#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:39:34 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302794 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/50/1575085.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_1575085
loop_
_publ_author_name
'You, Fen'
'Zhao, Yanan'
'Shi, Xiaochao'
_publ_section_title
;
 Octahydrofluorenyl rare-earth metal-catalyzed simultaneous chain-growth
 and step-growth polymerization of para-methoxystyrene
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3650
_journal_page_last               3660
_journal_paper_doi               10.1039/D5PY00591D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C32 H43 N2 Tb'
_chemical_formula_weight         614.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.5583(11)
_cell_length_b                   10.2175(3)
_cell_length_c                   16.1683(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.37
_cell_volume                     5575.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65677
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0221
_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)+(0.0067P)²+17.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5176
_reflns_number_total             5710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00591d2.cif
_cod_data_source_block           mo_211201f_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575083--1575086.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575085
_shelx_shelxl_version_number     2016/6
_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   0.567
_shelx_estimated_absorpt_t_max   0.629
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.37960(2) 0.26032(2) 0.45707(2) 0.01906(4) Uani 1 1 d . . . . .
N1 N 0.32351(6) 0.4005(2) 0.47818(14) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.38335(8) 0.0105(2) 0.46537(16) 0.0338(5) Uani 1 1 d . . . . .
C1 C 0.41383(7) 0.4628(2) 0.40733(18) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.41503(7) 0.3614(2) 0.34814(16) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.39684(8) 0.3607(3) 0.25100(17) 0.0295(6) Uani 1 1 d . . . . .
H3A H 0.409193 0.430000 0.225426 0.035 Uiso 1 1 calc R U . . .
H3B H 0.368179 0.380009 0.235639 0.035 Uiso 1 1 calc R U . . .
C4 C 0.40247(10) 0.2294(4) 0.2131(2) 0.0469(8) Uani 1 1 d . . . . .
H4A H 0.383954 0.165098 0.224829 0.056 Uiso 1 1 calc R U . . .
H4B H 0.396039 0.237757 0.149153 0.056 Uiso 1 1 calc R U . . .
C5 C 0.44424(11) 0.1801(4) 0.2512(2) 0.0483(8) Uani 1 1 d . . . . .
H5A H 0.462706 0.245680 0.240555 0.058 Uiso 1 1 calc R U . . .
H5B H 0.447218 0.098361 0.221010 0.058 Uiso 1 1 calc R U . . .
C6 C 0.45564(9) 0.1535(3) 0.34927(19) 0.0356(7) Uani 1 1 d . . . . .
H6A H 0.443257 0.070857 0.359418 0.043 Uiso 1 1 calc R U . . .
H6B H 0.484751 0.143891 0.373897 0.043 Uiso 1 1 calc R U . . .
C7 C 0.44195(7) 0.2650(3) 0.39413(16) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.45704(7) 0.3047(3) 0.48244(17) 0.0281(6) Uani 1 1 d D . . . .
C9 C 0.4924(5) 0.2627(17) 0.5562(9) 0.033(3) Uani 0.57(3) 1 d . U P A 1
H9A H 0.516600 0.274825 0.539050 0.040 Uiso 0.57(3) 1 calc R U P A 1
H9B H 0.490058 0.168404 0.567627 0.040 Uiso 0.57(3) 1 calc R U P A 1
C10 C 0.4968(4) 0.340(2) 0.6398(7) 0.036(3) Uani 0.57(3) 1 d . U P A 1
H10A H 0.476369 0.310190 0.665420 0.043 Uiso 0.57(3) 1 calc R U P A 1
H10B H 0.523089 0.321605 0.682442 0.043 Uiso 0.57(3) 1 calc R U P A 1
C11 C 0.4925(4) 0.4856(19) 0.6238(10) 0.040(3) Uani 0.57(3) 1 d . U P A 1
H11A H 0.511495 0.514732 0.594023 0.048 Uiso 0.57(3) 1 calc R U P A 1
H11B H 0.498990 0.532026 0.680334 0.048 Uiso 0.57(3) 1 calc R U P A 1
C12 C 0.4505(5) 0.5205(16) 0.5681(10) 0.031(2) Uani 0.57(3) 1 d . U P A 1
H12A H 0.449317 0.612459 0.548061 0.037 Uiso 0.57(3) 1 calc R U P A 1
H12B H 0.431881 0.509693 0.601964 0.037 Uiso 0.57(3) 1 calc R U P A 1
C9' C 0.4890(6) 0.223(2) 0.5500(12) 0.027(3) Uani 0.43(3) 1 d D U P A 2
H9'1 H 0.478920 0.133787 0.552900 0.032 Uiso 0.43(3) 1 calc R U P A 2
H9'2 H 0.512968 0.217039 0.531633 0.032 Uiso 0.43(3) 1 calc R U P A 2
C10' C 0.4995(5) 0.287(2) 0.6394(11) 0.034(3) Uani 0.43(3) 1 d D U P A 2
H10C H 0.481051 0.256256 0.670027 0.041 Uiso 0.43(3) 1 calc R U P A 2
H10D H 0.526699 0.261399 0.674494 0.041 Uiso 0.43(3) 1 calc R U P A 2
C11' C 0.4971(5) 0.435(2) 0.6311(11) 0.034(3) Uani 0.43(3) 1 d D U P A 2
H11C H 0.515795 0.464754 0.600911 0.040 Uiso 0.43(3) 1 calc R U P A 2
H11D H 0.505504 0.473758 0.690169 0.040 Uiso 0.43(3) 1 calc R U P A 2
C12' C 0.4556(6) 0.484(2) 0.5812(14) 0.032(3) Uani 0.43(3) 1 d D U P A 2
H12C H 0.437283 0.461262 0.614180 0.039 Uiso 0.43(3) 1 calc R U P A 2
H12D H 0.456218 0.580757 0.576994 0.039 Uiso 0.43(3) 1 calc R U P A 2
C13 C 0.43984(8) 0.4268(3) 0.49010(18) 0.0291(6) Uani 1 1 d D . . . .
C14 C 0.39416(9) 0.5935(3) 0.3809(2) 0.0403(7) Uani 1 1 d . . . . .
H14A H 0.412034 0.651291 0.362439 0.061 Uiso 1 1 calc R U . . .
H14B H 0.388076 0.632803 0.430464 0.061 Uiso 1 1 calc R U . . .
H14C H 0.369586 0.581496 0.332479 0.061 Uiso 1 1 calc R U . . .
C15 C 0.31838(8) 0.2396(3) 0.33232(18) 0.0291(6) Uani 1 1 d D . . . .
H15A H 0.3035(9) 0.189(3) 0.3590(19) 0.033(8) Uiso 1 1 d D . . . .
H15B H 0.3174(9) 0.199(3) 0.279(2) 0.040(9) Uiso 1 1 d D . . . .
C16 C 0.30506(7) 0.3767(3) 0.32036(17) 0.0265(6) Uani 1 1 d . . . . .
C17 C 0.30766(7) 0.4593(2) 0.39167(18) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.29593(8) 0.5897(3) 0.3802(2) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.297192 0.642260 0.429530 0.043 Uiso 1 1 calc R U . . .
C19 C 0.28246(9) 0.6433(3) 0.2977(3) 0.0478(9) Uani 1 1 d . . . . .
H19 H 0.274466 0.732339 0.290008 0.057 Uiso 1 1 calc R U . . .
C20 C 0.28074(9) 0.5662(4) 0.2268(2) 0.0495(9) Uani 1 1 d . . . . .
H20 H 0.272154 0.603124 0.169989 0.059 Uiso 1 1 calc R U . . .
C21 C 0.29136(8) 0.4360(3) 0.2374(2) 0.0391(7) Uani 1 1 d . . . . .
H21 H 0.289390 0.384518 0.187233 0.047 Uiso 1 1 calc R U . . .
C22 C 0.29138(8) 0.3284(3) 0.4998(2) 0.0338(6) Uani 1 1 d . . . . .
H22A H 0.270965 0.390440 0.503618 0.051 Uiso 1 1 calc R U . . .
H22B H 0.302442 0.283642 0.555820 0.051 Uiso 1 1 calc R U . . .
H22C H 0.279612 0.263871 0.454165 0.051 Uiso 1 1 calc R U . . .
C23 C 0.34107(9) 0.4948(3) 0.5488(2) 0.0406(7) Uani 1 1 d . . . . .
H23A H 0.361186 0.547197 0.534230 0.061 Uiso 1 1 calc R U . . .
H23B H 0.353404 0.447296 0.603324 0.061 Uiso 1 1 calc R U . . .
H23C H 0.320303 0.552555 0.555949 0.061 Uiso 1 1 calc R U . . .
C24 C 0.39775(9) 0.1832(3) 0.61113(19) 0.0349(6) Uani 1 1 d D . . . .
H24A H 0.4011(10) 0.238(3) 0.664(2) 0.048(9) Uiso 1 1 d D . . . .
H24B H 0.4236(9) 0.149(3) 0.615(2) 0.046(10) Uiso 1 1 d D . . . .
C25 C 0.36589(8) 0.0885(3) 0.59212(19) 0.0323(6) Uani 1 1 d . . . . .
C26 C 0.35664(9) 0.0054(3) 0.5185(2) 0.0335(6) Uani 1 1 d . . . . .
C27 C 0.32366(11) -0.0757(3) 0.4974(3) 0.0485(8) Uani 1 1 d . . . . .
H27 H 0.318085 -0.130470 0.447482 0.058 Uiso 1 1 calc R U . . .
C28 C 0.29880(11) -0.0775(4) 0.5482(3) 0.0564(10) Uani 1 1 d . . . . .
H28 H 0.276367 -0.133657 0.533514 0.068 Uiso 1 1 calc R U . . .
C29 C 0.30673(10) 0.0025(4) 0.6202(3) 0.0502(9) Uani 1 1 d . . . . .
H29 H 0.289693 0.001705 0.655220 0.060 Uiso 1 1 calc R U . . .
C30 C 0.33918(9) 0.0831(3) 0.6416(2) 0.0408(7) Uani 1 1 d . . . . .
H30 H 0.344015 0.137719 0.691392 0.049 Uiso 1 1 calc R U . . .
C31 C 0.36620(11) -0.0452(3) 0.3769(2) 0.0460(8) Uani 1 1 d . . . . .
H31A H 0.363180 -0.140062 0.381120 0.069 Uiso 1 1 calc R U . . .
H31B H 0.383852 -0.026810 0.342398 0.069 Uiso 1 1 calc R U . . .
H31C H 0.340225 -0.005570 0.348570 0.069 Uiso 1 1 calc R U . . .
C32 C 0.42080(10) -0.0603(3) 0.5091(2) 0.0440(8) Uani 1 1 d . . . . .
H32A H 0.431837 -0.029151 0.569242 0.066 Uiso 1 1 calc R U . . .
H32B H 0.439840 -0.044098 0.477682 0.066 Uiso 1 1 calc R U . . .
H32C H 0.415450 -0.154369 0.509261 0.066 Uiso 1 1 calc 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'
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
C15 Tb1 C24 132.32(10) . . ?
C15 Tb1 N2 88.59(9) . . ?
C24 Tb1 N2 68.88(9) . . ?
C15 Tb1 N1 68.51(8) . . ?
C24 Tb1 N1 90.63(9) . . ?
N2 Tb1 N1 125.49(8) . . ?
C15 Tb1 C1 100.96(9) . . ?
C24 Tb1 C1 123.37(9) . . ?
N2 Tb1 C1 140.68(8) . . ?
N1 Tb1 C1 93.16(7) . . ?
C15 Tb1 C13 131.90(9) . . ?
C24 Tb1 C13 93.59(10) . . ?
N2 Tb1 C13 127.12(9) . . ?
N1 Tb1 C13 103.15(8) . . ?
C1 Tb1 C13 30.94(9) . . ?
C15 Tb1 C2 88.40(9) . . ?
C24 Tb1 C2 138.73(9) . . ?
N2 Tb1 C2 113.10(8) . . ?
N1 Tb1 C2 114.80(7) . . ?
C1 Tb1 C2 30.93(8) . . ?
C13 Tb1 C2 50.76(8) . . ?
C15 Tb1 C8 137.39(9) . . ?
C24 Tb1 C8 88.30(9) . . ?
N2 Tb1 C8 97.24(8) . . ?
N1 Tb1 C8 133.39(8) . . ?
C1 Tb1 C8 50.90(8) . . ?
C13 Tb1 C8 30.62(9) . . ?
C2 Tb1 C8 50.50(8) . . ?
C15 Tb1 C7 108.03(9) . . ?
C24 Tb1 C7 113.22(9) . . ?
N2 Tb1 C7 90.11(8) . . ?
N1 Tb1 C7 143.24(7) . . ?
C1 Tb1 C7 50.61(8) . . ?
C13 Tb1 C7 50.34(8) . . ?
C2 Tb1 C7 30.34(7) . . ?
C8 Tb1 C7 30.38(8) . . ?
C15 Tb1 C25 104.15(9) . . ?
C24 Tb1 C25 29.23(9) . . ?
N2 Tb1 C25 52.21(8) . . ?
N1 Tb1 C25 85.26(7) . . ?
C1 Tb1 C25 152.25(9) . . ?
C13 Tb1 C25 122.79(9) . . ?
C2 Tb1 C25 159.41(8) . . ?
C8 Tb1 C25 112.69(8) . . ?
C7 Tb1 C25 129.09(8) . . ?
C15 Tb1 C26 86.21(9) . . ?
C24 Tb1 C26 53.54(9) . . ?
N2 Tb1 C26 29.37(8) . . ?
N1 Tb1 C26 97.89(7) . . ?
C1 Tb1 C26 168.47(8) . . ?
C13 Tb1 C26 141.12(9) . . ?
C2 Tb1 C26 142.10(8) . . ?
C8 Tb1 C26 117.97(8) . . ?
C7 Tb1 C26 118.68(8) . . ?
C25 Tb1 C26 27.50(8) . . ?
C17 N1 C23 114.5(2) . . ?
C17 N1 C22 109.5(2) . . ?
C23 N1 C22 108.1(2) . . ?
C17 N1 Tb1 100.58(14) . . ?
C23 N1 Tb1 108.10(16) . . ?
C22 N1 Tb1 116.17(16) . . ?
C26 N2 C31 114.0(3) . . ?
C26 N2 C32 110.7(2) . . ?
C31 N2 C32 107.9(2) . . ?
C26 N2 Tb1 91.91(15) . . ?
C31 N2 Tb1 109.51(17) . . ?
C32 N2 Tb1 122.38(19) . . ?
C13 C1 C2 107.4(2) . . ?
C13 C1 C14 127.3(3) . . ?
C2 C1 C14 124.4(3) . . ?
C13 C1 Tb1 74.71(15) . . ?
C2 C1 Tb1 75.48(14) . . ?
C14 C1 Tb1 124.20(17) . . ?
C7 C2 C1 108.3(2) . . ?
C7 C2 C3 123.1(2) . . ?
C1 C2 C3 128.0(2) . . ?
C7 C2 Tb1 76.44(14) . . ?
C1 C2 Tb1 73.59(14) . . ?
C3 C2 Tb1 123.43(16) . . ?
C2 C3 C4 111.1(2) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.7(3) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.8(3) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 110.1(2) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 C8 108.1(2) . . ?
C2 C7 C6 122.7(2) . . ?
C8 C7 C6 128.5(2) . . ?
C2 C7 Tb1 73.22(14) . . ?
C8 C7 Tb1 73.88(14) . . ?
C6 C7 Tb1 126.25(18) . . ?
C13 C8 C7 107.7(2) . . ?
C13 C8 C9 117.5(7) . . ?
C7 C8 C9 132.6(7) . . ?
C13 C8 C9' 130.9(8) . . ?
C7 C8 C9' 121.3(8) . . ?
C13 C8 Tb1 73.25(14) . . ?
C7 C8 Tb1 75.74(14) . . ?
C9 C8 Tb1 129.5(7) . . ?
C9' C8 Tb1 120.4(7) . . ?
C8 C9 C10 112.4(10) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 112.4(10) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.0(9) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 106.4(11) . . ?
C11 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C10' C9' C8 110.4(12) . . ?
C10' C9' H9'1 109.6 . . ?
C8 C9' H9'1 109.6 . . ?
C10' C9' H9'2 109.6 . . ?
C8 C9' H9'2 109.6 . . ?
H9'1 C9' H9'2 108.1 . . ?
C11' C10' C9' 110.6(13) . . ?
C11' C10' H10C 109.5 . . ?
C9' C10' H10C 109.5 . . ?
C11' C10' H10D 109.5 . . ?
C9' C10' H10D 109.5 . . ?
H10C C10' H10D 108.1 . . ?
C10' C11' C12' 113.3(12) . . ?
C10' C11' H11C 108.9 . . ?
C12' C11' H11C 108.9 . . ?
C10' C11' H11D 108.9 . . ?
C12' C11' H11D 108.9 . . ?
H11C C11' H11D 107.7 . . ?
C13 C12' C11' 112.6(14) . . ?
C13 C12' H12C 109.1 . . ?
C11' C12' H12C 109.1 . . ?
C13 C12' H12D 109.1 . . ?
C11' C12' H12D 109.1 . . ?
H12C C12' H12D 107.8 . . ?
C8 C13 C1 108.6(2) . . ?
C8 C13 C12' 112.9(8) . . ?
C1 C13 C12' 138.5(8) . . ?
C8 C13 C12 128.5(7) . . ?
C1 C13 C12 122.3(7) . . ?
C8 C13 Tb1 76.13(15) . . ?
C1 C13 Tb1 74.35(14) . . ?
C12' C13 Tb1 118.0(9) . . ?
C12 C13 Tb1 122.8(7) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Tb1 100.98(17) . . ?
C16 C15 H15A 112.4(19) . . ?
Tb1 C15 H15A 98.8(19) . . ?
C16 C15 H15B 112(2) . . ?
Tb1 C15 H15B 123(2) . . ?
H15A C15 H15B 108(3) . . ?
C17 C16 C21 115.8(3) . . ?
C17 C16 C15 121.8(2) . . ?
C21 C16 C15 122.2(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 N1 122.0(3) . . ?
C16 C17 N1 116.3(2) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Tb1 93.43(18) . . ?
C25 C24 H24A 116(2) . . ?
Tb1 C24 H24A 127(2) . . ?
C25 C24 H24B 116(2) . . ?
Tb1 C24 H24B 97(2) . . ?
H24A C24 H24B 107(3) . . ?
C26 C25 C30 115.5(3) . . ?
C26 C25 C24 122.6(3) . . ?
C30 C25 C24 121.5(3) . . ?
C26 C25 Tb1 77.49(16) . . ?
C30 C25 Tb1 137.05(19) . . ?
C24 C25 Tb1 57.34(15) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 N2 122.0(3) . . ?
C25 C26 N2 116.7(3) . . ?
C27 C26 Tb1 137.4(2) . . ?
C25 C26 Tb1 75.01(15) . . ?
N2 C26 Tb1 58.72(12) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 122.7(3) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 C15 2.467(3) . ?
Tb1 C24 2.496(3) . ?
Tb1 N2 2.557(2) . ?
Tb1 N1 2.564(2) . ?
Tb1 C1 2.650(2) . ?
Tb1 C13 2.655(3) . ?
Tb1 C2 2.674(2) . ?
Tb1 C8 2.692(3) . ?
Tb1 C7 2.716(2) . ?
Tb1 C25 2.959(3) . ?
Tb1 C26 2.991(3) . ?
N1 C17 1.462(3) . ?
N1 C23 1.475(4) . ?
N1 C22 1.490(3) . ?
N2 C26 1.468(4) . ?
N2 C31 1.481(4) . ?
N2 C32 1.485(4) . ?
C1 C13 1.415(4) . ?
C1 C2 1.420(4) . ?
C1 C14 1.506(4) . ?
C2 C7 1.411(3) . ?
C2 C3 1.499(4) . ?
C3 C4 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.504(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.417(4) . ?
C8 C13 1.412(4) . ?
C8 C9 1.498(14) . ?
C8 C9' 1.545(18) . ?
C9 C10 1.531(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.510(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.533(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' C10' 1.522(16) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.513(11) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.528(16) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13 1.519(19) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.472(4) . ?
C15 H15A 0.94(3) . ?
C15 H15B 0.94(3) . ?
C16 C17 1.408(4) . ?
C16 C21 1.412(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.447(4) . ?
C24 H24A 0.99(3) . ?
C24 H24B 0.97(3) . ?
C25 C26 1.415(4) . ?
C25 C30 1.422(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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
C13 C1 C2 C7 -0.7(3) . . . . ?
C14 C1 C2 C7 169.0(2) . . . . ?
Tb1 C1 C2 C7 -69.23(17) . . . . ?
C13 C1 C2 C3 -171.6(2) . . . . ?
C14 C1 C2 C3 -1.8(4) . . . . ?
Tb1 C1 C2 C3 119.9(3) . . . . ?
C13 C1 C2 Tb1 68.51(17) . . . . ?
C14 C1 C2 Tb1 -121.8(2) . . . . ?
C7 C2 C3 C4 14.6(4) . . . . ?
C1 C2 C3 C4 -175.8(3) . . . . ?
Tb1 C2 C3 C4 -80.8(3) . . . . ?
C2 C3 C4 C5 -45.7(4) . . . . ?
C3 C4 C5 C6 63.7(4) . . . . ?
C4 C5 C6 C7 -44.7(4) . . . . ?
C1 C2 C7 C8 1.1(3) . . . . ?
C3 C2 C7 C8 172.5(2) . . . . ?
Tb1 C2 C7 C8 -66.21(18) . . . . ?
C1 C2 C7 C6 -170.0(2) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
Tb1 C2 C7 C6 122.7(2) . . . . ?
C1 C2 C7 Tb1 67.32(17) . . . . ?
C3 C2 C7 Tb1 -121.3(2) . . . . ?
C5 C6 C7 C2 13.2(4) . . . . ?
C5 C6 C7 C8 -155.9(3) . . . . ?
C5 C6 C7 Tb1 105.9(3) . . . . ?
C2 C7 C8 C13 -1.1(3) . . . . ?
C6 C7 C8 C13 169.3(3) . . . . ?
Tb1 C7 C8 C13 -66.84(18) . . . . ?
C2 C7 C8 C9 -163.1(9) . . . . ?
C6 C7 C8 C9 7.3(10) . . . . ?
Tb1 C7 C8 C9 131.1(9) . . . . ?
C2 C7 C8 C9' -177.1(9) . . . . ?
C6 C7 C8 C9' -6.7(9) . . . . ?
Tb1 C7 C8 C9' 117.2(9) . . . . ?
C2 C7 C8 Tb1 65.77(17) . . . . ?
C6 C7 C8 Tb1 -123.8(3) . . . . ?
C13 C8 C9 C10 17.3(12) . . . . ?
C7 C8 C9 C10 178.0(7) . . . . ?
Tb1 C8 C9 C10 -73.1(11) . . . . ?
C8 C9 C10 C11 -47.6(15) . . . . ?
C9 C10 C11 C12 66.4(16) . . . . ?
C10 C11 C12 C13 -48.7(15) . . . . ?
C13 C8 C9' C10' 5.5(17) . . . . ?
C7 C8 C9' C10' -179.5(9) . . . . ?
Tb1 C8 C9' C10' -88.2(12) . . . . ?
C8 C9' C10' C11' -33.9(19) . . . . ?
C9' C10' C11' C12' 62(2) . . . . ?
C10' C11' C12' C13 -57(2) . . . . ?
C7 C8 C13 C1 0.6(3) . . . . ?
C9 C8 C13 C1 165.8(8) . . . . ?
C9' C8 C13 C1 176.1(10) . . . . ?
Tb1 C8 C13 C1 -67.90(18) . . . . ?
C7 C8 C13 C12' -176.6(10) . . . . ?
C9' C8 C13 C12' -1.1(13) . . . . ?
Tb1 C8 C13 C12' 114.9(10) . . . . ?
C7 C8 C13 C12 -170.4(9) . . . . ?
C9 C8 C13 C12 -5.3(11) . . . . ?
Tb1 C8 C13 C12 121.0(9) . . . . ?
C7 C8 C13 Tb1 68.52(18) . . . . ?
C9 C8 C13 Tb1 -126.3(8) . . . . ?
C9' C8 C13 Tb1 -116.0(10) . . . . ?
C2 C1 C13 C8 0.1(3) . . . . ?
C14 C1 C13 C8 -169.3(2) . . . . ?
Tb1 C1 C13 C8 69.09(18) . . . . ?
C2 C1 C13 C12' 176.2(14) . . . . ?
C14 C1 C13 C12' 6.8(14) . . . . ?
Tb1 C1 C13 C12' -114.8(14) . . . . ?
C2 C1 C13 C12 171.8(8) . . . . ?
C14 C1 C13 C12 2.4(9) . . . . ?
Tb1 C1 C13 C12 -119.2(8) . . . . ?
C2 C1 C13 Tb1 -69.03(17) . . . . ?
C14 C1 C13 Tb1 121.6(3) . . . . ?
C11' C12' C13 C8 25.5(16) . . . . ?
C11' C12' C13 C1 -150.5(8) . . . . ?
C11' C12' C13 Tb1 111.4(13) . . . . ?
C11 C12 C13 C8 20.8(13) . . . . ?
C11 C12 C13 C1 -149.2(7) . . . . ?
C11 C12 C13 Tb1 119.3(10) . . . . ?
Tb1 C15 C16 C17 -40.4(3) . . . . ?
Tb1 C15 C16 C21 135.3(2) . . . . ?
C21 C16 C17 C18 2.4(4) . . . . ?
C15 C16 C17 C18 178.4(2) . . . . ?
C21 C16 C17 N1 -177.3(2) . . . . ?
C15 C16 C17 N1 -1.3(3) . . . . ?
C23 N1 C17 C18 -23.8(3) . . . . ?
C22 N1 C17 C18 97.7(3) . . . . ?
Tb1 N1 C17 C18 -139.4(2) . . . . ?
C23 N1 C17 C16 155.9(2) . . . . ?
C22 N1 C17 C16 -82.5(3) . . . . ?
Tb1 N1 C17 C16 40.3(2) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
N1 C17 C18 C19 177.6(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 1.6(5) . . . . ?
C19 C20 C21 C16 -1.3(5) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
C15 C16 C21 C20 -176.7(3) . . . . ?
Tb1 C24 C25 C26 44.3(3) . . . . ?
Tb1 C24 C25 C30 -128.8(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 -173.9(3) . . . . ?
Tb1 C25 C26 C27 -136.8(3) . . . . ?
C30 C25 C26 N2 179.0(2) . . . . ?
C24 C25 C26 N2 5.5(4) . . . . ?
Tb1 C25 C26 N2 42.6(2) . . . . ?
C30 C25 C26 Tb1 136.5(2) . . . . ?
C24 C25 C26 Tb1 -37.0(2) . . . . ?
C31 N2 C26 C27 17.1(4) . . . . ?
C32 N2 C26 C27 -104.7(3) . . . . ?
Tb1 N2 C26 C27 129.5(3) . . . . ?
C31 N2 C26 C25 -162.2(2) . . . . ?
C32 N2 C26 C25 75.9(3) . . . . ?
Tb1 N2 C26 C25 -49.9(2) . . . . ?
C31 N2 C26 Tb1 -112.4(2) . . . . ?
C32 N2 C26 Tb1 125.8(2) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
N2 C26 C27 C28 -179.4(3) . . . . ?
Tb1 C26 C27 C28 -102.4(4) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C26 C25 C30 C29 0.5(4) . . . . ?
C24 C25 C30 C29 174.1(3) . . . . ?
Tb1 C25 C30 C29 99.7(4) . . . . ?
