#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:33:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/63/7046353.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_7046353
loop_
_publ_author_name
'Zhang, Ruilian'
'Wang, Li'
'Xu, Cong'
'Yang, Huan'
'Chen, Wanmin'
'Gao, Guoshu'
'Liu, Weisheng'
_publ_section_title
;
 Anion-induced 3d-4f luminescent coordination clusters: structural
 characteristics and chemical fixation of CO₂ under mild
 conditions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7159
_journal_page_last               7165
_journal_paper_doi               10.1039/c8dt01292j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C38 H42 N4 O30 Tb2 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H48 N6 O30 Tb2 Zn2'
_chemical_formula_weight         1565.44
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1pwphr
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                111.335(5)
_cell_angle_beta                 101.544(7)
_cell_angle_gamma                102.840(6)
_cell_formula_units_Z            1
_cell_length_a                   10.8386(9)
_cell_length_b                   11.0943(5)
_cell_length_c                   13.3764(9)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    290.83(10)
_cell_measurement_theta_max      27.4960
_cell_measurement_theta_min      3.7470
_cell_volume                     1389.11(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.83(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   16.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3041  -99.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   32.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   60.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -99.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -38.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   36.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000  -60.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0243049000
_diffrn_orient_matrix_UB_12      0.0016349000
_diffrn_orient_matrix_UB_13      0.0457670000
_diffrn_orient_matrix_UB_21      0.0659183000
_diffrn_orient_matrix_UB_22      0.0184898000
_diffrn_orient_matrix_UB_23      0.0350427000
_diffrn_orient_matrix_UB_31      0.0067892000
_diffrn_orient_matrix_UB_32      0.0701170000
_diffrn_orient_matrix_UB_33      0.0161604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9549
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0373
_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4508
_reflns_number_total             5447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01292j2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7046347--7046353.cif.'
_cod_original_cell_volume        1389.11(17)
_cod_database_code               7046353
_shelx_shelxl_version_number     2018/1
_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_max   0.544
_shelx_estimated_absorpt_t_min   0.377
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B,H8C} of C8, {H17A,H17B,H17C} of C17
 At 1.5 times of:
  {H9A,H9B,H9C} of C9, {H19A,H19B,H19C} of C19, {H21A,H21B,H21C} of C21,
  {H18A,H18B,H18C} of C18
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C4(H4), C3(H3), C14(H14), C5(H5)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.51646(3) 0.77248(2) 0.28278(2) 0.03380(10) Uani 1 1 d . .
Zn1 Zn 0.47151(6) 1.08348(6) 0.43295(5) 0.03092(15) Uani 1 1 d . .
O7 O 0.2946(4) 1.0719(4) 0.3119(3) 0.0452(10) Uani 1 1 d . .
O3 O 0.5681(4) 0.8258(4) 0.1252(3) 0.0483(10) Uani 1 1 d . .
C10 C 0.2297(5) 1.1414(5) 0.4758(4) 0.0339(12) Uani 1 1 d . .
O6 O 0.2595(4) 1.2069(4) 0.7120(3) 0.0469(10) Uani 1 1 d . .
O5 O 0.3515(3) 1.1506(3) 0.5285(3) 0.0354(8) Uani 1 1 d . .
O8 O 0.0591(5) 1.2308(5) 0.6855(4) 0.0734(14) Uani 1 1 d . .
C11 C 0.1965(6) 1.1024(5) 0.3579(4) 0.0368(13) Uani 1 1 d . .
C15 C 0.1321(6) 1.1672(5) 0.5268(5) 0.0414(14) Uani 1 1 d . .
C7 C 0.6367(6) 1.2909(6) 0.3780(5) 0.0515(17) Uani 1 1 d . .
C2 C 0.6148(6) 0.9627(7) 0.1454(5) 0.0480(15) Uani 1 1 d . .
C18 C 0.2740(6) 1.0462(6) 0.1951(4) 0.0505(16) Uani 1 1 d . .
H18A H 0.259327 1.123574 0.184496 0.076 Uiso 1 1 calc GR .
H18B H 0.197838 0.966470 0.148381 0.076 Uiso 1 1 calc GR .
H18C H 0.351232 1.031586 0.174580 0.076 Uiso 1 1 calc GR .
C16 C 0.1583(6) 1.2038(6) 0.6489(5) 0.0455(14) Uani 1 1 d . .
C1 C 0.6068(5) 1.0578(6) 0.2499(4) 0.0368(13) Uani 1 1 d . .
C6 C 0.6461(6) 1.1959(6) 0.2764(5) 0.0444(15) Uani 1 1 d . .
C13 C -0.0196(7) 1.1264(7) 0.3510(6) 0.0630(19) Uani 1 1 d . .
H13 H -0.101275 1.123688 0.310234 0.076 Uiso 1 1 calc R .
C12 C 0.0745(6) 1.0966(6) 0.2975(5) 0.0516(16) Uani 1 1 d . .
H12 H 0.055038 1.072604 0.220513 0.062 Uiso 1 1 calc R .
C4 C 0.7026(8) 1.1486(8) 0.1040(6) 0.071(2) Uani 1 1 d . .
H4 H 0.735928 1.179375 0.055674 0.085 Uiso 1 1 calc R .
C3 C 0.6627(7) 1.0096(8) 0.0742(6) 0.070(2) Uani 1 1 d . .
H3 H 0.668197 0.948773 0.006973 0.084 Uiso 1 1 calc R .
C14 C 0.0087(7) 1.1596(7) 0.4633(6) 0.0619(18) Uani 1 1 d . .
H14 H -0.055146 1.177617 0.498586 0.074 Uiso 1 1 calc R .
C5 C 0.6958(7) 1.2425(7) 0.2002(6) 0.0589(18) Uani 1 1 d . .
H5 H 0.722672 1.334997 0.216527 0.071 Uiso 1 1 calc R .
O1 O 0.5606(3) 1.0017(3) 0.3145(3) 0.0340(8) Uani 1 1 d . .
O2 O 0.5718(5) 1.2681(4) 0.4361(3) 0.0542(12) Uani 1 1 d . .
O4 O 0.7128(5) 1.4186(5) 0.4066(4) 0.0829(16) Uani 1 1 d . .
O9 O 0.5888(3) 1.1209(3) 0.5890(3) 0.0305(8) Uani 1 1 d . .
O10 O 0.3836(5) 0.5797(4) 0.3044(4) 0.0574(12) Uani 1 1 d . .
O11 O 0.5560(5) 0.5525(4) 0.2549(4) 0.0667(13) Uani 1 1 d . .
N1 N 0.4511(7) 0.5030(5) 0.2718(5) 0.0601(16) Uani 1 1 d . .
C9 C 0.5912(9) 0.7299(8) 0.0248(6) 0.089(3) Uani 1 1 d . .
H9A H 0.684905 0.744232 0.038944 0.134 Uiso 1 1 calc GR .
H9B H 0.557483 0.746025 -0.039568 0.134 Uiso 1 1 calc GR .
H9C H 0.546156 0.637430 0.010109 0.134 Uiso 1 1 calc GR .
O12 O 0.4147(6) 0.3834(5) 0.2581(5) 0.0972(19) Uani 1 1 d . .
O14 O 0.3693(5) 0.5857(4) 0.0917(3) 0.0648(13) Uani 1 1 d . .
O13 O 0.2974(4) 0.7517(4) 0.1672(4) 0.0596(12) Uani 1 1 d . .
N2 N 0.2786(7) 0.6407(5) 0.0846(5) 0.0693(18) Uani 1 1 d . .
O15 O 0.1809(7) 0.5921(6) 0.0035(5) 0.130(3) Uani 1 1 d . .
C20 C 0.0672(13) 1.2609(15) 0.0806(12) 0.126(4) Uani 1 1 d . U
N3 N 0.0665(13) 1.1615(14) 0.0189(10) 0.177(5) Uani 1 1 d . U
C19 C 0.0622(12) 1.3799(13) 0.1658(11) 0.155(5) Uani 1 1 d . U
H19A H 0.014937 1.354495 0.212388 0.233 Uiso 1 1 calc GR .
H19B H 0.017130 1.427038 0.131414 0.233 Uiso 1 1 calc GR .
H19C H 0.151036 1.438862 0.211271 0.233 Uiso 1 1 calc GR .
C17 C 0.0776(8) 1.2683(8) 0.8048(6) 0.087(2) Uani 1 1 d . .
H17A H -0.002844 1.278399 0.821066 0.104 Uiso 1 1 calc GR .
H17B H 0.148947 1.353145 0.848779 0.104 Uiso 1 1 calc GR .
H17C H 0.098973 1.198043 0.823484 0.104 Uiso 1 1 calc GR .
C8 C 0.7041(10) 1.5251(8) 0.5061(7) 0.099(3) Uani 1 1 d . U
H8A H 0.623823 1.545964 0.486451 0.118 Uiso 1 1 calc GR .
H8B H 0.779535 1.605818 0.533182 0.118 Uiso 1 1 calc GR .
H8C H 0.703178 1.493605 0.564032 0.118 Uiso 1 1 calc GR .
C21 C 0.7255(13) 1.1756(13) 0.6045(11) 0.181(5) Uani 1 1 d . U
H21A H 0.746036 1.269480 0.616365 0.271 Uiso 1 1 calc GR .
H21B H 0.746296 1.124368 0.538677 0.271 Uiso 1 1 calc GR .
H21C H 0.777241 1.170267 0.669069 0.271 Uiso 1 1 calc GR .
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'
Zn Zn 0.2839 1.4301 '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
O3 Tb1 Zn1 96.82(8) . .
O3 Tb1 N1 123.17(15) . .
O3 Tb1 O14 68.78(14) . .
O3 Tb1 N2 70.52(16) . .
O6 Tb1 Zn1 113.50(9) 2_676 .
O6 Tb1 O3 68.63(13) 2_676 .
O6 Tb1 O10 119.18(14) 2_676 .
O6 Tb1 O11 69.92(15) 2_676 .
O6 Tb1 N1 95.04(17) 2_676 .
O6 Tb1 O14 107.41(15) 2_676 .
O6 Tb1 O13 144.30(14) 2_676 .
O6 Tb1 N2 127.99(17) 2_676 .
O5 Tb1 Zn1 74.66(8) 2_676 .
O5 Tb1 O3 130.63(13) 2_676 .
O5 Tb1 O6 70.91(13) 2_676 2_676
O5 Tb1 O10 86.85(13) 2_676 .
O5 Tb1 O11 84.79(13) 2_676 .
O5 Tb1 N1 87.11(13) 2_676 .
O5 Tb1 O14 152.36(12) 2_676 .
O5 Tb1 O13 142.55(14) 2_676 .
O5 Tb1 N2 158.56(16) 2_676 .
O1 Tb1 Zn1 34.40(9) . .
O1 Tb1 O3 64.75(11) . .
O1 Tb1 O6 89.33(12) . 2_676
O1 Tb1 O5 87.96(11) . 2_676
O1 Tb1 O9 70.13(11) . 2_676
O1 Tb1 O10 147.21(14) . .
O1 Tb1 O11 159.24(15) . .
O1 Tb1 N1 171.96(16) . .
O1 Tb1 O14 119.68(12) . .
O1 Tb1 O13 82.01(12) . .
O1 Tb1 N2 101.07(13) . .
O9 Tb1 Zn1 35.80(8) 2_676 .
O9 Tb1 O3 128.42(11) 2_676 .
O9 Tb1 O6 134.99(12) 2_676 2_676
O9 Tb1 O5 68.83(12) 2_676 2_676
O9 Tb1 O10 77.82(13) 2_676 .
O9 Tb1 O11 124.36(14) 2_676 .
O9 Tb1 N1 102.13(16) 2_676 .
O9 Tb1 O14 117.58(15) 2_676 .
O9 Tb1 O13 73.83(13) 2_676 .
O9 Tb1 N2 95.78(16) 2_676 .
O10 Tb1 Zn1 113.51(11) . .
O10 Tb1 O3 137.91(13) . .
O10 Tb1 O11 51.75(16) . .
O10 Tb1 N1 26.01(16) . .
O10 Tb1 O14 69.65(14) . .
O10 Tb1 O13 82.65(14) . .
O10 Tb1 N2 75.00(15) . .
O11 Tb1 Zn1 155.90(12) . .
O11 Tb1 O3 106.19(14) . .
O11 Tb1 N1 25.86(16) . .
O11 Tb1 O14 69.41(15) . .
O11 Tb1 N2 92.56(16) . .
N1 Tb1 Zn1 137.74(14) . .
N1 Tb1 N2 81.54(15) . .
O14 Tb1 Zn1 127.43(11) . .
O14 Tb1 N1 65.37(14) . .
O14 Tb1 N2 25.64(14) . .
O13 Tb1 Zn1 76.89(10) . .
O13 Tb1 O3 76.40(15) . .
O13 Tb1 O11 115.04(14) . .
O13 Tb1 N1 98.14(15) . .
O13 Tb1 O14 50.84(15) . .
O13 Tb1 N2 25.21(15) . .
N2 Tb1 Zn1 101.94(13) . .
Tb1 Zn1 Tb1 127.820(16) . 2_676
Zn1 Zn1 Tb1 63.80(2) 2_676 2_676
Zn1 Zn1 Tb1 64.01(2) 2_676 .
O7 Zn1 Tb1 115.43(10) . 2_676
O7 Zn1 Tb1 100.76(10) . .
O7 Zn1 Zn1 134.48(11) . 2_676
O5 Zn1 Tb1 40.74(9) . 2_676
O5 Zn1 Tb1 137.52(9) . .
O5 Zn1 Zn1 88.60(8) . 2_676
O5 Zn1 O7 74.95(13) . .
O5 Zn1 O2 98.74(15) . .
O5 Zn1 O9 97.06(14) . 2_676
O1 Zn1 Tb1 40.01(8) . .
O1 Zn1 Tb1 149.01(9) . 2_676
O1 Zn1 Zn1 96.05(9) . 2_676
O1 Zn1 O7 95.53(14) . .
O1 Zn1 O5 169.94(14) . .
O1 Zn1 O2 84.15(15) . .
O1 Zn1 O9 80.80(13) . 2_676
O2 Zn1 Tb1 94.38(11) . 2_676
O2 Zn1 Tb1 123.65(13) . .
O2 Zn1 Zn1 135.75(12) . 2_676
O2 Zn1 O7 89.18(16) . .
O2 Zn1 O9 163.89(16) . 2_676
O9 Zn1 Tb1 96.74(9) . .
O9 Zn1 Tb1 40.36(10) . 2_676
O9 Zn1 Tb1 95.56(9) 2_676 2_676
O9 Zn1 Tb1 40.87(10) 2_676 .
O9 Zn1 Zn1 42.80(9) . 2_676
O9 Zn1 Zn1 41.51(8) 2_676 2_676
O9 Zn1 O7 97.93(14) 2_676 .
O9 Zn1 O7 155.58(15) . .
O9 Zn1 O5 80.64(14) . .
O9 Zn1 O1 108.80(14) . .
O9 Zn1 O2 95.20(14) . .
O9 Zn1 O9 84.31(13) . 2_676
C11 O7 Zn1 114.1(3) . .
C11 O7 C18 117.6(4) . .
C18 O7 Zn1 128.1(3) . .
C2 O3 Tb1 118.0(3) . .
C2 O3 C9 114.2(5) . .
C9 O3 Tb1 125.4(3) . .
O5 C10 C11 117.1(5) . .
O5 C10 C15 125.4(5) . .
C15 C10 C11 117.4(5) . .
C16 O6 Tb1 137.8(4) . 2_676
Zn1 O5 Tb1 104.43(14) . 2_676
C10 O5 Tb1 136.8(3) . 2_676
C10 O5 Zn1 118.7(3) . .
C16 O8 C17 116.4(5) . .
O7 C11 C10 114.5(4) . .
O7 C11 C12 124.6(5) . .
C12 C11 C10 120.9(6) . .
C10 C15 C16 120.3(5) . .
C10 C15 C14 120.3(5) . .
C14 C15 C16 119.3(6) . .
O2 C7 C6 128.0(5) . .
O2 C7 O4 120.3(6) . .
O4 C7 C6 111.7(6) . .
O3 C2 C1 114.4(4) . .
C3 C2 O3 125.3(6) . .
C3 C2 C1 120.3(6) . .
O7 C18 H18A 109.5 . .
O7 C18 H18B 109.5 . .
O7 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O6 C16 O8 121.5(5) . .
O6 C16 C15 125.3(6) . .
O8 C16 C15 113.2(5) . .
C6 C1 C2 119.3(5) . .
O1 C1 C2 115.6(4) . .
O1 C1 C6 125.1(5) . .
C7 C6 C5 120.5(5) . .
C1 C6 C7 120.1(5) . .
C1 C6 C5 119.4(6) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C14 C13 C12 119.5(6) . .
C11 C12 C13 120.4(6) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C3 C4 H4 118.3 . .
C5 C4 H4 118.3 . .
C5 C4 C3 123.5(6) . .
C2 C3 C4 118.9(7) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C15 C14 H14 119.4 . .
C13 C14 C15 121.3(6) . .
C13 C14 H14 119.4 . .
C6 C5 H5 120.7 . .
C4 C5 C6 118.7(6) . .
C4 C5 H5 120.7 . .
Zn1 O1 Tb1 105.59(13) . .
C1 O1 Tb1 126.0(3) . .
C1 O1 Zn1 126.8(3) . .
C7 O2 Zn1 130.1(4) . .
C7 O4 C8 116.0(6) . .
Zn1 O9 Tb1 105.26(14) . 2_676
Zn1 O9 Tb1 103.34(14) 2_676 2_676
Zn1 O9 Zn1 95.69(13) . 2_676
C21 O9 Tb1 122.4(6) . 2_676
C21 O9 Zn1 114.3(5) . 2_676
C21 O9 Zn1 112.2(5) . .
N1 O10 Tb1 95.5(4) . .
N1 O11 Tb1 94.2(4) . .
O10 N1 Tb1 58.5(3) . .
O11 N1 Tb1 60.0(3) . .
O11 N1 O10 118.1(5) . .
O12 N1 Tb1 174.4(4) . .
O12 N1 O10 120.5(7) . .
O12 N1 O11 121.5(6) . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 O14 Tb1 94.9(3) . .
N2 O13 Tb1 98.1(4) . .
O14 N2 Tb1 59.5(3) . .
O13 N2 Tb1 56.7(3) . .
O13 N2 O14 116.1(5) . .
O15 N2 Tb1 177.1(5) . .
O15 N2 O14 122.8(6) . .
O15 N2 O13 121.1(7) . .
N3 C20 C19 173.7(16) . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O8 C17 H17A 109.5 . .
O8 C17 H17B 109.5 . .
O8 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O4 C8 H8A 109.5 . .
O4 C8 H8B 109.5 . .
O4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O9 C21 H21A 109.5 . .
O9 C21 H21B 109.5 . .
O9 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Zn1 3.5033(7) .
Tb1 O3 2.518(4) .
Tb1 O6 2.372(4) 2_676
Tb1 O5 2.365(3) 2_676
Tb1 O1 2.338(3) .
Tb1 O9 2.356(4) 2_676
Tb1 O10 2.446(4) .
Tb1 O11 2.479(4) .
Tb1 N1 2.856(5) .
Tb1 O14 2.533(4) .
Tb1 O13 2.472(4) .
Tb1 N2 2.929(6) .
Zn1 Zn1 3.0842(10) 2_676
Zn1 O7 2.193(3) .
Zn1 O5 2.070(4) .
Zn1 O1 2.055(3) .
Zn1 O2 2.076(4) .
Zn1 O9 2.054(3) .
Zn1 O9 2.106(3) 2_676
O7 C11 1.376(6) .
O7 C18 1.443(6) .
O3 C2 1.393(6) .
O3 C9 1.487(7) .
C10 O5 1.329(6) .
C10 C11 1.418(7) .
C10 C15 1.396(7) .
O6 C16 1.228(6) .
O8 C16 1.317(7) .
O8 C17 1.454(7) .
C11 C12 1.379(7) .
C15 C16 1.480(7) .
C15 C14 1.400(8) .
C7 C6 1.424(8) .
C7 O2 1.202(7) .
C7 O4 1.339(7) .
C2 C1 1.446(8) .
C2 C3 1.373(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C1 C6 1.382(7) .
C1 O1 1.346(6) .
C6 C5 1.441(8) .
C13 H13 0.9300 .
C13 C12 1.389(9) .
C13 C14 1.361(8) .
C12 H12 0.9300 .
C4 H4 0.9300 .
C4 C3 1.383(9) .
C4 C5 1.357(9) .
C3 H3 0.9300 .
C14 H14 0.9300 .
C5 H5 0.9300 .
O4 C8 1.460(8) .
O9 C21 1.412(13) .
O10 N1 1.258(7) .
O11 N1 1.249(7) .
N1 O12 1.230(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
O14 N2 1.272(7) .
O13 N2 1.260(6) .
N2 O15 1.204(6) .
C20 N3 1.108(15) .
C20 C19 1.417(15) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
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 O3 C2 C1 -9.9(6) . .
Tb1 O3 C2 C3 171.6(5) . .
Tb1 O6 C16 O8 -159.8(4) 2_676 .
Tb1 O6 C16 C15 21.9(9) 2_676 .
Tb1 O10 N1 O11 7.1(6) . .
Tb1 O10 N1 O12 -173.5(5) . .
Tb1 O11 N1 O10 -7.0(6) . .
Tb1 O11 N1 O12 173.6(5) . .
Tb1 O14 N2 O13 -0.8(6) . .
Tb1 O14 N2 O15 178.0(7) . .
Tb1 O13 N2 O14 0.9(6) . .
Tb1 O13 N2 O15 -178.0(6) . .
Zn1 O7 C11 C10 2.6(5) . .
Zn1 O7 C11 C12 -177.3(4) . .
O7 C11 C12 C13 178.6(6) . .
O3 C2 C1 C6 -177.7(5) . .
O3 C2 C1 O1 2.5(7) . .
O3 C2 C3 C4 178.3(6) . .
C10 C11 C12 C13 -1.3(9) . .
C10 C15 C16 O6 -4.4(9) . .
C10 C15 C16 O8 177.2(5) . .
C10 C15 C14 C13 0.4(9) . .
O5 C10 C11 O7 3.2(6) . .
O5 C10 C11 C12 -176.9(5) . .
O5 C10 C15 C16 -2.1(8) . .
O5 C10 C15 C14 177.4(5) . .
C11 C10 O5 Tb1 172.4(3) . 2_676
C11 C10 O5 Zn1 -7.9(5) . .
C11 C10 C15 C16 177.9(5) . .
C11 C10 C15 C14 -2.6(8) . .
C15 C10 O5 Tb1 -7.6(8) . 2_676
C15 C10 O5 Zn1 172.1(4) . .
C15 C10 C11 O7 -176.9(4) . .
C15 C10 C11 C12 3.0(8) . .
C7 C6 C5 C4 -179.7(6) . .
C2 C1 C6 C7 178.9(5) . .
C2 C1 C6 C5 -0.8(8) . .
C2 C1 O1 Tb1 7.3(6) . .
C2 C1 O1 Zn1 -155.9(4) . .
C18 O7 C11 C10 -173.2(4) . .
C18 O7 C11 C12 6.9(8) . .
C16 C15 C14 C13 180.0(6) . .
C1 C2 C3 C4 -0.1(10) . .
C1 C6 C5 C4 0.0(9) . .
C6 C7 O2 Zn1 11.7(10) . .
C6 C7 O4 C8 176.5(6) . .
C6 C1 O1 Tb1 -172.5(4) . .
C6 C1 O1 Zn1 24.3(7) . .
C12 C13 C14 C15 1.4(10) . .
C3 C2 C1 C6 0.9(9) . .
C3 C2 C1 O1 -178.9(5) . .
C3 C4 C5 C6 0.9(11) . .
C14 C15 C16 O6 176.1(6) . .
C14 C15 C16 O8 -2.4(8) . .
C14 C13 C12 C11 -0.9(10) . .
C5 C4 C3 C2 -0.8(11) . .
O1 C1 C6 C7 -1.3(8) . .
O1 C1 C6 C5 179.0(5) . .
O2 C7 C6 C1 -18.0(10) . .
O2 C7 C6 C5 161.7(6) . .
O2 C7 O4 C8 -3.8(9) . .
O4 C7 C6 C1 161.7(5) . .
O4 C7 C6 C5 -18.6(8) . .
O4 C7 O2 Zn1 -168.0(4) . .
C9 O3 C2 C1 -173.1(5) . .
C9 O3 C2 C3 8.3(8) . .
C17 O8 C16 O6 1.7(9) . .
C17 O8 C16 C15 -179.7(5) . .
