#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208637.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_7208637
loop_
_publ_author_name
'Du, Dong-Ying'
'Qin, Jun-Sheng'
'Sun, Cheng-Xin'
'Wang, Xin-Long'
'Zhang, Shu-Ran'
'Shen, Ping'
'Li, Shun-Li'
'Su, Zhong-Min'
'Lan, Ya-Qian'
_publ_section_title
;
 Functional heterometallic coordination polymers with metalloligands as
 tunable luminescent crystalline materials
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              19673
_journal_paper_doi               10.1039/c2jm34661c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C66 H59 Br4 N10 O11 Tb Zn2'
_chemical_formula_sum            'C66 H59 Br4 N10 O11 Tb Zn2'
_chemical_formula_weight         1777.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 99.7480(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   15.6340(8)
_cell_length_b                   13.4910(7)
_cell_length_c                   33.0790(18)
_cell_measurement_temperature    293(2)
_cell_volume                     6876.2(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            36569
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.4658
_exptl_absorpt_correction_T_min  0.4154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                8287
_reflns_number_total             13485
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2jm34661c.txt
_cod_data_source_block           ifmc-25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7208637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2248(4) -0.0574(4) -0.09719(17) 0.0374(14) Uani 1 1 d .
C2 C 0.1412(4) -0.1313(5) -0.06081(18) 0.0432(15) Uani 1 1 d .
C3 C 0.2264(4) -0.1500(5) -0.04201(19) 0.0454(16) Uani 1 1 d .
C4 C 0.2462(5) -0.2098(6) -0.0075(2) 0.062(2) Uani 1 1 d .
H4 H 0.3033 -0.2240 0.0041 0.074 Uiso 1 1 calc R
C5 C 0.1788(6) -0.2462(7) 0.0082(2) 0.079(3) Uani 1 1 d .
H5 H 0.1899 -0.2848 0.0317 0.095 Uiso 1 1 calc R
C6 C 0.0926(6) -0.2283(7) -0.0095(3) 0.084(3) Uani 1 1 d .
H6 H 0.0484 -0.2553 0.0026 0.100 Uiso 1 1 calc R
C7 C 0.0713(5) -0.1717(6) -0.0445(2) 0.061(2) Uani 1 1 d .
H7 H 0.0139 -0.1608 -0.0566 0.073 Uiso 1 1 calc R
C8 C 0.3733(4) -0.0991(5) -0.0585(2) 0.0483(17) Uani 1 1 d .
H8A H 0.3957 -0.1171 -0.0832 0.058 Uiso 1 1 calc R
H8B H 0.3958 -0.1462 -0.0372 0.058 Uiso 1 1 calc R
C9 C 0.4037(4) 0.0043(5) -0.04523(19) 0.0439(15) Uani 1 1 d .
C10 C 0.4574(4) 0.0557(6) -0.0663(2) 0.0550(18) Uani 1 1 d .
H10 H 0.4768 0.0265 -0.0886 0.066 Uiso 1 1 calc R
C11 C 0.4831(4) 0.1517(6) -0.0545(2) 0.0546(18) Uani 1 1 d .
H11 H 0.5182 0.1869 -0.0695 0.066 Uiso 1 1 calc R
C12 C 0.4565(4) 0.1964(5) -0.01987(19) 0.0431(15) Uani 1 1 d .
C13 C 0.4034(4) 0.1410(6) 0.0012(2) 0.0548(18) Uani 1 1 d .
H13 H 0.3842 0.1680 0.0240 0.066 Uiso 1 1 calc R
C14 C 0.3791(4) 0.0465(6) -0.0114(2) 0.0546(18) Uani 1 1 d .
H14 H 0.3448 0.0101 0.0036 0.066 Uiso 1 1 calc R
C15 C 0.4818(4) 0.2997(6) -0.0079(2) 0.0508(18) Uani 1 1 d .
C16 C 0.1098(4) -0.1632(4) -0.18816(16) 0.0347(13) Uani 1 1 d .
C17 C -0.0201(4) -0.2042(5) -0.18229(17) 0.0410(15) Uani 1 1 d .
C18 C 0.0207(4) -0.2886(5) -0.19439(16) 0.0416(15) Uani 1 1 d .
C19 C -0.0210(5) -0.3800(5) -0.19964(19) 0.0572(19) Uani 1 1 d .
H19 H 0.0061 -0.4362 -0.2078 0.069 Uiso 1 1 calc R
C20 C -0.1036(6) -0.3822(6) -0.1921(2) 0.068(2) Uani 1 1 d .
H20 H -0.1336 -0.4419 -0.1956 0.081 Uiso 1 1 calc R
C21 C -0.1453(5) -0.3012(7) -0.1797(2) 0.066(2) Uani 1 1 d .
H21 H -0.2016 -0.3082 -0.1745 0.080 Uiso 1 1 calc R
C22 C -0.1056(4) -0.2089(6) -0.1747(2) 0.0546(18) Uani 1 1 d .
H22 H -0.1340 -0.1535 -0.1668 0.066 Uiso 1 1 calc R
C23 C 0.1749(4) -0.3268(5) -0.20107(17) 0.0480(16) Uani 1 1 d .
H23A H 0.2193 -0.2918 -0.2126 0.058 Uiso 1 1 calc R
H23B H 0.1541 -0.3808 -0.2195 0.058 Uiso 1 1 calc R
C24 C 0.2150(4) -0.3694(4) -0.15968(17) 0.0380(14) Uani 1 1 d .
C25 C 0.2837(4) -0.4359(5) -0.15737(19) 0.0480(17) Uani 1 1 d .
H25 H 0.3020 -0.4571 -0.1813 0.058 Uiso 1 1 calc R
C26 C 0.3250(4) -0.4708(5) -0.11971(19) 0.0482(17) Uani 1 1 d .
H26 H 0.3719 -0.5137 -0.1184 0.058 Uiso 1 1 calc R
C27 C 0.2971(4) -0.4425(4) -0.08425(17) 0.0359(14) Uani 1 1 d .
C28 C 0.2262(4) -0.3822(5) -0.08652(17) 0.0403(15) Uani 1 1 d .
H28 H 0.2052 -0.3662 -0.0627 0.048 Uiso 1 1 calc R
C29 C 0.1852(4) -0.3448(5) -0.12354(17) 0.0425(15) Uani 1 1 d .
H29 H 0.1377 -0.3030 -0.1244 0.051 Uiso 1 1 calc R
C30 C 0.3455(4) -0.4714(5) -0.04254(19) 0.0401(15) Uani 1 1 d .
C31 C 0.0709(3) 0.2223(4) -0.14011(18) 0.0359(13) Uani 1 1 d .
C32 C 0.1254(4) 0.1885(5) -0.07701(18) 0.0443(15) Uani 1 1 d .
C33 C 0.1159(4) 0.2914(5) -0.0805(2) 0.0461(16) Uani 1 1 d .
C34 C 0.1421(4) 0.3536(6) -0.0476(2) 0.064(2) Uani 1 1 d .
H34 H 0.1382 0.4221 -0.0502 0.077 Uiso 1 1 calc R
C35 C 0.1745(5) 0.3087(7) -0.0104(3) 0.079(3) Uani 1 1 d .
H35 H 0.1925 0.3486 0.0124 0.095 Uiso 1 1 calc R
C36 C 0.1812(5) 0.2070(7) -0.0059(2) 0.079(3) Uani 1 1 d .
H36 H 0.2020 0.1803 0.0198 0.094 Uiso 1 1 calc R
C37 C 0.1574(5) 0.1439(6) -0.0392(2) 0.071(2) Uani 1 1 d .
H37 H 0.1626 0.0755 -0.0366 0.085 Uiso 1 1 calc R
C38 C 0.0454(4) 0.4057(5) -0.1355(2) 0.0489(17) Uani 1 1 d .
H38A H 0.0330 0.4059 -0.1653 0.059 Uiso 1 1 calc R
H38B H 0.0871 0.4580 -0.1268 0.059 Uiso 1 1 calc R
C39 C -0.0367(4) 0.4254(5) -0.11886(18) 0.0421(15) Uani 1 1 d .
C40 C -0.0531(5) 0.5164(5) -0.1020(2) 0.0538(18) Uani 1 1 d .
H40 H -0.0105 0.5652 -0.0992 0.065 Uiso 1 1 calc R
C41 C -0.1311(4) 0.5361(6) -0.0893(2) 0.0539(18) Uani 1 1 d .
H41 H -0.1409 0.5983 -0.0789 0.065 Uiso 1 1 calc R
C42 C -0.1943(4) 0.4644(5) -0.09203(18) 0.0454(16) Uani 1 1 d .
C43 C -0.1801(4) 0.3716(5) -0.1076(2) 0.0536(18) Uani 1 1 d .
H43 H -0.2221 0.3222 -0.1092 0.064 Uiso 1 1 calc R
C44 C -0.1004(4) 0.3538(5) -0.1210(2) 0.0532(18) Uani 1 1 d .
H44 H -0.0905 0.2918 -0.1316 0.064 Uiso 1 1 calc R
C45 C -0.2790(4) 0.4840(6) -0.07854(19) 0.0521(19) Uani 1 1 d .
C46 C -0.1097(4) 0.0604(4) -0.18207(17) 0.0368(14) Uani 1 1 d .
C47 C -0.1367(4) 0.0314(5) -0.12087(19) 0.0445(16) Uani 1 1 d .
C48 C -0.2164(4) 0.0479(5) -0.14574(19) 0.0477(16) Uani 1 1 d .
C49 C -0.2923(4) 0.0438(7) -0.1304(2) 0.070(2) Uani 1 1 d .
H49 H -0.3455 0.0540 -0.1473 0.084 Uiso 1 1 calc R
C50 C -0.2874(5) 0.0244(8) -0.0901(3) 0.089(3) Uani 1 1 d .
H50 H -0.3387 0.0190 -0.0795 0.107 Uiso 1 1 calc R
C51 C -0.2086(6) 0.0123(7) -0.0636(3) 0.085(3) Uani 1 1 d .
H51 H -0.2079 0.0037 -0.0357 0.102 Uiso 1 1 calc R
C52 C -0.1315(5) 0.0130(6) -0.0790(2) 0.064(2) Uani 1 1 d .
H52 H -0.0785 0.0017 -0.0621 0.076 Uiso 1 1 calc R
C53 C -0.2618(4) 0.0976(5) -0.21955(19) 0.0467(16) Uani 1 1 d .
H53A H -0.3092 0.0503 -0.2233 0.056 Uiso 1 1 calc R
H53B H -0.2355 0.0967 -0.2441 0.056 Uiso 1 1 calc R
C54 C -0.2969(4) 0.1991(5) -0.21405(18) 0.0423(15) Uani 1 1 d .
C55 C -0.2452(4) 0.2800(6) -0.2157(2) 0.0558(18) Uani 1 1 d .
H55 H -0.1901 0.2720 -0.2222 0.067 Uiso 1 1 calc R
C56 C -0.2736(4) 0.3725(6) -0.2080(2) 0.0557(18) Uani 1 1 d .
H56 H -0.2372 0.4266 -0.2090 0.067 Uiso 1 1 calc R
C57 C -0.3559(4) 0.3870(5) -0.19856(19) 0.0485(17) Uani 1 1 d .
C58 C -0.4099(4) 0.3058(6) -0.1988(2) 0.0558(19) Uani 1 1 d .
H58 H -0.4662 0.3141 -0.1937 0.067 Uiso 1 1 calc R
C59 C -0.3806(4) 0.2127(6) -0.20644(19) 0.0540(18) Uani 1 1 d .
H59 H -0.4172 0.1583 -0.2065 0.065 Uiso 1 1 calc R
C60 C -0.3873(5) 0.4843(6) -0.1864(2) 0.059(2) Uani 1 1 d .
C61 C 0.2532(4) 0.0031(5) -0.13091(18) 0.0417(14) Uani 1 1 d .
H61A H 0.2596 0.0722 -0.1228 0.050 Uiso 1 1 calc R
H61B H 0.3086 -0.0207 -0.1365 0.050 Uiso 1 1 calc R
C62 C 0.1917(4) -0.1056(5) -0.18661(19) 0.0407(15) Uani 1 1 d .
H62A H 0.2394 -0.1427 -0.1711 0.049 Uiso 1 1 calc R
H62B H 0.2034 -0.0969 -0.2143 0.049 Uiso 1 1 calc R
C63 C 0.0329(4) 0.2099(5) -0.18417(18) 0.0410(15) Uani 1 1 d .
H63A H -0.0255 0.2368 -0.1889 0.049 Uiso 1 1 calc R
H63B H 0.0670 0.2477 -0.2007 0.049 Uiso 1 1 calc R
C64 C -0.0593(3) 0.0753(5) -0.21606(17) 0.0390(14) Uani 1 1 d .
H64A H -0.0580 0.0144 -0.2315 0.047 Uiso 1 1 calc R
H64B H -0.0862 0.1265 -0.2346 0.047 Uiso 1 1 calc R
C65 C 0.1842(4) 0.0751(5) -0.19794(18) 0.0419(15) Uani 1 1 d .
H65A H 0.2268 0.0626 -0.2155 0.050 Uiso 1 1 calc R
H65B H 0.1991 0.1371 -0.1836 0.050 Uiso 1 1 calc R
C66 C 0.0949(3) 0.0837(5) -0.22391(17) 0.0376(14) Uani 1 1 d .
H66A H 0.0949 0.1364 -0.2438 0.045 Uiso 1 1 calc R
H66B H 0.0803 0.0222 -0.2387 0.045 Uiso 1 1 calc R
N1 N 0.1415(3) -0.0718(4) -0.09568(14) 0.0369(11) Uani 1 1 d .
N2 N 0.2792(3) -0.1039(4) -0.06654(14) 0.0404(12) Uani 1 1 d .
N3 N 0.0381(3) -0.1259(4) -0.17860(14) 0.0371(11) Uani 1 1 d .
N4 N 0.1033(3) -0.2594(4) -0.19865(14) 0.0382(12) Uani 1 1 d .
N5 N 0.0964(3) 0.1465(4) -0.11533(14) 0.0392(12) Uani 1 1 d .
N6 N 0.0830(3) 0.3096(4) -0.12100(15) 0.0391(12) Uani 1 1 d .
N7 N -0.0711(3) 0.0371(4) -0.14445(14) 0.0376(11) Uani 1 1 d .
N8 N -0.1975(3) 0.0675(4) -0.18455(14) 0.0421(12) Uani 1 1 d .
N9 N 0.1866(3) -0.0072(3) -0.16743(15) 0.0373(11) Uani 1 1 d .
N10 N 0.0297(3) 0.1050(4) -0.19768(13) 0.0332(11) Uani 1 1 d .
O1 O 0.4431(3) 0.3395(4) 0.01918(14) 0.0581(12) Uani 1 1 d .
O2 O 0.5389(3) 0.3398(3) -0.02475(14) 0.0542(12) Uani 1 1 d .
O1W O 0.4778(3) 0.4061(4) 0.10429(15) 0.0687(15) Uani 1 1 d .
O3 O 0.3088(3) -0.4694(3) -0.01207(13) 0.0490(11) Uani 1 1 d .
O2W O 0.4969(6) 0.6119(8) 0.1059(3) 0.175(4) Uani 1 1 d .
O4 O 0.5754(3) 0.4965(3) 0.03879(13) 0.0524(12) Uani 1 1 d .
O3W O -0.3534(5) 0.7200(6) -0.1473(4) 0.186(5) Uani 1 1 d .
O5 O -0.2964(3) 0.5683(4) -0.06658(14) 0.0563(12) Uani 1 1 d .
O6 O -0.3320(3) 0.4124(4) -0.07840(16) 0.0746(16) Uani 1 1 d .
O7 O -0.4576(4) 0.4987(4) -0.17694(17) 0.0752(16) Uani 1 1 d .
O8 O -0.3279(3) 0.5564(4) -0.18537(16) 0.0691(14) Uani 1 1 d .
H8 H -0.3480 0.6086 -0.1785 0.104 Uiso 1 1 calc R
Zn1 Zn 0.06069(4) 0.00551(5) -0.141304(19) 0.03418(17) Uani 1 1 d .
Zn2 Zn 0.43838(5) 0.90535(6) 0.78732(2) 0.0539(2) Uani 1 1 d .
Br1 Br 0.57504(5) 0.87839(8) 0.76563(3) 0.0859(3) Uani 1 1 d .
Br2 Br 0.32325(5) 0.87942(7) 0.72984(3) 0.0764(3) Uani 1 1 d .
Br3 Br 0.42195(6) 0.78819(7) 0.84042(3) 0.0861(3) Uani 1 1 d .
Br4 Br 0.42936(5) 1.07048(6) 0.81237(3) 0.0716(2) Uani 1 1 d .
Tb1 Tb 0.426929(19) 0.49967(3) 0.042115(9) 0.04430(11) 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 0.0033 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 C1 N2 113.5(5) . .
N1 C1 C61 121.4(5) . .
N2 C1 C61 125.1(5) . .
C3 C2 N1 109.5(5) . .
C3 C2 C7 120.2(6) . .
N1 C2 C7 130.3(6) . .
C4 C3 C2 122.3(7) . .
C4 C3 N2 131.6(6) . .
C2 C3 N2 105.9(5) . .
C5 C4 C3 116.7(7) . .
C4 C5 C6 122.6(7) . .
C7 C6 C5 121.8(8) . .
C6 C7 C2 116.3(7) . .
N2 C8 C9 110.6(5) . .
C10 C9 C14 119.2(6) . .
C10 C9 C8 120.5(6) . .
C14 C9 C8 120.2(6) . .
C9 C10 C11 120.1(6) . .
C10 C11 C12 120.9(6) . .
C13 C12 C11 117.3(6) . .
C13 C12 C15 121.6(6) . .
C11 C12 C15 121.0(6) . .
C14 C13 C12 120.3(6) . .
C9 C14 C13 122.2(7) . .
O2 C15 O1 126.0(7) . .
O2 C15 C12 117.6(6) . .
O1 C15 C12 116.4(6) . .
N3 C16 N4 113.7(5) . .
N3 C16 C62 123.6(5) . .
N4 C16 C62 122.6(5) . .
N3 C17 C18 108.8(5) . .
N3 C17 C22 130.5(6) . .
C18 C17 C22 120.7(6) . .
N4 C18 C19 131.8(6) . .
N4 C18 C17 106.1(5) . .
C19 C18 C17 122.1(6) . .
C20 C19 C18 115.9(7) . .
C19 C20 C21 123.6(7) . .
C20 C21 C22 121.7(7) . .
C21 C22 C17 116.0(7) . .
N4 C23 C24 113.0(5) . .
C25 C24 C29 118.2(5) . .
C25 C24 C23 119.4(5) . .
C29 C24 C23 122.4(5) . .
C26 C25 C24 120.4(6) . .
C27 C26 C25 120.5(6) . .
C28 C27 C26 119.4(5) . .
C28 C27 C30 118.8(5) . .
C26 C27 C30 121.8(5) . .
C27 C28 C29 121.2(6) . .
C28 C29 C24 120.1(6) . .
O3 C30 O4 120.3(5) . 3_655
O3 C30 C27 120.5(5) . .
O4 C30 C27 119.3(6) 3_655 .
O3 C30 Tb1 53.6(3) . 1_545
O4 C30 Tb1 66.9(3) 3_655 1_545
C27 C30 Tb1 171.3(4) . 1_545
N5 C31 N6 112.5(5) . .
N5 C31 C63 123.1(5) . .
N6 C31 C63 124.4(5) . .
N5 C32 C37 130.5(6) . .
N5 C32 C33 108.3(5) . .
C37 C32 C33 121.1(6) . .
N6 C33 C34 132.3(7) . .
N6 C33 C32 106.0(5) . .
C34 C33 C32 121.6(7) . .
C33 C34 C35 116.7(7) . .
C36 C35 C34 122.6(7) . .
C35 C36 C37 121.1(8) . .
C36 C37 C32 116.8(7) . .
N6 C38 C39 110.7(5) . .
C44 C39 C40 117.3(6) . .
C44 C39 C38 120.7(6) . .
C40 C39 C38 122.0(6) . .
C41 C40 C39 121.6(6) . .
C42 C41 C40 120.5(7) . .
C41 C42 C43 120.1(6) . .
C41 C42 C45 121.4(6) . .
C43 C42 C45 118.5(6) . .
C42 C43 C44 118.4(6) . .
C39 C44 C43 122.1(6) . .
O5 C45 O6 120.8(6) . .
O5 C45 C42 120.5(7) . .
O6 C45 C42 118.6(7) . .
O5 C45 Tb1 63.3(3) . 3_565
O6 C45 Tb1 58.0(3) . 3_565
C42 C45 Tb1 170.4(5) . 3_565
N7 C46 N8 111.5(5) . .
N7 C46 C64 121.7(5) . .
N8 C46 C64 126.8(5) . .
C48 C47 N7 109.3(5) . .
C48 C47 C52 120.8(6) . .
N7 C47 C52 129.8(6) . .
C49 C48 C47 121.4(6) . .
C49 C48 N8 133.1(6) . .
C47 C48 N8 105.5(5) . .
C50 C49 C48 117.9(7) . .
C49 C50 C51 122.6(7) . .
C52 C51 C50 120.0(7) . .
C51 C52 C47 117.2(7) . .
N8 C53 C54 112.0(5) . .
C55 C54 C59 119.0(7) . .
C55 C54 C53 119.7(6) . .
C59 C54 C53 121.3(6) . .
C56 C55 C54 120.8(6) . .
C55 C56 C57 121.0(7) . .
C58 C57 C56 118.4(7) . .
C58 C57 C60 118.3(6) . .
C56 C57 C60 123.2(7) . .
C59 C58 C57 120.2(6) . .
C58 C59 C54 120.6(7) . .
O7 C60 O8 122.2(8) . .
O7 C60 C57 124.8(7) . .
O8 C60 C57 113.0(7) . .
N9 C61 C1 107.6(5) . .
N9 C62 C16 112.0(5) . .
N10 C63 C31 113.0(5) . .
N10 C64 C46 107.9(5) . .
N9 C65 C66 110.8(5) . .
N10 C66 C65 110.1(4) . .
C1 N1 C2 104.7(5) . .
C1 N1 Zn1 112.3(4) . .
C2 N1 Zn1 142.8(4) . .
C1 N2 C3 106.3(5) . .
C1 N2 C8 127.0(5) . .
C3 N2 C8 126.5(5) . .
C16 N3 C17 105.1(5) . .
C16 N3 Zn1 112.9(4) . .
C17 N3 Zn1 136.0(4) . .
C16 N4 C18 106.3(5) . .
C16 N4 C23 126.4(5) . .
C18 N4 C23 124.7(5) . .
C31 N5 C32 105.4(5) . .
C31 N5 Zn1 114.2(4) . .
C32 N5 Zn1 139.1(4) . .
C31 N6 C33 107.7(5) . .
C31 N6 C38 127.4(5) . .
C33 N6 C38 122.7(5) . .
C46 N7 C47 106.1(5) . .
C46 N7 Zn1 112.5(4) . .
C47 N7 Zn1 140.8(4) . .
C46 N8 C48 107.4(5) . .
C46 N8 C53 128.2(5) . .
C48 N8 C53 124.2(5) . .
C61 N9 C62 111.0(5) . .
C61 N9 C65 114.8(5) . .
C62 N9 C65 111.9(5) . .
C61 N9 Zn1 102.6(3) . .
C62 N9 Zn1 110.0(3) . .
C65 N9 Zn1 105.9(3) . .
C66 N10 C64 113.7(4) . .
C66 N10 C63 111.8(5) . .
C64 N10 C63 111.4(4) . .
C66 N10 Zn1 107.1(3) . .
C64 N10 Zn1 103.4(3) . .
C63 N10 Zn1 108.9(3) . .
C15 O1 Tb1 135.2(5) . .
C15 O2 Tb1 136.3(4) . 3_665
C30 O3 Tb1 101.5(4) . 1_545
C30 O4 Tb1 163.3(4) 3_655 .
C30 O4 Tb1 87.2(4) 3_655 3_665
Tb1 O4 Tb1 101.63(15) . 3_665
C45 O5 Tb1 90.1(4) . 3_565
C45 O6 Tb1 95.0(4) . 3_565
N1 Zn1 N7 127.73(18) . .
N1 Zn1 N5 94.02(18) . .
N7 Zn1 N5 91.54(19) . .
N1 Zn1 N3 91.33(19) . .
N7 Zn1 N3 94.30(19) . .
N5 Zn1 N3 167.29(19) . .
N1 Zn1 N10 155.21(17) . .
N7 Zn1 N10 76.58(17) . .
N5 Zn1 N10 78.97(17) . .
N3 Zn1 N10 91.40(17) . .
N1 Zn1 N9 77.31(17) . .
N7 Zn1 N9 154.34(18) . .
N5 Zn1 N9 92.05(18) . .
N3 Zn1 N9 77.87(17) . .
N10 Zn1 N9 79.20(16) . .
Br4 Zn2 Br1 110.71(4) . .
Br4 Zn2 Br3 109.82(5) . .
Br1 Zn2 Br3 109.25(5) . .
Br4 Zn2 Br2 109.18(5) . .
Br1 Zn2 Br2 109.06(4) . .
Br3 Zn2 Br2 108.80(5) . .
O1 Tb1 O2 138.14(16) . 3_665
O1 Tb1 O4 78.70(16) . .
O2 Tb1 O4 74.58(15) 3_665 .
O1 Tb1 O6 137.91(18) . 3_565
O2 Tb1 O6 81.35(18) 3_665 3_565
O4 Tb1 O6 137.80(16) . 3_565
O1 Tb1 O3 91.76(16) . 1_565
O2 Tb1 O3 80.36(16) 3_665 1_565
O4 Tb1 O3 128.02(15) . 1_565
O6 Tb1 O3 79.74(17) 3_565 1_565
O1 Tb1 O1W 75.79(17) . .
O2 Tb1 O1W 129.56(17) 3_665 .
O4 Tb1 O1W 81.12(16) . .
O6 Tb1 O1W 88.53(19) 3_565 .
O3 Tb1 O1W 145.97(17) 1_565 .
O1 Tb1 O5 84.49(16) . 3_565
O2 Tb1 O5 131.11(16) 3_665 3_565
O4 Tb1 O5 151.69(16) . 3_565
O6 Tb1 O5 53.45(18) 3_565 3_565
O3 Tb1 O5 74.67(15) 1_565 3_565
O1W Tb1 O5 72.71(16) . 3_565
O1 Tb1 O4 70.95(15) . 3_665
O2 Tb1 O4 72.50(15) 3_665 3_665
O4 Tb1 O4 78.37(15) . 3_665
O6 Tb1 O4 126.36(17) 3_565 3_665
O3 Tb1 O4 50.64(14) 1_565 3_665
O1W Tb1 O4 143.63(15) . 3_665
O5 Tb1 O4 117.34(14) 3_565 3_665
O1 Tb1 O2W 137.1(3) . .
O2 Tb1 O2W 65.6(3) 3_665 .
O4 Tb1 O2W 76.8(2) . .
O6 Tb1 O2W 61.7(2) 3_565 .
O3 Tb1 O2W 130.9(3) 1_565 .
O1W Tb1 O2W 66.1(3) . .
O5 Tb1 O2W 101.5(2) 3_565 .
O4 Tb1 O2W 135.5(2) 3_665 .
O1 Tb1 C45 111.0(2) . 3_565
O2 Tb1 C45 106.0(2) 3_665 3_565
O4 Tb1 C45 157.16(17) . 3_565
O6 Tb1 C45 27.02(19) 3_565 3_565
O3 Tb1 C45 73.58(17) 1_565 3_565
O1W Tb1 C45 81.49(18) . 3_565
O5 Tb1 C45 26.58(18) 3_565 3_565
O4 Tb1 C45 124.01(16) 3_665 3_565
O2W Tb1 C45 82.7(3) . 3_565
O1 Tb1 C30 82.16(16) . 1_565
O2 Tb1 C30 73.62(17) 3_665 1_565
O4 Tb1 C30 103.49(17) . 1_565
O6 Tb1 C30 102.20(19) 3_565 1_565
O3 Tb1 C30 24.82(15) 1_565 1_565
O1W Tb1 C30 156.18(18) . 1_565
O5 Tb1 C30 96.51(17) 3_565 1_565
O4 Tb1 C30 25.90(15) 3_665 1_565
O2W Tb1 C30 137.7(3) . 1_565
C45 Tb1 C30 98.39(18) 3_565 1_565
O1 Tb1 Tb1 70.01(11) . 3_665
O2 Tb1 Tb1 68.50(11) 3_665 3_665
O4 Tb1 Tb1 42.25(11) . 3_665
O6 Tb1 Tb1 148.52(15) 3_565 3_665
O3 Tb1 Tb1 86.30(11) 1_565 3_665
O1W Tb1 Tb1 117.37(11) . 3_665
O5 Tb1 Tb1 147.69(11) 3_565 3_665
O4 Tb1 Tb1 36.13(9) 3_665 3_665
O2W Tb1 Tb1 110.6(2) . 3_665
C45 Tb1 Tb1 159.84(13) 3_565 3_665
C30 Tb1 Tb1 61.51(13) 1_565 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(7) .
C1 N2 1.361(7) .
C1 C61 1.508(8) .
C2 C3 1.394(8) .
C2 N1 1.406(7) .
C2 C7 1.408(9) .
C3 C4 1.388(9) .
C3 N2 1.398(8) .
C4 C5 1.344(10) .
C5 C6 1.395(11) .
C6 C7 1.378(10) .
C8 N2 1.452(7) .
C8 C9 1.515(9) .
C9 C10 1.368(9) .
C9 C14 1.369(9) .
C10 C11 1.393(10) .
C11 C12 1.417(8) .
C12 C13 1.390(9) .
C12 C15 1.484(9) .
C13 C14 1.375(10) .
C15 O2 1.254(8) .
C15 O1 1.279(7) .
C16 N3 1.315(7) .
C16 N4 1.342(7) .
C16 C62 1.491(8) .
C17 N3 1.387(7) .
C17 C18 1.395(9) .
C17 C22 1.403(8) .
C18 N4 1.380(7) .
C18 C19 1.393(9) .
C19 C20 1.356(10) .
C20 C21 1.370(11) .
C21 C22 1.389(10) .
C23 N4 1.455(7) .
C23 C24 1.519(8) .
C24 C25 1.392(8) .
C24 C29 1.394(8) .
C25 C26 1.385(8) .
C26 C27 1.373(8) .
C27 C28 1.366(8) .
C27 C30 1.509(8) .
C28 C29 1.378(8) .
C30 O3 1.242(7) .
C30 O4 1.268(7) 3_655
C30 Tb1 2.899(6) 1_545
C31 N5 1.329(7) .
C31 N6 1.334(7) .
C31 C63 1.487(8) .
C32 N5 1.393(7) .
C32 C37 1.400(9) .
C32 C33 1.399(9) .
C33 N6 1.372(8) .
C33 C34 1.382(9) .
C34 C35 1.388(11) .
C35 C36 1.382(12) .
C36 C37 1.392(10) .
C38 N6 1.471(8) .
C38 C39 1.504(8) .
C39 C44 1.381(9) .
C39 C40 1.389(9) .
C40 C41 1.381(9) .
C41 C42 1.375(9) .
C42 C43 1.386(9) .
C42 C45 1.491(9) .
C43 C44 1.413(8) .
C45 O5 1.249(8) .
C45 O6 1.273(8) .
C45 Tb1 2.792(7) 3_565
C46 N7 1.326(7) .
C46 N8 1.365(7) .
C46 C64 1.491(8) .
C47 C48 1.390(8) .
C47 N7 1.392(7) .
C47 C52 1.396(9) .
C48 C49 1.367(9) .
C48 N8 1.390(7) .
C49 C50 1.350(11) .
C50 C51 1.394(11) .
C51 C52 1.386(10) .
C53 N8 1.456(7) .
C53 C54 1.498(9) .
C54 C55 1.365(9) .
C54 C59 1.386(8) .
C55 C56 1.362(10) .
C56 C57 1.389(9) .
C57 C58 1.382(9) .
C57 C60 1.480(10) .
C58 C59 1.376(10) .
C60 O7 1.208(8) .
C60 O8 1.342(9) .
C61 N9 1.461(7) .
C62 N9 1.479(7) .
C63 N10 1.482(8) .
C64 N10 1.477(7) .
C65 N9 1.497(7) .
C65 C66 1.515(8) .
C66 N10 1.475(7) .
N1 Zn1 2.078(5) .
N3 Zn1 2.154(5) .
N5 Zn1 2.122(5) .
N7 Zn1 2.090(5) .
N9 Zn1 2.286(5) .
N10 Zn1 2.282(4) .
O1 Tb1 2.319(5) .
O2 Tb1 2.325(5) 3_665
O1W Tb1 2.429(5) .
O3 Tb1 2.383(4) 1_545
O2W Tb1 2.676(9) .
O4 C30 1.268(7) 3_655
O4 Tb1 2.342(4) .
O4 Tb1 2.671(4) 3_665
O5 Tb1 2.495(4) 3_565
O6 Tb1 2.377(4) 3_565
Zn2 Br4 2.3895(12) .
Zn2 Br1 2.3939(11) .
Zn2 Br3 2.4089(12) .
Zn2 Br2 2.4121(12) .
Tb1 O2 2.325(5) 3_665
Tb1 O6 2.377(4) 3_565
Tb1 O3 2.383(4) 1_565
Tb1 O5 2.495(4) 3_565
Tb1 O4 2.671(4) 3_665
Tb1 C45 2.792(7) 3_565
Tb1 C30 2.899(6) 1_565
Tb1 Tb1 3.8909(6) 3_665
