#------------------------------------------------------------------------------
#$Date: 2023-02-20 12:01:18 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712296.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_7712296
loop_
_publ_author_name
'Shiga, Takuya'
'Miyamoto, Haruka'
'Okamoto, Yukiko'
'Oshio, Hiroki'
'Mihara, Nozomi'
'Nihei, Masayuki'
_publ_section_title
;
 Tetranuclear [Cu₃Ln] complexes derived from a tetraketone-type
 ligand.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03892g
_journal_year                    2023
_chemical_formula_moiety         'C27 H36 Cu3 N2 O21 Tb, N O3, 2(C H4 O) '
_chemical_formula_sum            'C29 H44 Cu3 N3 O26 Tb'
_chemical_formula_weight         1200.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9281(8)
_cell_length_b                   27.150(2)
_cell_length_c                   17.9180(17)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.34
_cell_volume                     4222.9(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20642
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.389
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.081
_refine_diff_density_min         -2.742
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+184.7480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.1971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7277
_reflns_number_total             7777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03892g2.cif
_cod_data_source_block           Comp2_Cu3Tb-L1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4222.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712296
_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   0.563
_shelx_estimated_absorpt_t_max   0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.31558(16) 0.06878(5) 0.16443(9) 0.0149(3) Uani 1 1 d . . . . .
Cu2 Cu 0.94579(17) 0.16879(5) 0.32396(9) 0.0165(3) Uani 1 1 d . . . . .
Cu3 Cu 0.90554(17) -0.06212(6) 0.28406(9) 0.0169(3) Uani 1 1 d . . . . .
Tb1 Tb 0.72371(6) 0.05855(2) 0.25474(3) 0.01181(16) Uani 1 1 d . . . . .
O1 O 0.1621(10) 0.1194(3) 0.1606(5) 0.0187(15) Uani 1 1 d . U . . .
O2 O 0.4857(9) 0.1094(3) 0.2188(5) 0.0164(15) Uani 1 1 d . U . . .
O3 O 0.7332(9) 0.1497(3) 0.2874(5) 0.0147(15) Uani 1 1 d . U . . .
O4 O 0.9098(10) 0.2384(3) 0.3085(6) 0.0258(17) Uani 1 1 d . U . . .
O5 O 1.1625(10) 0.1846(3) 0.3514(6) 0.0211(16) Uani 1 1 d . U . . .
O6 O 0.9785(9) 0.0997(3) 0.3053(5) 0.0153(15) Uani 1 1 d . U . . .
O7 O 0.9577(9) 0.0067(3) 0.2964(5) 0.0189(15) Uani 1 1 d . U . . .
O8 O 1.1138(10) -0.0854(3) 0.3178(5) 0.0195(16) Uani 1 1 d . U . . .
O9 O 0.8501(10) -0.1271(3) 0.2447(6) 0.0202(16) Uani 1 1 d . U . . .
O10 O 0.7087(9) -0.0335(3) 0.2402(5) 0.0131(14) Uani 1 1 d . U . . .
O11 O 0.4739(9) 0.0195(3) 0.1845(5) 0.0150(14) Uani 1 1 d . U . . .
O12 O 0.1494(10) 0.0233(3) 0.1292(6) 0.0222(16) Uani 1 1 d . U . . .
O13 O 0.5656(10) 0.0353(4) 0.3424(5) 0.027(2) Uani 1 1 d . . . . .
O14 O 0.7869(12) 0.0627(5) 0.3945(6) 0.044(3) Uani 1 1 d . . . . .
O15 O 0.6270(14) 0.0428(5) 0.4659(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.6617(14) 0.0467(5) 0.4038(7) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.0596(15) 0.1984(5) 0.1550(8) 0.021(2) Uani 1 1 d . U . . .
H1 H 0.051795 0.213735 0.104709 0.032 Uiso 1 1 calc R U . . .
H2 H 0.074994 0.223961 0.194650 0.032 Uiso 1 1 calc R U . . .
H3 H -0.035406 0.180265 0.154720 0.032 Uiso 1 1 calc R U . . .
O16 O 0.7566(11) 0.1108(4) 0.1468(5) 0.0245(16) Uani 1 1 d . U . . .
O17 O 0.7816(12) 0.0318(4) 0.1357(6) 0.0278(17) Uani 1 1 d . U . . .
O18 O 0.8052(12) 0.0807(4) 0.0408(6) 0.034(2) Uani 1 1 d . U . . .
N2 N 0.7832(14) 0.0747(4) 0.1065(7) 0.0252(15) Uani 1 1 d . U . . .
C2 C 0.1926(14) 0.1638(5) 0.1715(8) 0.0182(15) Uani 1 1 d . U . . .
C3 C 0.3437(14) 0.1842(5) 0.1975(7) 0.0175(15) Uani 1 1 d . U . . .
H19 H 0.352226 0.219116 0.199186 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4778(14) 0.1574(4) 0.2203(7) 0.0166(14) Uani 1 1 d . U . . .
C5 C 0.6298(14) 0.1812(4) 0.2525(8) 0.0168(14) Uani 1 1 d . U . . .
C6 C 0.6482(15) 0.2309(5) 0.2451(8) 0.0214(16) Uani 1 1 d . U . . .
H20 H 0.561088 0.249024 0.218365 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7879(15) 0.2581(5) 0.2745(9) 0.0256(17) Uani 1 1 d . U . . .
C8 C 0.7831(18) 0.3112(5) 0.2647(10) 0.036(3) Uani 1 1 d . U . . .
H4 H 0.793947 0.327095 0.314777 0.054 Uiso 1 1 calc R U . . .
H5 H 0.684420 0.320704 0.230830 0.054 Uiso 1 1 calc R U . . .
H6 H 0.867525 0.321640 0.241873 0.054 Uiso 1 1 calc R U . . .
C9 C 1.4280(14) 0.1712(5) 0.4042(8) 0.023(2) Uani 1 1 d . U . . .
H7 H 1.437539 0.205107 0.387078 0.035 Uiso 1 1 calc R U . . .
H8 H 1.502885 0.150211 0.387198 0.035 Uiso 1 1 calc R U . . .
H9 H 1.447929 0.170441 0.460349 0.035 Uiso 1 1 calc R U . . .
C10 C 1.2671(14) 0.1525(5) 0.3703(8) 0.0194(16) Uani 1 1 d . U . . .
C11 C 1.2460(14) 0.1013(5) 0.3634(8) 0.0186(16) Uani 1 1 d . U . . .
H21 H 1.332776 0.080949 0.383314 0.022 Uiso 1 1 calc R U . . .
C12 C 1.1076(14) 0.0779(5) 0.3295(7) 0.0170(14) Uani 1 1 d . U . . .
C13 C 1.0994(14) 0.0217(5) 0.3260(7) 0.0169(14) Uani 1 1 d . U . . .
C14 C 1.2276(14) -0.0062(5) 0.3474(7) 0.0177(15) Uani 1 1 d . U . . .
H22 H 1.322625 0.010367 0.366634 0.021 Uiso 1 1 calc R U . . .
C15 C 1.2307(13) -0.0590(5) 0.3432(7) 0.0190(15) Uani 1 1 d . U . . .
C16 C 1.3835(14) -0.0842(5) 0.3691(8) 0.022(2) Uani 1 1 d . U . . .
H10 H 1.458547 -0.061181 0.399082 0.033 Uiso 1 1 calc R U . . .
H11 H 1.419256 -0.095313 0.324220 0.033 Uiso 1 1 calc R U . . .
H12 H 1.372510 -0.112709 0.401051 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6965(17) -0.1935(5) 0.1860(9) 0.027(3) Uani 1 1 d . U . . .
H13 H 0.791506 -0.212059 0.206041 0.041 Uiso 1 1 calc R U . . .
H14 H 0.672838 -0.193701 0.129783 0.041 Uiso 1 1 calc R U . . .
H15 H 0.611496 -0.208788 0.203701 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7177(15) -0.1401(4) 0.2151(8) 0.0199(16) Uani 1 1 d . U . . .
C19 C 0.5900(14) -0.1087(4) 0.1920(8) 0.0174(15) Uani 1 1 d . U . . .
H23 H 0.496307 -0.123521 0.165326 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5873(13) -0.0589(4) 0.2042(7) 0.0136(13) Uani 1 1 d . U . . .
C21 C 0.4473(14) -0.0282(4) 0.1781(7) 0.0150(13) Uani 1 1 d . U . . .
C22 C 0.3053(14) -0.0486(5) 0.1513(7) 0.0177(15) Uani 1 1 d . U . . .
H24 H 0.301351 -0.083531 0.149480 0.021 Uiso 1 1 calc R U . . .
C23 C 0.1607(15) -0.0233(5) 0.1254(8) 0.0205(16) Uani 1 1 d . U . . .
C24 C 0.0178(15) -0.0522(6) 0.0954(9) 0.028(3) Uani 1 1 d . U . . .
H16 H -0.071710 -0.030245 0.087833 0.042 Uiso 1 1 calc R U . . .
H17 H 0.008613 -0.077960 0.132340 0.042 Uiso 1 1 calc R U . . .
H18 H 0.022305 -0.067300 0.046344 0.042 Uiso 1 1 calc R U . . .
O19 O 0.3504(17) 0.0914(4) 0.0518(7) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.325180 0.124466 0.036679 0.059 Uiso 1 1 calc R U . . .
C25 C 0.405(2) 0.0623(8) 0.0010(10) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.510734 0.072102 0.000970 0.068 Uiso 1 1 calc R U . . .
H26 H 0.339361 0.066312 -0.050725 0.068 Uiso 1 1 calc R U . . .
H27 H 0.404190 0.027680 0.016527 0.068 Uiso 1 1 calc R U . . .
O20 O 0.9598(12) 0.1706(4) 0.4497(6) 0.037(3) Uani 1 1 d . . . . .
H20A H 1.062323 0.175267 0.478841 0.044 Uiso 1 1 calc R U . . .
C26 C 0.854(2) 0.1665(10) 0.4967(11) 0.065(7) Uani 1 1 d . . . . .
H28 H 0.778978 0.193523 0.485238 0.098 Uiso 1 1 calc R U . . .
H29 H 0.908762 0.168157 0.550819 0.098 Uiso 1 1 calc R U . . .
H30 H 0.799230 0.134937 0.486801 0.098 Uiso 1 1 calc R U . . .
O21 O 0.8322(14) -0.0782(5) 0.3907(6) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.756014 -0.103022 0.387673 0.054 Uiso 1 1 calc R U . . .
C27 C 0.885(4) -0.0561(9) 0.4616(11) 0.086(9) Uani 1 1 d . . . . .
H31 H 0.946680 -0.027101 0.456029 0.129 Uiso 1 1 calc R U . . .
H32 H 0.948499 -0.079561 0.496959 0.129 Uiso 1 1 calc R U . . .
H33 H 0.796922 -0.046058 0.482035 0.129 Uiso 1 1 calc R U . . .
O22 O 0.381(3) 0.3155(8) 0.1480(13) 0.111(7) Uani 1 1 d . . . . .
O23 O 0.394(5) 0.2690(7) 0.0687(15) 0.184(17) Uani 1 1 d . . . . .
O24 O 0.231(3) 0.322(2) 0.0505(13) 0.35(4) Uani 1 1 d . . . . .
N3 N 0.323(2) 0.3034(7) 0.0866(9) 0.054(4) Uani 1 1 d . . . . .
O25 O 0.705(3) 0.3356(7) 0.4498(13) 0.109(7) Uani 1 1 d D . . . .
H40 H 0.801260 0.335230 0.460027 0.163 Uiso 1 1 calc R U . . .
C28 C 0.650(5) 0.2966(12) 0.492(2) 0.20(3) Uani 1 1 d D . . . .
H34 H 0.586442 0.273554 0.455912 0.305 Uiso 1 1 calc R U . . .
H35 H 0.587408 0.310957 0.525054 0.305 Uiso 1 1 calc R U . . .
H36 H 0.737708 0.279126 0.523885 0.305 Uiso 1 1 calc R U . . .
O26 O 0.250(3) 0.3185(7) 0.4969(10) 0.097(7) Uani 1 1 d . . . . .
H41 H 0.281350 0.290442 0.513273 0.146 Uiso 1 1 calc R U . . .
C29 C 0.095(4) 0.3157(10) 0.4567(16) 0.097(10) Uani 1 1 d . . . . .
H42 H 0.029785 0.330216 0.487857 0.146 Uiso 1 1 calc R U . . .
H43 H 0.066544 0.281101 0.446077 0.146 Uiso 1 1 calc R U . . .
H44 H 0.081129 0.333745 0.408225 0.146 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'
Cu Cu 0.3201 1.2651 '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'
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
O11 Cu1 O12 95.3(4) . . ?
O11 Cu1 O1 171.5(4) . . ?
O12 Cu1 O1 87.6(4) . . ?
O11 Cu1 O2 81.2(3) . . ?
O12 Cu1 O2 169.3(4) . . ?
O1 Cu1 O2 94.6(4) . . ?
O11 Cu1 O19 96.3(4) . . ?
O12 Cu1 O19 98.1(5) . . ?
O1 Cu1 O19 91.1(4) . . ?
O2 Cu1 O19 92.3(5) . . ?
O4 Cu2 O3 95.5(4) . . ?
O4 Cu2 O5 86.7(4) . . ?
O3 Cu2 O5 174.1(4) . . ?
O4 Cu2 O6 162.0(4) . . ?
O3 Cu2 O6 81.8(3) . . ?
O5 Cu2 O6 94.4(4) . . ?
O4 Cu2 O20 95.3(5) . . ?
O3 Cu2 O20 99.7(4) . . ?
O5 Cu2 O20 85.5(4) . . ?
O6 Cu2 O20 102.7(4) . . ?
O10 Cu3 O9 95.1(4) . . ?
O10 Cu3 O8 172.0(4) . . ?
O9 Cu3 O8 87.8(4) . . ?
O10 Cu3 O7 80.1(3) . . ?
O9 Cu3 O7 165.4(4) . . ?
O8 Cu3 O7 95.3(4) . . ?
O10 Cu3 O21 90.3(4) . . ?
O9 Cu3 O21 91.9(5) . . ?
O8 Cu3 O21 97.1(4) . . ?
O7 Cu3 O21 101.8(5) . . ?
O17 Tb1 O13 140.2(3) . . ?
O17 Tb1 O14 150.8(4) . . ?
O13 Tb1 O14 51.5(3) . . ?
O17 Tb1 O16 52.7(3) . . ?
O13 Tb1 O16 148.1(3) . . ?
O14 Tb1 O16 137.4(4) . . ?
O17 Tb1 O7 76.0(3) . . ?
O13 Tb1 O7 103.5(3) . . ?
O14 Tb1 O7 75.0(4) . . ?
O16 Tb1 O7 108.4(3) . . ?
O17 Tb1 O2 106.5(3) . . ?
O13 Tb1 O2 73.8(3) . . ?
O14 Tb1 O2 102.6(4) . . ?
O16 Tb1 O2 74.3(3) . . ?
O7 Tb1 O2 177.2(3) . . ?
O17 Tb1 O6 95.1(3) . . ?
O13 Tb1 O6 119.9(3) . . ?
O14 Tb1 O6 68.6(3) . . ?
O16 Tb1 O6 76.3(3) . . ?
O7 Tb1 O6 61.0(3) . . ?
O2 Tb1 O6 119.6(3) . . ?
O17 Tb1 O10 68.1(3) . . ?
O13 Tb1 O10 77.5(3) . . ?
O14 Tb1 O10 98.4(4) . . ?
O16 Tb1 O10 120.2(3) . . ?
O7 Tb1 O10 59.3(3) . . ?
O2 Tb1 O10 120.2(3) . . ?
O6 Tb1 O10 120.2(3) . . ?
O17 Tb1 O11 77.3(3) . . ?
O13 Tb1 O11 68.5(3) . . ?
O14 Tb1 O11 119.8(3) . . ?
O16 Tb1 O11 95.9(3) . . ?
O7 Tb1 O11 119.7(3) . . ?
O2 Tb1 O11 60.2(3) . . ?
O6 Tb1 O11 171.6(3) . . ?
O10 Tb1 O11 60.7(3) . . ?
O17 Tb1 O3 119.5(3) . . ?
O13 Tb1 O3 95.6(3) . . ?
O14 Tb1 O3 74.4(4) . . ?
O16 Tb1 O3 67.5(3) . . ?
O7 Tb1 O3 120.1(3) . . ?
O2 Tb1 O3 60.0(3) . . ?
O6 Tb1 O3 60.2(3) . . ?
O10 Tb1 O3 172.3(3) . . ?
O11 Tb1 O3 120.1(3) . . ?
O17 Tb1 N2 26.3(3) . . ?
O13 Tb1 N2 154.5(3) . . ?
O14 Tb1 N2 153.9(3) . . ?
O16 Tb1 N2 26.3(3) . . ?
O7 Tb1 N2 92.3(3) . . ?
O2 Tb1 N2 90.4(3) . . ?
O6 Tb1 N2 85.3(3) . . ?
O10 Tb1 N2 94.2(3) . . ?
O11 Tb1 N2 86.3(3) . . ?
O3 Tb1 N2 93.5(3) . . ?
O17 Tb1 N1 156.0(4) . . ?
O13 Tb1 N1 25.9(3) . . ?
O14 Tb1 N1 25.5(3) . . ?
O16 Tb1 N1 151.3(3) . . ?
O7 Tb1 N1 89.3(3) . . ?
O2 Tb1 N1 88.0(3) . . ?
O6 Tb1 N1 94.0(3) . . ?
O10 Tb1 N1 88.1(3) . . ?
O11 Tb1 N1 94.4(3) . . ?
O3 Tb1 N1 84.2(3) . . ?
N2 Tb1 N1 177.6(4) . . ?
C2 O1 Cu1 123.9(8) . . ?
C4 O2 Cu1 122.4(8) . . ?
C4 O2 Tb1 126.5(7) . . ?
Cu1 O2 Tb1 109.6(4) . . ?
C5 O3 Cu2 121.1(8) . . ?
C5 O3 Tb1 123.1(7) . . ?
Cu2 O3 Tb1 108.5(3) . . ?
C7 O4 Cu2 126.3(9) . . ?
C10 O5 Cu2 123.4(8) . . ?
C12 O6 Cu2 123.3(8) . . ?
C12 O6 Tb1 126.0(8) . . ?
Cu2 O6 Tb1 109.4(4) . . ?
C13 O7 Cu3 122.0(8) . . ?
C13 O7 Tb1 127.4(8) . . ?
Cu3 O7 Tb1 110.5(4) . . ?
C15 O8 Cu3 125.8(8) . . ?
C18 O9 Cu3 124.2(8) . . ?
C20 O10 Cu3 124.0(8) . . ?
C20 O10 Tb1 126.0(7) . . ?
Cu3 O10 Tb1 109.8(3) . . ?
C21 O11 Cu1 124.0(8) . . ?
C21 O11 Tb1 125.3(7) . . ?
Cu1 O11 Tb1 109.1(3) . . ?
C23 O12 Cu1 126.3(8) . . ?
N1 O13 Tb1 96.9(7) . . ?
N1 O14 Tb1 96.9(8) . . ?
O15 N1 O14 125.1(13) . . ?
O15 N1 O13 120.3(12) . . ?
O14 N1 O13 114.6(11) . . ?
O15 N1 Tb1 176.3(10) . . ?
O14 N1 Tb1 57.5(6) . . ?
O13 N1 Tb1 57.1(6) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
N2 O16 Tb1 94.1(7) . . ?
N2 O17 Tb1 96.4(7) . . ?
O18 N2 O16 121.6(12) . . ?
O18 N2 O17 121.6(12) . . ?
O16 N2 O17 116.8(11) . . ?
O18 N2 Tb1 177.9(10) . . ?
O16 N2 Tb1 59.5(6) . . ?
O17 N2 Tb1 57.2(6) . . ?
O1 C2 C3 125.7(11) . . ?
O1 C2 C1 116.5(11) . . ?
C3 C2 C1 117.8(11) . . ?
C4 C3 C2 125.3(12) . . ?
C4 C3 H19 117.3 . . ?
C2 C3 H19 117.3 . . ?
O2 C4 C3 124.6(11) . . ?
O2 C4 C5 113.1(10) . . ?
C3 C4 C5 122.2(11) . . ?
O3 C5 C6 127.2(12) . . ?
O3 C5 C4 112.2(10) . . ?
C6 C5 C4 120.6(11) . . ?
C5 C6 C7 125.7(12) . . ?
C5 C6 H20 117.2 . . ?
C7 C6 H20 117.2 . . ?
O4 C7 C6 123.1(12) . . ?
O4 C7 C8 119.1(13) . . ?
C6 C7 C8 117.8(12) . . ?
C7 C8 H4 109.5 . . ?
C7 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C7 C8 H6 109.5 . . ?
H4 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C10 C9 H7 109.5 . . ?
C10 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C10 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
O5 C10 C11 125.7(11) . . ?
O5 C10 C9 116.8(11) . . ?
C11 C10 C9 117.6(11) . . ?
C12 C11 C10 125.0(12) . . ?
C12 C11 H21 117.5 . . ?
C10 C11 H21 117.5 . . ?
O6 C12 C11 125.1(12) . . ?
O6 C12 C13 114.6(10) . . ?
C11 C12 C13 120.0(11) . . ?
O7 C13 C14 127.8(12) . . ?
O7 C13 C12 110.9(10) . . ?
C14 C13 C12 121.2(11) . . ?
C13 C14 C15 124.7(12) . . ?
C13 C14 H22 117.6 . . ?
C15 C14 H22 117.6 . . ?
O8 C15 C14 124.2(11) . . ?
O8 C15 C16 117.9(12) . . ?
C14 C15 C16 117.9(11) . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C18 C17 H13 109.5 . . ?
C18 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C18 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
O9 C18 C19 125.8(11) . . ?
O9 C18 C17 116.5(11) . . ?
C19 C18 C17 116.4(11) . . ?
C20 C19 C18 126.5(12) . . ?
C20 C19 H23 116.8 . . ?
C18 C19 H23 116.8 . . ?
O10 C20 C19 123.4(11) . . ?
O10 C20 C21 113.3(10) . . ?
C19 C20 C21 123.3(11) . . ?
O11 C21 C22 124.4(11) . . ?
O11 C21 C20 113.8(10) . . ?
C22 C21 C20 121.8(11) . . ?
C21 C22 C23 127.5(12) . . ?
C21 C22 H24 116.2 . . ?
C23 C22 H24 116.2 . . ?
O12 C23 C22 122.2(11) . . ?
O12 C23 C24 118.1(12) . . ?
C22 C23 C24 119.6(12) . . ?
C23 C24 H16 109.5 . . ?
C23 C24 H17 109.5 . . ?
H16 C24 H17 109.5 . . ?
C23 C24 H18 109.5 . . ?
H16 C24 H18 109.5 . . ?
H17 C24 H18 109.5 . . ?
C25 O19 Cu1 126.4(11) . . ?
C25 O19 H19A 116.8 . . ?
Cu1 O19 H19A 116.8 . . ?
O19 C25 H25 109.5 . . ?
O19 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
O19 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C26 O20 Cu2 135.6(10) . . ?
C26 O20 H20A 112.2 . . ?
Cu2 O20 H20A 112.2 . . ?
O20 C26 H28 109.5 . . ?
O20 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
O20 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C27 O21 Cu3 127.2(14) . . ?
C27 O21 H21A 116.4 . . ?
Cu3 O21 H21A 116.4 . . ?
O21 C27 H31 109.5 . . ?
O21 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
O21 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?
O24 N3 O22 124(3) . . ?
O24 N3 O23 126(3) . . ?
O22 N3 O23 109(2) . . ?
C28 O25 H40 109.5 . . ?
O25 C28 H34 109.5 . . ?
O25 C28 H35 109.5 . . ?
H34 C28 H35 109.5 . . ?
O25 C28 H36 109.5 . . ?
H34 C28 H36 109.5 . . ?
H35 C28 H36 109.5 . . ?
C29 O26 H41 109.5 . . ?
O26 C29 H42 109.5 . . ?
O26 C29 H43 109.5 . . ?
H42 C29 H43 109.5 . . ?
O26 C29 H44 109.5 . . ?
H42 C29 H44 109.5 . . ?
H43 C29 H44 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
Cu1 O11 1.918(8) . ?
Cu1 O12 1.919(9) . ?
Cu1 O1 1.930(9) . ?
Cu1 O2 1.944(8) . ?
Cu1 O19 2.200(12) . ?
Cu2 O4 1.926(9) . ?
Cu2 O3 1.928(8) . ?
Cu2 O5 1.930(9) . ?
Cu2 O6 1.940(9) . ?
Cu2 O20 2.228(10) . ?
Cu3 O10 1.914(8) . ?
Cu3 O9 1.922(8) . ?
Cu3 O8 1.923(8) . ?
Cu3 O7 1.927(9) . ?
Cu3 O21 2.203(11) . ?
Tb1 O17 2.421(10) . ?
Tb1 O13 2.427(9) . ?
Tb1 O14 2.438(10) . ?
Tb1 O16 2.472(9) . ?
Tb1 O7 2.484(8) . ?
Tb1 O2 2.489(8) . ?
Tb1 O6 2.506(8) . ?
Tb1 O10 2.514(8) . ?
Tb1 O11 2.524(8) . ?
Tb1 O3 2.541(8) . ?
Tb1 N2 2.861(11) . ?
Tb1 N1 2.869(11) . ?
O1 C2 1.242(15) . ?
O2 C4 1.307(15) . ?
O3 C5 1.306(14) . ?
O4 C7 1.237(16) . ?
O5 C10 1.263(15) . ?
O6 C12 1.277(15) . ?
O7 C13 1.316(14) . ?
O8 C15 1.261(15) . ?
O9 C18 1.229(15) . ?
O10 C20 1.319(14) . ?
O11 C21 1.316(14) . ?
O12 C23 1.273(16) . ?
O13 N1 1.264(15) . ?
O14 N1 1.246(15) . ?
O15 N1 1.227(15) . ?
C1 C2 1.488(16) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
O16 N2 1.273(15) . ?
O17 N2 1.277(15) . ?
O18 N2 1.250(15) . ?
C2 C3 1.432(17) . ?
C3 C4 1.380(16) . ?
C3 H19 0.9500 . ?
C4 C5 1.492(17) . ?
C5 C6 1.368(17) . ?
C6 C7 1.439(18) . ?
C6 H20 0.9500 . ?
C7 C8 1.453(18) . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C9 C10 1.511(17) . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C10 C11 1.406(18) . ?
C11 C12 1.395(17) . ?
C11 H21 0.9500 . ?
C12 C13 1.529(17) . ?
C13 C14 1.351(17) . ?
C14 C15 1.437(18) . ?
C14 H22 0.9500 . ?
C15 C16 1.500(16) . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 C18 1.537(16) . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 C19 1.405(18) . ?
C19 C20 1.372(17) . ?
C19 H23 0.9500 . ?
C20 C21 1.485(17) . ?
C21 C22 1.364(17) . ?
C22 C23 1.440(17) . ?
C22 H24 0.9500 . ?
C23 C24 1.487(18) . ?
C24 H16 0.9800 . ?
C24 H17 0.9800 . ?
C24 H18 0.9800 . ?
O19 C25 1.38(2) . ?
O19 H19A 0.9500 . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
O20 C26 1.41(2) . ?
O20 H20A 0.9500 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
O21 C27 1.38(2) . ?
O21 H21A 0.9500 . ?
C27 H31 0.9800 . ?
C27 H32 0.9800 . ?
C27 H33 0.9800 . ?
O22 N3 1.15(2) . ?
O23 N3 1.21(3) . ?
O24 N3 1.05(3) . ?
O25 C28 1.452(19) . ?
O25 H40 0.8400 . ?
C28 H34 0.9800 . ?
C28 H35 0.9800 . ?
C28 H36 0.9800 . ?
O26 C29 1.41(3) . ?
O26 H41 0.8400 . ?
C29 H42 0.9800 . ?
C29 H43 0.9800 . ?
C29 H44 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
Tb1 O14 N1 O15 -176.9(14) . . . . ?
Tb1 O14 N1 O13 1.1(13) . . . . ?
Tb1 O13 N1 O15 177.0(12) . . . . ?
Tb1 O13 N1 O14 -1.1(14) . . . . ?
Tb1 O16 N2 O18 178.0(11) . . . . ?
Tb1 O16 N2 O17 0.0(12) . . . . ?
Tb1 O17 N2 O18 -178.0(11) . . . . ?
Tb1 O17 N2 O16 0.0(12) . . . . ?
Cu1 O1 C2 C3 -8.0(19) . . . . ?
Cu1 O1 C2 C1 171.2(9) . . . . ?
O1 C2 C3 C4 -5(2) . . . . ?
C1 C2 C3 C4 175.3(13) . . . . ?
Cu1 O2 C4 C3 13.0(18) . . . . ?
Tb1 O2 C4 C3 177.8(10) . . . . ?
Cu1 O2 C4 C5 -169.2(8) . . . . ?
Tb1 O2 C4 C5 -4.4(15) . . . . ?
C2 C3 C4 O2 2(2) . . . . ?
C2 C3 C4 C5 -175.2(13) . . . . ?
Cu2 O3 C5 C6 -8.6(19) . . . . ?
Tb1 O3 C5 C6 -155.3(11) . . . . ?
Cu2 O3 C5 C4 172.8(8) . . . . ?
Tb1 O3 C5 C4 26.1(14) . . . . ?
O2 C4 C5 O3 -13.6(16) . . . . ?
C3 C4 C5 O3 164.3(12) . . . . ?
O2 C4 C5 C6 167.7(12) . . . . ?
C3 C4 C5 C6 -14(2) . . . . ?
O3 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 C7 179.2(13) . . . . ?
Cu2 O4 C7 C6 5(2) . . . . ?
Cu2 O4 C7 C8 -176.9(11) . . . . ?
C5 C6 C7 O4 2(3) . . . . ?
C5 C6 C7 C8 -176.7(15) . . . . ?
Cu2 O5 C10 C11 10(2) . . . . ?
Cu2 O5 C10 C9 -168.9(9) . . . . ?
O5 C10 C11 C12 5(2) . . . . ?
C9 C10 C11 C12 -176.2(13) . . . . ?
Cu2 O6 C12 C11 -8.5(18) . . . . ?
Tb1 O6 C12 C11 -174.3(10) . . . . ?
Cu2 O6 C12 C13 165.7(8) . . . . ?
Tb1 O6 C12 C13 0.0(16) . . . . ?
C10 C11 C12 O6 -6(2) . . . . ?
C10 C11 C12 C13 -179.6(13) . . . . ?
Cu3 O7 C13 C14 4.0(19) . . . . ?
Tb1 O7 C13 C14 -178.6(10) . . . . ?
Cu3 O7 C13 C12 -179.7(8) . . . . ?
Tb1 O7 C13 C12 -2.3(15) . . . . ?
O6 C12 C13 O7 1.4(17) . . . . ?
C11 C12 C13 O7 176.0(12) . . . . ?
O6 C12 C13 C14 178.0(12) . . . . ?
C11 C12 C13 C14 -7(2) . . . . ?
O7 C13 C14 C15 -2(2) . . . . ?
C12 C13 C14 C15 -177.6(12) . . . . ?
Cu3 O8 C15 C14 -3.3(19) . . . . ?
Cu3 O8 C15 C16 178.1(9) . . . . ?
C13 C14 C15 O8 1(2) . . . . ?
C13 C14 C15 C16 179.7(13) . . . . ?
Cu3 O9 C18 C19 12(2) . . . . ?
Cu3 O9 C18 C17 179.2(9) . . . . ?
O9 C18 C19 C20 -6(2) . . . . ?
C17 C18 C19 C20 -172.8(13) . . . . ?
Cu3 O10 C20 C19 -2.2(16) . . . . ?
Tb1 O10 C20 C19 173.8(9) . . . . ?
Cu3 O10 C20 C21 177.9(7) . . . . ?
Tb1 O10 C20 C21 -6.1(13) . . . . ?
C18 C19 C20 O10 0(2) . . . . ?
C18 C19 C20 C21 -179.9(13) . . . . ?
Cu1 O11 C21 C22 4.9(18) . . . . ?
Tb1 O11 C21 C22 168.6(9) . . . . ?
Cu1 O11 C21 C20 -174.2(7) . . . . ?
Tb1 O11 C21 C20 -10.5(14) . . . . ?
O10 C20 C21 O11 10.1(15) . . . . ?
C19 C20 C21 O11 -169.8(11) . . . . ?
O10 C20 C21 C22 -169.0(11) . . . . ?
C19 C20 C21 C22 11.1(19) . . . . ?
O11 C21 C22 C23 0(2) . . . . ?
C20 C21 C22 C23 179.0(12) . . . . ?
Cu1 O12 C23 C22 2.7(19) . . . . ?
Cu1 O12 C23 C24 -179.3(9) . . . . ?
C21 C22 C23 O12 -4(2) . . . . ?
C21 C22 C23 C24 177.9(13) . . . . ?
