#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502663.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_4502663
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin Framework Solids. Hybrid Supramolecular Assembly Modes of
 Tetrapyridylporphyrin and Aqua Nitrates of Lanthanoid Ions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1823
_journal_paper_doi               10.1021/cg901505m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H30 N11 O11 Tb, C6 H4 Cl2'
_chemical_formula_sum            'C46 H34 Cl2 N11 O11 Tb'
_chemical_formula_weight         1146.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0599(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8615(3)
_cell_length_b                   30.5798(9)
_cell_length_c                   30.3077(8)
_cell_measurement_reflns_used    13782
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     11657.0(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            60056
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         14172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+2.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                9848
_reflns_number_total             14172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901505m_si_001.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4502663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2777(5) 0.02229(15) 0.19223(16) 0.0423(15) Uani 1 1 d . . .
H1 H 0.2943 0.0407 0.2180 0.051 Uiso 1 1 calc R . .
C2 C 0.2482(5) 0.03604(15) 0.14626(15) 0.0327(13) Uani 1 1 d . . .
C3 C 0.2437(4) 0.07950(14) 0.13158(15) 0.0301(12) Uani 1 1 d . . .
C4 C 0.2191(4) 0.09337(15) 0.08645(15) 0.0293(11) Uani 1 1 d . . .
C5 C 0.2277(4) 0.13765(15) 0.07097(16) 0.0345(12) Uani 1 1 d . . .
H5 H 0.2501 0.1624 0.0894 0.041 Uiso 1 1 calc R . .
C6 C 0.1986(4) 0.13736(15) 0.02624(16) 0.0341(12) Uani 1 1 d . . .
H6 H 0.1983 0.1618 0.0069 0.041 Uiso 1 1 calc R . .
C7 C 0.1675(4) 0.09356(15) 0.01223(15) 0.0320(12) Uani 1 1 d . . .
C8 C 0.1269(4) 0.07937(16) -0.03229(15) 0.0312(12) Uani 1 1 d . . .
C9 C 0.1021(4) 0.03625(15) -0.04545(14) 0.0309(12) Uani 1 1 d . . .
C10 C 0.0507(5) 0.02224(16) -0.09001(16) 0.0417(14) Uani 1 1 d . . .
H10 H 0.0220 0.0406 -0.1148 0.050 Uiso 1 1 calc R . .
N11 N 0.2310(5) 0.0000 0.11934(17) 0.0321(14) Uani 1 2 d S . .
H11 H 0.2121 0.0000 0.0897 0.038 Uiso 0.50 2 calc SPR . .
N12 N 0.1837(3) 0.06696(12) 0.05010(12) 0.0308(10) Uani 1 1 d . . .
H12 H 0.1732 0.0385 0.0506 0.037 Uiso 0.50 1 calc PR . .
N13 N 0.1255(5) 0.0000 -0.01870(18) 0.0328(14) Uani 1 2 d S . .
H13 H 0.1512 0.0000 0.0106 0.039 Uiso 0.50 2 calc SPR . .
C14 C 0.2633(4) 0.11488(14) 0.16618(14) 0.0281(11) Uani 1 1 d . . .
C15 C 0.1795(4) 0.13316(15) 0.18145(16) 0.0308(11) Uani 1 1 d . . .
H15 H 0.1100 0.1215 0.1721 0.037 Uiso 1 1 calc R . .
C16 C 0.1967(4) 0.16853(15) 0.21045(16) 0.0296(11) Uani 1 1 d . . .
H16 H 0.1376 0.1804 0.2206 0.036 Uiso 1 1 calc R . .
N17 N 0.2915(3) 0.18692(12) 0.22491(12) 0.0250(9) Uani 1 1 d . . .
C18 C 0.3732(4) 0.16803(16) 0.21138(17) 0.0330(12) Uani 1 1 d . . .
H18 H 0.4423 0.1797 0.2221 0.040 Uiso 1 1 calc R . .
C19 C 0.3631(4) 0.13244(16) 0.18263(17) 0.0375(13) Uani 1 1 d . . .
H19 H 0.4240 0.1202 0.1743 0.045 Uiso 1 1 calc R . .
C20 C 0.1112(4) 0.11319(15) -0.06838(15) 0.0339(12) Uani 1 1 d . . .
C21 C 0.1696(5) 0.11034(17) -0.10203(16) 0.0393(13) Uani 1 1 d . . .
H21 H 0.2179 0.0869 -0.1022 0.047 Uiso 1 1 calc R . .
C22 C 0.1567(5) 0.14186(16) -0.13514(16) 0.0382(13) Uani 1 1 d . . .
H22 H 0.1989 0.1399 -0.1573 0.046 Uiso 1 1 calc R . .
N23 N 0.0885(3) 0.17481(13) -0.13782(13) 0.0328(10) Uani 1 1 d . . .
C24 C 0.0331(4) 0.17788(17) -0.10509(16) 0.0342(12) Uani 1 1 d . . .
H24 H -0.0148 0.2016 -0.1057 0.041 Uiso 1 1 calc R . .
C25 C 0.0432(4) 0.14759(16) -0.07025(15) 0.0332(12) Uani 1 1 d . . .
H25 H 0.0026 0.1509 -0.0477 0.040 Uiso 1 1 calc R . .
C26 C 0.5091(4) 0.47769(15) 0.34015(16) 0.0332(12) Uani 1 1 d . . .
H26 H 0.4647 0.4593 0.3190 0.040 Uiso 1 1 calc R . .
C27 C 0.5886(4) 0.46372(14) 0.37809(15) 0.0283(11) Uani 1 1 d . . .
C28 C 0.6125(4) 0.42017(14) 0.39090(14) 0.0246(10) Uani 1 1 d . . .
C29 C 0.6861(4) 0.40621(14) 0.42934(14) 0.0251(10) Uani 1 1 d . . .
C30 C 0.7088(4) 0.36132(15) 0.44184(15) 0.0298(11) Uani 1 1 d . . .
H30 H 0.6800 0.3363 0.4251 0.036 Uiso 1 1 calc R . .
C31 C 0.7791(4) 0.36139(15) 0.48198(15) 0.0294(11) Uani 1 1 d . . .
H31 H 0.8077 0.3365 0.4990 0.035 Uiso 1 1 calc R . .
C32 C 0.8020(4) 0.40657(14) 0.49377(14) 0.0237(10) Uani 1 1 d . . .
C33 C 0.8713(4) 0.42039(14) 0.53341(14) 0.0241(10) Uani 1 1 d . . .
C34 C 0.9002(4) 0.46326(14) 0.54560(14) 0.0263(11) Uani 1 1 d . . .
C35 C 0.9671(5) 0.47761(15) 0.58589(16) 0.0400(14) Uani 1 1 d . . .
H35 H 1.0055 0.4594 0.6090 0.048 Uiso 1 1 calc R . .
N36 N 0.6359(4) 0.5000 0.40000(16) 0.0230(12) Uani 1 2 d S . .
H36 H 0.6879 0.5000 0.4240 0.028 Uiso 0.50 2 calc SPR . .
N37 N 0.7452(3) 0.43366(12) 0.46115(12) 0.0242(9) Uani 1 1 d . . .
H37 H 0.7463 0.4624 0.4607 0.029 Uiso 0.50 1 calc PR . .
N38 N 0.8611(4) 0.5000 0.52044(17) 0.0236(12) Uani 1 2 d S . .
H38 H 0.8192 0.5000 0.4935 0.028 Uiso 0.50 2 calc SPR . .
C39 C 0.5497(4) 0.38548(14) 0.36194(15) 0.0269(11) Uani 1 1 d . . .
C40 C 0.4844(4) 0.35724(15) 0.37909(16) 0.0314(12) Uani 1 1 d . . .
H40 H 0.4803 0.3591 0.4100 0.038 Uiso 1 1 calc R . .
C41 C 0.4249(4) 0.32616(15) 0.35167(16) 0.0299(11) Uani 1 1 d . . .
H41 H 0.3809 0.3070 0.3644 0.036 Uiso 1 1 calc R . .
N42 N 0.4268(3) 0.32204(11) 0.30739(11) 0.0216(8) Uani 1 1 d . . .
C43 C 0.4897(4) 0.34927(14) 0.29085(15) 0.0265(11) Uani 1 1 d . . .
H43 H 0.4923 0.3468 0.2599 0.032 Uiso 1 1 calc R . .
C44 C 0.5522(4) 0.38136(14) 0.31652(14) 0.0263(11) Uani 1 1 d . . .
H44 H 0.5957 0.4001 0.3031 0.032 Uiso 1 1 calc R . .
C45 C 0.9155(4) 0.38586(13) 0.56778(14) 0.0226(10) Uani 1 1 d . . .
C46 C 1.0205(4) 0.37660(18) 0.57956(18) 0.0412(13) Uani 1 1 d . . .
H46 H 1.0699 0.3911 0.5653 0.049 Uiso 1 1 calc R . .
C47 C 1.0551(5) 0.34541(19) 0.6129(2) 0.0502(16) Uani 1 1 d . . .
H47 H 1.1290 0.3389 0.6203 0.060 Uiso 1 1 calc R . .
N48 N 0.9917(4) 0.32410(14) 0.63515(14) 0.0357(10) Uani 1 1 d . . .
C49 C 0.8886(5) 0.33254(18) 0.62150(18) 0.0453(14) Uani 1 1 d . . .
H49 H 0.8400 0.3168 0.6352 0.054 Uiso 1 1 calc R . .
C50 C 0.8477(4) 0.36300(17) 0.58833(17) 0.0390(13) Uani 1 1 d . . .
H50 H 0.7732 0.3678 0.5801 0.047 Uiso 1 1 calc R . .
Tb Tb 0.306266(17) 0.265317(6) 0.256920(7) 0.01835(7) Uani 1 1 d . . .
O51 O 0.4658(2) 0.22844(9) 0.29100(9) 0.0230(7) Uani 1 1 d . . .
H51A H 0.4807 0.2110 0.3155 0.035 Uiso 1 1 d R . .
H51B H 0.5272 0.2423 0.2905 0.035 Uiso 1 1 d R . .
O52 O 0.4353(2) 0.27776(9) 0.21385(9) 0.0226(7) Uani 1 1 d . . .
H52A H 0.4954 0.2629 0.2132 0.034 Uiso 1 1 d R . .
H52B H 0.4273 0.2937 0.1886 0.034 Uiso 1 1 d R . .
N53 N 0.2010(3) 0.34857(13) 0.25847(14) 0.0314(10) Uani 1 1 d . . .
O54 O 0.2577(3) 0.34043(9) 0.22969(10) 0.0257(7) Uani 1 1 d . . .
O55 O 0.1979(3) 0.31886(10) 0.28730(10) 0.0285(7) Uani 1 1 d . . .
O56 O 0.1500(3) 0.38225(12) 0.25691(15) 0.0559(11) Uani 1 1 d . . .
N57 N 0.1372(3) 0.27055(12) 0.17161(13) 0.0279(9) Uani 1 1 d . . .
O58 O 0.1190(3) 0.26733(10) 0.21106(10) 0.0279(7) Uani 1 1 d . . .
O59 O 0.2329(3) 0.26752(11) 0.16852(11) 0.0335(8) Uani 1 1 d . . .
O60 O 0.0642(3) 0.27655(12) 0.13912(11) 0.0429(9) Uani 1 1 d . . .
N61 N 0.2120(3) 0.22777(11) 0.33014(12) 0.0238(8) Uani 1 1 d . . .
O62 O 0.1602(2) 0.22779(9) 0.28957(10) 0.0249(7) Uani 1 1 d . . .
O63 O 0.3074(2) 0.24059(10) 0.33595(10) 0.0272(7) Uani 1 1 d . . .
O64 O 0.1714(3) 0.21686(12) 0.36130(11) 0.0357(8) Uani 1 1 d . . .
Cl1 Cl 1.02075(16) 0.05138(5) 0.21492(5) 0.0641(5) Uani 1 1 d . . .
C65 C 0.9050(6) 0.02273(17) 0.21510(17) 0.0495(17) Uani 1 1 d . . .
C66 C 0.8121(7) 0.04513(19) 0.2155(2) 0.060(2) Uani 1 1 d . . .
H66 H 0.8126 0.0762 0.2163 0.072 Uiso 1 1 calc R . .
C67 C 0.7185(7) 0.0227(2) 0.2146(3) 0.075(2) Uani 1 1 d . . .
H67 H 0.6543 0.0383 0.2140 0.091 Uiso 1 1 calc R . .
Cl2 Cl 0.2995(4) -0.05210(18) 0.31713(16) 0.0527(11) Uani 0.50 1 d P A 1
Cl3 Cl 0.5183(5) -0.04644(18) 0.2880(2) 0.0746(17) Uani 0.50 1 d P B 1
C68 C 0.3520(5) 0.0000 0.30894(19) 0.0387(19) Uani 1 2 d SG . 2
C69 C 0.4497(5) 0.00013(19) 0.2962(2) 0.046(2) Uani 1 2 d SG . 2
C70 C 0.4948(6) 0.0415(3) 0.2902(3) 0.032(5) Uani 0.50 1 d PG . 2
H70 H 0.5615 0.0430 0.2815 0.038 Uiso 0.50 1 calc PR . 2
C71 C 0.4423(8) 0.07986(18) 0.2970(3) 0.044(3) Uani 0.50 1 d PG . 2
H71 H 0.4731 0.1074 0.2929 0.053 Uiso 0.50 1 calc PR . 2
C72 C 0.3446(7) 0.077918(14) 0.3097(3) 0.046(3) Uani 0.50 1 d PG . 2
H72 H 0.3088 0.1041 0.3144 0.056 Uiso 0.50 1 calc PR . 2
C73 C 0.2995(5) 0.03762(10) 0.3157(3) 0.020(4) Uani 0.50 1 d PG . 2
H73 H 0.2328 0.0362 0.3244 0.025 Uiso 0.50 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 C1 C2 107.1(3) 6 .
C1 C1 H1 126.4 6 .
C2 C1 H1 126.4 . .
N11 C2 C3 126.0(4) . .
N11 C2 C1 108.8(4) . .
C3 C2 C1 125.1(4) . .
C4 C3 C2 125.7(4) . .
C4 C3 C14 115.9(4) . .
C2 C3 C14 118.4(4) . .
N12 C4 C3 125.2(4) . .
N12 C4 C5 109.1(4) . .
C3 C4 C5 125.6(4) . .
C6 C5 C4 107.5(4) . .
C6 C5 H5 126.3 . .
C4 C5 H5 126.3 . .
C5 C6 C7 108.0(4) . .
C5 C6 H6 126.0 . .
C7 C6 H6 126.0 . .
N12 C7 C8 125.0(4) . .
N12 C7 C6 108.5(4) . .
C8 C7 C6 126.5(4) . .
C9 C8 C7 125.6(4) . .
C9 C8 C20 117.3(4) . .
C7 C8 C20 117.1(4) . .
N13 C9 C8 125.9(4) . .
N13 C9 C10 108.4(4) . .
C8 C9 C10 125.6(4) . .
C10 C10 C9 107.3(3) 6 .
C10 C10 H10 126.3 6 .
C9 C10 H10 126.3 . .
C2 N11 C2 108.1(5) . 6
C2 N11 H11 126.0 . .
C2 N11 H11 126.0 6 .
C4 N12 C7 106.7(4) . .
C4 N12 H12 126.6 . .
C7 N12 H12 126.6 . .
C9 N13 C9 108.1(5) . 6
C9 N13 H13 125.9 . .
C9 N13 H13 125.9 6 .
C19 C14 C15 117.0(4) . .
C19 C14 C3 122.8(5) . .
C15 C14 C3 120.1(5) . .
C16 C15 C14 119.9(5) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
N17 C16 C15 123.6(5) . .
N17 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
C16 N17 C18 116.2(4) . .
C16 N17 Tb 120.4(3) . .
C18 N17 Tb 121.1(3) . .
N17 C18 C19 123.8(5) . .
N17 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C18 C19 C14 119.4(5) . .
C18 C19 H19 120.3 . .
C14 C19 H19 120.3 . .
C25 C20 C21 117.3(4) . .
C25 C20 C8 123.7(5) . .
C21 C20 C8 119.0(5) . .
C22 C21 C20 119.3(5) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N23 C22 C21 123.6(5) . .
N23 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C22 N23 C24 117.0(4) . .
N23 C24 C25 122.4(5) . .
N23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C20 C25 C24 120.2(5) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C26 C26 C27 107.3(3) 6_565 .
C26 C26 H26 126.3 6_565 .
C27 C26 H26 126.3 . .
N36 C27 C28 125.8(4) . .
N36 C27 C26 108.5(4) . .
C28 C27 C26 125.6(4) . .
C27 C28 C29 126.1(4) . .
C27 C28 C39 116.7(4) . .
C29 C28 C39 117.2(4) . .
N37 C29 C28 124.8(4) . .
N37 C29 C30 110.2(4) . .
C28 C29 C30 125.0(4) . .
C31 C30 C29 107.2(4) . .
C31 C30 H30 126.4 . .
C29 C30 H30 126.4 . .
C30 C31 C32 106.7(4) . .
C30 C31 H31 126.7 . .
C32 C31 H31 126.7 . .
N37 C32 C33 125.5(4) . .
N37 C32 C31 110.4(4) . .
C33 C32 C31 124.1(4) . .
C34 C33 C32 126.7(4) . .
C34 C33 C45 115.8(4) . .
C32 C33 C45 117.4(4) . .
N38 C34 C33 124.7(4) . .
N38 C34 C35 108.0(4) . .
C33 C34 C35 127.2(4) . .
C35 C35 C34 108.2(3) 6_565 .
C35 C35 H35 125.9 6_565 .
C34 C35 H35 125.9 . .
C27 N36 C27 108.3(5) 6_565 .
C27 N36 H36 125.9 6_565 .
C27 N36 H36 125.9 . .
C32 N37 C29 105.5(4) . .
C32 N37 H37 127.2 . .
C29 N37 H37 127.2 . .
C34 N38 C34 107.7(5) . 6_565
C34 N38 H38 126.2 . .
C34 N38 H38 126.2 6_565 .
C40 C39 C44 117.3(4) . .
C40 C39 C28 121.2(4) . .
C44 C39 C28 121.5(4) . .
C41 C40 C39 120.5(4) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
N42 C41 C40 122.5(5) . .
N42 C41 H41 118.8 . .
C40 C41 H41 118.8 . .
C43 N42 C41 117.0(4) . .
C43 N42 Tb 122.1(3) . .
C41 N42 Tb 120.9(3) . .
N42 C43 C44 123.7(4) . .
N42 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C39 C44 C43 119.1(4) . .
C39 C44 H44 120.5 . .
C43 C44 H44 120.5 . .
C46 C45 C50 118.0(4) . .
C46 C45 C33 122.7(4) . .
C50 C45 C33 119.3(4) . .
C45 C46 C47 119.0(5) . .
C45 C46 H46 120.5 . .
C47 C46 H46 120.5 . .
N48 C47 C46 124.4(5) . .
N48 C47 H47 117.8 . .
C46 C47 H47 117.8 . .
C49 N48 C47 115.1(4) . .
N48 C49 C50 123.9(5) . .
N48 C49 H49 118.1 . .
C50 C49 H49 118.1 . .
C45 C50 C49 119.5(5) . .
C45 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
O52 Tb O51 70.88(10) . .
O52 Tb O55 128.63(10) . .
O51 Tb O55 131.30(10) . .
O52 Tb O54 79.79(10) . .
O51 Tb O54 135.95(10) . .
O55 Tb O54 51.81(10) . .
O52 Tb O63 135.74(10) . .
O51 Tb O63 67.08(10) . .
O55 Tb O63 74.51(10) . .
O54 Tb O63 123.26(10) . .
O52 Tb O58 113.27(10) . .
O51 Tb O58 152.87(10) . .
O55 Tb O58 68.74(10) . .
O54 Tb O58 69.37(10) . .
O63 Tb O58 110.39(10) . .
O52 Tb O62 160.99(10) . .
O51 Tb O62 104.76(10) . .
O55 Tb O62 68.59(10) . .
O54 Tb O62 112.88(10) . .
O63 Tb O62 49.95(10) . .
O58 Tb O62 62.06(10) . .
O52 Tb N17 86.93(11) . .
O51 Tb N17 73.24(11) . .
O55 Tb N17 139.44(12) . .
O54 Tb N17 138.04(11) . .
O63 Tb N17 93.69(11) . .
O58 Tb N17 80.12(11) . .
O62 Tb N17 74.18(11) . .
O52 Tb N42 79.35(11) . .
O51 Tb N42 72.95(10) . .
O55 Tb N42 69.47(11) . .
O54 Tb N42 69.83(10) . .
O63 Tb N42 75.85(10) . .
O58 Tb N42 133.82(11) . .
O62 Tb N42 117.73(10) . .
N17 Tb N42 146.05(12) . .
O52 Tb O59 64.99(10) . .
O51 Tb O59 122.94(10) . .
O55 Tb O59 104.63(10) . .
O54 Tb O59 68.14(10) . .
O63 Tb O59 154.56(10) . .
O58 Tb O59 48.96(10) . .
O62 Tb O59 105.43(10) . .
N17 Tb O59 70.15(11) . .
N42 Tb O59 128.37(10) . .
O52 Tb N53 104.74(11) . .
O51 Tb N53 140.82(11) . .
O55 Tb N53 25.82(10) . .
O54 Tb N53 26.02(10) . .
O63 Tb N53 99.17(11) . .
O58 Tb N53 65.77(11) . .
O62 Tb N53 90.26(10) . .
N17 Tb N53 145.87(12) . .
N42 Tb N53 68.06(11) . .
O59 Tb N53 85.69(11) . .
Tb O51 H51A 130.8 . .
Tb O51 H51B 116.7 . .
H51A O51 H51B 104.9 . .
Tb O52 H52A 129.9 . .
Tb O52 H52B 126.5 . .
H52A O52 H52B 101.6 . .
O56 N53 O55 122.7(4) . .
O56 N53 O54 121.3(4) . .
O55 N53 O54 115.9(4) . .
O56 N53 Tb 175.0(4) . .
O55 N53 Tb 57.4(2) . .
O54 N53 Tb 58.6(2) . .
N53 O54 Tb 95.4(2) . .
N53 O55 Tb 96.8(2) . .
O60 N57 O59 123.3(4) . .
O60 N57 O58 120.5(4) . .
O59 N57 O58 116.2(4) . .
N57 O58 Tb 100.3(2) . .
N57 O59 Tb 94.2(2) . .
O64 N61 O63 122.5(4) . .
O64 N61 O62 121.9(4) . .
O63 N61 O62 115.6(4) . .
N61 O62 Tb 95.5(2) . .
N61 O63 Tb 98.5(2) . .
C66 C65 C65 119.8(4) . 6
C66 C65 Cl1 119.7(5) . .
C65 C65 Cl1 120.5(2) 6 .
C67 C66 C65 120.5(6) . .
C67 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
C66 C67 C67 119.7(4) . 6
C66 C67 H67 120.1 . .
C67 C67 H67 120.1 6 .
C73 C68 C69 123.12(14) 6 .
C73 C68 C73 114.10(15) 6 .
C69 C68 C73 122.8 . .
C70 C69 C68 117.1 . .
C70 C69 C70 126.3(3) . 6
C68 C69 C70 116.6(3) . 6
C69 C70 C71 120.6 . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C68 119.5 . .
C72 C73 H73 120.3 . .
C68 C73 H73 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.363(9) 6
C1 C2 1.429(6) .
C1 H1 0.9500 .
C2 N11 1.362(5) .
C2 C3 1.399(6) .
C3 C4 1.404(6) .
C3 C14 1.491(6) .
C4 N12 1.365(6) .
C4 C5 1.445(6) .
C5 C6 1.329(6) .
C5 H5 0.9500 .
C6 C7 1.436(7) .
C6 H6 0.9500 .
C7 N12 1.386(6) .
C7 C8 1.410(6) .
C8 C9 1.395(7) .
C8 C20 1.488(6) .
C9 N13 1.369(5) .
C9 C10 1.439(6) .
C10 C10 1.360(10) 6
C10 H10 0.9500 .
N11 C2 1.362(5) 6
N11 H11 0.8800 .
N12 H12 0.8800 .
N13 C9 1.369(5) 6
N13 H13 0.8800 .
C14 C19 1.384(7) .
C14 C15 1.377(7) .
C15 C16 1.382(6) .
C15 H15 0.9500 .
C16 N17 1.331(6) .
C16 H16 0.9500 .
N17 C18 1.336(6) .
N17 Tb 2.578(4) .
C18 C19 1.383(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.361(7) .
C20 C21 1.390(7) .
C21 C22 1.376(7) .
C21 H21 0.9500 .
C22 N23 1.327(6) .
C22 H22 0.9500 .
N23 C24 1.339(6) .
C24 C25 1.390(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C26 1.365(9) 6_565
C26 C27 1.435(7) .
C26 H26 0.9500 .
C27 N36 1.369(5) .
C27 C28 1.403(6) .
C28 C29 1.405(6) .
C28 C39 1.501(6) .
C29 N37 1.380(6) .
C29 C30 1.438(6) .
C30 C31 1.356(7) .
C30 H30 0.9500 .
C31 C32 1.442(6) .
C31 H31 0.9500 .
C32 N37 1.377(6) .
C32 C33 1.403(6) .
C33 C34 1.391(6) .
C33 C45 1.508(6) .
C34 N38 1.392(5) .
C34 C35 1.409(6) .
C35 C35 1.370(9) 6_565
C35 H35 0.9500 .
N36 C27 1.369(5) 6_565
N36 H36 0.8800 .
N37 H37 0.8800 .
N38 C34 1.392(5) 6_565
N38 H38 0.8800 .
C39 C40 1.380(7) .
C39 C44 1.389(6) .
C40 C41 1.384(6) .
C40 H40 0.9500 .
C41 N42 1.353(6) .
C41 H41 0.9500 .
N42 C43 1.330(6) .
N42 Tb 2.600(3) .
C43 C44 1.397(6) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.353(7) .
C45 C50 1.365(7) .
C46 C47 1.394(7) .
C46 H46 0.9500 .
C47 N48 1.332(7) .
C47 H47 0.9500 .
N48 C49 1.329(7) .
C49 C50 1.391(7) .
C49 H49 0.9500 .
C50 H50 0.9500 .
Tb O52 2.347(3) .
Tb O51 2.380(3) .
Tb O55 2.451(3) .
Tb O54 2.476(3) .
Tb O63 2.509(3) .
Tb O58 2.518(3) .
Tb O62 2.569(3) .
Tb O59 2.649(3) .
Tb N53 2.889(4) .
O51 H51A 0.9009 .
O51 H51B 0.8995 .
O52 H52A 0.9000 .
O52 H52B 0.8955 .
N53 O56 1.216(5) .
N53 O55 1.267(5) .
N53 O54 1.273(5) .
N57 O60 1.224(5) .
N57 O59 1.257(5) .
N57 O58 1.269(5) .
N61 O64 1.217(5) .
N61 O63 1.265(5) .
N61 O62 1.270(5) .
Cl1 C65 1.728(7) .
C65 C66 1.379(9) .
C65 C65 1.390(10) 6
C66 C67 1.381(10) .
C66 H66 0.9500 .
C67 C67 1.390(13) 6
C67 H67 0.9500 .
C68 C73 1.371(5) 6
C68 C69 1.3889 .
C68 C73 1.3709 .
C69 C70 1.4190 .
C69 C70 1.426(15) 6
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 H73 0.9500 .
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
O51 H51A N48 0.90 1.82 2.717(5) 179 7_656
O51 H51B O62 0.90 1.94 2.844(4) 180 8
O52 H52A O58 0.90 1.85 2.752(4) 179 8
O52 H52B N23 0.90 1.79 2.686(5) 179 7
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.389 -0.005 0.000 1820 597 ' '
2 0.884 -0.006 0.500 1453 537 ' '
