#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:55:40 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243595.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_7243595
loop_
_publ_author_name
'Dailey, Maegan'
'Besson, Claire'
_publ_section_title
;
 Selective crystallization of four bis(phthalocyaninato)lanthanoid(iii)
 polymorphs
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7151
_journal_page_last               7161
_journal_paper_doi               10.1039/D1CE00936B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C64 H32 N16 Tb'
_chemical_formula_sum            'C64 H32 N16 Tb'
_chemical_formula_weight         1183.97
_chemical_name_common            'bis(phthalocyaninato) Tb(III)'
_chemical_name_systematic
'(phthalocyaninato)-(phthalocyaninato-radical) terbium (III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-08 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8136(6)
_cell_length_b                   10.5756(7)
_cell_length_c                   50.713(3)
_cell_measurement_reflns_used    8092
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      60.927
_cell_measurement_theta_min      4.691
_cell_volume                     4726.9(5)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service V6.2.132'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano. Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            109352
_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         30.498
_diffrn_reflns_theta_min         1.967
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, G. Sheldrick'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_recrystallization_method 'slow evaporation from CHCl3'
_exptl_crystal_size_max          0.917
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.123
_refine_diff_density_max         1.756
_refine_diff_density_min         -3.597
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 5040 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+10.0464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13340
_reflns_number_total             14410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00936b2.cif
_cod_data_source_block           TbPc2_P212121
_cod_depositor_comments
'Adding full bibliography for 7243585--7243607.cif.'
_cod_database_code               7243595
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.28892(3) 0.57098(2) 0.62420(2) 0.01228(5) Uani 1 1 d . . . . .
C1 C 0.3916(7) 0.8732(5) 0.63104(11) 0.0170(12) Uani 1 1 d . . . . .
N1 N 0.3209(6) 0.7760(5) 0.64398(9) 0.0158(11) Uani 1 1 d . . . . .
N2 N 0.2951(7) 0.7211(4) 0.69022(9) 0.0183(9) Uani 1 1 d . . . . .
C2 C 0.4783(7) 0.9511(5) 0.64988(12) 0.0183(12) Uani 1 1 d . . . . .
N3 N 0.1347(5) 0.5861(5) 0.66330(9) 0.0154(10) Uani 1 1 d . . . . .
C3 C 0.5729(7) 1.0523(6) 0.64690(12) 0.0249(14) Uani 1 1 d . . . . .
H3 H 0.590584 1.088277 0.630009 0.030 Uiso 1 1 calc R U . . .
N4 N -0.0646(5) 0.4357(5) 0.65271(9) 0.0178(9) Uani 1 1 d . . . . .
C4 C 0.6428(9) 1.1015(6) 0.66938(14) 0.0313(17) Uani 1 1 d . . . . .
H4 H 0.710480 1.170991 0.667779 0.038 Uiso 1 1 calc R U . . .
N5 N 0.0273(6) 0.5398(4) 0.61303(9) 0.0164(10) Uani 1 1 d . . . . .
C5 C 0.6143(8) 1.0499(6) 0.69397(13) 0.0282(15) Uani 1 1 d . . . . .
H5 H 0.660885 1.086428 0.709045 0.034 Uiso 1 1 calc R U . . .
N6 N 0.0272(6) 0.6133(5) 0.56770(10) 0.0166(10) Uani 1 1 d . . . . .
C6 C 0.5195(7) 0.9463(6) 0.69719(11) 0.0208(13) Uani 1 1 d . . . . .
H6 H 0.501584 0.910418 0.714072 0.025 Uiso 1 1 calc R U . . .
N7 N 0.2100(7) 0.7327(4) 0.59351(9) 0.0156(9) Uani 1 1 d . . . . .
C7 C 0.4519(7) 0.8974(5) 0.67463(12) 0.0187(12) Uani 1 1 d . . . . .
N9 N 0.5275(6) 0.6178(5) 0.60352(9) 0.0150(10) Uani 1 1 d . . . . .
C9 C 0.1947(7) 0.6283(5) 0.68676(11) 0.0181(12) Uani 1 1 d . . . . .
N8 N 0.3811(6) 0.9036(4) 0.60555(10) 0.0163(10) Uani 1 1 d . . . . .
C8 C 0.3491(7) 0.7903(6) 0.67029(12) 0.0184(12) Uani 1 1 d . . . . .
C10 C 0.1316(6) 0.5565(6) 0.70860(11) 0.0172(11) Uani 1 1 d . . . . .
N10 N 0.6744(5) 0.6845(5) 0.64190(9) 0.0175(11) Uani 1 1 d . . . . .
C11 C 0.1626(7) 0.5570(7) 0.73556(11) 0.0225(13) Uani 1 1 d . . . . .
H11 H 0.232923 0.615001 0.742997 0.027 Uiso 1 1 calc R U . . .
N11 N 0.4941(5) 0.5218(5) 0.65441(9) 0.0150(10) Uani 1 1 d . . . . .
N12 N 0.3744(6) 0.3611(5) 0.68095(9) 0.0170(10) Uani 1 1 d . . . . .
C12 C 0.0875(7) 0.4701(7) 0.75094(13) 0.0273(15) Uani 1 1 d . . . . .
H12 H 0.108455 0.467075 0.769306 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0184(8) 0.3865(6) 0.74040(12) 0.0241(14) Uani 1 1 d . . . . .
H13 H -0.070007 0.329302 0.751715 0.029 Uiso 1 1 calc R U . . .
N13 N 0.2827(7) 0.3492(4) 0.63573(8) 0.0156(9) Uani 1 1 d . . . . .
C14 C -0.0497(7) 0.3858(6) 0.71343(12) 0.0218(13) Uani 1 1 d . . . . .
H14 H -0.120798 0.328300 0.706041 0.026 Uiso 1 1 calc R U . . .
N14 N 0.1707(5) 0.2580(5) 0.59645(9) 0.0157(10) Uani 1 1 d . . . . .
C15 C 0.0270(7) 0.4719(6) 0.69794(12) 0.0170(12) Uani 1 1 d . . . . .
N15 N 0.3169(5) 0.4466(4) 0.58485(8) 0.0131(10) Uani 1 1 d . . . . .
C16 C 0.0287(7) 0.4948(6) 0.66913(11) 0.0165(12) Uani 1 1 d . . . . .
N16 N 0.4574(5) 0.5928(5) 0.55753(9) 0.0152(10) Uani 1 1 d . . . . .
C18 C -0.1780(6) 0.4027(5) 0.60910(11) 0.0165(12) Uani 1 1 d . . . . .
C17 C -0.0677(6) 0.4607(5) 0.62690(12) 0.0147(11) Uani 1 1 d . . . . .
C19 C -0.2935(8) 0.3182(5) 0.61292(11) 0.0227(12) Uani 1 1 d . . . . .
H19 H -0.318174 0.288596 0.630072 0.027 Uiso 1 1 calc R U . . .
C20 C -0.3737(7) 0.2770(6) 0.59082(13) 0.0241(13) Uani 1 1 d . . . . .
H20 H -0.451996 0.216018 0.592913 0.029 Uiso 1 1 calc R U . . .
C22 C -0.2272(7) 0.4119(5) 0.56187(11) 0.0193(12) Uani 1 1 d . . . . .
H22 H -0.205097 0.443831 0.544788 0.023 Uiso 1 1 calc R U . . .
C21 C -0.3414(7) 0.3231(6) 0.56589(13) 0.0236(14) Uani 1 1 d . . . . .
H21 H -0.398464 0.293651 0.551230 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1471(6) 0.4517(5) 0.58382(11) 0.0156(11) Uani 1 1 d . . . . .
C26 C 0.1728(7) 0.7922(6) 0.54999(12) 0.0185(13) Uani 1 1 d . . . . .
C25 C 0.1310(7) 0.7048(6) 0.57115(11) 0.0177(12) Uani 1 1 d . . . . .
C24 C -0.0216(7) 0.5410(5) 0.58732(12) 0.0155(12) Uani 1 1 d . . . . .
C27 C 0.1299(8) 0.8015(6) 0.52372(12) 0.0243(14) Uani 1 1 d . . . . .
H27 H 0.058379 0.744645 0.516251 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2990(9) 0.9804(6) 0.51969(12) 0.0281(14) Uani 1 1 d . . . . .
H29 H 0.343011 1.043871 0.508863 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3410(7) 0.9737(6) 0.54639(12) 0.0214(13) Uani 1 1 d . . . . .
H30 H 0.410870 1.031685 0.553972 0.026 Uiso 1 1 calc R U . . .
C31 C 0.2751(8) 0.8781(5) 0.56100(11) 0.0179(12) Uani 1 1 d . . . . .
C32 C 0.2938(8) 0.8401(5) 0.58879(11) 0.0162(11) Uani 1 1 d . . . . .
C33 C 0.5367(7) 0.6458(6) 0.57702(11) 0.0142(11) Uani 1 1 d . . . . .
C34 C 0.6519(7) 0.7435(6) 0.57259(12) 0.0177(12) Uani 1 1 d . . . . .
C35 C 0.6956(8) 0.8107(6) 0.55044(12) 0.0212(12) Uani 1 1 d . . . . .
H35 H 0.652812 0.794195 0.533598 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8052(8) 0.9034(6) 0.55408(11) 0.0246(14) Uani 1 1 d . . . . .
H36 H 0.837929 0.951148 0.539264 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8689(8) 0.9290(8) 0.57854(13) 0.0310(15) Uani 1 1 d . . . . .
H37 H 0.942023 0.994505 0.580196 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8261(7) 0.8591(6) 0.60083(12) 0.0248(14) Uani 1 1 d . . . . .
H38 H 0.870984 0.874068 0.617578 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7164(8) 0.7679(5) 0.59744(10) 0.0187(11) Uani 1 1 d . . . . .
C40 C 0.6380(7) 0.6862(6) 0.61613(11) 0.0157(12) Uani 1 1 d . . . . .
C41 C 0.6076(7) 0.6083(6) 0.65888(11) 0.0167(12) Uani 1 1 d . . . . .
C42 C 0.6490(7) 0.6048(5) 0.68721(11) 0.0179(12) Uani 1 1 d . . . . .
C43 C 0.7451(6) 0.6797(6) 0.70230(12) 0.0221(14) Uani 1 1 d . . . . .
H43 H 0.806985 0.742995 0.694496 0.027 Uiso 1 1 calc R U . . .
C44 C 0.7468(7) 0.6578(6) 0.72938(12) 0.0244(15) Uani 1 1 d . . . . .
H44 H 0.808552 0.708846 0.740435 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6595(7) 0.5625(8) 0.74043(12) 0.0292(14) Uani 1 1 d . . . . .
H45 H 0.664470 0.549191 0.758942 0.035 Uiso 1 1 calc R U . . .
C46 C 0.5649(7) 0.4856(6) 0.72547(12) 0.0240(14) Uani 1 1 d . . . . .
H46 H 0.506115 0.420161 0.733227 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5611(7) 0.5098(6) 0.69851(12) 0.0187(13) Uani 1 1 d . . . . .
C48 C 0.4676(7) 0.4581(5) 0.67724(11) 0.0157(12) Uani 1 1 d . . . . .
C49 C 0.2936(8) 0.3114(5) 0.66160(11) 0.0154(11) Uani 1 1 d . . . . .
C50 C 0.2056(8) 0.1936(5) 0.66518(11) 0.0162(11) Uani 1 1 d . . . . .
C51 C 0.1801(7) 0.1190(6) 0.68708(12) 0.0185(13) Uani 1 1 d . . . . .
H51 H 0.218195 0.142231 0.703927 0.022 Uiso 1 1 calc R U . . .
C52 C 0.0971(7) 0.0093(6) 0.68360(13) 0.0240(14) Uani 1 1 d . . . . .
H52 H 0.077614 -0.043783 0.698318 0.029 Uiso 1 1 calc R U . . .
C53 C 0.0421(8) -0.0244(7) 0.65906(14) 0.0310(16) Uani 1 1 d . . . . .
H53 H -0.014443 -0.100398 0.657235 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0679(8) 0.0510(7) 0.63690(12) 0.0262(15) Uani 1 1 d . . . . .
H54 H 0.030359 0.027616 0.620033 0.031 Uiso 1 1 calc R U . . .
C55 C 0.1500(7) 0.1604(6) 0.64044(11) 0.0166(12) Uani 1 1 d . . . . .
C56 C 0.2004(6) 0.2602(4) 0.62224(12) 0.0148(10) Uani 1 1 d . . . . .
C57 C 0.2270(7) 0.3429(5) 0.57965(11) 0.0170(11) Uani 1 1 d . . . . .
C58 C 0.2001(8) 0.3334(5) 0.55107(11) 0.0161(11) Uani 1 1 d . . . . .
C59 C 0.1118(8) 0.2537(6) 0.53607(12) 0.0227(13) Uani 1 1 d . . . . .
H59 H 0.055432 0.186834 0.543847 0.027 Uiso 1 1 calc R U . . .
C60 C 0.1086(8) 0.2756(7) 0.50901(13) 0.0274(15) Uani 1 1 d . . . . .
H60 H 0.047916 0.223001 0.498071 0.033 Uiso 1 1 calc R U . . .
C61 C 0.1926(9) 0.3729(6) 0.49764(12) 0.0291(15) Uani 1 1 d . . . . .
H61 H 0.187508 0.385199 0.479107 0.035 Uiso 1 1 calc R U . . .
C62 C 0.2843(8) 0.4531(5) 0.51278(11) 0.0211(12) Uani 1 1 d . . . . .
H62 H 0.341811 0.519245 0.504984 0.025 Uiso 1 1 calc R U . . .
C63 C 0.2867(7) 0.4309(6) 0.53977(9) 0.0182(10) Uani 1 1 d . . . . .
C64 C 0.3602(7) 0.4978(5) 0.56126(11) 0.0160(11) Uani 1 1 d . . . . .
C28 C 0.1955(9) 0.8973(6) 0.50870(12) 0.0271(14) Uani 1 1 d . . . . .
H28 H 0.168763 0.905770 0.490642 0.032 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
N5 Tb01 N9 140.13(16) . . ?
N5 Tb01 N15 80.05(15) . . ?
N9 Tb01 N15 70.15(16) . . ?
N5 Tb01 N1 109.58(16) . . ?
N9 Tb01 N1 83.90(16) . . ?
N15 Tb01 N1 145.88(16) . . ?
N5 Tb01 N3 70.17(16) . . ?
N9 Tb01 N3 147.11(16) . . ?
N15 Tb01 N3 141.05(17) . . ?
N1 Tb01 N3 70.30(17) . . ?
N5 Tb01 N7 70.60(17) . . ?
N9 Tb01 N7 79.91(18) . . ?
N15 Tb01 N7 83.22(15) . . ?
N1 Tb01 N7 70.39(15) . . ?
N3 Tb01 N7 108.71(17) . . ?
N5 Tb01 N13 84.38(18) . . ?
N9 Tb01 N13 109.00(18) . . ?
N15 Tb01 N13 70.85(15) . . ?
N1 Tb01 N13 140.90(16) . . ?
N3 Tb01 N13 81.53(17) . . ?
N7 Tb01 N13 146.75(16) . . ?
N5 Tb01 N11 146.79(16) . . ?
N9 Tb01 N11 70.57(16) . . ?
N15 Tb01 N11 109.31(15) . . ?
N1 Tb01 N11 80.93(16) . . ?
N3 Tb01 N11 85.14(16) . . ?
N7 Tb01 N11 140.66(18) . . ?
N13 Tb01 N11 69.90(17) . . ?
N8 C1 N1 127.8(5) . . ?
N8 C1 C2 121.9(5) . . ?
N1 C1 C2 110.2(5) . . ?
C8 N1 C1 107.6(5) . . ?
C8 N1 Tb01 121.9(4) . . ?
C1 N1 Tb01 122.0(4) . . ?
C9 N2 C8 122.7(5) . . ?
C3 C2 C7 121.3(6) . . ?
C3 C2 C1 133.0(6) . . ?
C7 C2 C1 105.6(5) . . ?
C16 N3 C9 107.6(5) . . ?
C16 N3 Tb01 120.9(4) . . ?
C9 N3 Tb01 121.0(4) . . ?
C2 C3 C4 118.1(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C16 N4 C17 122.3(5) . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C24 N5 C17 107.4(5) . . ?
C24 N5 Tb01 121.7(4) . . ?
C17 N5 Tb01 123.2(4) . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C24 N6 C25 122.6(5) . . ?
C5 C6 C7 117.1(6) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C25 N7 C32 107.9(5) . . ?
C25 N7 Tb01 122.0(4) . . ?
C32 N7 Tb01 122.8(4) . . ?
C6 C7 C2 121.1(6) . . ?
C6 C7 C8 132.5(6) . . ?
C2 C7 C8 106.4(5) . . ?
C40 N9 C33 107.4(5) . . ?
C40 N9 Tb01 121.8(4) . . ?
C33 N9 Tb01 121.4(4) . . ?
N2 C9 N3 127.4(5) . . ?
N2 C9 C10 122.6(5) . . ?
N3 C9 C10 110.0(5) . . ?
C32 N8 C1 122.5(5) . . ?
N2 C8 N1 127.8(6) . . ?
N2 C8 C7 122.0(5) . . ?
N1 C8 C7 110.2(5) . . ?
C15 C10 C11 120.9(6) . . ?
C15 C10 C9 107.0(5) . . ?
C11 C10 C9 132.1(6) . . ?
C41 N10 C40 122.4(5) . . ?
C12 C11 C10 117.3(6) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C48 N11 C41 108.3(5) . . ?
C48 N11 Tb01 121.1(4) . . ?
C41 N11 Tb01 120.3(4) . . ?
C49 N12 C48 122.4(5) . . ?
C11 C12 C13 121.9(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C56 N13 C49 108.2(5) . . ?
C56 N13 Tb01 123.9(4) . . ?
C49 N13 Tb01 120.8(3) . . ?
C15 C14 C13 117.2(6) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C57 N14 C56 122.8(5) . . ?
C14 C15 C10 121.8(6) . . ?
C14 C15 C16 132.4(6) . . ?
C10 C15 C16 105.7(5) . . ?
C64 N15 C57 107.9(5) . . ?
C64 N15 Tb01 122.6(4) . . ?
C57 N15 Tb01 122.4(3) . . ?
N4 C16 N3 128.1(5) . . ?
N4 C16 C15 122.4(6) . . ?
N3 C16 C15 109.5(5) . . ?
C33 N16 C64 123.2(5) . . ?
C19 C18 C23 120.8(5) . . ?
C19 C18 C17 133.0(5) . . ?
C23 C18 C17 106.2(5) . . ?
N4 C17 N5 127.5(5) . . ?
N4 C17 C18 122.4(5) . . ?
N5 C17 C18 110.1(5) . . ?
C18 C19 C20 117.9(6) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C23 C22 C21 117.2(5) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C22 C23 C18 121.4(5) . . ?
C22 C23 C24 132.7(5) . . ?
C18 C23 C24 105.8(5) . . ?
C27 C26 C31 120.9(6) . . ?
C27 C26 C25 132.9(6) . . ?
C31 C26 C25 106.3(5) . . ?
N6 C25 N7 127.7(5) . . ?
N6 C25 C26 122.1(5) . . ?
N7 C25 C26 110.2(5) . . ?
N6 C24 N5 128.0(5) . . ?
N6 C24 C23 121.7(5) . . ?
N5 C24 C23 110.2(5) . . ?
C26 C27 C28 117.6(6) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C28 C29 C30 122.0(6) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 116.3(6) . . ?
C31 C30 H30 121.9 . . ?
C29 C30 H30 121.9 . . ?
C30 C31 C26 122.2(5) . . ?
C30 C31 C32 131.6(6) . . ?
C26 C31 C32 106.1(5) . . ?
N8 C32 N7 128.1(5) . . ?
N8 C32 C31 122.6(6) . . ?
N7 C32 C31 109.3(5) . . ?
N16 C33 N9 127.0(5) . . ?
N16 C33 C34 123.1(5) . . ?
N9 C33 C34 110.0(5) . . ?
C35 C34 C39 121.4(6) . . ?
C35 C34 C33 132.8(6) . . ?
C39 C34 C33 105.8(5) . . ?
C34 C35 C36 116.6(6) . . ?
C34 C35 H35 121.7 . . ?
C36 C35 H35 121.7 . . ?
C37 C36 C35 122.5(6) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 117.2(6) . . ?
C39 C38 H38 121.4 . . ?
C37 C38 H38 121.4 . . ?
C38 C39 C34 121.6(5) . . ?
C38 C39 C40 131.9(6) . . ?
C34 C39 C40 106.4(6) . . ?
N10 C40 N9 127.9(5) . . ?
N10 C40 C39 121.8(6) . . ?
N9 C40 C39 110.3(5) . . ?
N10 C41 N11 128.6(5) . . ?
N10 C41 C42 122.6(5) . . ?
N11 C41 C42 108.8(5) . . ?
C43 C42 C47 121.6(6) . . ?
C43 C42 C41 132.0(6) . . ?
C47 C42 C41 106.3(5) . . ?
C42 C43 C44 117.1(6) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 122.5(6) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 116.3(6) . . ?
C45 C46 H46 121.8 . . ?
C47 C46 H46 121.8 . . ?
C46 C47 C42 121.6(6) . . ?
C46 C47 C48 132.0(6) . . ?
C42 C47 C48 106.2(5) . . ?
N12 C48 N11 127.6(5) . . ?
N12 C48 C47 122.2(5) . . ?
N11 C48 C47 110.2(5) . . ?
N12 C49 N13 129.0(6) . . ?
N12 C49 C50 121.8(5) . . ?
N13 C49 C50 109.0(5) . . ?
C51 C50 C55 121.6(6) . . ?
C51 C50 C49 131.7(5) . . ?
C55 C50 C49 106.7(5) . . ?
C50 C51 C52 117.5(6) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
C53 C52 C51 121.2(6) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 121.3(6) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 117.4(6) . . ?
C55 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
C54 C55 C50 121.0(6) . . ?
C54 C55 C56 132.9(6) . . ?
C50 C55 C56 106.1(5) . . ?
N14 C56 N13 127.2(5) . . ?
N14 C56 C55 122.9(5) . . ?
N13 C56 C55 109.8(5) . . ?
N14 C57 N15 128.9(5) . . ?
N14 C57 C58 121.5(5) . . ?
N15 C57 C58 109.6(5) . . ?
C59 C58 C63 122.1(5) . . ?
C59 C58 C57 132.6(6) . . ?
C63 C58 C57 105.3(5) . . ?
C58 C59 C60 117.1(6) . . ?
C58 C59 H59 121.5 . . ?
C60 C59 H59 121.5 . . ?
C59 C60 C61 121.3(6) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C60 C61 C62 121.8(6) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 116.5(6) . . ?
C63 C62 H62 121.7 . . ?
C61 C62 H62 121.7 . . ?
C62 C63 C58 121.1(6) . . ?
C62 C63 C64 131.6(6) . . ?
C58 C63 C64 107.1(5) . . ?
N16 C64 N15 127.0(5) . . ?
N16 C64 C63 123.2(5) . . ?
N15 C64 C63 109.8(5) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
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
Tb01 N5 2.397(5) . ?
Tb01 N9 2.401(5) . ?
Tb01 N15 2.403(4) . ?
Tb01 N1 2.405(5) . ?
Tb01 N3 2.409(5) . ?
Tb01 N7 2.415(5) . ?
Tb01 N13 2.418(5) . ?
Tb01 N11 2.427(5) . ?
C1 N8 1.335(7) . ?
C1 N1 1.371(7) . ?
C1 C2 1.475(8) . ?
N1 C8 1.366(7) . ?
N2 C9 1.332(8) . ?
N2 C8 1.335(8) . ?
C2 C3 1.365(9) . ?
C2 C7 1.397(8) . ?
N3 C16 1.376(8) . ?
N3 C9 1.377(7) . ?
C3 C4 1.396(9) . ?
C3 H3 0.9500 . ?
N4 C16 1.327(8) . ?
N4 C17 1.336(7) . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
N5 C24 1.374(7) . ?
N5 C17 1.377(7) . ?
C5 C6 1.387(9) . ?
C5 H5 0.9500 . ?
N6 C24 1.326(7) . ?
N6 C25 1.342(8) . ?
C6 C7 1.390(8) . ?
C6 H6 0.9500 . ?
N7 C25 1.363(7) . ?
N7 C32 1.376(8) . ?
C7 C8 1.467(8) . ?
N9 C40 1.371(8) . ?
N9 C33 1.379(7) . ?
C9 C10 1.454(8) . ?
N8 C32 1.329(8) . ?
C10 C15 1.393(9) . ?
C10 C11 1.394(8) . ?
N10 C41 1.318(7) . ?
N10 C40 1.346(7) . ?
C11 C12 1.375(9) . ?
C11 H11 0.9500 . ?
N11 C48 1.360(7) . ?
N11 C41 1.374(7) . ?
N12 C49 1.322(7) . ?
N12 C48 1.327(8) . ?
C12 C13 1.392(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
N13 C56 1.371(7) . ?
N13 C49 1.375(7) . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
N14 C57 1.334(7) . ?
N14 C56 1.334(7) . ?
C15 C16 1.481(8) . ?
N15 C64 1.368(7) . ?
N15 C57 1.378(8) . ?
N16 C33 1.334(7) . ?
N16 C64 1.334(8) . ?
C18 C19 1.368(9) . ?
C18 C23 1.409(8) . ?
C18 C17 1.462(8) . ?
C19 C20 1.395(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(9) . ?
C20 H20 0.9500 . ?
C22 C23 1.383(8) . ?
C22 C21 1.392(9) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.465(8) . ?
C26 C27 1.388(8) . ?
C26 C31 1.396(9) . ?
C26 C25 1.463(8) . ?
C27 C28 1.393(9) . ?
C27 H27 0.9500 . ?
C29 C28 1.384(10) . ?
C29 C30 1.406(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.474(7) . ?
C33 C34 1.466(8) . ?
C34 C35 1.384(8) . ?
C34 C39 1.406(8) . ?
C35 C36 1.389(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.456(8) . ?
C41 C42 1.483(8) . ?
C42 C43 1.389(8) . ?
C42 C47 1.392(8) . ?
C43 C44 1.393(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.463(8) . ?
C49 C50 1.478(8) . ?
C50 C51 1.381(8) . ?
C50 C55 1.391(8) . ?
C51 C52 1.383(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.471(8) . ?
C57 C58 1.473(7) . ?
C58 C59 1.376(8) . ?
C58 C63 1.406(9) . ?
C59 C60 1.392(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.401(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.451(8) . ?
C28 H28 0.9500 . ?
