#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:59:55 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305350 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/16/7251646.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_7251646
loop_
_publ_author_name
'Navarro, Yolanda'
'Soriano, Stéphane'
'de Castro Silva, Henrique'
'Iglesias, María José'
'Guedes, Guilherme P.'
'Ortiz, Fernando López'
_publ_section_title
;
 Coordination compounds based on a phosphonic diamide-TEMPO diradical and
 CuII, NdIII, EuIII and TbIII ions: synthesis, magnetic properties and
 application in the aerobic oxidation of allylic and benzylic alcohols
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1938
_journal_page_last               1953
_journal_paper_doi               10.1039/D5CE01150G
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C63 H85 F18 N8 O12 P2 Tb'
_chemical_formula_sum            'C63 H85 F18 N8 O12 P2 Tb'
_chemical_formula_weight         1709.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-02-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-02-14 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2292(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2774(3)
_cell_length_b                   31.7772(6)
_cell_length_c                   20.0260(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.25
_cell_measurement_theta_min      4.30
_cell_volume                     7780.5(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'Bruker Saint (Bruker AXS, 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54954
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        64.564
_diffrn_reflns_theta_max         64.564
_diffrn_reflns_theta_min         2.781
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.4857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.6454.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.000187(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         12794
_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+10.3036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10902
_reflns_number_total             12794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01150g2.cif
_cod_data_source_block           yn753_2b_0m
_cod_depositor_comments
'Adding full bibliography for 7251645--7251649.cif.'
_cod_database_code               7251646
_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   0.777
_shelx_estimated_absorpt_t_min   0.257
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-H4
 0.87 with sigma of 0.02
 N7-H7
 0.87 with sigma of 0.02
 N8-H8
 0.87 with sigma of 0.02
 N3-H3
 0.87 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.02
 O4A-N5A \\sim O4B-N5B
 with sigma of 0.02
 C31-N5A \\sim C31-N5B \\sim C25-N5A \\sim C25-N5B
 with sigma of 0.02
 F10A-F11A \\sim F10A-F12A \\sim F11A-F12A
 with sigma of 0.02
 F10B-F11B \\sim F10B-F12B \\sim F11B-F12B
 with sigma of 0.02
 C58-F10A \\sim C58-F11A \\sim C58-F12A \\sim C58-F10B \\sim C58-F11B \\sim
C58-F12B
 with sigma of 0.01
 C63-F13B \\sim C63-F14B \\sim C63-F15B \\sim C63-F13A \\sim C63-F14A \\sim
C63-F15A
 with sigma of 0.01
 F13A-F14A \\sim F13A-F15A \\sim F14A-F15A
 with sigma of 0.02
 F13B-F14B \\sim F13B-F15B \\sim F14B-F15B
 with sigma of 0.02
 F16A-F17A \\sim F16A-F18A \\sim F17A-F18A
 with sigma of 0.02
 F16B-F17B \\sim F16B-F18B \\sim F17B-F18B
 with sigma of 0.02
 C59-F16A \\sim C59-F17A \\sim C59-F18A \\sim C59-F16B \\sim C59-F17B \\sim
C59-F18B
 with sigma of 0.01
 F4B-F5B \\sim F4B-F6B \\sim F5B-F6B
 with sigma of 0.02
 C49-F4A \\sim C49-F5A \\sim C49-F6A \\sim C49-F4B \\sim C49-F5B \\sim C49-F6B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C58 \\sim F10A \\sim F11A \\sim F12A \\sim F10B \\sim F11B \\sim F12B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C59 \\sim F16B \\sim F16A \\sim F17A \\sim F17B \\sim F18A \\sim F18B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C49 \\sim F5B \\sim F5A \\sim F4B \\sim F6A \\sim F6B \\sim F4A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C63 \\sim F13B \\sim F13A \\sim F15B \\sim F15A \\sim F14B \\sim F14A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O4A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(N5B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4A) = Uanis(O4B)
Uanis(N5A) = Uanis(N5B)
Uanis(F10A) = Uanis(F10B)
Uanis(F11A) = Uanis(F11B)
Uanis(F12A) = Uanis(F12B)
Uanis(F13A) = Uanis(F13B)
Uanis(F14A) = Uanis(F14B)
Uanis(F15A) = Uanis(F15B)
Uanis(F4A) = Uanis(F4B)
Uanis(F5A) = Uanis(F5B)
Uanis(F6A) = Uanis(F6B)
Uanis(F16A) = Uanis(F16B)
Uanis(F17A) = Uanis(F17B)
Uanis(F18A) = Uanis(F18B)
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(2)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(3)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(4)
 Sof(N5B)=Sof(O4B)=1-FVAR(5)
 Sof(N5A)=Sof(O4A)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C5(H5), C29(H29), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C37(H37A,H37B), C39(H39A,H39B), C6(H6A,H6B),
 C4(H4A,H4B), C28(H28A,H28B), C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C56(H56), C22(H22), C23(H23), C46(H46), C20(H20), C43(H43),
 C47(H47), C24(H24), C51(H51), C44(H44), C61(H61), C45(H45)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C9(H9A,H9B,
 H9C), C2(H2A,H2B,H2C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C3(H3A,H3B,H3C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.28829(2) 0.38518(2) 0.37717(2) 0.02012(7) Uani 1 1 d . . . . .
P2 P 0.32061(7) 0.33658(2) 0.54720(4) 0.02138(18) Uani 1 1 d . . . . .
P1 P 0.33449(6) 0.39958(2) 0.19753(4) 0.01937(18) Uani 1 1 d . . . . .
F2 F 0.17859(16) 0.23865(6) 0.32326(10) 0.0372(5) Uani 1 1 d . . . . .
O9 O 0.10549(17) 0.36937(7) 0.39465(12) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.32143(16) 0.38529(6) 0.26733(10) 0.0205(5) Uani 1 1 d . . . . .
O5 O -0.0723(2) 0.18161(7) 0.55516(12) 0.0343(6) Uani 1 1 d . . . . .
F8 F -0.10203(17) 0.33511(7) 0.40141(15) 0.0654(8) Uani 1 1 d . . . . .
C49 C 0.6304(3) 0.31850(11) 0.37483(17) 0.0373(9) Uani 1 1 d D U . . .
O10 O 0.16876(19) 0.43871(7) 0.32235(11) 0.0309(6) Uani 1 1 d . . . . .
F3 F 0.3022(2) 0.23321(8) 0.25571(11) 0.0635(8) Uani 1 1 d . . . . .
F1 F 0.3291(2) 0.20937(7) 0.35604(15) 0.0673(8) Uani 1 1 d . . . . .
F4A F 0.6679(2) 0.28077(9) 0.35744(17) 0.0685(10) Uani 0.903(3) 1 d D U P A 1
O7 O 0.26592(17) 0.31290(6) 0.34498(10) 0.0220(5) Uani 1 1 d . . . . .
O2 O -0.1085(2) 0.28624(8) 0.09773(14) 0.0460(7) Uani 1 1 d . . . . .
O11 O 0.40314(19) 0.44485(7) 0.37559(12) 0.0312(6) Uani 1 1 d . . . . .
O12 O 0.24315(19) 0.43395(7) 0.46388(11) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.46887(17) 0.35766(7) 0.37839(11) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.2109(2) 0.53278(9) 0.02832(14) 0.0362(8) Uani 1 1 d . . . . .
F13A F 0.186(2) 0.4671(6) 0.5741(8) 0.070(2) Uani 0.203(19) 1 d D U P B 1
O1 O 0.1948(2) 0.56053(8) -0.01849(13) 0.0491(7) Uani 1 1 d . . . . .
F5A F 0.67377(19) 0.34582(11) 0.33663(17) 0.0724(11) Uani 0.903(3) 1 d D U P A 1
N6 N 0.0114(2) 0.20617(8) 0.55706(13) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.2618(2) 0.44263(8) 0.18485(13) 0.0223(6) Uani 1 1 d D . . . .
F10A F -0.0701(12) 0.489(2) 0.302(3) 0.0872(13) Uani 0.052(7) 1 d D U P C 1
F14A F 0.0914(10) 0.5072(7) 0.4981(12) 0.0487(11) Uani 0.203(19) 1 d D U P B 1
F7 F -0.0269(2) 0.35757(8) 0.49517(14) 0.0678(8) Uani 1 1 d . . . . .
F11A F 0.047(5) 0.500(2) 0.2309(9) 0.0686(10) Uani 0.052(7) 1 d D U P C 1
F9 F -0.15293(18) 0.39400(7) 0.44204(15) 0.0645(8) Uani 1 1 d . . . . .
F12A F 0.077(5) 0.5230(10) 0.331(2) 0.0700(11) Uani 0.052(7) 1 d D U P C 1
C14 C 0.1756(3) 0.35530(10) 0.12537(16) 0.0226(7) Uani 1 1 d . . . . .
H14 H 0.1315 0.3811 0.1135 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1308(3) 0.33435(12) 0.18546(18) 0.0347(9) Uani 1 1 d . . . . .
H15A H 0.1439 0.3530 0.2249 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1712 0.3078 0.1956 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6551(3) 0.42700(12) 0.2334(2) 0.0394(9) Uani 1 1 d . . . . .
H21 H 0.7037 0.4336 0.2716 0.047 Uiso 1 1 calc R U . . .
C56 C -0.0010(3) 0.43058(10) 0.36951(18) 0.0320(8) Uani 1 1 d . . . . .
H56 H -0.0679 0.4442 0.3765 0.038 Uiso 1 1 calc R U . . .
C55 C 0.0213(3) 0.39113(10) 0.39715(18) 0.0289(8) Uani 1 1 d . . . . .
C40 C 0.0288(3) 0.23399(10) 0.61696(16) 0.0285(8) Uani 1 1 d . . . . .
N2 N -0.0136(2) 0.30343(9) 0.10802(15) 0.0331(7) Uani 1 1 d . . . . .
C54 C -0.0663(3) 0.36974(12) 0.4352(3) 0.0462(11) Uani 1 1 d . . . . .
C13 C 0.1616(3) 0.32513(12) 0.06745(18) 0.0362(9) Uani 1 1 d . . . . .
H13A H 0.2042 0.2993 0.0794 0.043 Uiso 1 1 calc R U . . .
H13B H 0.1925 0.3380 0.0283 0.043 Uiso 1 1 calc R U . . .
N4 N 0.2910(2) 0.36738(8) 0.13780(13) 0.0230(6) Uani 1 1 d D . . . .
H4 H 0.337(2) 0.3506(9) 0.1237(17) 0.030(10) Uiso 1 1 d D . . . .
C37 C 0.1645(3) 0.23769(10) 0.50109(16) 0.0275(8) Uani 1 1 d . . . . .
H37A H 0.2222 0.2166 0.5135 0.033 Uiso 1 1 calc R U . . .
H37B H 0.1803 0.2502 0.4578 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2852(3) 0.24121(10) 0.31913(17) 0.0310(8) Uani 1 1 d . . . . .
C18 C -0.0222(3) 0.29401(14) 0.2288(2) 0.0536(11) Uani 1 1 d . . . . .
H18A H -0.1013 0.2891 0.2239 0.080 Uiso 1 1 calc R U . . .
H18B H -0.0010 0.3061 0.2731 0.080 Uiso 1 1 calc R U . . .
H18C H 0.0162 0.2673 0.2243 0.080 Uiso 1 1 calc R U . . .
F15A F 0.2486(19) 0.5265(6) 0.5450(13) 0.0712(15) Uani 0.203(19) 1 d D U P B 1
C35 C -0.0304(3) 0.24051(12) 0.44789(18) 0.0381(9) Uani 1 1 d . . . . .
H35A H -0.0382 0.2683 0.4682 0.057 Uiso 1 1 calc R U . . .
H35B H -0.1008 0.2258 0.4452 0.057 Uiso 1 1 calc R U . . .
H35C H -0.0069 0.2438 0.4027 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1429(3) 0.25282(10) 0.61983(16) 0.0266(8) Uani 1 1 d . . . . .
H39A H 0.1968 0.2305 0.6333 0.032 Uiso 1 1 calc R U . . .
H39B H 0.1494 0.2748 0.6550 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2038(3) 0.45940(11) 0.06564(16) 0.0325(8) Uani 1 1 d . . . . .
H6A H 0.1259 0.4599 0.0748 0.039 Uiso 1 1 calc R U . . .
H6B H 0.2222 0.4302 0.0537 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0083(3) 0.32466(11) 0.17409(19) 0.0363(9) Uani 1 1 d . . . . .
C62 C 0.2603(3) 0.47208(11) 0.47288(17) 0.0332(8) Uani 1 1 d . . . . .
F10B F -0.0491(3) 0.50930(12) 0.31842(19) 0.0872(13) Uani 0.948(7) 1 d D U P C 2
N5A N 0.184(2) 0.3995(13) 0.7851(16) 0.054(3) Uani 0.28(4) 1 d D U P D 1
C36 C 0.0716(3) 0.17228(11) 0.45826(19) 0.0415(10) Uani 1 1 d . . . . .
H36A H 0.1033 0.1764 0.4156 0.062 Uiso 1 1 calc R U . . .
H36B H 0.0009 0.1580 0.4501 0.062 Uiso 1 1 calc R U . . .
H36C H 0.1211 0.1551 0.4881 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6929(3) 0.42668(11) 0.1702(2) 0.0379(9) Uani 1 1 d . . . . .
H22 H 0.7670 0.4334 0.1650 0.045 Uiso 1 1 calc R U . . .
C59 C 0.4777(3) 0.51255(11) 0.3661(2) 0.0536(12) Uani 1 1 d D U . . .
C23 C 0.6225(3) 0.41662(11) 0.1153(2) 0.0359(9) Uani 1 1 d . . . . .
H23 H 0.6491 0.4156 0.0722 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2414(3) 0.51571(10) 0.14874(18) 0.0321(8) Uani 1 1 d . . . . .
H4A H 0.2855 0.5239 0.1906 0.039 Uiso 1 1 calc R U . . .
H4B H 0.1636 0.5155 0.1580 0.039 Uiso 1 1 calc R U . . .
F6A F 0.67058(19) 0.32360(10) 0.43737(12) 0.0541(8) Uani 0.903(3) 1 d D U P A 1
C5 C 0.2738(3) 0.47188(9) 0.12902(16) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.3522 0.4723 0.1193 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6432(3) 0.36443(15) 0.5800(2) 0.0534(11) Uani 1 1 d . . . . .
H46 H 0.6955 0.3798 0.5577 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3296(3) 0.48037(12) -0.02146(19) 0.0463(11) Uani 1 1 d . . . . .
H9A H 0.3324 0.4515 -0.0383 0.070 Uiso 1 1 calc R U . . .
H9B H 0.3882 0.4845 0.0146 0.070 Uiso 1 1 calc R U . . .
H9C H 0.3392 0.5002 -0.0580 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3795(4) 0.55893(12) 0.0924(2) 0.0509(11) Uani 1 1 d . . . . .
H2A H 0.4069 0.5730 0.1341 0.076 Uiso 1 1 calc R U . . .
H2B H 0.3887 0.5776 0.0543 0.076 Uiso 1 1 calc R U . . .
H2C H 0.4206 0.5329 0.0873 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2348(3) 0.36796(10) 0.65805(16) 0.0263(7) Uani 1 1 d . . . . .
H29 H 0.2699 0.3416 0.6770 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0550(3) 0.21491(10) 0.49092(16) 0.0284(8) Uani 1 1 d . . . . .
C26 C -0.0032(4) 0.37914(14) 0.7690(3) 0.0681(15) Uani 1 1 d . . . . .
H26A H -0.0140 0.4091 0.7593 0.102 Uiso 1 1 calc R U . . .
H26B H -0.0107 0.3740 0.8166 0.102 Uiso 1 1 calc R U . . .
H26C H -0.0580 0.3627 0.7416 0.102 Uiso 1 1 calc R U . . .
C25 C 0.1104(3) 0.36616(11) 0.75278(18) 0.0408(10) Uani 1 1 d D . . . .
C20 C 0.5466(3) 0.41773(10) 0.24099(18) 0.0291(8) Uani 1 1 d . . . . .
H20 H 0.5212 0.4177 0.2844 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1182(3) 0.36949(11) 0.67696(17) 0.0321(8) Uani 1 1 d . . . . .
H28A H 0.0763 0.3461 0.6543 0.039 Uiso 1 1 calc R U . . .
H28B H 0.0841 0.3962 0.6606 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4924(3) 0.31918(13) 0.6444(2) 0.0475(11) Uani 1 1 d . . . . .
H43 H 0.4411 0.3033 0.6668 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2575(3) 0.54854(11) 0.09452(19) 0.0376(9) Uani 1 1 d . . . . .
C7 C 0.2187(3) 0.48812(11) 0.00574(18) 0.0359(9) Uani 1 1 d . . . . .
C27 C 0.1322(4) 0.32140(11) 0.77900(19) 0.0449(10) Uani 1 1 d . . . . .
H27A H 0.1350 0.3214 0.8281 0.067 Uiso 1 1 calc R U . . .
H27B H 0.2022 0.3114 0.7651 0.067 Uiso 1 1 calc R U . . .
H27C H 0.0733 0.3028 0.7607 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2962(3) 0.40549(12) 0.69014(18) 0.0425(10) Uani 1 1 d . . . . .
H30A H 0.3719 0.4053 0.6769 0.051 Uiso 1 1 calc R U . . .
H30B H 0.2607 0.4317 0.6725 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5363(3) 0.36153(11) 0.55160(19) 0.0346(8) Uani 1 1 d . . . . .
H47 H 0.5153 0.3751 0.5102 0.041 Uiso 1 1 calc R U . . .
C57 C 0.0734(3) 0.45043(11) 0.33183(17) 0.0325(8) Uani 1 1 d . . . . .
C11 C -0.0188(4) 0.34802(16) 0.0074(3) 0.0696(15) Uani 1 1 d . . . . .
H11A H -0.0962 0.3404 -0.0011 0.104 Uiso 1 1 calc R U . . .
H11B H 0.0127 0.3520 -0.0354 0.104 Uiso 1 1 calc R U . . .
H11C H -0.0121 0.3742 0.0333 0.104 Uiso 1 1 calc R U . . .
C52 C 0.3337(3) 0.28404(10) 0.34137(15) 0.0225(7) Uani 1 1 d . . . . .
C24 C 0.5136(3) 0.40791(10) 0.12174(17) 0.0291(8) Uani 1 1 d . . . . .
H24 H 0.4654 0.4016 0.0832 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0406(4) 0.27273(16) 0.0053(2) 0.0674(14) Uani 1 1 d . . . . .
H12A H 0.0737 0.2497 0.0326 0.101 Uiso 1 1 calc R U . . .
H12B H 0.0821 0.2772 -0.0337 0.101 Uiso 1 1 calc R U . . .
H12C H -0.0352 0.2655 -0.0100 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4750(3) 0.40847(9) 0.18524(16) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.0426(3) 0.31270(12) 0.04707(19) 0.0407(9) Uani 1 1 d . . . . .
C17 C -0.0621(3) 0.36405(13) 0.1758(3) 0.0568(13) Uani 1 1 d . . . . .
H17A H -0.0386 0.3847 0.1437 0.085 Uiso 1 1 calc R U . . .
H17B H -0.0541 0.3761 0.2210 0.085 Uiso 1 1 calc R U . . .
H17C H -0.1389 0.3567 0.1638 0.085 Uiso 1 1 calc R U . . .
F16A F 0.5788(8) 0.5000(8) 0.3650(14) 0.0624(13) Uani 0.227(13) 1 d D U P E 1
C63 C 0.1882(3) 0.49326(11) 0.52228(18) 0.0465(10) Uani 1 1 d D U . . .
C50 C 0.5045(3) 0.32150(11) 0.36826(15) 0.0255(8) Uani 1 1 d . . . . .
C8 C 0.1277(4) 0.47969(14) -0.0501(2) 0.0530(11) Uani 1 1 d . . . . .
H8A H 0.1360 0.4988 -0.0877 0.080 Uiso 1 1 calc R U . . .
H8B H 0.0565 0.4844 -0.0329 0.080 Uiso 1 1 calc R U . . .
H8C H 0.1325 0.4505 -0.0653 0.080 Uiso 1 1 calc R U . . .
O4A O 0.148(3) 0.4057(9) 0.8441(12) 0.064(3) Uani 0.28(4) 1 d D U P D 1
C41 C -0.0608(3) 0.26749(11) 0.61316(19) 0.0378(9) Uani 1 1 d . . . . .
H41A H -0.0567 0.2832 0.6554 0.057 Uiso 1 1 calc R U . . .
H41B H -0.1325 0.2539 0.6056 0.057 Uiso 1 1 calc R U . . .
H41C H -0.0506 0.2868 0.5761 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1721(3) 0.27220(10) 0.55394(16) 0.0234(7) Uani 1 1 d . . . . .
H38 H 0.1194 0.2953 0.5401 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4468(3) 0.28508(10) 0.35239(16) 0.0273(8) Uani 1 1 d . . . . .
H51 H 0.4863 0.2596 0.3489 0.033 Uiso 1 1 calc R U . . .
C60 C 0.3998(3) 0.48173(11) 0.39681(19) 0.0376(9) Uani 1 1 d . . . . .
C42 C 0.0215(3) 0.20696(12) 0.67973(17) 0.0399(10) Uani 1 1 d . . . . .
H42A H 0.0695 0.1825 0.6778 0.060 Uiso 1 1 calc R U . . .
H42B H -0.0541 0.1975 0.6818 0.060 Uiso 1 1 calc R U . . .
H42C H 0.0443 0.2237 0.7197 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1952(4) 0.58842(12) 0.1099(2) 0.0512(12) Uani 1 1 d . . . . .
H3A H 0.1169 0.5822 0.1082 0.077 Uiso 1 1 calc R U . . .
H3B H 0.2077 0.6101 0.0765 0.077 Uiso 1 1 calc R U . . .
H3C H 0.2211 0.5986 0.1547 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5991(4) 0.32264(17) 0.6723(3) 0.0706(15) Uani 1 1 d . . . . .
H44 H 0.6208 0.3093 0.7139 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3001(4) 0.40587(15) 0.7663(2) 0.0610(14) Uani 1 1 d D . . . .
C61 C 0.3337(3) 0.49783(11) 0.4436(2) 0.0451(10) Uani 1 1 d . . . . .
H61 H 0.3389 0.5267 0.4555 0.054 Uiso 1 1 calc R U . . .
C45 C 0.6739(4) 0.34530(17) 0.6400(3) 0.0687(14) Uani 1 1 d . . . . .
H45 H 0.7472 0.3477 0.6594 0.082 Uiso 1 1 calc R U . . .
F17A F 0.4361(19) 0.5132(7) 0.3019(6) 0.101(2) Uani 0.227(13) 1 d D U P E 1
C32 C 0.3295(6) 0.45053(17) 0.7915(2) 0.093(2) Uani 1 1 d . . . . .
H32A H 0.3984 0.4593 0.7746 0.139 Uiso 1 1 calc R U . . .
H32B H 0.3374 0.4507 0.8406 0.139 Uiso 1 1 calc R U . . .
H32C H 0.2712 0.4701 0.7752 0.139 Uiso 1 1 calc R U . . .
C33 C 0.3833(5) 0.37402(19) 0.7975(2) 0.0829(18) Uani 1 1 d . . . . .
H33A H 0.3667 0.3461 0.7786 0.124 Uiso 1 1 calc R U . . .
H33B H 0.3795 0.3732 0.8462 0.124 Uiso 1 1 calc R U . . .
H33C H 0.4571 0.3824 0.7878 0.124 Uiso 1 1 calc R U . . .
C48 C 0.4597(3) 0.33871(10) 0.58381(17) 0.0300(8) Uani 1 1 d . . . . .
O6 O 0.31649(17) 0.35007(7) 0.47600(10) 0.0247(5) Uani 1 1 d . . . . .
N8 N 0.2835(2) 0.28917(8) 0.56339(14) 0.0250(6) Uani 1 1 d D . . . .
H8 H 0.334(2) 0.2709(10) 0.5701(19) 0.042(11) Uiso 1 1 d D . . . .
N7 N 0.2394(2) 0.36746(8) 0.58488(13) 0.0223(6) Uani 1 1 d D . . . .
H3 H 0.242(3) 0.4532(10) 0.2200(12) 0.027(10) Uiso 1 1 d D . . . .
H7 H 0.223(3) 0.3909(7) 0.5660(16) 0.029(10) Uiso 1 1 d D . . . .
F4B F 0.6654(18) 0.3569(4) 0.3929(13) 0.0685(10) Uani 0.097(3) 1 d D U P A 2
F5B F 0.6717(19) 0.3090(8) 0.3188(7) 0.0724(11) Uani 0.097(3) 1 d D U P A 2
F6B F 0.6705(18) 0.2926(6) 0.4217(9) 0.0541(8) Uani 0.097(3) 1 d D U P A 2
F18A F 0.4693(17) 0.5517(3) 0.3865(11) 0.078(2) Uani 0.227(13) 1 d D U P E 1
F16B F 0.5650(3) 0.49328(19) 0.3469(4) 0.0624(13) Uani 0.773(13) 1 d D U P E 2
F17B F 0.4301(5) 0.5323(3) 0.3140(3) 0.101(2) Uani 0.773(13) 1 d D U P E 2
F18B F 0.5206(6) 0.54147(16) 0.4113(3) 0.078(2) Uani 0.773(13) 1 d D U P E 2
F13B F 0.1322(8) 0.46565(12) 0.5561(4) 0.070(2) Uani 0.797(19) 1 d D U P B 2
F14B F 0.1124(4) 0.51645(19) 0.4870(3) 0.0487(11) Uani 0.797(19) 1 d D U P B 2
F15B F 0.2419(5) 0.5194(2) 0.5661(4) 0.0712(15) Uani 0.797(19) 1 d D U P B 2
F11B F 0.0091(3) 0.48213(12) 0.23011(13) 0.0686(10) Uani 0.948(7) 1 d D U P C 2
F12B F 0.1168(3) 0.51877(8) 0.29614(19) 0.0700(11) Uani 0.948(7) 1 d D U P C 2
C58 C 0.0366(3) 0.49076(13) 0.29462(19) 0.0530(12) Uani 1 1 d D U . . .
N5B N 0.1939(9) 0.3936(5) 0.7898(6) 0.054(3) Uani 0.72(4) 1 d D U P D 2
O4B O 0.1924(16) 0.3976(4) 0.8541(5) 0.064(3) Uani 0.72(4) 1 d D U P D 2
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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
O9 Tb1 O10 70.96(7) . . ?
O9 Tb1 O7 75.41(7) . . ?
O9 Tb1 O11 138.58(7) . . ?
O9 Tb1 O12 75.37(8) . . ?
O9 Tb1 O8 144.92(7) . . ?
O3 Tb1 O9 113.63(8) . . ?
O3 Tb1 O10 73.56(7) . . ?
O3 Tb1 O7 76.54(7) . . ?
O3 Tb1 O11 80.00(7) . . ?
O3 Tb1 O12 139.77(7) . . ?
O3 Tb1 O8 76.23(7) . . ?
O7 Tb1 O10 119.85(8) . . ?
O7 Tb1 O12 140.93(7) . . ?
O11 Tb1 O10 76.71(8) . . ?
O11 Tb1 O7 145.03(7) . . ?
O11 Tb1 O12 70.92(7) . . ?
O11 Tb1 O8 74.87(7) . . ?
O12 Tb1 O10 73.14(7) . . ?
O8 Tb1 O10 141.41(7) . . ?
O8 Tb1 O7 74.60(7) . . ?
O8 Tb1 O12 119.99(8) . . ?
O6 Tb1 O9 80.64(8) . . ?
O6 Tb1 O3 144.85(7) . . ?
O6 Tb1 O10 140.53(7) . . ?
O6 Tb1 O7 76.58(7) . . ?
O6 Tb1 O11 111.21(8) . . ?
O6 Tb1 O12 73.56(7) . . ?
O6 Tb1 O8 75.09(7) . . ?
O6 P2 C48 109.19(14) . . ?
O6 P2 N8 118.45(14) . . ?
O6 P2 N7 107.54(13) . . ?
N8 P2 C48 103.20(15) . . ?
N8 P2 N7 105.81(14) . . ?
N7 P2 C48 112.73(15) . . ?
O3 P1 N3 107.18(12) . . ?
O3 P1 N4 116.19(13) . . ?
O3 P1 C19 111.38(14) . . ?
N3 P1 C19 111.43(14) . . ?
N4 P1 N3 105.86(14) . . ?
N4 P1 C19 104.72(14) . . ?
C55 O9 Tb1 133.7(2) . . ?
P1 O3 Tb1 161.97(12) . . ?
F4A C49 C50 113.4(3) . . ?
F5A C49 F4A 106.0(3) . . ?
F5A C49 F6A 109.9(3) . . ?
F5A C49 C50 111.6(3) . . ?
F6A C49 F4A 104.5(3) . . ?
F6A C49 C50 111.1(3) . . ?
F4B C49 C50 105.2(10) . . ?
F5B C49 C50 113.9(11) . . ?
F5B C49 F4B 107.7(11) . . ?
F5B C49 F6B 108.6(11) . . ?
F6B C49 C50 114.1(10) . . ?
F6B C49 F4B 106.9(11) . . ?
C57 O10 Tb1 131.9(2) . . ?
C52 O7 Tb1 131.4(2) . . ?
C60 O11 Tb1 135.2(2) . . ?
C62 O12 Tb1 132.9(2) . . ?
C50 O8 Tb1 132.4(2) . . ?
O1 N1 C1 116.1(3) . . ?
O1 N1 C7 116.1(3) . . ?
C1 N1 C7 124.1(3) . . ?
O5 N6 C40 116.0(2) . . ?
O5 N6 C34 115.8(3) . . ?
C40 N6 C34 124.4(2) . . ?
P1 N3 H3 114(2) . . ?
C5 N3 P1 123.6(2) . . ?
C5 N3 H3 116(2) . . ?
C15 C14 H14 108.6 . . ?
C13 C14 H14 108.6 . . ?
C13 C14 C15 107.9(3) . . ?
N4 C14 H14 108.6 . . ?
N4 C14 C15 113.2(3) . . ?
N4 C14 C13 109.8(3) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 113.0(3) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
O9 C55 C56 128.2(3) . . ?
O9 C55 C54 113.3(3) . . ?
C56 C55 C54 118.5(3) . . ?
N6 C40 C39 109.2(2) . . ?
N6 C40 C41 108.9(3) . . ?
N6 C40 C42 108.3(3) . . ?
C39 C40 C41 112.6(3) . . ?
C39 C40 C42 108.2(3) . . ?
C41 C40 C42 109.6(3) . . ?
O2 N2 C16 115.0(3) . . ?
O2 N2 C10 115.8(3) . . ?
C10 N2 C16 125.5(3) . . ?
F8 C54 C55 109.0(3) . . ?
F7 C54 F8 107.2(3) . . ?
F7 C54 F9 107.9(4) . . ?
F7 C54 C55 111.7(3) . . ?
F9 C54 F8 107.4(3) . . ?
F9 C54 C55 113.5(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C14 C13 C10 114.2(3) . . ?
H13A C13 H13B 107.6 . . ?
C10 C13 H13A 108.7 . . ?
C10 C13 H13B 108.7 . . ?
P1 N4 H4 118(2) . . ?
C14 N4 P1 122.4(2) . . ?
C14 N4 H4 116(2) . . ?
H37A C37 H37B 107.4 . . ?
C34 C37 H37A 108.4 . . ?
C34 C37 H37B 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C38 C37 C34 115.6(3) . . ?
F2 C53 F3 106.9(3) . . ?
F2 C53 F1 105.7(3) . . ?
F2 C53 C52 113.4(3) . . ?
F3 C53 F1 107.0(3) . . ?
F3 C53 C52 110.8(3) . . ?
F1 C53 C52 112.6(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C40 C39 C38 114.5(3) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.6(3) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C15 C16 C18 108.7(3) . . ?
N2 C16 C15 108.6(3) . . ?
N2 C16 C18 108.1(3) . . ?
N2 C16 C17 109.6(3) . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 C18 109.2(3) . . ?
O12 C62 C63 114.8(3) . . ?
O12 C62 C61 128.6(3) . . ?
C61 C62 C63 116.6(3) . . ?
C25 N5A C31 122.0(15) . . ?
O4A N5A C25 104.7(18) . . ?
O4A N5A C31 127(2) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
F16A C59 C60 116.1(14) . . ?
F16A C59 F17A 105.6(11) . . ?
F16A C59 F18A 113.3(10) . . ?
F17A C59 C60 101.4(11) . . ?
F18A C59 C60 114.1(9) . . ?
F18A C59 F17A 104.4(9) . . ?
F16B C59 C60 111.8(4) . . ?
F16B C59 F18B 103.4(4) . . ?
F17B C59 C60 112.1(4) . . ?
F17B C59 F16B 107.8(5) . . ?
F17B C59 F18B 108.9(4) . . ?
F18B C59 C60 112.4(4) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C5 C4 C1 112.9(3) . . ?
C1 C4 H4A 109.0 . . ?
C1 C4 H4B 109.0 . . ?
N3 C5 C6 112.5(3) . . ?
N3 C5 C4 109.7(3) . . ?
N3 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C4 C5 C6 108.5(3) . . ?
C4 C5 H5 108.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C28 C29 H29 108.4 . . ?
C28 C29 C30 108.2(3) . . ?
C30 C29 H29 108.4 . . ?
N7 C29 H29 108.4 . . ?
N7 C29 C28 111.8(3) . . ?
N7 C29 C30 111.5(3) . . ?
N6 C34 C37 110.6(3) . . ?
N6 C34 C35 108.3(3) . . ?
N6 C34 C36 106.6(3) . . ?
C37 C34 C35 111.9(3) . . ?
C37 C34 C36 109.2(3) . . ?
C36 C34 C35 110.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N5A C25 C26 104.2(12) . . ?
N5A C25 C28 106.8(13) . . ?
N5A C25 C27 115(2) . . ?
C26 C25 C28 109.6(4) . . ?
C26 C25 C27 108.3(3) . . ?
C27 C25 C28 112.3(3) . . ?
N5B C25 C26 109.8(6) . . ?
N5B C25 C28 110.5(6) . . ?
N5B C25 C27 106.3(9) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C29 C28 C25 113.0(3) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C25 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C48 120.4(4) . . ?
C48 C43 H43 119.8 . . ?
N1 C1 C4 109.9(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 C3 107.5(3) . . ?
C4 C1 C2 110.8(3) . . ?
C3 C1 C4 108.9(3) . . ?
C3 C1 C2 109.5(3) . . ?
N1 C7 C6 108.3(3) . . ?
N1 C7 C9 110.1(3) . . ?
N1 C7 C8 108.9(3) . . ?
C9 C7 C6 110.9(3) . . ?
C8 C7 C6 109.6(3) . . ?
C8 C7 C9 109.0(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.5(3) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
O10 C57 C56 127.9(3) . . ?
O10 C57 C58 114.3(3) . . ?
C56 C57 C58 117.8(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
O7 C52 C53 115.2(3) . . ?
O7 C52 C51 129.7(3) . . ?
C51 C52 C53 115.1(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C19 119.6(3) . . ?
C19 C24 H24 120.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C20 C19 P1 118.1(2) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 P1 122.4(3) . . ?
N2 C10 C13 109.6(3) . . ?
N2 C10 C11 109.1(3) . . ?
N2 C10 C12 107.5(3) . . ?
C13 C10 C11 111.2(3) . . ?
C12 C10 C13 109.2(3) . . ?
C12 C10 C11 110.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F13A C63 F15A 105.9(10) . . ?
F13A C63 C62 106.3(10) . . ?
F14A C63 F13A 114.6(10) . . ?
F14A C63 F15A 108.1(11) . . ?
F14A C63 C62 117.6(12) . . ?
F15A C63 C62 103.3(12) . . ?
F13B C63 C62 113.0(3) . . ?
F13B C63 F14B 105.3(3) . . ?
F13B C63 F15B 108.7(4) . . ?
F14B C63 C62 108.3(4) . . ?
F15B C63 C62 114.5(4) . . ?
F15B C63 F14B 106.4(4) . . ?
O8 C50 C49 113.9(3) . . ?
O8 C50 C51 128.8(3) . . ?
C51 C50 C49 117.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 C39 107.8(3) . . ?
C37 C38 H38 109.8 . . ?
C39 C38 H38 109.8 . . ?
N8 C38 C37 110.6(2) . . ?
N8 C38 C39 109.0(3) . . ?
N8 C38 H38 109.8 . . ?
C52 C51 H51 118.6 . . ?
C50 C51 C52 122.9(3) . . ?
C50 C51 H51 118.6 . . ?
O11 C60 C59 114.9(3) . . ?
O11 C60 C61 127.8(3) . . ?
C61 C60 C59 117.2(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
N5A C31 C30 107.6(13) . . ?
N5A C31 C32 103.8(12) . . ?
N5A C31 C33 115(2) . . ?
C30 C31 C32 108.7(4) . . ?
C30 C31 C33 111.3(4) . . ?
C33 C31 C32 110.4(5) . . ?
N5B C31 C30 111.6(6) . . ?
N5B C31 C32 109.0(6) . . ?
N5B C31 C33 105.7(9) . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C48 P2 121.9(3) . . ?
C43 C48 C47 118.9(3) . . ?
C47 C48 P2 119.2(3) . . ?
P2 O6 Tb1 165.38(14) . . ?
P2 N8 H8 117(3) . . ?
C38 N8 P2 126.4(2) . . ?
C38 N8 H8 115(3) . . ?
P2 N7 H7 117(2) . . ?
C29 N7 P2 123.2(2) . . ?
C29 N7 H7 114(2) . . ?
F10A C58 C57 100(3) . . ?
F11A C58 F10A 106.9(19) . . ?
F11A C58 F12A 107.5(19) . . ?
F11A C58 C57 127(3) . . ?
F12A C58 F10A 106.8(19) . . ?
F12A C58 C57 107(2) . . ?
F10B C58 C57 113.8(3) . . ?
F10B C58 F11B 107.4(4) . . ?
F11B C58 C57 109.7(3) . . ?
F12B C58 F10B 107.7(4) . . ?
F12B C58 C57 111.5(3) . . ?
F12B C58 F11B 106.4(3) . . ?
C31 N5B C25 125.6(6) . . ?
O4B N5B C25 118.7(9) . . ?
O4B N5B C31 112.6(9) . . ?
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 O9 2.357(2) . ?
Tb1 O3 2.273(2) . ?
Tb1 O10 2.441(2) . ?
Tb1 O7 2.395(2) . ?
Tb1 O11 2.365(2) . ?
Tb1 O12 2.429(2) . ?
Tb1 O8 2.381(2) . ?
Tb1 O6 2.271(2) . ?
P2 C48 1.797(4) . ?
P2 O6 1.485(2) . ?
P2 N8 1.615(3) . ?
P2 N7 1.632(3) . ?
P1 O3 1.492(2) . ?
P1 N3 1.640(3) . ?
P1 N4 1.627(3) . ?
P1 C19 1.787(3) . ?
F2 C53 1.321(4) . ?
O9 C55 1.249(4) . ?
O5 N6 1.288(3) . ?
F8 C54 1.344(5) . ?
C49 F4A 1.342(4) . ?
C49 F5A 1.302(4) . ?
C49 F6A 1.313(4) . ?
C49 C50 1.542(5) . ?
C49 F4B 1.333(8) . ?
C49 F5B 1.308(8) . ?
C49 F6B 1.310(8) . ?
O10 C57 1.260(4) . ?
F3 C53 1.330(4) . ?
F1 C53 1.337(4) . ?
O7 C52 1.245(4) . ?
O2 N2 1.286(4) . ?
O11 C60 1.248(4) . ?
O12 C62 1.240(4) . ?
O8 C50 1.253(4) . ?
N1 O1 1.289(3) . ?
N1 C1 1.482(5) . ?
N1 C7 1.495(5) . ?
F13A C63 1.330(8) . ?
N6 C40 1.490(4) . ?
N6 C34 1.499(4) . ?
N3 C5 1.471(4) . ?
N3 H3 0.837(18) . ?
F10A C58 1.330(9) . ?
F14A C63 1.319(8) . ?
F7 C54 1.312(5) . ?
F11A C58 1.326(9) . ?
F9 C54 1.331(4) . ?
F12A C58 1.329(9) . ?
C14 H14 1.0000 . ?
C14 C15 1.521(5) . ?
C14 C13 1.503(4) . ?
C14 N4 1.467(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C20 1.387(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(5) . ?
C56 C57 1.388(5) . ?
C55 C54 1.532(5) . ?
C40 C39 1.519(5) . ?
C40 C41 1.527(5) . ?
C40 C42 1.532(5) . ?
N2 C16 1.488(5) . ?
N2 C10 1.485(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C10 1.532(5) . ?
N4 H4 0.842(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C34 1.524(5) . ?
C37 C38 1.521(4) . ?
C53 C52 1.536(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.538(5) . ?
F15A C63 1.345(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.530(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.528(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.519(5) . ?
C6 C7 1.531(5) . ?
C16 C17 1.523(5) . ?
C62 C63 1.541(5) . ?
C62 C61 1.387(5) . ?
F10B C58 1.331(4) . ?
N5A C25 1.501(15) . ?
N5A O4A 1.314(15) . ?
N5A C31 1.520(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.526(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C59 F16A 1.306(8) . ?
C59 C60 1.536(5) . ?
C59 F17A 1.339(8) . ?
C59 F18A 1.315(7) . ?
C59 F16B 1.322(5) . ?
C59 F17B 1.308(5) . ?
C59 F18B 1.362(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(4) . ?
C4 C1 1.532(5) . ?
C5 H5 1.0000 . ?
C46 H46 0.9500 . ?
C46 C47 1.385(5) . ?
C46 C45 1.368(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.531(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.538(6) . ?
C29 H29 1.0000 . ?
C29 C28 1.515(5) . ?
C29 C30 1.521(5) . ?
C29 N7 1.472(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.517(6) . ?
C25 C28 1.534(5) . ?
C25 C27 1.531(5) . ?
C25 N5B 1.491(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.381(6) . ?
C43 C48 1.389(5) . ?
C1 C3 1.526(5) . ?
C7 C8 1.530(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(5) . ?
C57 C58 1.530(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.533(6) . ?
C52 C51 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C19 1.397(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.520(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C63 F13B 1.337(5) . ?
C63 F14B 1.338(4) . ?
C63 F15B 1.337(5) . ?
C50 C51 1.379(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38 1.0000 . ?
C38 N8 1.466(4) . ?
C51 H51 0.9500 . ?
C60 C61 1.391(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(7) . ?
C31 C32 1.538(6) . ?
C31 C33 1.531(8) . ?
C31 N5B 1.479(8) . ?
C61 H61 0.9500 . ?
C45 H45 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N8 H8 0.848(18) . ?
N7 H7 0.851(18) . ?
F11B C58 1.334(4) . ?
F12B C58 1.325(4) . ?
N5B O4B 1.296(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O5 0.842(18) 2.11(2) 2.913(3) 159(3) 4_665
N8 H8 O2 0.848(18) 2.01(2) 2.794(4) 154(4) 4_666
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 O9 C55 C56 22.9(6) . . . . ?
Tb1 O9 C55 C54 -158.1(3) . . . . ?
Tb1 O10 C57 C56 -12.9(6) . . . . ?
Tb1 O10 C57 C58 169.3(2) . . . . ?
Tb1 O7 C52 C53 179.13(19) . . . . ?
Tb1 O7 C52 C51 -3.1(5) . . . . ?
Tb1 O11 C60 C59 -163.1(2) . . . . ?
Tb1 O11 C60 C61 15.9(6) . . . . ?
Tb1 O12 C62 C63 162.3(2) . . . . ?
Tb1 O12 C62 C61 -16.3(6) . . . . ?
Tb1 O8 C50 C49 -179.80(18) . . . . ?
Tb1 O8 C50 C51 0.2(5) . . . . ?
P1 N3 C5 C6 86.9(3) . . . . ?
P1 N3 C5 C4 -152.3(3) . . . . ?
F2 C53 C52 O7 -15.9(4) . . . . ?
F2 C53 C52 C51 166.0(3) . . . . ?
O9 C55 C54 F8 -64.9(4) . . . . ?
O9 C55 C54 F7 53.3(4) . . . . ?
O9 C55 C54 F9 175.5(3) . . . . ?
O3 P1 N3 C5 164.6(2) . . . . ?
O3 P1 N4 C14 63.2(3) . . . . ?
O3 P1 C19 C20 -24.7(3) . . . . ?
O3 P1 C19 C24 157.7(2) . . . . ?
O5 N6 C40 C39 166.6(3) . . . . ?
O5 N6 C40 C41 -70.1(3) . . . . ?
O5 N6 C40 C42 49.0(4) . . . . ?
O5 N6 C34 C37 -170.0(3) . . . . ?
O5 N6 C34 C35 66.9(3) . . . . ?
O5 N6 C34 C36 -51.4(4) . . . . ?
C49 C50 C51 C52 -176.3(3) . . . . ?
O10 C57 C58 F10A 167(3) . . . . ?
O10 C57 C58 F11A 47(3) . . . . ?
O10 C57 C58 F12A -82(3) . . . . ?
O10 C57 C58 F10B -162.3(4) . . . . ?
O10 C57 C58 F11B 77.3(4) . . . . ?
O10 C57 C58 F12B -40.3(4) . . . . ?
F3 C53 C52 O7 104.3(3) . . . . ?
F3 C53 C52 C51 -73.8(4) . . . . ?
F1 C53 C52 O7 -135.9(3) . . . . ?
F1 C53 C52 C51 46.0(4) . . . . ?
F4A C49 C50 O8 -173.8(3) . . . . ?
F4A C49 C50 C51 6.2(4) . . . . ?
O7 C52 C51 C50 -2.1(5) . . . . ?
O2 N2 C16 C15 167.1(3) . . . . ?
O2 N2 C16 C18 49.3(4) . . . . ?
O2 N2 C16 C17 -69.6(4) . . . . ?
O2 N2 C10 C13 -169.4(3) . . . . ?
O2 N2 C10 C11 68.6(4) . . . . ?
O2 N2 C10 C12 -50.8(4) . . . . ?
O11 C60 C61 C62 0.2(7) . . . . ?
O12 C62 C63 F13A 43.8(14) . . . . ?
O12 C62 C63 F14A -86.1(12) . . . . ?
O12 C62 C63 F15A 155.0(12) . . . . ?
O12 C62 C63 F13B 10.9(7) . . . . ?
O12 C62 C63 F14B -105.3(5) . . . . ?
O12 C62 C63 F15B 136.1(5) . . . . ?
O12 C62 C61 C60 0.6(7) . . . . ?
O8 C50 C51 C52 3.7(5) . . . . ?
O1 N1 C1 C4 163.8(3) . . . . ?
O1 N1 C1 C2 -73.9(4) . . . . ?
O1 N1 C1 C3 45.4(4) . . . . ?
O1 N1 C7 C6 -163.5(3) . . . . ?
O1 N1 C7 C9 75.1(4) . . . . ?
O1 N1 C7 C8 -44.4(4) . . . . ?
F5A C49 C50 O8 -54.1(4) . . . . ?
F5A C49 C50 C51 125.9(4) . . . . ?
N6 C40 C39 C38 49.0(4) . . . . ?
N3 P1 O3 Tb1 -22.8(5) . . . . ?
N3 P1 N4 C14 -55.6(3) . . . . ?
N3 P1 C19 C20 95.0(3) . . . . ?
N3 P1 C19 C24 -82.6(3) . . . . ?
C14 C15 C16 N2 48.3(4) . . . . ?
C14 C15 C16 C18 165.6(3) . . . . ?
C14 C15 C16 C17 -73.3(4) . . . . ?
C14 C13 C10 N2 -44.2(4) . . . . ?
C14 C13 C10 C11 76.5(4) . . . . ?
C14 C13 C10 C12 -161.8(4) . . . . ?
C15 C14 C13 C10 60.1(4) . . . . ?
C15 C14 N4 P1 -59.0(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C21 C20 C19 P1 -176.6(3) . . . . ?
C21 C20 C19 C24 1.0(5) . . . . ?
C56 C55 C54 F8 114.2(4) . . . . ?
C56 C55 C54 F7 -127.6(4) . . . . ?
C56 C55 C54 F9 -5.4(6) . . . . ?
C56 C57 C58 F10A -11(3) . . . . ?
C56 C57 C58 F11A -131(3) . . . . ?
C56 C57 C58 F12A 100(3) . . . . ?
C56 C57 C58 F10B 19.6(6) . . . . ?
C56 C57 C58 F11B -100.7(4) . . . . ?
C56 C57 C58 F12B 141.7(4) . . . . ?
C55 C56 C57 O10 -6.4(6) . . . . ?
C55 C56 C57 C58 171.3(3) . . . . ?
C40 N6 C34 C37 32.9(4) . . . . ?
C40 N6 C34 C35 -90.1(4) . . . . ?
C40 N6 C34 C36 151.6(3) . . . . ?
C40 C39 C38 C37 -59.9(3) . . . . ?
C40 C39 C38 N8 180.0(3) . . . . ?
C13 C14 C15 C16 -62.4(4) . . . . ?
C13 C14 N4 P1 -179.6(2) . . . . ?
N4 P1 O3 Tb1 -140.9(4) . . . . ?
N4 P1 N3 C5 -70.8(3) . . . . ?
N4 P1 C19 C20 -151.0(2) . . . . ?
N4 P1 C19 C24 31.4(3) . . . . ?
N4 C14 C15 C16 175.9(3) . . . . ?
N4 C14 C13 C10 -176.1(3) . . . . ?
C37 C38 N8 P2 115.5(3) . . . . ?
C53 C52 C51 C50 175.6(3) . . . . ?
C39 C38 N8 P2 -126.1(3) . . . . ?
C16 N2 C10 C13 33.5(5) . . . . ?
C16 N2 C10 C11 -88.4(4) . . . . ?
C16 N2 C10 C12 152.1(3) . . . . ?
N5A C25 C28 C29 53.1(18) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C22 C23 C24 C19 -1.4(5) . . . . ?
C59 C60 C61 C62 179.2(4) . . . . ?
C23 C24 C19 P1 177.5(2) . . . . ?
C23 C24 C19 C20 -0.1(5) . . . . ?
F6A C49 C50 O8 68.9(4) . . . . ?
F6A C49 C50 C51 -111.1(3) . . . . ?
C5 C6 C7 N1 -48.3(4) . . . . ?
C5 C6 C7 C9 72.6(4) . . . . ?
C5 C6 C7 C8 -167.0(3) . . . . ?
C5 C4 C1 N1 47.3(4) . . . . ?
C5 C4 C1 C2 -74.7(4) . . . . ?
C5 C4 C1 C3 164.8(3) . . . . ?
C46 C47 C48 P2 178.3(3) . . . . ?
C46 C47 C48 C43 0.0(6) . . . . ?
C29 C30 C31 N5A -50.1(19) . . . . ?
C29 C30 C31 C32 -162.0(4) . . . . ?
C29 C30 C31 C33 76.2(5) . . . . ?
C29 C30 C31 N5B -41.7(9) . . . . ?
C34 N6 C40 C39 -36.4(4) . . . . ?
C34 N6 C40 C41 86.9(4) . . . . ?
C34 N6 C40 C42 -154.0(3) . . . . ?
C34 C37 C38 C39 55.8(4) . . . . ?
C34 C37 C38 N8 175.0(3) . . . . ?
C26 C25 C28 C29 165.4(3) . . . . ?
C26 C25 N5B C31 -148.7(14) . . . . ?
C26 C25 N5B O4B 52.8(16) . . . . ?
C25 N5A C31 C30 46(4) . . . . ?
C25 N5A C31 C32 161(3) . . . . ?
C25 N5A C31 C33 -78(4) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C28 C29 C30 C31 60.3(5) . . . . ?
C28 C29 N7 P2 -136.4(3) . . . . ?
C28 C25 N5B C31 -27.7(19) . . . . ?
C28 C25 N5B O4B 173.8(12) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C1 N1 C7 C6 39.0(4) . . . . ?
C1 N1 C7 C9 -82.3(4) . . . . ?
C1 N1 C7 C8 158.2(3) . . . . ?
C1 C4 C5 N3 176.9(3) . . . . ?
C1 C4 C5 C6 -59.9(4) . . . . ?
C7 N1 C1 C4 -38.8(4) . . . . ?
C7 N1 C1 C2 83.5(4) . . . . ?
C7 N1 C1 C3 -157.2(3) . . . . ?
C7 C6 C5 N3 -177.3(3) . . . . ?
C7 C6 C5 C4 61.2(4) . . . . ?
C27 C25 C28 C29 -74.2(4) . . . . ?
C27 C25 N5B C31 94.4(17) . . . . ?
C27 C25 N5B O4B -64.2(14) . . . . ?
C30 C29 C28 C25 -61.8(4) . . . . ?
C30 C29 N7 P2 102.3(3) . . . . ?
C30 C31 N5B C25 27(2) . . . . ?
C30 C31 N5B O4B -173.8(10) . . . . ?
C47 C46 C45 C44 0.7(8) . . . . ?
C57 C56 C55 O9 2.1(6) . . . . ?
C57 C56 C55 C54 -176.8(4) . . . . ?
C19 P1 O3 Tb1 99.4(4) . . . . ?
C19 P1 N3 C5 42.5(3) . . . . ?
C19 P1 N4 C14 -173.5(2) . . . . ?
C10 N2 C16 C15 -35.7(5) . . . . ?
C10 N2 C16 C18 -153.5(3) . . . . ?
C10 N2 C16 C17 87.6(4) . . . . ?
F16A C59 C60 O11 -48.6(12) . . . . ?
F16A C59 C60 C61 132.2(12) . . . . ?
C63 C62 C61 C60 -178.0(4) . . . . ?
O4A N5A C25 C26 43(4) . . . . ?
O4A N5A C25 C28 159(3) . . . . ?
O4A N5A C25 C27 -76(3) . . . . ?
O4A N5A C31 C30 -166(4) . . . . ?
O4A N5A C31 C32 -51(5) . . . . ?
O4A N5A C31 C33 70(5) . . . . ?
C41 C40 C39 C38 -72.1(4) . . . . ?
C38 C37 C34 N6 -41.8(4) . . . . ?
C38 C37 C34 C35 79.1(4) . . . . ?
C38 C37 C34 C36 -158.8(3) . . . . ?
C42 C40 C39 C38 166.6(3) . . . . ?
C44 C43 C48 P2 -177.8(4) . . . . ?
C44 C43 C48 C47 0.5(6) . . . . ?
C31 N5A C25 C26 -163(3) . . . . ?
C31 N5A C25 C28 -47(4) . . . . ?
C31 N5A C25 C27 78(4) . . . . ?
C61 C62 C63 F13A -137.4(14) . . . . ?
C61 C62 C63 F14A 92.7(12) . . . . ?
C61 C62 C63 F15A -26.2(13) . . . . ?
C61 C62 C63 F13B -170.3(6) . . . . ?
C61 C62 C63 F14B 73.5(5) . . . . ?
C61 C62 C63 F15B -45.0(6) . . . . ?
C45 C46 C47 C48 -0.6(6) . . . . ?
F17A C59 C60 O11 65.2(12) . . . . ?
F17A C59 C60 C61 -114.0(11) . . . . ?
C32 C31 N5B C25 146.7(14) . . . . ?
C32 C31 N5B O4B -53.7(15) . . . . ?
C33 C31 N5B C25 -94.6(17) . . . . ?
C33 C31 N5B O4B 65.0(12) . . . . ?
C48 P2 O6 Tb1 -110.3(5) . . . . ?
C48 P2 N8 C38 170.0(3) . . . . ?
C48 P2 N7 C29 -49.9(3) . . . . ?
C48 C43 C44 C45 -0.4(8) . . . . ?
O6 P2 C48 C43 -165.2(3) . . . . ?
O6 P2 C48 C47 16.6(3) . . . . ?
O6 P2 N8 C38 -69.3(3) . . . . ?
O6 P2 N7 C29 -170.3(2) . . . . ?
N8 P2 C48 C43 -38.4(4) . . . . ?
N8 P2 C48 C47 143.4(3) . . . . ?
N8 P2 O6 Tb1 132.1(5) . . . . ?
N8 P2 N7 C29 62.2(3) . . . . ?
N7 P2 C48 C43 75.3(3) . . . . ?
N7 P2 C48 C47 -102.9(3) . . . . ?
N7 P2 O6 Tb1 12.3(6) . . . . ?
N7 P2 N8 C38 51.4(3) . . . . ?
N7 C29 C28 C25 175.0(3) . . . . ?
N7 C29 C30 C31 -176.3(4) . . . . ?
F4B C49 C50 O8 2.5(13) . . . . ?
F4B C49 C50 C51 -177.5(12) . . . . ?
F5B C49 C50 O8 -115.2(12) . . . . ?
F5B C49 C50 C51 64.8(12) . . . . ?
F6B C49 C50 O8 119.3(12) . . . . ?
F6B C49 C50 C51 -60.7(12) . . . . ?
F18A C59 C60 O11 176.8(12) . . . . ?
F18A C59 C60 C61 -2.4(12) . . . . ?
F16B C59 C60 O11 -28.0(6) . . . . ?
F16B C59 C60 C61 152.8(5) . . . . ?
F17B C59 C60 O11 93.1(6) . . . . ?
F17B C59 C60 C61 -86.0(6) . . . . ?
F18B C59 C60 O11 -143.8(5) . . . . ?
F18B C59 C60 C61 37.0(6) . . . . ?
N5B C25 C28 C29 44.3(9) . . . . ?
