30 C16 C110 C112 178.6(11) . . . . ?
C31 C10 C17 O21 -65.8(13) . . . . ?
C31 C10 C17 C28 56.1(17) . . . . ?
C31 C10 C57 C96 0.3(18) . . . . ?
C32 N2 C29 C34 3(2) . . . . ?
C32 C2 C26 C34 1.8(19) . . . . ?
C32 C2 C72 C90 -1.6(19) . . . . ?
C35 C37 C73 C74 0.5(18) . . . . ?
C35 C119 C129 C74 0.1(18) . . . . ?
C36 C42 C78 N1 -178.5(14) . . . . ?
C36 C42 C78 C46 0(2) . . . . ?
C36 C87 C116 C46 -1(2) . . . . ?
C37 C35 C48 O18 156.7(11) . . . . ?
C37 C35 C48 C23 -78.2(15) . . . . ?
C37 C35 C119 C129 -0.4(17) . . . . ?
C37 C73 C74 C129 -0.9(18) . . . . ?
C38 C44 C98 C123 0.0(15) . . . . ?
C38 C91 C122 C123 1.2(15) . . . . ?
C39 O21 C17 C10 -80.1(14) . . . . ?
C39 O21 C17 C28 155.4(14) . . . . ?
C40 N4 C15 C22 -175.9(16) . . . . ?
C40 N4 C15 C67 3(3) . . . . ?
C40 C97 C113 C67 3(2) . . . . ?
C41 C27 C45 C50 172.6(10) . . . . ?
C42 N5 C88 C86 -2(3) . . . . ?
C42 C36 C87 C116 3(2) . . . . ?
C42 C36 C100 C86 2(2) . . . . ?
C43 O20 C41 C1 57.8(18) . . . . ?
C43 O20 C41 C27 180.0(14) . . . . ?
C44 C13 C51 O12 54(2) . . . . ?
C44 C13 C51 O24 -124.2(16) . . . . ?
C44 C38 C91 C122 -0.9(16) . . . . ?
C44 C98 C123 C122 0.3(15) . . . . ?
C45 C27 C41 O20 -63.7(11) . . . . ?
C45 C27 C41 C1 58.3(16) . . . . ?
C47 C11 C52 O23 99.1(18) . . . . ?
C47 C11 C52 O31 -78.6(19) . . . . ?
C47 C99 C130 C135 -2(2) . . . . ?
C47 C127 C136 C135 5(2) . . . . ?
C48 C35 C37 C73 177.6(10) . . . . ?
C48 C35 C119 C129 -177.8(10) . . . . ?
C49 N3 C60 C117 -1(3) . . . . ?
C49 C71 C107 C33 -179.3(15) . . . . ?
C49 C71 C107 C83 0(3) . . . . ?
C50 C20 C21 C25 0.0(16) . . . . ?
C51 C13 C44 C38 63.5(17) . . . . ?
C51 C13 C44 C98 -116.5(14) . . . . ?
C52 C11 C47 C99 0.4(19) . . . . ?
C52 C11 C47 C127 178.9(13) . . . . ?
C53 C56 C59 C102 174.7(15) . . . . ?
C54 N6 C82 C32 -174.6(15) . . . . ?
C54 N6 C82 C70 4(2) . . . . ?
C54 C94 C108 C70 1.2(19) . . . . ?
C55 C3 C6 O6 66(2) . . . . ?
C55 C3 C6 O29 -108.7(17) . . . . ?
C55 C65 C85 C103 0(2) . . . . ?
C55 C114 C120 C103 2(2) . . . . ?
C56 C22 N8 Tb2 171.6(11) . . . . ?
C56 C22 N8 C14 -5(2) . . . . ?
C56 C53 C80 C14 2(3) . . . . ?
C56 C59 C102 C67 0(2) . . . . ?
C57 C10 C17 O21 108.5(13) . . . . ?
C57 C10 C17 C28 -129.6(13) . . . . ?
C57 C10 C31 C125 0.1(19) . . . . ?
C58 C8 C109 C121 -2(2) . . . . ?
C58 C124 C138 C121 1(2) . . . . ?
C60 N3 C49 C71 179.2(16) . . . . ?
C60 N3 C49 C111 -2(3) . . . . ?
C63 O15 C3 C6 162.8(16) . . . . ?
C63 O15 C3 C55 -71.3(16) . . . . ?
C64 C77 C128 C76 -177.8(12) . . . . ?
C64 C77 C128 C101 -2.0(19) . . . . ?
C65 C55 C114 C120 0.5(18) . . . . ?
C65 C85 C103 C120 3(2) . . . . ?
C66 C83 C107 C33 179.0(16) . . . . ?
C66 C83 C107 C71 -1(2) . . . . ?
C67 C15 C22 N8 179.1(15) . . . . ?
C67 C15 C22 C56 1(2) . . . . ?
C68 C18 C92 C131 -179.3(12) . . . . ?
C69 O26 C68 C9 152.8(15) . . . . ?
C69 O26 C68 C18 -82.7(16) . . . . ?
C71 N7 C79 C115 -1(3) . . . . ?
C71 C49 C111 C66 -3(3) . . . . ?
C71 C49 C111 C93 -177.9(17) . . . . ?
C72 C2 C26 C34 -177.6(13) . . . . ?
C72 C2 C32 N2 -179.3(13) . . . . ?
C72 C2 C32 C82 1.0(18) . . . . ?
C73 C74 C129 C119 0.5(18) . . . . ?
C75 O19 C11 C47 178.7(14) . . . . ?
C75 O19 C11 C52 55.8(19) . . . . ?
C77 C64 C133 C126 -3.4(19) . . . . ?
C78 N1 C12 C61 2(3) . . . . ?
C78 C46 C89 C61 -6.4(18) . . . . ?
C78 C46 C116 C87 -1.9(19) . . . . ?
C79 N7 C71 C49 179.0(17) . . . . ?
C79 N7 C71 C107 3(3) . . . . ?
C80 C14 N8 Tb2 -174.4(14) . . . . ?
C80 C14 N8 C22 2(3) . . . . ?
C80 C53 C56 C22 -5(3) . . . . ?
C80 C53 C56 C59 178.8(17) . . . . ?
C81 O18 C48 C23 166.1(16) . . . . ?
C81 O18 C48 C35 -68.1(18) . . . . ?
C82 N6 C54 C94 -2(3) . . . . ?
C82 C70 C90 C72 1.7(18) . . . . ?
C82 C70 C108 C94 0.6(17) . . . . ?
C83 C66 C111 C49 2(3) . . . . ?
C83 C66 C111 C93 177.5(17) . . . . ?
C84 O32 C76 C19 67.6(18) . . . . ?
C84 O32 C76 C128 -169.2(14) . . . . ?
C85 C103 C120 C114 -3(2) . . . . ?
C87 C36 C42 N5 177.3(14) . . . . ?
C87 C36 C42 C78 -2(2) . . . . ?
C87 C36 C100 C86 -179.4(16) . . . . ?
C88 N5 C42 C36 4(2) . . . . ?
C88 N5 C42 C78 -176.6(15) . . . . ?
C88 C86 C100 C36 0(3) . . . . ?
C89 C46 C78 N1 7(2) . . . . ?
C89 C46 C78 C42 -171.3(12) . . . . ?
C89 C46 C116 C87 171.7(12) . . . . ?
C90 C70 C82 N6 178.8(13) . . . . ?
C90 C70 C82 C32 -2.3(19) . . . . ?
C90 C70 C108 C94 178.4(11) . . . . ?
C91 C38 C44 C13 -179.7(10) . . . . ?
C91 C38 C44 C98 0.3(15) . . . . ?
C91 C122 C123 C98 -0.9(16) . . . . ?
C92 C18 C68 O26 -12.0(16) . . . . ?
C92 C18 C68 C9 112.8(14) . . . . ?
C92 C131 C137 C118 -2(2) . . . . ?
C96 C95 C125 C31 -4.7(18) . . . . ?
C99 C47 C127 C136 -2(2) . . . . ?
C99 C130 C135 C136 4(2) . . . . ?
C100 C36 C42 N5 -4(2) . . . . ?
C100 C36 C42 C78 176.7(13) . . . . ?
C100 C36 C87 C116 -176.0(14) . . . . ?
C100 C86 C88 N5 0(3) . . . . ?
C101 C126 C133 C64 4.2(19) . . . . ?
C102 C67 C113 C97 177.9(14) . . . . ?
C105 O27 C13 C44 -67.6(18) . . . . ?
C105 O27 C13 C51 166.1(16) . . . . ?
C106 O30 C4 C5 154.1(16) . . . . ?
C106 O30 C4 C8 -81.7(18) . . . . ?
C107 C33 C115 C79 0(3) . . . . ?
C108 C70 C82 N6 -3(2) . . . . ?
C108 C70 C82 C32 175.5(12) . . . . ?
C108 C70 C90 C72 -176.0(12) . . . . ?
C109 C8 C58 C124 4(2) . . . . ?
C109 C121 C138 C124 1(3) . . . . ?
C110 C16 C24 C104 -1.1(17) . . . . ?
C110 C16 C30 O25 106.2(15) . . . . ?
C110 C16 C30 C62 -125.5(14) . . . . ?
C110 C112 C134 C104 3.5(18) . . . . ?
C111 C49 C71 N7 -175.1(16) . . . . ?
C111 C49 C71 C107 1(2) . . . . ?
C111 C66 C83 C107 -1(3) . . . . ?
C111 C93 C117 C60 0(3) . . . . ?
C113 C67 C102 C59 -176.8(14) . . . . ?
C114 C55 C65 C85 -1(2) . . . . ?
C115 C33 C107 C71 2(2) . . . . ?
C115 C33 C107 C83 -177.6(16) . . . . ?
C116 C46 C78 N1 -179.4(14) . . . . ?
C116 C46 C78 C42 3(2) . . . . ?
C116 C46 C89 C61 179.8(12) . . . . ?
C117 C93 C111 C49 -2(3) . . . . ?
C117 C93 C111 C66 -177.4(19) . . . . ?
C118 C7 C18 C68 177.6(12) . . . . ?
C118 C7 C18 C92 0(2) . . . . ?
C119 C35 C37 C73 0.1(16) . . . . ?
C119 C35 C48 O18 -25.9(15) . . . . ?
C119 C35 C48 C23 99.2(14) . . . . ?
C125 C95 C96 C57 5(2) . . . . ?
C126 C101 C128 C76 178.6(12) . . . . ?
C126 C101 C128 C77 2.8(19) . . . . ?
C127 C47 C99 C130 1(2) . . . . ?
C128 C101 C126 C133 -4(2) . . . . ?
C130 C135 C136 C127 -6(2) . . . . ?
C132 O25 C30 C16 -65(2) . . . . ?
C132 O25 C30 C62 164.6(18) . . . . ?
C133 C64 C77 C128 2(2) . . . . ?
