#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:05:47 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161121 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036214.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_7036214
loop_
_publ_author_name
'Gorczyński, Adam'
'Kubicki, Maciej'
'Pinkowicz, Dawid'
'Pełka, Robert'
'Patroniak, Violetta'
'Podgajny, Robert'
_publ_section_title
;
 The first example of erbium triple-stranded helicates displaying SMM
 behaviour.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16833
_journal_page_last               16839
_journal_paper_doi               10.1039/c5dt02554k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C84 H87 N24 O3 Tb2, 3(N O3)'
_chemical_formula_sum            'C84 H87 N27 O12 Tb2'
_chemical_formula_weight         1984.64
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   26.2088(6)
_cell_length_b                   26.2088(6)
_cell_length_c                   48.2544(11)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.6259
_cell_measurement_theta_min      2.6706
_cell_volume                     28705.3(11)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            23031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.915
_diffrn_reflns_theta_min         2.673
_exptl_absorpt_coefficient_mu    7.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             12072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.544
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0923P)²+2.5911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4491
_reflns_number_total             6555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02554k3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036214--7036219.cif.'
_cod_original_cell_volume        28705.3(15)
_cod_database_code               7036214
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Tb1 Tb 0.3333 0.6667 0.07384(2) 0.04610(14) Uani 1 3 d S T P
Tb2 Tb 0.3333 0.6667 0.00020(2) 0.04161(13) Uani 1 3 d S T P
N1 N 0.24422(16) 0.61174(14) 0.10384(7) 0.0591(8) Uani 1 1 d . . .
C2 C 0.19659(19) 0.61375(18) 0.09731(9) 0.0590(10) Uani 1 1 d . . .
N3 N 0.14566(17) 0.56717(14) 0.10692(9) 0.0675(10) Uani 1 1 d . . .
H3 H 0.1105 0.5609 0.1045 0.081 Uiso 1 1 calc R U .
C4 C 0.16193(19) 0.53222(18) 0.12139(9) 0.0667(11) Uani 1 1 d . . .
C5 C 0.1279(2) 0.4801(2) 0.13563(11) 0.0858(14) Uani 1 1 d . . .
H5 H 0.0870 0.4615 0.1360 0.103 Uiso 1 1 calc R U .
C6 C 0.1583(3) 0.4573(2) 0.14915(12) 0.0985(17) Uani 1 1 d . . .
H6 H 0.1374 0.4223 0.1589 0.118 Uiso 1 1 calc R U .
C7 C 0.2192(3) 0.4852(3) 0.14856(12) 0.0955(16) Uani 1 1 d . . .
H7 H 0.2381 0.4683 0.1579 0.115 Uiso 1 1 calc R U .
C8 C 0.2528(2) 0.5380(2) 0.13436(11) 0.0821(14) Uani 1 1 d . . .
H8 H 0.2938 0.5574 0.1346 0.098 Uiso 1 1 calc R U .
C9 C 0.22282(19) 0.56029(18) 0.11987(9) 0.0625(10) Uani 1 1 d . . .
N10 N 0.19649(14) 0.65797(14) 0.08231(8) 0.0648(9) Uani 1 1 d . . .
C10A C 0.1451(2) 0.6649(2) 0.07956(13) 0.1015(17) Uani 1 1 d . U .
H10A H 0.1100 0.6269 0.0801 0.152 Uiso 1 1 calc R U .
H10B H 0.1469 0.6837 0.0622 0.152 Uiso 1 1 calc R U .
H10C H 0.1444 0.6887 0.0945 0.152 Uiso 1 1 calc R U .
N11 N 0.25151(13) 0.69936(13) 0.07226(6) 0.0524(7) Uani 1 1 d . . .
C12 C 0.25760(17) 0.74899(16) 0.06394(10) 0.0588(10) Uani 1 1 d . . .
H12 H 0.2262 0.7556 0.0666 0.071 Uiso 1 1 calc R U .
C13 C 0.31041(16) 0.79492(15) 0.05074(8) 0.0509(8) Uani 1 1 d . . .
C14 C 0.35036(15) 0.78205(15) 0.03713(7) 0.0454(7) Uani 1 1 d . . .
O14 O 0.34225(10) 0.72819(10) 0.03692(5) 0.0450(5) Uani 1 1 d . . .
C15 C 0.39926(17) 0.82892(16) 0.02379(8) 0.0502(8) Uani 1 1 d . . .
C16 C 0.40750(17) 0.88541(15) 0.02472(9) 0.0574(9) Uani 1 1 d . . .
H16 H 0.4409 0.9158 0.0164 0.069 Uiso 1 1 calc R U .
C17 C 0.36827(17) 0.89861(16) 0.03749(9) 0.0586(10) Uani 1 1 d . . .
C17A C 0.3783(2) 0.96111(18) 0.03860(11) 0.0766(13) Uani 1 1 d . . .
C17B C 0.4003(3) 0.9846(2) 0.06848(16) 0.125(2) Uani 1 1 d . . .
H17A H 0.4089 1.0247 0.0698 0.188 Uiso 1 1 calc R U .
H17B H 0.4353 0.9828 0.0723 0.188 Uiso 1 1 calc R U .
H17C H 0.3703 0.9608 0.0816 0.188 Uiso 1 1 calc R U .
C17C C 0.3231(3) 0.9629(3) 0.03361(15) 0.135(3) Uani 1 1 d . . .
H17D H 0.3314 1.0029 0.0345 0.203 Uiso 1 1 calc R U .
H17E H 0.2945 0.9400 0.0475 0.203 Uiso 1 1 calc R U .
H17F H 0.3077 0.9469 0.0156 0.203 Uiso 1 1 calc R U .
C17D C 0.4278(3) 1.0030(2) 0.02012(15) 0.123(2) Uani 1 1 d . U .
H17G H 0.4186 0.9901 0.0012 0.185 Uiso 1 1 calc R U .
H17H H 0.4635 1.0039 0.0255 0.185 Uiso 1 1 calc R U .
H17I H 0.4328 1.0418 0.0219 0.185 Uiso 1 1 calc R U .
C18 C 0.31973(18) 0.85213(17) 0.05010(9) 0.0604(10) Uani 1 1 d . . .
H18 H 0.2921 0.8595 0.0585 0.072 Uiso 1 1 calc R U .
C19 C 0.44423(16) 0.82003(15) 0.01067(8) 0.0534(9) Uani 1 1 d . . .
H19 H 0.4814 0.8529 0.0082 0.064 Uiso 1 1 calc R U .
N20 N 0.43614(12) 0.76964(12) 0.00226(6) 0.0484(7) Uani 1 1 d . . .
N21 N 0.48498(13) 0.76834(14) -0.00772(7) 0.0589(8) Uani 1 1 d . . .
C21A C 0.54341(19) 0.8192(2) -0.00767(13) 0.0933(16) Uani 1 1 d . U .
H21A H 0.5719 0.8068 -0.0105 0.140 Uiso 1 1 calc R U .
H21B H 0.5507 0.8390 0.0098 0.140 Uiso 1 1 calc R U .
H21C H 0.5466 0.8455 -0.0223 0.140 Uiso 1 1 calc R U .
N22 N 0.41788(12) 0.67693(12) -0.02909(6) 0.0507(7) Uani 1 1 d . . .
C23 C 0.47183(16) 0.71821(17) -0.02190(8) 0.0510(9) Uani 1 1 d . . .
N24 N 0.51398(13) 0.70641(13) -0.02989(7) 0.0588(8) Uani 1 1 d . . .
H24 H 0.5512 0.7277 -0.0268 0.071 Uiso 1 1 calc R U .
C25 C 0.48618(18) 0.65363(17) -0.04392(8) 0.0590(9) Uani 1 1 d . . .
C26 C 0.5088(2) 0.62119(19) -0.05629(9) 0.0707(12) Uani 1 1 d . . .
H26 H 0.5489 0.6336 -0.0559 0.085 Uiso 1 1 calc R U .
C27 C 0.4682(2) 0.5691(2) -0.06921(10) 0.0776(13) Uani 1 1 d . . .
H27 H 0.4811 0.5456 -0.0776 0.093 Uiso 1 1 calc R U .
C28 C 0.4091(2) 0.5516(2) -0.06988(10) 0.0788(13) Uani 1 1 d . . .
H28 H 0.3833 0.5170 -0.0791 0.095 Uiso 1 1 calc R U .
C29 C 0.3868(2) 0.5841(2) -0.05720(10) 0.0667(11) Uani 1 1 d . . .
H29 H 0.3468 0.5718 -0.0576 0.080 Uiso 1 1 calc R U .
C30 C 0.42705(17) 0.63580(16) -0.04387(8) 0.0542(9) Uani 1 1 d . . .
N1A N 0.4620(4) 0.4662(4) 0.12776(14) 0.116(2) Uani 1 1 d . . .
O1A O 0.5062(4) 0.5118(4) 0.13264(19) 0.209(4) Uani 1 1 d . . .
O2A O 0.4556(2) 0.4242(3) 0.13951(14) 0.167(3) Uani 1 1 d . . .
O3A O 0.4331(3) 0.4705(3) 0.11048(14) 0.191(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O14 Tb1 O14 68.08(9) 2_665 3_565
O14 Tb1 O14 68.08(9) 2_665 .
O14 Tb1 O14 68.08(9) 3_565 .
O14 Tb1 N1 144.27(9) 2_665 3_565
O14 Tb1 N1 125.53(10) 3_565 3_565
O14 Tb1 N1 86.06(10) . 3_565
O14 Tb1 N1 86.06(10) 2_665 .
O14 Tb1 N1 144.28(9) 3_565 .
O14 Tb1 N1 125.53(10) . .
N1 Tb1 N1 89.89(12) 3_565 .
O14 Tb1 N1 125.53(10) 2_665 2_665
O14 Tb1 N1 86.06(10) 3_565 2_665
O14 Tb1 N1 144.27(9) . 2_665
N1 Tb1 N1 89.89(12) 3_565 2_665
N1 Tb1 N1 89.89(12) . 2_665
O14 Tb1 N11 74.94(9) 2_665 .
O14 Tb1 N11 128.14(9) 3_565 .
O14 Tb1 N11 64.98(8) . .
N1 Tb1 N11 71.83(10) 3_565 .
N1 Tb1 N11 62.24(10) . .
N1 Tb1 N11 145.79(11) 2_665 .
O14 Tb1 N11 128.14(9) 2_665 3_565
O14 Tb1 N11 64.99(8) 3_565 3_565
O14 Tb1 N11 74.95(9) . 3_565
N1 Tb1 N11 62.24(10) 3_565 3_565
N1 Tb1 N11 145.78(11) . 3_565
N1 Tb1 N11 71.83(10) 2_665 3_565
N11 Tb1 N11 119.920(7) . 3_565
O14 Tb1 N11 64.99(8) 2_665 2_665
O14 Tb1 N11 74.95(9) 3_565 2_665
O14 Tb1 N11 128.14(9) . 2_665
N1 Tb1 N11 145.79(11) 3_565 2_665
N1 Tb1 N11 71.83(10) . 2_665
N1 Tb1 N11 62.24(10) 2_665 2_665
N11 Tb1 N11 119.919(7) . 2_665
N11 Tb1 N11 119.920(7) 3_565 2_665
O14 Tb1 Tb2 40.27(6) 2_665 .
O14 Tb1 Tb2 40.27(6) 3_565 .
O14 Tb1 Tb2 40.27(6) . .
N1 Tb1 Tb2 125.34(9) 3_565 .
N1 Tb1 Tb2 125.35(9) . .
N1 Tb1 Tb2 125.34(9) 2_665 .
N11 Tb1 Tb2 88.37(7) . .
N11 Tb1 Tb2 88.37(7) 3_565 .
N11 Tb1 Tb2 88.37(7) 2_665 .
O14 Tb2 O14 68.34(9) . 2_665
O14 Tb2 O14 68.34(9) . 3_565
O14 Tb2 O14 68.34(9) 2_665 3_565
O14 Tb2 N22 84.52(9) . 2_665
O14 Tb2 N22 124.97(9) 2_665 2_665
O14 Tb2 N22 143.12(9) 3_565 2_665
O14 Tb2 N22 143.12(9) . 3_565
O14 Tb2 N22 84.52(9) 2_665 3_565
O14 Tb2 N22 124.97(9) 3_565 3_565
N22 Tb2 N22 91.75(10) 2_665 3_565
O14 Tb2 N22 124.97(9) . .
O14 Tb2 N22 143.12(9) 2_665 .
O14 Tb2 N22 84.52(9) 3_565 .
N22 Tb2 N22 91.75(10) 2_665 .
N22 Tb2 N22 91.75(10) 3_565 .
O14 Tb2 N20 74.16(8) . 2_665
O14 Tb2 N20 64.84(8) 2_665 2_665
O14 Tb2 N20 127.89(9) 3_565 2_665
N22 Tb2 N20 61.97(9) 2_665 2_665
N22 Tb2 N20 71.81(9) 3_565 2_665
N22 Tb2 N20 147.55(10) . 2_665
O14 Tb2 N20 127.89(9) . 3_565
O14 Tb2 N20 74.16(8) 2_665 3_565
O14 Tb2 N20 64.84(8) 3_565 3_565
N22 Tb2 N20 147.55(10) 2_665 3_565
N22 Tb2 N20 61.97(9) 3_565 3_565
N22 Tb2 N20 71.81(9) . 3_565
N20 Tb2 N20 119.866(8) 2_665 3_565
O14 Tb2 N20 64.84(8) . .
O14 Tb2 N20 127.88(9) 2_665 .
O14 Tb2 N20 74.16(8) 3_565 .
N22 Tb2 N20 71.81(9) 2_665 .
N22 Tb2 N20 147.55(10) 3_565 .
N22 Tb2 N20 61.97(9) . .
N20 Tb2 N20 119.865(8) 2_665 .
N20 Tb2 N20 119.867(9) 3_565 .
O14 Tb2 Tb1 40.43(6) . .
O14 Tb2 Tb1 40.43(6) 2_665 .
O14 Tb2 Tb1 40.43(6) 3_565 .
N22 Tb2 Tb1 124.02(7) 2_665 .
N22 Tb2 Tb1 124.02(7) 3_565 .
N22 Tb2 Tb1 124.02(7) . .
N20 Tb2 Tb1 87.89(6) 2_665 .
N20 Tb2 Tb1 87.89(6) 3_565 .
N20 Tb2 Tb1 87.89(6) . .
C2 N1 C9 103.8(4) . .
C2 N1 Tb1 118.1(3) . .
C9 N1 Tb1 132.9(3) . .
N1 C2 N3 114.0(4) . .
N1 C2 N10 124.4(4) . .
N3 C2 N10 121.5(4) . .
C2 N3 C4 106.1(4) . .
C2 N3 H3 126.9 . .
C4 N3 H3 126.9 . .
N3 C4 C5 130.4(4) . .
N3 C4 C9 106.1(4) . .
C5 C4 C9 123.5(4) . .
C6 C5 C4 115.9(5) . .
C6 C5 H5 122.0 . .
C4 C5 H5 122.0 . .
C5 C6 C7 121.8(5) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C8 121.6(5) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 117.2(5) . .
C9 C8 H8 121.4 . .
C7 C8 H8 121.4 . .
C8 C9 C4 119.8(4) . .
C8 C9 N1 130.2(4) . .
C4 C9 N1 109.9(4) . .
C2 N10 N11 113.9(3) . .
C2 N10 C10A 123.3(4) . .
N11 N10 C10A 122.4(3) . .
N10 C10A H10A 109.5 . .
N10 C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
N10 C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C12 N11 N10 116.9(3) . .
C12 N11 Tb1 127.9(3) . .
N10 N11 Tb1 115.1(2) . .
N11 C12 C13 123.9(4) . .
N11 C12 H12 118.0 . .
C13 C12 H12 118.0 . .
C18 C13 C14 119.6(3) . .
C18 C13 C12 118.9(3) . .
C14 C13 C12 121.3(3) . .
O14 C14 C15 121.2(3) . .
O14 C14 C13 121.2(3) . .
C15 C14 C13 117.6(3) . .
C14 O14 Tb2 130.9(2) . .
C14 O14 Tb1 129.8(2) . .
Tb2 O14 Tb1 99.30(9) . .
C16 C15 C14 120.3(3) . .
C16 C15 C19 118.6(3) . .
C14 C15 C19 121.0(3) . .
C17 C16 C15 122.9(3) . .
C17 C16 H16 118.5 . .
C15 C16 H16 118.5 . .
C16 C17 C18 116.5(3) . .
C16 C17 C17A 122.3(4) . .
C18 C17 C17A 121.2(4) . .
C17C C17A C17D 112.2(5) . .
C17C C17A C17 112.3(4) . .
C17D C17A C17 112.7(4) . .
C17C C17A C17B 108.0(5) . .
C17D C17A C17B 104.2(5) . .
C17 C17A C17B 106.7(4) . .
C17A C17B H17A 109.5 . .
C17A C17B H17B 109.5 . .
H17A C17B H17B 109.5 . .
C17A C17B H17C 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
C17A C17C H17D 109.5 . .
C17A C17C H17E 109.5 . .
H17D C17C H17E 109.5 . .
C17A C17C H17F 109.5 . .
H17D C17C H17F 109.5 . .
H17E C17C H17F 109.5 . .
C17A C17D H17G 109.5 . .
C17A C17D H17H 109.5 . .
H17G C17D H17H 109.5 . .
C17A C17D H17I 109.5 . .
H17G C17D H17I 109.5 . .
H17H C17D H17I 109.5 . .
C17 C18 C13 123.0(3) . .
C17 C18 H18 118.5 . .
C13 C18 H18 118.5 . .
N20 C19 C15 124.6(3) . .
N20 C19 H19 117.7 . .
C15 C19 H19 117.7 . .
C19 N20 N21 116.9(3) . .
C19 N20 Tb2 127.2(2) . .
N21 N20 Tb2 115.8(2) . .
C23 N21 N20 114.0(3) . .
C23 N21 C21A 122.0(3) . .
N20 N21 C21A 123.0(3) . .
N21 C21A H21A 109.5 . .
N21 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
N21 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C23 N22 C30 103.7(3) . .
C23 N22 Tb2 117.4(2) . .
C30 N22 Tb2 132.6(2) . .
N22 C23 N24 113.6(3) . .
N22 C23 N21 124.7(3) . .
N24 C23 N21 121.7(3) . .
C23 N24 C25 106.8(3) . .
C23 N24 H24 126.6 . .
C25 N24 H24 126.6 . .
N24 C25 C30 106.3(3) . .
N24 C25 C26 130.7(4) . .
C30 C25 C26 123.0(4) . .
C27 C26 C25 116.1(4) . .
C27 C26 H26 121.9 . .
C25 C26 H26 121.9 . .
C28 C27 C26 121.3(4) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 122.1(5) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C30 C29 C28 117.0(5) . .
C30 C29 H29 121.5 . .
C28 C29 H29 121.5 . .
C25 C30 C29 120.5(4) . .
C25 C30 N22 109.5(3) . .
C29 C30 N22 130.0(4) . .
O3A N1A O2A 129.7(10) . .
O3A N1A O1A 113.2(8) . .
O2A N1A O1A 116.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O14 2.335(2) 2_665
Tb1 O14 2.335(2) 3_565
Tb1 O14 2.335(2) .
Tb1 N1 2.502(3) 3_565
Tb1 N1 2.502(3) .
Tb1 N1 2.502(3) 2_665
Tb1 N11 2.679(3) .
Tb1 N11 2.679(3) 3_565
Tb1 N11 2.679(3) 2_665
Tb1 Tb2 3.5533(5) .
Tb2 O14 2.327(2) .
Tb2 O14 2.327(2) 2_665
Tb2 O14 2.327(2) 3_565
Tb2 N22 2.527(3) 2_665
Tb2 N22 2.527(3) 3_565
Tb2 N22 2.527(3) .
Tb2 N20 2.698(3) 2_665
Tb2 N20 2.698(3) 3_565
Tb2 N20 2.698(3) .
N1 C2 1.314(6) .
N1 C9 1.405(5) .
C2 N3 1.363(5) .
C2 N10 1.367(5) .
N3 C4 1.378(5) .
N3 H3 0.8600 .
C4 C5 1.385(6) .
C4 C9 1.385(6) .
C5 C6 1.374(7) .
C5 H5 0.9300 .
C6 C7 1.384(7) .
C6 H6 0.9300 .
C7 C8 1.393(7) .
C7 H7 0.9300 .
C8 C9 1.382(6) .
C8 H8 0.9300 .
N10 N11 1.388(4) .
N10 C10A 1.453(5) .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
N11 C12 1.293(5) .
C12 C13 1.451(5) .
C12 H12 0.9300 .
C13 C18 1.394(5) .
C13 C14 1.412(5) .
C14 O14 1.318(4) .
C14 C15 1.411(5) .
C15 C16 1.386(5) .
C15 C19 1.456(5) .
C16 C17 1.383(5) .
C16 H16 0.9300 .
C17 C18 1.387(5) .
C17 C17A 1.525(5) .
C17A C17C 1.490(7) .
C17A C17D 1.503(7) .
C17A C17B 1.561(8) .
C17B H17A 0.9600 .
C17B H17B 0.9600 .
C17B H17C 0.9600 .
C17C H17D 0.9600 .
C17C H17E 0.9600 .
C17C H17F 0.9600 .
C17D H17G 0.9600 .
C17D H17H 0.9600 .
C17D H17I 0.9600 .
C18 H18 0.9300 .
C19 N20 1.294(4) .
C19 H19 0.9300 .
N20 N21 1.384(4) .
N21 C23 1.364(5) .
N21 C21A 1.442(5) .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
N22 C23 1.327(5) .
N22 C30 1.410(4) .
C23 N24 1.344(4) .
N24 C25 1.376(5) .
N24 H24 0.8600 .
C25 C30 1.377(5) .
C25 C26 1.392(5) .
C26 C27 1.390(7) .
C26 H26 0.9300 .
C27 C28 1.378(7) .
C27 H27 0.9300 .
C28 C29 1.393(6) .
C28 H28 0.9300 .
C29 C30 1.390(6) .
C29 H29 0.9300 .
N1A O3A 1.167(7) .
N1A O2A 1.175(7) .
N1A O1A 1.200(10) .
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
N3 H3 O3A 0.86 2.02 2.840(6) 158.9 3_565
C10A H10A O3A 0.96 2.29 3.090(8) 140.0 3_565
C21A H21A O1A 0.96 2.57 3.346(8) 138.5 29
N24 H24 O2A 0.86 1.93 2.766(5) 162.3 29
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
C9 N1 C2 N3 -2.0(5)
Tb1 N1 C2 N3 155.8(3)
C9 N1 C2 N10 177.9(4)
Tb1 N1 C2 N10 -24.4(6)
N1 C2 N3 C4 1.0(5)
N10 C2 N3 C4 -178.8(4)
C2 N3 C4 C5 179.1(5)
C2 N3 C4 C9 0.4(5)
N3 C4 C5 C6 -177.0(5)
C9 C4 C5 C6 1.4(8)
C4 C5 C6 C7 0.2(9)
C5 C6 C7 C8 0.4(10)
C6 C7 C8 C9 -2.5(9)
C7 C8 C9 C4 4.1(8)
C7 C8 C9 N1 -180.0(5)
N3 C4 C9 C8 175.0(5)
C5 C4 C9 C8 -3.7(7)
N3 C4 C9 N1 -1.6(5)
C5 C4 C9 N1 179.6(4)
C2 N1 C9 C8 -174.1(5)
Tb1 N1 C9 C8 33.1(7)
C2 N1 C9 C4 2.2(5)
Tb1 N1 C9 C4 -150.7(3)
N1 C2 N10 N11 5.1(6)
N3 C2 N10 N11 -175.0(4)
N1 C2 N10 C10A -168.5(5)
N3 C2 N10 C10A 11.3(7)
C2 N10 N11 C12 -163.6(4)
C10A N10 N11 C12 10.1(6)
C2 N10 N11 Tb1 14.9(4)
C10A N10 N11 Tb1 -171.4(4)
N10 N11 C12 C13 -174.6(4)
Tb1 N11 C12 C13 7.1(6)
N11 C12 C13 C18 -160.9(4)
N11 C12 C13 C14 23.0(7)
C18 C13 C14 O14 -178.8(4)
C12 C13 C14 O14 -2.8(6)
C18 C13 C14 C15 1.2(6)
C12 C13 C14 C15 177.3(4)
C15 C14 O14 Tb2 -57.2(5)
C13 C14 O14 Tb2 122.9(3)
C15 C14 O14 Tb1 122.3(3)
C13 C14 O14 Tb1 -57.7(4)
O14 C14 C15 C16 -178.8(4)
C13 C14 C15 C16 1.2(6)
O14 C14 C15 C19 -3.5(6)
C13 C14 C15 C19 176.4(4)
C14 C15 C16 C17 -2.5(7)
C19 C15 C16 C17 -177.9(4)
C15 C16 C17 C18 1.2(6)
C15 C16 C17 C17A 179.3(4)
C16 C17 C17A C17C 138.8(5)
C18 C17 C17A C17C -43.2(7)
C16 C17 C17A C17D 10.8(7)
C18 C17 C17A C17D -171.2(5)
C16 C17 C17A C17B -103.0(5)
C18 C17 C17A C17B 75.0(6)
C16 C17 C18 C13 1.3(6)
C17A C17 C18 C13 -176.8(4)
C14 C13 C18 C17 -2.6(6)
C12 C13 C18 C17 -178.7(4)
C16 C15 C19 N20 -162.0(4)
C14 C15 C19 N20 22.7(6)
C15 C19 N20 N21 -174.9(4)
C15 C19 N20 Tb2 7.5(6)
C19 N20 N21 C23 -165.9(4)
Tb2 N20 N21 C23 12.0(4)
C19 N20 N21 C21A 3.3(6)
Tb2 N20 N21 C21A -178.8(4)
C30 N22 C23 N24 -1.9(4)
Tb2 N22 C23 N24 153.8(3)
C30 N22 C23 N21 178.1(4)
Tb2 N22 C23 N21 -26.2(5)
N20 N21 C23 N22 8.5(6)
C21A N21 C23 N22 -160.8(4)
N20 N21 C23 N24 -171.4(3)
C21A N21 C23 N24 19.3(7)
N22 C23 N24 C25 1.0(5)
N21 C23 N24 C25 -179.0(4)
C23 N24 C25 C30 0.4(4)
C23 N24 C25 C26 -179.4(4)
N24 C25 C26 C27 -179.4(4)
C30 C25 C26 C27 0.8(7)
C25 C26 C27 C28 0.8(7)
C26 C27 C28 C29 -1.5(8)
C27 C28 C29 C30 0.5(8)
N24 C25 C30 C29 178.3(4)
C26 C25 C30 C29 -1.9(7)
N24 C25 C30 N22 -1.6(4)
C26 C25 C30 N22 178.3(4)
C28 C29 C30 C25 1.1(7)
C28 C29 C30 N22 -179.0(4)
C23 N22 C30 C25 2.1(4)
Tb2 N22 C30 C25 -148.1(3)
C23 N22 C30 C29 -177.7(4)
Tb2 N22 C30 C29 32.0(6)
