#------------------------------------------------------------------------------
#$Date: 2015-06-05 03:20:59 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138059 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/30/4513004.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_4513004
loop_
_publ_author_name
'Wang, Kai'
'Chen, Zi-Lu'
'Zou, Hua-Hong'
'Zhang, Zhong'
'Sun, Wei-Yin'
'Liang, Fu-Pei'
_publ_section_title
;
 Two Types of Cu-Ln Heterometallic Coordination Polymers with
 2-Hydroxyisophthalate: Syntheses, Structures, and Magnetic Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2883
_journal_paper_doi               10.1021/acs.cgd.5b00327
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C24 H19 Cu3 O20 Tb, H2 O'
_chemical_formula_sum            'C24 H21 Cu3 O21 Tb'
_chemical_formula_weight         994.95
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                116.174(2)
_cell_angle_beta                 96.5555(18)
_cell_angle_gamma                92.0057(18)
_cell_formula_units_Z            2
_cell_length_a                   9.87924(19)
_cell_length_b                   12.1357(3)
_cell_length_c                   12.7211(3)
_cell_measurement_reflns_used    12631
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.4550
_cell_measurement_theta_min      2.9411
_cell_volume                     1353.57(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -14.00   19.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   30.0000 44

  2 omega  -20.00    5.50   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   90.0000 34

  3 omega    5.00   90.50   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -60.0000 114

  4 omega    2.00   89.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000   30.0000 116

  5 omega   41.00   87.50   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000   90.0000 62

  6 omega   47.00   76.25   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -120.0000 39

  7 omega  -45.00   53.25   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -80.0000  171.0000 131

  8 omega  -91.00    2.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000    0.0000 124

  9 omega -100.00  -36.25   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  -30.0000 85

 10 omega -102.00  -35.25   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  178.0000  120.0000 89

 11 omega  -45.00   12.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -80.0000  171.0000 76

 12 omega   -2.00   91.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -150.0000 124

 13 omega  -49.00   44.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000  -60.0000 124

 14 omega  -44.00   49.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889   57.0000  150.0000 124

 15 omega  -51.00   54.00   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000  -90.0000 140

 16 omega  -20.00   64.75   0.7500   20.2800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -99.0000   60.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0005722000
_diffrn_orient_matrix_UB_12      0.0347453000
_diffrn_orient_matrix_UB_13      -0.0325125000
_diffrn_orient_matrix_UB_21      -0.0538164000
_diffrn_orient_matrix_UB_22      -0.0414326000
_diffrn_orient_matrix_UB_23      -0.0424208000
_diffrn_orient_matrix_UB_31      -0.0487305000
_diffrn_orient_matrix_UB_32      0.0368329000
_diffrn_orient_matrix_UB_33      0.0329491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.793
_refine_diff_density_min         -3.146
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+13.1770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4374
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00327_si_005.cif
_cod_data_source_block           0723-lfp-wk-13071503f
_cod_depositor_comments
'Adding full bibliography for 4513003--4513006.cif.'
_cod_original_cell_volume        1353.57(5)
_cod_database_code               4513004
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O20-H20a = O20-H20b
 0.85 with sigma of 0.01
 H20a-H20b
 1.4 with sigma of 0.02
 O18-H18b = O18-H18a
 0.85 with sigma of 0.01
 H18b-H18a
 1.4 with sigma of 0.02
 O19-H19a = O19-H19b
 0.85 with sigma of 0.01
 H19a-H19b
 1.4 with sigma of 0.02
 O21-H21a = O21-H21b
 0.85 with sigma of 0.01
 H21a-H21b
 1.4 with sigma of 0.02
 O16-H16a
 0.85 with sigma of 0.01
 H20a-H20b
 1.4 with sigma of 0.02
 O17-H17b = O17-H17a
 0.85 with sigma of 0.01
 H17b-H17a
 1.4 with sigma of 0.02
 O16-H16a = O16-H16b
 0.85 with sigma of 0.01
 H16a-H16b
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C19(H19), C20(H20),
 C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb -0.24922(4) 1.70402(3) 0.72347(3) 0.01992(14) Uani 1 d . .
Cu1 Cu -0.18201(13) 1.10507(11) 0.62798(11) 0.0423(3) Uani 1 d . .
Cu2 Cu -0.23153(10) 1.32486(9) 0.60453(8) 0.0264(2) Uani 1 d . .
Cu3 Cu -0.47404(10) 1.88446(8) 0.50647(8) 0.0244(2) Uani 1 d . .
O1 O -0.1026(6) 1.1033(5) 0.9426(5) 0.0281(12) Uani 1 d . .
O2 O -0.1388(6) 1.0754(5) 0.7608(5) 0.0267(12) Uani 1 d . .
O3 O -0.1833(6) 1.2762(5) 0.7271(5) 0.0261(12) Uani 1 d . .
O4 O -0.2332(5) 1.4921(4) 0.7177(4) 0.0213(11) Uani 1 d . .
O5 O -0.2073(6) 1.6557(5) 0.8869(5) 0.0287(13) Uani 1 d . .
O6 O -0.1214(12) 0.7969(8) 0.3516(8) 0.082(3) Uani 1 d . U
O7 O -0.1941(7) 0.9368(5) 0.5085(5) 0.0373(15) Uani 1 d . .
O8 O -0.2355(6) 1.1509(5) 0.5046(4) 0.0248(12) Uani 1 d . .
O9 O -0.2853(7) 1.3565(5) 0.4736(5) 0.0347(14) Uani 1 d . .
O10 O -0.2686(7) 1.3393(6) 0.2982(6) 0.0426(16) Uani 1 d . .
O11 O -0.3676(6) 1.8808(5) 0.8164(5) 0.0292(13) Uani 1 d . .
O12 O -0.4252(6) 1.8472(5) 0.6347(5) 0.0266(12) Uani 1 d . .
O13 O -0.4713(6) 2.0572(4) 0.6086(4) 0.0228(11) Uani 1 d . .
O14 O -0.5206(7) 2.2807(5) 0.6084(5) 0.0319(13) Uani 1 d . .
O15 O -0.5176(7) 2.4345(5) 0.7854(5) 0.0328(14) Uani 1 d . .
O16 O -0.3176(7) 1.5992(6) 0.5165(5) 0.0370(15) Uani 1 d D .
O17 O -0.1270(6) 1.8162(5) 0.6397(5) 0.0303(13) Uani 1 d D .
O18 O -0.0863(6) 1.8590(5) 0.8691(5) 0.0287(13) Uani 1 d D .
O19 O -0.4650(6) 1.6145(6) 0.7245(6) 0.0335(14) Uani 1 d D .
O20 O -0.0317(6) 1.6169(6) 0.6737(6) 0.0371(15) Uani 1 d D .
C1 C -0.1289(7) 1.1470(7) 0.8725(7) 0.0214(16) Uani 1 d . .
C2 C -0.1497(7) 1.2805(7) 0.9180(7) 0.0213(16) Uani 1 d . .
C3 C -0.1488(9) 1.3474(8) 1.0397(7) 0.0296(18) Uani 1 d . .
H3 H -0.1343 1.3079 1.0877 0.036 Uiso 1 calc R .
C4 C -0.1691(10) 1.4707(8) 1.0903(7) 0.033(2) Uani 1 d . .
H4 H -0.1714 1.5133 1.1713 0.040 Uiso 1 calc R .
C5 C -0.1858(9) 1.5299(7) 1.0209(7) 0.0269(17) Uani 1 d . .
H5 H -0.1947 1.6142 1.0562 0.032 Uiso 1 calc R .
C6 C -0.1897(8) 1.4680(7) 0.8990(7) 0.0213(15) Uani 1 d . .
C7 C -0.1750(7) 1.3392(7) 0.8446(7) 0.0194(15) Uani 1 d . .
C8 C -0.2096(7) 1.5409(7) 0.8313(7) 0.0213(16) Uani 1 d . .
C9 C -0.1658(10) 0.8971(8) 0.4005(8) 0.036(2) Uani 1 d . .
C10 C -0.1893(8) 0.9726(7) 0.3368(7) 0.0262(17) Uani 1 d . .
C11 C -0.1830(9) 0.9152(8) 0.2155(8) 0.0310(19) Uani 1 d . .
H11 H -0.1629 0.8335 0.1803 0.037 Uiso 1 calc R .
C12 C -0.2053(9) 0.9750(9) 0.1467(7) 0.034(2) Uani 1 d . .
H12 H -0.2034 0.9339 0.0656 0.041 Uiso 1 calc R .
C13 C -0.2307(8) 1.0968(9) 0.1991(7) 0.0303(19) Uani 1 d . .
H13 H -0.2434 1.1382 0.1528 0.036 Uiso 1 calc R .
C14 C -0.2382(7) 1.1609(7) 0.3219(7) 0.0216(16) Uani 1 d . .
C15 C -0.2209(7) 1.0966(7) 0.3897(6) 0.0175(14) Uani 1 d . .
C16 C -0.2654(7) 1.2928(7) 0.3668(7) 0.0237(16) Uani 1 d . .
C17 C -0.4145(7) 1.9207(7) 0.7456(7) 0.0199(15) Uani 1 d . .
C18 C -0.4528(7) 2.0491(7) 0.7932(6) 0.0181(15) Uani 1 d . .
C19 C -0.4591(8) 2.1106(7) 0.9161(7) 0.0265(17) Uani 1 d . .
H19 H -0.4423 2.0687 0.9616 0.032 Uiso 1 calc R .
C20 C -0.4894(9) 2.2304(8) 0.9694(7) 0.0311(19) Uani 1 d . .
H20 H -0.4967 2.2683 1.0497 0.037 Uiso 1 calc R .
C21 C -0.5091(8) 2.2947(7) 0.9036(7) 0.0232(16) Uani 1 d . .
H21 H -0.5267 2.3770 0.9410 0.028 Uiso 1 calc R .
C22 C -0.5034(7) 2.2393(7) 0.7818(7) 0.0205(15) Uani 1 d . .
C23 C -0.4769(7) 2.1144(7) 0.7263(6) 0.0186(15) Uani 1 d . .
C24 C -0.5157(8) 2.3234(7) 0.7227(7) 0.0232(16) Uani 1 d . .
H16A H -0.312(14) 1.522(2) 0.479(10) 0.08(4) Uiso 1 d D .
H16B H -0.363(18) 1.625(11) 0.472(10) 0.14(8) Uiso 1 d D .
H17A H -0.140(12) 1.839(9) 0.585(6) 0.06(3) Uiso 1 d D .
H17B H -0.103(14) 1.878(6) 0.707(4) 0.08(5) Uiso 1 d D .
H18A H -0.104(13) 1.933(4) 0.887(8) 0.08(5) Uiso 1 d D .
H18B H -0.041(8) 1.856(7) 0.929(5) 0.03(2) Uiso 1 d D .
H19A H -0.473(9) 1.566(8) 0.756(9) 0.05(3) Uiso 1 d D .
H19B H -0.539(5) 1.647(9) 0.720(9) 0.05(3) Uiso 1 d D .
H20A H 0.050(3) 1.651(7) 0.695(8) 0.03(3) Uiso 1 d D .
H20B H -0.031(8) 1.5389(13) 0.638(11) 0.08(4) Uiso 1 d D .
O21 O 0.0112(7) 1.3690(6) 0.5827(6) 0.0414(16) Uani 1 d D .
H21A H 0.056(9) 1.357(9) 0.526(6) 0.05(3) Uiso 1 d D .
H21B H 0.038(11) 1.326(10) 0.617(9) 0.07(4) Uiso 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O4 Tb1 C8 26.52(19) . .
O5 Tb1 O4 51.94(17) . .
O5 Tb1 O17 137.2(2) . .
O5 Tb1 O20 84.3(2) . .
O5 Tb1 C8 25.4(2) . .
O11 Tb1 O4 138.45(18) . .
O11 Tb1 O5 97.89(19) . .
O11 Tb1 O17 88.0(2) . .
O11 Tb1 O20 148.5(2) . .
O11 Tb1 C8 119.2(2) . .
O16 Tb1 O4 86.97(19) . .
O16 Tb1 O5 138.4(2) . .
O16 Tb1 O11 112.6(2) . .
O16 Tb1 O17 73.8(2) . .
O16 Tb1 O18 141.8(2) . .
O16 Tb1 O20 83.6(2) . .
O16 Tb1 C8 113.3(2) . .
O17 Tb1 O4 133.46(19) . .
O17 Tb1 O20 70.3(2) . .
O17 Tb1 C8 142.0(2) . .
O18 Tb1 O4 113.87(18) . .
O18 Tb1 O5 72.5(2) . .
O18 Tb1 O11 73.5(2) . .
O18 Tb1 O17 68.7(2) . .
O18 Tb1 O20 77.4(2) . .
O18 Tb1 C8 92.7(2) . .
O19 Tb1 O4 68.27(18) . .
O19 Tb1 O5 77.1(2) . .
O19 Tb1 O11 78.3(2) . .
O19 Tb1 O16 82.0(2) . .
O19 Tb1 O17 145.0(2) . .
O19 Tb1 O18 134.6(2) . .
O19 Tb1 O20 132.2(2) . .
O19 Tb1 C8 71.1(2) . .
O20 Tb1 O4 65.62(19) . .
O20 Tb1 C8 73.5(2) . .
O2 Cu1 Cu2 132.49(17) . .
O2 Cu1 O3 91.0(2) . .
O2 Cu1 O7 97.6(3) . .
O2 Cu1 O8 173.5(2) . .
O3 Cu1 Cu2 41.55(16) . .
O3 Cu1 O7 171.2(3) . .
O3 Cu1 O8 83.3(2) . .
O7 Cu1 Cu2 129.83(19) . .
O8 Cu1 Cu2 41.76(16) . .
O8 Cu1 O7 88.1(2) . .
O3 Cu2 Cu1 41.06(15) . .
O3 Cu2 O8 82.6(2) . .
O4 Cu2 Cu1 132.49(16) . .
O4 Cu2 O3 91.5(2) . .
O4 Cu2 O8 173.2(2) . .
O8 Cu2 Cu1 41.53(15) . .
O9 Cu2 Cu1 133.59(18) . .
O9 Cu2 O3 174.4(2) . .
O9 Cu2 O4 93.8(2) . .
O9 Cu2 O8 92.1(2) . .
O12 Cu3 Cu3 132.83(17) . 2_496
O12 Cu3 O13 92.8(2) . .
O12 Cu3 O13 172.5(2) . 2_496
O13 Cu3 Cu3 39.92(14) 2_496 2_496
O13 Cu3 Cu3 40.09(15) . 2_496
O13 Cu3 O13 80.0(2) . 2_496
O14 Cu3 Cu3 133.48(18) 2_496 2_496
O14 Cu3 O12 93.7(2) 2_496 .
O14 Cu3 O13 173.5(2) 2_496 .
O14 Cu3 O13 93.6(2) 2_496 2_496
C1 O2 Cu1 131.6(5) . .
Cu1 O3 Cu2 97.4(2) . .
C7 O3 Cu1 130.9(5) . .
C7 O3 Cu2 130.9(5) . .
Cu2 O4 Tb1 139.1(3) . .
C8 O4 Tb1 91.0(4) . .
C8 O4 Cu2 129.5(5) . .
C8 O5 Tb1 99.4(5) . .
C9 O7 Cu1 127.4(6) . .
Cu1 O8 Cu2 96.7(2) . .
C15 O8 Cu1 130.8(5) . .
C15 O8 Cu2 126.7(5) . .
C16 O9 Cu2 127.3(5) . .
C17 O11 Tb1 112.0(5) . .
C17 O12 Cu3 127.5(5) . .
Cu3 O13 Cu3 100.0(2) . 2_496
C23 O13 Cu3 127.8(4) . 2_496
C23 O13 Cu3 128.7(4) . .
C24 O14 Cu3 128.3(5) . 2_496
Tb1 O16 H16A 120(8) . .
Tb1 O16 H16B 128(9) . .
H16A O16 H16B 111(3) . .
Tb1 O17 H17A 139(8) . .
Tb1 O17 H17B 93(8) . .
H17A O17 H17B 110(3) . .
Tb1 O18 H18A 115(7) . .
Tb1 O18 H18B 126(6) . .
H18A O18 H18B 110(3) . .
Tb1 O19 H19A 122(6) . .
Tb1 O19 H19B 123(6) . .
H19A O19 H19B 111(3) . .
Tb1 O20 H20A 130(5) . .
Tb1 O20 H20B 119(6) . .
H20A O20 H20B 110(2) . .
O1 C1 O2 118.8(7) . .
O1 C1 C2 119.8(7) . .
O2 C1 C2 121.4(7) . .
C3 C2 C1 116.7(7) . .
C3 C2 C7 119.6(7) . .
C7 C2 C1 123.6(7) . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.3(8) . .
C4 C3 H3 119.4 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.5(8) . .
C5 C4 H4 120.2 . .
C4 C5 H5 119.1 . .
C4 C5 C6 121.8(7) . .
C6 C5 H5 119.1 . .
C5 C6 C7 119.3(7) . .
C5 C6 C8 117.6(7) . .
C7 C6 C8 123.1(7) . .
O3 C7 C2 121.0(6) . .
O3 C7 C6 120.6(6) . .
C2 C7 C6 118.3(7) . .
O4 C8 Tb1 62.4(4) . .
O4 C8 C6 123.5(7) . .
O5 C8 Tb1 55.2(4) . .
O5 C8 O4 117.7(7) . .
O5 C8 C6 118.9(7) . .
C6 C8 Tb1 174.0(5) . .
O6 C9 O7 120.2(8) . .
O6 C9 C10 119.7(8) . .
O7 C9 C10 120.0(7) . .
C11 C10 C9 116.9(7) . .
C11 C10 C15 118.6(8) . .
C15 C10 C9 124.5(7) . .
C10 C11 H11 118.9 . .
C12 C11 C10 122.2(8) . .
C12 C11 H11 118.9 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.1(8) . .
C13 C12 H12 120.5 . .
C12 C13 H13 119.2 . .
C12 C13 C14 121.7(8) . .
C14 C13 H13 119.2 . .
C13 C14 C16 115.9(7) . .
C15 C14 C13 118.3(7) . .
C15 C14 C16 125.8(7) . .
O8 C15 C10 119.5(6) . .
O8 C15 C14 120.6(6) . .
C14 C15 C10 120.0(7) . .
O9 C16 C14 121.2(7) . .
O10 C16 O9 120.4(7) . .
O10 C16 C14 118.4(7) . .
O11 C17 O12 117.4(7) . .
O11 C17 C18 119.0(7) . .
O12 C17 C18 123.6(7) . .
C19 C18 C17 116.7(7) . .
C23 C18 C17 124.8(7) . .
C23 C18 C19 118.4(7) . .
C18 C19 H19 119.3 . .
C20 C19 C18 121.4(8) . .
C20 C19 H19 119.3 . .
C19 C20 H20 120.2 . .
C19 C20 C21 119.7(8) . .
C21 C20 H20 120.2 . .
C20 C21 H21 119.2 . .
C20 C21 C22 121.6(7) . .
C22 C21 H21 119.2 . .
C21 C22 C23 118.5(7) . .
C21 C22 C24 115.9(6) . .
C23 C22 C24 125.5(7) . .
O13 C23 C18 119.4(6) . .
O13 C23 C22 120.3(6) . .
C18 C23 C22 120.3(7) . .
O14 C24 C22 121.4(7) . .
O15 C24 O14 120.2(7) . .
O15 C24 C22 118.3(7) . .
H21A O21 H21B 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.551(5) .
Tb1 O5 2.395(6) .
Tb1 O11 2.371(5) .
Tb1 O16 2.363(6) .
Tb1 O17 2.430(6) .
Tb1 O18 2.365(5) .
Tb1 O19 2.363(6) .
Tb1 O20 2.452(6) .
Tb1 C8 2.877(8) .
Cu1 Cu2 2.8641(15) .
Cu1 O2 1.884(5) .
Cu1 O3 1.897(5) .
Cu1 O7 1.922(6) .
Cu1 O8 1.912(5) .
Cu2 O3 1.915(5) .
Cu2 O4 1.903(5) .
Cu2 O8 1.921(5) .
Cu2 O9 1.892(6) .
Cu3 Cu3 2.9398(18) 2_496
Cu3 O12 1.893(5) .
Cu3 O13 1.922(5) 2_496
Cu3 O13 1.916(5) .
Cu3 O14 1.883(5) 2_496
O1 C1 1.232(9) .
O2 C1 1.287(9) .
O3 C7 1.337(9) .
O4 C8 1.285(9) .
O5 C8 1.252(9) .
O6 C9 1.220(11) .
O7 C9 1.308(11) .
O8 C15 1.340(9) .
O9 C16 1.275(10) .
O10 C16 1.230(10) .
O11 C17 1.250(9) .
O12 C17 1.283(9) .
O13 Cu3 1.922(5) 2_496
O13 C23 1.354(9) .
O14 Cu3 1.883(5) 2_496
O14 C24 1.305(10) .
O15 C24 1.229(9) .
O16 H16A 0.850(7) .
O16 H16B 0.850(11) .
O17 H17A 0.850(11) .
O17 H17B 0.850(11) .
O18 H18A 0.850(10) .
O18 H18B 0.850(11) .
O19 H19A 0.849(11) .
O19 H19B 0.849(11) .
O20 H20A 0.851(11) .
O20 H20B 0.851(11) .
C1 C2 1.493(11) .
C2 C3 1.394(11) .
C2 C7 1.409(10) .
C3 H3 0.9300 .
C3 C4 1.376(12) .
C4 H4 0.9300 .
C4 C5 1.364(12) .
C5 H5 0.9300 .
C5 C6 1.388(11) .
C6 C7 1.424(10) .
C6 C8 1.486(10) .
C9 C10 1.476(12) .
C10 C11 1.395(12) .
C10 C15 1.416(11) .
C11 H11 0.9300 .
C11 C12 1.367(13) .
C12 H12 0.9300 .
C12 C13 1.373(13) .
C13 H13 0.9300 .
C13 C14 1.418(11) .
C14 C15 1.397(10) .
C14 C16 1.490(11) .
C17 C18 1.483(10) .
C18 C19 1.415(11) .
C18 C23 1.403(10) .
C19 H19 0.9300 .
C19 C20 1.368(12) .
C20 H20 0.9300 .
C20 C21 1.378(12) .
C21 H21 0.9300 .
C21 C22 1.400(11) .
C22 C23 1.411(10) .
C22 C24 1.511(11) .
O21 H21A 0.850(11) .
O21 H21B 0.850(11) .
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_4
Tb1 O4 C8 O5 0.9(7) . .
Tb1 O4 C8 C6 178.8(6) . .
Tb1 O5 C8 O4 -0.9(7) . .
Tb1 O5 C8 C6 -179.0(6) . .
Tb1 O11 C17 O12 18.0(8) . .
Tb1 O11 C17 C18 -161.3(5) . .
Cu1 Cu2 O3 C7 -170.6(8) . .
Cu1 Cu2 O4 Tb1 172.0(2) . .
Cu1 Cu2 O4 C8 1.0(7) . .
Cu1 Cu2 O8 C15 -155.3(7) . .
Cu1 Cu2 O9 C16 -26.6(8) . .
Cu1 O2 C1 O1 177.8(5) . .
Cu1 O2 C1 C2 -1.6(11) . .
Cu1 O3 C7 C2 6.3(11) . .
Cu1 O3 C7 C6 -174.7(5) . .
Cu1 O7 C9 O6 148.7(10) . .
Cu1 O7 C9 C10 -32.1(13) . .
Cu1 O8 C15 C10 16.2(10) . .
Cu1 O8 C15 C14 -164.6(5) . .
Cu2 Cu1 O2 C1 4.4(8) . .
Cu2 Cu1 O3 C7 170.6(8) . .
Cu2 Cu1 O7 C9 34.0(9) . .
Cu2 Cu1 O8 C15 153.7(8) . .
Cu2 O3 C7 C2 173.8(5) . .
Cu2 O3 C7 C6 -7.1(11) . .
Cu2 O4 C8 Tb1 174.1(6) . .
Cu2 O4 C8 O5 175.0(5) . .
Cu2 O4 C8 C6 -7.0(10) . .
Cu2 O8 C15 C10 162.9(5) . .
Cu2 O8 C15 C14 -17.9(10) . .
Cu2 O9 C16 O10 -158.9(6) . .
Cu2 O9 C16 C14 21.2(11) . .
Cu3 Cu3 O12 C17 5.2(7) 2_496 .
Cu3 Cu3 O13 C23 159.8(7) 2_496 .
Cu3 O12 C17 O11 -173.0(5) . .
Cu3 O12 C17 C18 6.2(10) . .
Cu3 O13 C23 C18 169.9(5) 2_496 .
Cu3 O13 C23 C18 15.4(10) . .
Cu3 O13 C23 C22 -166.2(5) . .
Cu3 O13 C23 C22 -11.6(10) 2_496 .
Cu3 O14 C24 O15 -177.4(6) 2_496 .
Cu3 O14 C24 C22 4.4(11) 2_496 .
O1 C1 C2 C3 -5.0(11) . .
O1 C1 C2 C7 177.6(7) . .
O2 Cu1 Cu2 O3 1.9(4) . .
O2 Cu1 Cu2 O4 -0.4(3) . .
O2 Cu1 Cu2 O8 -175.7(4) . .
O2 Cu1 Cu2 O9 -175.7(4) . .
O2 Cu1 O3 Cu2 -178.6(3) . .
O2 Cu1 O3 C7 -8.1(7) . .
O2 Cu1 O7 C9 -149.1(8) . .
O2 Cu1 O8 Cu2 29(2) . .
O2 Cu1 O8 C15 -177(2) . .
O2 C1 C2 C3 174.4(7) . .
O2 C1 C2 C7 -2.9(11) . .
O3 Cu1 Cu2 O4 -2.2(3) . .
O3 Cu1 Cu2 O8 -177.6(4) . .
O3 Cu1 Cu2 O9 -177.6(4) . .
O3 Cu1 O2 C1 5.6(7) . .
O3 Cu1 O7 C9 44(2) . .
O3 Cu1 O8 Cu2 1.6(3) . .
O3 Cu1 O8 C15 155.3(7) . .
O3 Cu2 O4 Tb1 170.6(4) . .
O3 Cu2 O4 C8 -0.4(6) . .
O3 Cu2 O8 Cu1 -1.6(2) . .
O3 Cu2 O8 C15 -156.9(6) . .
O3 Cu2 O9 C16 -43(3) . .
O4 Tb1 O5 C8 0.5(4) . .
O4 Tb1 O11 C17 -135.3(5) . .
O4 Tb1 C8 O5 -179.1(7) . .
O4 Tb1 C8 C6 -171(5) . .
O4 Cu2 O3 Cu1 178.4(3) . .
O4 Cu2 O3 C7 7.8(7) . .
O4 Cu2 O8 Cu1 -30(2) . .
O4 Cu2 O8 C15 174.5(18) . .
O4 Cu2 O9 C16 156.9(7) . .
O5 Tb1 O4 Cu2 -173.6(5) . .
O5 Tb1 O4 C8 -0.5(4) . .
O5 Tb1 O11 C17 -173.9(5) . .
O5 Tb1 C8 O4 179.1(7) . .
O5 Tb1 C8 C6 8(5) . .
O6 C9 C10 C11 11.4(15) . .
O6 C9 C10 C15 -170.3(10) . .
O7 Cu1 Cu2 O3 177.6(4) . .
O7 Cu1 Cu2 O4 175.4(3) . .
O7 Cu1 Cu2 O8 0.0(4) . .
O7 Cu1 Cu2 O9 0.1(4) . .
O7 Cu1 O2 C1 -172.3(7) . .
O7 Cu1 O3 Cu2 -12.0(19) . .
O7 Cu1 O3 C7 158.5(16) . .
O7 Cu1 O8 Cu2 -180.0(3) . .
O7 Cu1 O8 C15 -26.2(7) . .
O7 C9 C10 C11 -167.7(8) . .
O7 C9 C10 C15 10.6(14) . .
O8 Cu1 Cu2 O3 177.6(4) . .
O8 Cu1 Cu2 O4 175.4(3) . .
O8 Cu1 Cu2 O9 0.0(4) . .
O8 Cu1 O2 C1 -22(3) . .
O8 Cu1 O3 Cu2 -1.6(3) . .
O8 Cu1 O3 C7 168.9(7) . .
O8 Cu1 O7 C9 34.1(8) . .
O8 Cu2 O3 Cu1 1.6(3) . .
O8 Cu2 O3 C7 -169.0(7) . .
O8 Cu2 O4 Tb1 -161.1(18) . .
O8 Cu2 O4 C8 28(2) . .
O8 Cu2 O9 C16 -26.5(7) . .
O9 Cu2 O3 Cu1 18(3) . .
O9 Cu2 O3 C7 -152(2) . .
O9 Cu2 O4 Tb1 -11.3(4) . .
O9 Cu2 O4 C8 177.7(6) . .
O9 Cu2 O8 Cu1 -180.0(3) . .
O9 Cu2 O8 C15 24.7(6) . .
O11 Tb1 O4 Cu2 134.8(4) . .
O11 Tb1 O4 C8 -52.2(5) . .
O11 Tb1 O5 C8 148.9(5) . .
O11 Tb1 C8 O4 143.1(4) . .
O11 Tb1 C8 O5 -35.9(5) . .
O11 Tb1 C8 C6 -28(5) . .
O11 C17 C18 C19 -12.1(10) . .
O11 C17 C18 C23 165.0(7) . .
O12 Cu3 O13 Cu3 -178.1(3) . 2_496
O12 Cu3 O13 C23 -18.3(6) . .
O12 C17 C18 C19 168.6(7) . .
O12 C17 C18 C23 -14.2(11) . .
O13 Cu3 O12 C17 6.9(6) . .
O13 Cu3 O12 C17 -8(2) 2_496 .
O13 Cu3 O13 Cu3 0.0 2_496 2_496
O13 Cu3 O13 C23 159.8(7) 2_496 .
O14 Cu3 O12 C17 -174.0(6) 2_496 .
O14 Cu3 O13 Cu3 10(2) 2_496 2_496
O14 Cu3 O13 C23 169(2) 2_496 .
O16 Tb1 O4 Cu2 13.3(4) . .
O16 Tb1 O4 C8 -173.6(4) . .
O16 Tb1 O5 C8 11.0(6) . .
O16 Tb1 O11 C17 -22.7(6) . .
O16 Tb1 C8 O4 7.0(5) . .
O16 Tb1 C8 O5 -172.1(5) . .
O16 Tb1 C8 C6 -164(5) . .
O17 Tb1 O4 Cu2 -50.8(5) . .
O17 Tb1 O4 C8 122.3(4) . .
O17 Tb1 O5 C8 -115.6(5) . .
O17 Tb1 O11 C17 48.8(5) . .
O17 Tb1 C8 O4 -86.3(5) . .
O17 Tb1 C8 O5 94.6(5) . .
O17 Tb1 C8 C6 103(5) . .
O18 Tb1 O4 Cu2 -133.5(4) . .
O18 Tb1 O4 C8 39.6(5) . .
O18 Tb1 O5 C8 -141.3(5) . .
O18 Tb1 O11 C17 117.1(5) . .
O18 Tb1 C8 O4 -144.3(4) . .
O18 Tb1 C8 O5 36.6(5) . .
O18 Tb1 C8 C6 45(5) . .
O19 Tb1 O4 Cu2 96.0(4) . .
O19 Tb1 O4 C8 -91.0(4) . .
O19 Tb1 O5 C8 72.9(5) . .
O19 Tb1 O11 C17 -98.8(5) . .
O19 Tb1 C8 O4 79.1(4) . .
O19 Tb1 C8 O5 -100.0(5) . .
O19 Tb1 C8 C6 -92(5) . .
O20 Tb1 O4 Cu2 -71.0(4) . .
O20 Tb1 O4 C8 102.0(5) . .
O20 Tb1 O5 C8 -62.8(5) . .
O20 Tb1 O11 C17 94.1(6) . .
O20 Tb1 C8 O4 -68.3(4) . .
O20 Tb1 C8 O5 112.6(5) . .
O20 Tb1 C8 C6 121(5) . .
C1 C2 C3 C4 -179.1(8) . .
C1 C2 C7 O3 0.6(11) . .
C1 C2 C7 C6 -178.4(7) . .
C2 C3 C4 C5 -2.2(14) . .
C3 C2 C7 O3 -176.7(7) . .
C3 C2 C7 C6 4.3(11) . .
C3 C4 C5 C6 3.2(14) . .
C4 C5 C6 C7 -0.5(13) . .
C4 C5 C6 C8 179.4(8) . .
C5 C6 C7 O3 177.6(7) . .
C5 C6 C7 C2 -3.3(11) . .
C5 C6 C8 Tb1 0(5) . .
C5 C6 C8 O4 -170.4(7) . .
C5 C6 C8 O5 7.5(11) . .
C7 C2 C3 C4 -1.6(12) . .
C7 C6 C8 Tb1 180(100) . .
C7 C6 C8 O4 9.5(12) . .
C7 C6 C8 O5 -172.6(7) . .
C8 Tb1 O4 Cu2 -173.1(7) . .
C8 Tb1 O11 C17 -159.1(5) . .
C8 C6 C7 O3 -2.3(11) . .
C8 C6 C7 C2 176.8(7) . .
C9 C10 C11 C12 178.8(8) . .
C9 C10 C15 O8 -2.3(12) . .
C9 C10 C15 C14 178.5(8) . .
C10 C11 C12 C13 2.1(13) . .
C11 C10 C15 O8 176.0(7) . .
C11 C10 C15 C14 -3.2(11) . .
C11 C12 C13 C14 -1.8(13) . .
C12 C13 C14 C15 -0.9(12) . .
C12 C13 C14 C16 179.6(7) . .
C13 C14 C15 O8 -175.8(7) . .
C13 C14 C15 C10 3.4(11) . .
C13 C14 C16 O9 174.2(7) . .
C13 C14 C16 O10 -5.7(11) . .
C15 C10 C11 C12 0.4(12) . .
C15 C14 C16 O9 -5.2(12) . .
C15 C14 C16 O10 174.9(7) . .
C16 C14 C15 O8 3.7(11) . .
C16 C14 C15 C10 -177.2(7) . .
C17 C18 C19 C20 178.0(7) . .
C17 C18 C23 O13 2.9(11) . .
C17 C18 C23 C22 -175.5(7) . .
C18 C19 C20 C21 -2.5(13) . .
C19 C18 C23 O13 180.0(7) . .
C19 C18 C23 C22 1.6(11) . .
C19 C20 C21 C22 2.1(13) . .
C20 C21 C22 C23 0.1(12) . .
C20 C21 C22 C24 -175.3(7) . .
C21 C22 C23 O13 179.6(7) . .
C21 C22 C23 C18 -2.0(11) . .
C21 C22 C24 O14 -175.5(7) . .
C21 C22 C24 O15 6.2(11) . .
C23 C18 C19 C20 0.7(12) . .
C23 C22 C24 O14 9.5(12) . .
C23 C22 C24 O15 -168.8(8) . .
C24 C22 C23 O13 -5.4(11) . .
C24 C22 C23 C18 173.0(7) . .
