#------------------------------------------------------------------------------
#$Date: 2026-03-17 01:01:54 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305105 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720713.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_7720713
loop_
_publ_author_name
'Zhai, Zhi-Min'
'Bao, Song-Song'
'Xu, Yan'
'Qian, Teng'
'Zheng, Li-Min'
_publ_section_title
;
 Chiral inversion of macroscopic helical structures in coordination
 polymers induced by lanthanide ions †
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03094C
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H39 N3 O9 P3 Tb, H2 O'
_chemical_formula_sum            'C27 H41 N3 O10 P3 Tb'
_chemical_formula_weight         819.46
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-29 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.7581(3)
_cell_length_b                   15.7581(3)
_cell_length_c                   24.0730(7)
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.300
_cell_measurement_theta_min      2.585
_cell_volume                     5176.9(2)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.031
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 2433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1137P)²+21.6626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5476
_reflns_number_total             6091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03094c2.cif
_cod_data_source_block           Tb
_cod_database_code               7720713
_shelx_shelxl_version_number     2018/3
_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_min   0.553
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 1.02268(10) 0.02862(7) 0.09368(19) 0.0352(3) Uani 1 1 d . . . . .
P1 P 1.0090(4) 0.2007(3) 0.0388(3) 0.0483(12) Uani 1 1 d D . . . .
P2 P 0.8287(3) -0.0671(3) 0.1577(2) 0.0321(9) Uani 1 1 d . . . . .
P3 P 1.2063(4) 0.0635(4) -0.0008(3) 0.0486(12) Uani 1 1 d D U . . .
C1 C 0.8888(10) 0.1852(12) 0.0292(8) 0.059(5) Uani 1 1 d D . . . .
H1A H 0.876608 0.221252 0.058927 0.070 Uiso 1 1 calc R U . . .
H1B H 0.887047 0.214721 -0.006775 0.070 Uiso 1 1 calc DR U . . .
C2 C 0.709(2) 0.068(2) 0.0406(11) 0.081(5) Uani 1 1 d D U . . .
H2 H 0.707288 0.083364 0.080757 0.097 Uiso 1 1 calc R U . . .
C3 C 0.633(2) -0.038(2) 0.0331(12) 0.089(7) Uani 1 1 d . U . . .
H3A H 0.650537 -0.078885 0.056201 0.133 Uiso 1 1 calc R U . . .
H3B H 0.569106 -0.048851 0.044224 0.133 Uiso 1 1 calc R U . . .
H3C H 0.631447 -0.056592 -0.005992 0.133 Uiso 1 1 calc R U . . .
C4 C 0.6950(16) 0.1386(19) 0.0091(9) 0.132(7) Uani 1 1 d DG U . . .
C5 C 0.6387(19) 0.176(2) 0.0313(13) 0.227(17) Uani 1 1 d DG U . . .
H5 H 0.618076 0.162895 0.068947 0.272 Uiso 1 1 calc DR U . . .
C6 C 0.612(3) 0.231(2) -0.0017(18) 0.259(19) Uani 1 1 d G U . . .
H6 H 0.573839 0.256546 0.013479 0.311 Uiso 1 1 calc R U . . .
C7 C 0.642(4) 0.250(3) -0.0568(17) 0.274(19) Uani 1 1 d G U . . .
H7 H 0.624521 0.287908 -0.079298 0.329 Uiso 1 1 calc R U . . .
C8 C 0.699(3) 0.213(3) -0.0789(11) 0.217(17) Uani 1 1 d G U . . .
H8 H 0.719441 0.225621 -0.116607 0.261 Uiso 1 1 calc R U . . .
C9 C 0.7251(14) 0.157(2) -0.0460(8) 0.214(14) Uani 1 1 d DG U . . .
H9 H 0.763680 0.131969 -0.061140 0.257 Uiso 1 1 calc DR U . . .
C10 C 0.7586(13) -0.1989(14) 0.1604(7) 0.043(4) Uani 1 1 d . . . . .
H10A H 0.749500 -0.218658 0.199963 0.052 Uiso 1 1 calc R U . . .
H10B H 0.692804 -0.219752 0.144929 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7422(14) -0.3630(12) 0.1397(8) 0.069(5) Uani 1 1 d D U . . .
H11 H 0.753447 -0.374453 0.179210 0.083 Uiso 1 1 calc R U . . .
C12 C 0.779(2) -0.4131(15) 0.1057(12) 0.089(7) Uani 1 1 d D U . . .
H12A H 0.850160 -0.383783 0.111832 0.133 Uiso 1 1 calc R U . . .
H12B H 0.746415 -0.482584 0.115930 0.133 Uiso 1 1 calc R U . . .
H12C H 0.767131 -0.406764 0.066481 0.133 Uiso 1 1 calc R U . . .
C13 C 0.6388(13) -0.3998(8) 0.1343(6) 0.082(5) Uani 1 1 d D U . . .
C14 C 0.5743(15) -0.4380(16) 0.1799(10) 0.124(10) Uani 1 1 d D U . . .
H14 H 0.600994 -0.439097 0.215041 0.149 Uiso 1 1 calc R U . . .
C15 C 0.4724(18) -0.475(2) 0.1763(11) 0.153(12) Uani 1 1 d D U . . .
H15 H 0.430726 -0.499722 0.207844 0.183 Uiso 1 1 calc R U . . .
C16 C 0.436(2) -0.4718(19) 0.1230(10) 0.148(12) Uani 1 1 d D U . . .
H16 H 0.367494 -0.496066 0.119171 0.178 Uiso 1 1 calc R U . . .
C17 C 0.4951(16) -0.4349(16) 0.0754(10) 0.116(9) Uani 1 1 d D U . . .
H17 H 0.468647 -0.434031 0.040064 0.139 Uiso 1 1 calc R U . . .
C18 C 0.5957(14) -0.3995(13) 0.0832(8) 0.078(6) Uani 1 1 d D U . . .
H18 H 0.637498 -0.373672 0.051788 0.094 Uiso 1 1 calc R U . . .
C19 C 1.3184(11) 0.1720(11) -0.0236(8) 0.060(5) Uani 1 1 d D U . . .
H19A H 1.363855 0.198580 0.008384 0.072 Uiso 1 1 calc R U . . .
H19B H 1.350103 0.152311 -0.052274 0.072 Uiso 1 1 calc R U . . .
C20 C 1.3842(17) 0.3505(17) -0.0552(13) 0.113(6) Uani 1 1 d D U . . .
H20 H 1.395195 0.370573 -0.015246 0.135 Uiso 1 1 calc R U . . .
C21 C 1.350(2) 0.4164(19) -0.0725(15) 0.136(10) Uani 1 1 d D U . . .
H21A H 1.278463 0.380127 -0.075381 0.204 Uiso 1 1 calc R U . . .
H21B H 1.378460 0.444633 -0.108783 0.204 Uiso 1 1 calc R U . . .
H21C H 1.370323 0.469091 -0.045148 0.204 Uiso 1 1 calc R U . . .
C22 C 1.4828(18) 0.3802(12) -0.0681(9) 0.134(8) Uani 1 1 d D U . . .
C23 C 1.552(2) 0.387(2) -0.0309(14) 0.174(14) Uani 1 1 d D U . . .
H23 H 1.529418 0.369719 0.006146 0.208 Uiso 1 1 calc R U . . .
C24 C 1.649(3) 0.413(3) -0.0380(16) 0.202(15) Uani 1 1 d D U . . .
H24 H 1.691791 0.413633 -0.009807 0.242 Uiso 1 1 calc R U . . .
C25 C 1.675(3) 0.438(3) -0.0930(17) 0.235(17) Uani 1 1 d D U . . .
H25 H 1.741186 0.459840 -0.101336 0.282 Uiso 1 1 calc R U . . .
C26 C 1.620(3) 0.438(3) -0.1380(15) 0.226(16) Uani 1 1 d D U . . .
H26 H 1.643412 0.456837 -0.174923 0.272 Uiso 1 1 calc R U . . .
C27 C 1.525(3) 0.406(3) -0.1201(12) 0.205(15) Uani 1 1 d D U . . .
H27 H 1.481348 0.401667 -0.148706 0.246 Uiso 1 1 calc R U . . .
N1 N 0.8110(13) 0.0837(12) 0.0300(6) 0.056(4) Uani 1 1 d D U . . .
H1C H 0.824823 0.051643 0.056793 0.067 Uiso 1 1 calc R U . . .
H1D H 0.810605 0.055950 -0.003180 0.067 Uiso 1 1 calc R U . . .
N2 N 0.7984(13) -0.2550(10) 0.1311(6) 0.050(4) Uani 1 1 d D U . . .
H2A H 0.800271 -0.242786 0.094035 0.060 Uiso 1 1 calc R U . . .
H2B H 0.861096 -0.232198 0.142613 0.060 Uiso 1 1 calc R U . . .
N3 N 1.3037(15) 0.2492(12) -0.0460(8) 0.070(4) Uani 1 1 d D U . . .
H3D H 1.259868 0.253522 -0.023291 0.083 Uiso 1 1 calc R U . . .
H3E H 1.273344 0.227247 -0.079361 0.083 Uiso 1 1 calc R U . . .
O1 O 1.0130(10) 0.1193(9) 0.0054(5) 0.044(3) Uani 1 1 d . . . . .
O2 O 1.0173(10) 0.1770(9) 0.0992(5) 0.047(3) Uani 1 1 d . . . . .
O3 O 1.0821(16) 0.3044(10) 0.0239(8) 0.088(6) Uani 1 1 d . . . . .
O4 O 0.9287(8) -0.0366(8) 0.1814(5) 0.032(2) Uani 1 1 d . . . . .
O5 O 0.8474(8) -0.0380(8) 0.0967(5) 0.035(2) Uani 1 1 d . . . . .
O6 O 0.7683(9) -0.0351(10) 0.1883(5) 0.042(3) Uani 1 1 d . . . . .
O7 O 1.1737(10) 0.0961(12) 0.0500(5) 0.056(3) Uani 1 1 d . U . . .
O8 O 1.2185(12) -0.0152(11) 0.0112(5) 0.063(4) Uani 1 1 d . U . . .
O9 O 1.1421(9) 0.0403(10) -0.0508(5) 0.052(3) Uani 1 1 d . U . . .
O1W O 0.257(2) 0.313(2) 0.0544(12) 0.144(10) Uani 1 1 d . U . . .
H1WA H 0.206231 0.264942 0.068395 0.216 Uiso 1 1 d R U . . .
H1WB H 0.246328 0.359513 0.047665 0.216 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Tb1 O7 87.7(5) 5_665 . ?
O9 Tb1 O4 76.3(4) 5_665 6_544 ?
O7 Tb1 O4 84.4(4) . 6_544 ?
O9 Tb1 O1 86.7(4) 5_665 5_665 ?
O7 Tb1 O1 82.9(4) . 5_665 ?
O4 Tb1 O1 159.1(4) 6_544 5_665 ?
O9 Tb1 O2 162.6(4) 5_665 . ?
O7 Tb1 O2 96.2(5) . . ?
O4 Tb1 O2 120.9(4) 6_544 . ?
O1 Tb1 O2 77.0(5) 5_665 . ?
O9 Tb1 O5 103.3(5) 5_665 . ?
O7 Tb1 O5 154.4(4) . . ?
O4 Tb1 O5 76.0(4) 6_544 . ?
O1 Tb1 O5 120.3(4) 5_665 . ?
O2 Tb1 O5 80.3(4) . . ?
O9 Tb1 O4 75.1(4) 5_665 . ?
O7 Tb1 O4 146.9(4) . . ?
O4 Tb1 O4 117.4(4) 6_544 . ?
O1 Tb1 O4 68.3(4) 5_665 . ?
O2 Tb1 O4 93.0(4) . . ?
O5 Tb1 O4 58.6(4) . . ?
O9 Tb1 O1 139.0(4) 5_665 . ?
O7 Tb1 O1 72.9(5) . . ?
O4 Tb1 O1 66.3(4) 6_544 . ?
O1 Tb1 O1 124.7(4) 5_665 . ?
O2 Tb1 O1 57.9(4) . . ?
O5 Tb1 O1 84.0(4) . . ?
O4 Tb1 O1 137.1(4) . . ?
O3 P1 O2 112.4(9) . . ?
O3 P1 O1 117.0(10) . . ?
O2 P1 O1 104.4(7) . . ?
O3 P1 C1 107.5(11) . . ?
O2 P1 C1 107.6(9) . . ?
O1 P1 C1 107.4(8) . . ?
O6 P2 O4 116.8(7) . . ?
O6 P2 O5 116.0(7) . . ?
O4 P2 O5 104.7(7) . . ?
O6 P2 C10 104.3(8) . . ?
O4 P2 C10 107.1(8) . . ?
O5 P2 C10 107.3(7) . . ?
O8 P3 O9 109.3(9) . . ?
O8 P3 O7 111.2(9) . . ?
O9 P3 O7 115.5(8) . . ?
O8 P3 C19 113.7(9) . . ?
O9 P3 C19 101.9(8) . . ?
O7 P3 C19 105.0(9) . . ?
N1 C1 P1 113.6(12) . . ?
N1 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C4 C2 C3 117(2) . . ?
C4 C2 N1 110.0(18) . . ?
C3 C2 N1 110.3(19) . . ?
C4 C2 H2 106.4 . . ?
C3 C2 H2 106.4 . . ?
N1 C2 H2 106.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 119.8(6) . . ?
C9 C4 C2 119.5(6) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N2 C10 P2 118.0(12) . . ?
N2 C10 H10A 107.8 . . ?
P2 C10 H10A 107.8 . . ?
N2 C10 H10B 107.8 . . ?
P2 C10 H10B 107.8 . . ?
H10A C10 H10B 107.2 . . ?
C13 C11 C12 114.6(14) . . ?
C13 C11 N2 110.8(13) . . ?
C12 C11 N2 111.9(15) . . ?
C13 C11 H11 106.3 . . ?
C12 C11 H11 106.3 . . ?
N2 C11 H11 106.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 116(2) . . ?
C18 C13 C11 122.0(12) . . ?
C14 C13 C11 122.1(13) . . ?
C13 C14 C15 124(2) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C16 116(2) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 H15 122.0 . . ?
C17 C16 C15 124(2) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C18 C17 C16 116(2) . . ?
C18 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C13 C18 C17 124(2) . . ?
C13 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N3 C19 P3 114.4(13) . . ?
N3 C19 H19A 108.7 . . ?
P3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
P3 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C22 C20 C21 116.1(16) . . ?
C22 C20 N3 126.7(18) . . ?
C21 C20 N3 113.1(18) . . ?
C22 C20 H20 96.8 . . ?
C21 C20 H20 96.8 . . ?
N3 C20 H20 96.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 109(3) . . ?
C23 C22 C20 125.7(19) . . ?
C27 C22 C20 125.6(18) . . ?
C22 C23 C24 131(3) . . ?
C22 C23 H23 114.3 . . ?
C24 C23 H23 114.3 . . ?
C23 C24 C25 109(3) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
C24 C25 C26 131(3) . . ?
C24 C25 H25 114.3 . . ?
C26 C25 H25 114.3 . . ?
C25 C26 C27 108(3) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
C22 C27 C26 131(3) . . ?
C22 C27 H27 114.3 . . ?
C26 C27 H27 114.3 . . ?
C1 N1 C2 115.1(16) . . ?
C1 N1 H1C 108.5 . . ?
C2 N1 H1C 108.5 . . ?
C1 N1 H1D 108.5 . . ?
C2 N1 H1D 108.5 . . ?
H1C N1 H1D 107.5 . . ?
C11 N2 C10 115.2(15) . . ?
C11 N2 H2A 108.5 . . ?
C10 N2 H2A 108.5 . . ?
C11 N2 H2B 108.5 . . ?
C10 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C19 N3 C20 123.5(18) . . ?
C19 N3 H3D 106.5 . . ?
C20 N3 H3D 106.5 . . ?
C19 N3 H3E 106.5 . . ?
C20 N3 H3E 106.5 . . ?
H3D N3 H3E 106.5 . . ?
P1 O1 Tb1 156.0(8) . 6_544 ?
P1 O1 Tb1 93.9(6) . . ?
Tb1 O1 Tb1 108.8(5) 6_544 . ?
P1 O2 Tb1 103.7(6) . . ?
P2 O4 Tb1 147.4(7) . 5_665 ?
P2 O4 Tb1 97.0(6) . . ?
Tb1 O4 Tb1 113.2(4) 5_665 . ?
P2 O5 Tb1 99.6(5) . . ?
P3 O7 Tb1 131.1(8) . . ?
P3 O9 Tb1 138.3(7) . 6_544 ?
H1WA O1W H1WB 109.4 . . ?
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 2.271(14) 5_665 ?
Tb1 O7 2.318(13) . ?
Tb1 O4 2.343(12) 6_544 ?
Tb1 O1 2.348(11) 5_665 ?
Tb1 O2 2.385(12) . ?
Tb1 O5 2.416(11) . ?
Tb1 O4 2.487(12) . ?
Tb1 O1 2.608(13) . ?
P1 O3 1.497(16) . ?
P1 O2 1.524(13) . ?
P1 O1 1.541(12) . ?
P1 C1 1.799(13) . ?
P2 O6 1.478(12) . ?
P2 O4 1.510(12) . ?
P2 O5 1.522(11) . ?
P2 C10 1.801(19) . ?
P3 O8 1.377(18) . ?
P3 O9 1.496(13) . ?
P3 O7 1.511(14) . ?
P3 C19 1.823(13) . ?
C1 N1 1.450(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.455(14) . ?
C2 C3 1.51(4) . ?
C2 N1 1.52(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N2 1.49(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.437(13) . ?
C11 C12 1.45(3) . ?
C11 N2 1.49(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.405(15) . ?
C13 C14 1.410(15) . ?
C14 C15 1.412(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.451(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.416(18) . ?
C20 C21 1.45(3) . ?
C20 N3 1.48(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.378(14) . ?
C22 C27 1.382(7) . ?
C23 C24 1.378(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8506 . ?
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
_geom_hbond_publ_flag
N1 H1C O5 0.91 1.88 2.77(2) 164.8 . yes
N1 H1D O2 0.91 1.81 2.702(18) 166.7 6_544 yes
N2 H2B O8 0.91 2.14 3.00(2) 159.0 5_665 yes
N2 H2A O6 0.91 1.75 2.66(2) 173.6 6_544 yes
N3 H3D O1W 0.91 2.10 2.85(3) 138.8 1_655 yes
N3 H3E O8 0.91 1.92 2.80(2) 163.8 6_544 yes
O1W H1WA O7 0.85 2.49 2.99(4) 118.5 1_455 yes
O1W H1WB O3 0.85 2.35 2.79(4) 112.9 1_455 yes
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
O3 P1 C1 N1 167.0(15) . . . . ?
O2 P1 C1 N1 -71.6(15) . . . . ?
O1 P1 C1 N1 40.3(16) . . . . ?
C3 C2 C4 C5 88(2) . . . . ?
N1 C2 C4 C5 -145.4(14) . . . . ?
C3 C2 C4 C9 -82(3) . . . . ?
N1 C2 C4 C9 44(3) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 -170(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C2 C4 C9 C8 170(3) . . . . ?
O6 P2 C10 N2 177.9(13) . . . . ?
O4 P2 C10 N2 -57.7(15) . . . . ?
O5 P2 C10 N2 54.3(16) . . . . ?
C12 C11 C13 C18 -60.0(17) . . . . ?
N2 C11 C13 C18 67.7(14) . . . . ?
C12 C11 C13 C14 120.2(17) . . . . ?
N2 C11 C13 C14 -112.1(14) . . . . ?
C18 C13 C14 C15 0.1(6) . . . . ?
C11 C13 C14 C15 179.9(4) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C14 C15 C16 C17 -0.2(12) . . . . ?
C15 C16 C17 C18 -0.2(13) . . . . ?
C14 C13 C18 C17 -0.5(9) . . . . ?
C11 C13 C18 C17 179.7(6) . . . . ?
C16 C17 C18 C13 0.6(12) . . . . ?
O8 P3 C19 N3 169.2(14) . . . . ?
O9 P3 C19 N3 51.7(16) . . . . ?
O7 P3 C19 N3 -69.1(16) . . . . ?
C21 C20 C22 C23 128(3) . . . . ?
N3 C20 C22 C23 -77(3) . . . . ?
C21 C20 C22 C27 -53(3) . . . . ?
N3 C20 C22 C27 102(3) . . . . ?
C27 C22 C23 C24 -0.1(13) . . . . ?
C20 C22 C23 C24 179.2(10) . . . . ?
C22 C23 C24 C25 1.8(19) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C20 C22 C27 C26 178.5(15) . . . . ?
C25 C26 C27 C22 2(3) . . . . ?
P1 C1 N1 C2 161.3(14) . . . . ?
C4 C2 N1 C1 42(3) . . . . ?
C3 C2 N1 C1 172.6(19) . . . . ?
C13 C11 N2 C10 45.2(19) . . . . ?
C12 C11 N2 C10 174.3(18) . . . . ?
P2 C10 N2 C11 174.0(13) . . . . ?
P3 C19 N3 C20 166(2) . . . . ?
C22 C20 N3 C19 30(4) . . . . ?
C21 C20 N3 C19 -174(2) . . . . ?
O3 P1 O1 Tb1 -71(2) . . . 6_544 ?
O2 P1 O1 Tb1 164.4(19) . . . 6_544 ?
C1 P1 O1 Tb1 50(2) . . . 6_544 ?
O3 P1 O1 Tb1 127.2(10) . . . . ?
O2 P1 O1 Tb1 2.2(7) . . . . ?
C1 P1 O1 Tb1 -111.9(7) . . . . ?
O3 P1 O2 Tb1 -130.3(11) . . . . ?
O1 P1 O2 Tb1 -2.5(8) . . . . ?
C1 P1 O2 Tb1 111.5(7) . . . . ?
O6 P2 O4 Tb1 27.6(16) . . . 5_665 ?
O5 P2 O4 Tb1 157.5(12) . . . 5_665 ?
C10 P2 O4 Tb1 -88.8(14) . . . 5_665 ?
O6 P2 O4 Tb1 -130.8(7) . . . . ?
O5 P2 O4 Tb1 -1.0(6) . . . . ?
C10 P2 O4 Tb1 112.7(7) . . . . ?
O6 P2 O5 Tb1 131.3(6) . . . . ?
O4 P2 O5 Tb1 1.0(6) . . . . ?
C10 P2 O5 Tb1 -112.6(8) . . . . ?
O8 P3 O7 Tb1 -75.9(13) . . . . ?
O9 P3 O7 Tb1 49.4(15) . . . . ?
C19 P3 O7 Tb1 160.7(11) . . . . ?
O8 P3 O9 Tb1 117.5(14) . . . 6_544 ?
O7 P3 O9 Tb1 -8.7(17) . . . 6_544 ?
C19 P3 O9 Tb1 -121.9(13) . . . 6_544 ?
