#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:53:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/81/7048176.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_7048176
loop_
_publ_author_name
'Yin, Cheng-Ling'
'Hu, Zhao-Bo'
'Long, Qiao-Qiao'
'Wang, Hui-Sheng'
'Li, Jing'
'Song, You'
'Zhang, Zai-Chao'
'Zhang, Yi-Quan'
'Pan, Zhi-Quan'
_publ_section_title
;
 Single molecule magnet behaviors of Zn₄Ln₂ (Ln =
 DyIII, TbIII) complexes with multidentate organic
 ligands formed by absorption of CO₂ in air through in situ
 reactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              512
_journal_page_last               522
_journal_paper_doi               10.1039/c8dt03849j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C82 H94 Cl5 N15 O22 Tb2 Zn5'
_chemical_formula_weight         2463.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-24 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.7901(10)
_cell_length_b                   19.3393(8)
_cell_length_c                   20.8912(13)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3708
_cell_measurement_theta_min      3.1223
_cell_volume                     10544.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33121
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         3.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.669
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9560
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0618
_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)+(0.0004P)²+274.9873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6800
_reflns_number_total             9560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03849j2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7048176--7048178.cif.'
_cod_database_code               7048176
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
C1 C 0.5485(3) 0.4018(4) 0.1545(4) 0.0303(18) Uani 1 1 d . . . . .
C2 C 0.5470(3) 0.4641(5) 0.1881(5) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.5049(3) 0.5067(4) 0.1519(5) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.5051 0.5492 0.1750 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4618(3) 0.4855(5) 0.0803(6) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.4322 0.5142 0.0542 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4611(3) 0.4242(5) 0.0466(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.4309 0.4104 -0.0016 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5043(3) 0.3819(5) 0.0825(5) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.5007(3) 0.3098(5) 0.0493(5) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.4671 0.3067 -0.0027 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5127(5) 0.1917(6) 0.0662(7) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.4805 0.1656 0.0315 0.079 Uiso 1 1 calc R U . . .
H8B H 0.5376 0.1610 0.1095 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5342(5) 0.2154(5) 0.0211(6) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.5671 0.1922 0.0400 0.072 Uiso 1 1 calc R U . . .
H9B H 0.5097 0.2066 -0.0354 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5411(4) 0.3323(5) -0.0236(5) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.5399 0.3823 -0.0145 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5100 0.3206 -0.0755 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5882(4) 0.3170(5) -0.0225(5) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.5870 0.2691 -0.0402 0.055 Uiso 1 1 calc R U . . .
H11B H 0.5905 0.3493 -0.0572 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6769(4) 0.3356(4) 0.0745(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.6799 0.3358 0.0317 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7229(3) 0.3605(4) 0.2170(5) 0.0307(19) Uani 1 1 d . . . . .
C14 C 0.7236(4) 0.3462(4) 0.1508(5) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.7703(4) 0.3445(5) 0.1595(6) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.7710 0.3362 0.1153 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8159(4) 0.3546(5) 0.2317(6) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.8474 0.3519 0.2367 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8160(4) 0.3688(5) 0.2971(6) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.8473 0.3762 0.3464 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7700(3) 0.3719(4) 0.2890(5) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.5956(3) 0.5435(4) 0.2958(5) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.5911 0.5803 0.2602 0.059 Uiso 1 1 calc R U . . .
H19B H 0.6293 0.5482 0.3454 0.059 Uiso 1 1 calc R U . . .
H19C H 0.5688 0.5471 0.3053 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8090(3) 0.4003(5) 0.4235(5) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.8350 0.3647 0.4377 0.064 Uiso 1 1 calc R U . . .
H20B H 0.8010 0.4011 0.4624 0.064 Uiso 1 1 calc R U . . .
H20C H 0.8222 0.4455 0.4218 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6984(3) 0.3455(3) 0.4838(4) 0.0198(15) Uani 1 1 d . . . . .
C22 C 0.6468(3) 0.3273(4) 0.4412(4) 0.0270(17) Uani 1 1 d . . . . .
C23 C 0.6265(3) 0.2930(4) 0.4763(5) 0.0324(19) Uani 1 1 d . . . . .
H23 H 0.5912 0.2807 0.4469 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6586(3) 0.2770(4) 0.5550(5) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.6452 0.2534 0.5796 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7095(3) 0.2948(4) 0.5978(5) 0.0305(18) Uani 1 1 d . . . . .
H25 H 0.7309 0.2835 0.6516 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7302(3) 0.3291(4) 0.5632(4) 0.0272(17) Uani 1 1 d . . . . .
C27 C 0.7860(3) 0.3520(4) 0.6101(4) 0.0240(16) Uani 1 1 d . . . . .
H27 H 0.8041 0.3291 0.5893 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8176(3) 0.4003(4) 0.7381(4) 0.0310(18) Uani 1 1 d . . . . .
H28A H 0.8535 0.4162 0.7732 0.037 Uiso 1 1 calc R U . . .
H28B H 0.8033 0.3920 0.7689 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7849(3) 0.4515(4) 0.6715(5) 0.034(2) Uani 1 1 d . . . . .
H29A H 0.7485 0.4492 0.6534 0.041 Uiso 1 1 calc R U . . .
H29B H 0.7974 0.4994 0.6883 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8417(3) 0.4496(4) 0.6280(5) 0.0337(19) Uani 1 1 d . . . . .
H30A H 0.8500 0.4216 0.5969 0.040 Uiso 1 1 calc R U . . .
H30B H 0.8682 0.4405 0.6839 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8419(3) 0.5259(4) 0.6108(5) 0.036(2) Uani 1 1 d . . . . .
H31A H 0.8380 0.5546 0.6463 0.044 Uiso 1 1 calc R U . . .
H31B H 0.8746 0.5384 0.6180 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8017(3) 0.5848(4) 0.4884(5) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.8310 0.6139 0.5151 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7266(3) 0.5500(4) 0.3569(5) 0.0283(18) Uani 1 1 d . . . . .
C34 C 0.7648(3) 0.5974(4) 0.4067(5) 0.0325(19) Uani 1 1 d . . . . .
C35 C 0.7713(4) 0.6572(4) 0.3743(5) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.7977 0.6891 0.4075 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7398(4) 0.6700(4) 0.2953(6) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.7425 0.7122 0.2748 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7041(4) 0.6209(4) 0.2462(5) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.6833 0.6289 0.1915 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6982(3) 0.5607(4) 0.2750(5) 0.0309(18) Uani 1 1 d . . . . .
C39 C 0.5650(3) 0.3336(6) 0.3192(5) 0.050(3) Uani 1 1 d . . . . .
H39A H 0.5606 0.2833 0.3172 0.076 Uiso 1 1 calc R U . . .
H39B H 0.5485 0.3516 0.2662 0.076 Uiso 1 1 calc R U . . .
H39C H 0.5492 0.3547 0.3433 0.076 Uiso 1 1 calc R U . . .
C40 C 0.6359(4) 0.5148(5) 0.1484(5) 0.046(2) Uani 1 1 d . . . . .
H40A H 0.6179 0.5593 0.1339 0.069 Uiso 1 1 calc R U . . .
H40B H 0.6108 0.4772 0.1241 0.069 Uiso 1 1 calc R U . . .
H40C H 0.6584 0.5132 0.1304 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6652(3) 0.2223(4) 0.2713(5) 0.0311(18) Uani 1 1 d . . . . .
Cl1 Cl 0.67473(8) 0.51851(11) 0.50380(12) 0.0367(5) Uani 1 1 d . . . . .
Cl2B Cl 0.5000 0.6785(2) 0.2500 0.0768(12) Uani 1 2 d S T P . .
Cl2C Cl 0.5580(3) 0.8467(4) 0.3568(6) 0.231(4) Uani 1 1 d . . . . .
N1 N 0.5028(3) 0.2530(4) 0.0971(5) 0.056(2) Uani 1 1 d . . . . .
H1A H 0.5291 0.2597 0.1479 0.067 Uiso 1 1 d R U . . .
N2 N 0.5416(3) 0.2913(4) 0.0381(4) 0.0426(19) Uani 1 1 d . . . . .
N3 N 0.6321(3) 0.3260(4) 0.0584(4) 0.0381(18) Uani 1 1 d . . . . .
N4 N 0.7908(2) 0.4292(3) 0.6086(4) 0.0245(14) Uani 1 1 d . . . . .
N5 N 0.7983(2) 0.5374(3) 0.5287(4) 0.0292(15) Uani 1 1 d . . . . .
N6 N 0.8136(3) 0.3386(3) 0.6940(4) 0.0300(15) Uani 1 1 d . . . . .
N1S N 0.5589(8) 0.7981(15) 0.1950(18) 0.112(10) Uani 0.5 1 d D U P . .
N2S N 0.5754(10) 0.7497(14) 0.1811(13) 0.094(8) Uani 0.5 1 d D U P . .
N3S N 0.5919(9) 0.7030(16) 0.1659(16) 0.113(10) Uani 0.5 1 d D U P . .
O1 O 0.5914(2) 0.3648(3) 0.1941(3) 0.0302(13) Uani 1 1 d . . . . .
O2 O 0.6805(2) 0.3649(3) 0.2142(3) 0.0310(13) Uani 1 1 d . . . . .
O3 O 0.5921(2) 0.4768(3) 0.2614(3) 0.0292(12) Uani 1 1 d . . . . .
O4 O 0.7633(2) 0.3846(3) 0.3481(3) 0.0363(14) Uani 1 1 d . . . . .
O5 O 0.71532(19) 0.3811(3) 0.4471(3) 0.0240(11) Uani 1 1 d . . . . .
O6 O 0.7145(2) 0.4928(3) 0.3801(3) 0.0276(12) Uani 1 1 d . . . . .
O7 O 0.6183(2) 0.3499(3) 0.3643(3) 0.0314(13) Uani 1 1 d . . . . .
O8 O 0.6663(2) 0.5071(3) 0.2322(3) 0.0333(13) Uani 1 1 d . . . . .
O9 O 0.6385(2) 0.2225(3) 0.1969(3) 0.0380(14) Uani 1 1 d . . . . .
O10 O 0.6721(2) 0.2738(3) 0.3141(3) 0.0281(12) Uani 1 1 d . . . . .
O11A O 0.8319(6) 0.7346(8) 0.5766(9) 0.093(6) Uani 0.596(17) 1 d . U P A 1
H11C H 0.8447 0.7455 0.5517 0.112 Uiso 0.596(17) 1 d R U P A 1
H11D H 0.8545 0.7487 0.6225 0.112 Uiso 0.596(17) 1 d R U P A 1
O11B O 0.8369(7) 0.7896(9) 0.6167(10) 0.059(6) Uani 0.404(17) 1 d . U P A 2
H11E H 0.8284 0.8254 0.5882 0.070 Uiso 0.404(17) 1 d R U P A 2
H11F H 0.8244 0.7922 0.6433 0.070 Uiso 0.404(17) 1 d R U P A 2
Tb1 Tb 0.66962(2) 0.39375(2) 0.31117(2) 0.02414(11) Uani 1 1 d . . . . .
Zn1 Zn 0.61564(4) 0.30897(5) 0.13826(5) 0.0309(2) Uani 1 1 d . . . . .
Zn2 Zn 0.73654(3) 0.47725(4) 0.49480(5) 0.0245(2) Uani 1 1 d . . . . .
Zn3 Zn 0.51853(15) 0.78777(19) 0.2413(3) 0.1028(12) Uani 0.5 1 d . . P . .
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 C6 124.2(8) . .
O1 C1 C2 117.7(7) . .
C6 C1 C2 118.0(8) . .
C3 C2 O3 124.5(8) . .
C3 C2 C1 122.6(8) . .
O3 C2 C1 112.9(7) . .
C2 C3 C4 117.8(8) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 121.5(8) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 120.6(8) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 119.5(8) . .
C5 C6 C7 119.6(8) . .
C1 C6 C7 120.3(8) . .
N1 C7 N2 103.0(7) . .
N1 C7 C6 114.4(8) . .
N2 C7 C6 116.3(7) . .
N1 C7 H7 107.6 . .
N2 C7 H7 107.6 . .
C6 C7 H7 107.6 . .
N1 C8 C9 108.3(9) . .
N1 C8 H8A 110.0 . .
C9 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C9 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N2 C9 C8 102.5(8) . .
N2 C9 H9A 111.3 . .
C8 C9 H9A 111.3 . .
N2 C9 H9B 111.3 . .
C8 C9 H9B 111.3 . .
H9A C9 H9B 109.2 . .
N2 C10 C11 110.9(8) . .
N2 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
N3 C11 C10 106.2(7) . .
N3 C11 H11A 110.5 . .
C10 C11 H11A 110.5 . .
N3 C11 H11B 110.5 . .
C10 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
N3 C12 C14 126.9(8) . .
N3 C12 H12 116.5 . .
C14 C12 H12 116.5 . .
O2 C13 C18 118.3(7) . .
O2 C13 C14 123.6(8) . .
C18 C13 C14 118.2(8) . .
C15 C14 C13 119.1(8) . .
C15 C14 C12 119.3(8) . .
C13 C14 C12 121.6(8) . .
C16 C15 C14 120.9(9) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 120.9(9) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 118.9(9) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
C17 C18 O4 126.2(8) . .
C17 C18 C13 122.1(8) . .
O4 C18 C13 111.7(7) . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 C22 118.1(6) . .
O5 C21 C26 122.3(7) . .
C22 C21 C26 119.5(7) . .
O7 C22 C21 114.4(7) . .
O7 C22 C23 124.5(7) . .
C21 C22 C23 121.0(7) . .
C24 C23 C22 118.8(8) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C25 C24 C23 120.8(7) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 120.9(7) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C21 119.1(7) . .
C25 C26 C27 121.8(7) . .
C21 C26 C27 119.1(7) . .
N6 C27 N4 101.6(6) . .
N6 C27 C26 113.6(6) . .
N4 C27 C26 111.8(6) . .
N6 C27 H27 109.9 . .
N4 C27 H27 109.9 . .
C26 C27 H27 109.9 . .
N6 C28 C29 100.7(6) . .
N6 C28 H28A 111.6 . .
C29 C28 H28A 111.6 . .
N6 C28 H28B 111.6 . .
C29 C28 H28B 111.6 . .
H28A C28 H28B 109.4 . .
N4 C29 C28 104.4(6) . .
N4 C29 H29A 110.9 . .
C28 C29 H29A 110.9 . .
N4 C29 H29B 110.9 . .
C28 C29 H29B 110.9 . .
H29A C29 H29B 108.9 . .
N4 C30 C31 110.3(7) . .
N4 C30 H30A 109.6 . .
C31 C30 H30A 109.6 . .
N4 C30 H30B 109.6 . .
C31 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
N5 C31 C30 106.9(6) . .
N5 C31 H31A 110.3 . .
C30 C31 H31A 110.3 . .
N5 C31 H31B 110.3 . .
C30 C31 H31B 110.3 . .
H31A C31 H31B 108.6 . .
N5 C32 C34 125.5(8) . .
N5 C32 H32 117.2 . .
C34 C32 H32 117.2 . .
O6 C33 C34 125.1(7) . .
O6 C33 C38 115.8(7) . .
C34 C33 C38 119.1(7) . .
C33 C34 C35 118.9(8) . .
C33 C34 C32 123.1(7) . .
C35 C34 C32 117.7(8) . .
C36 C35 C34 121.0(8) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C35 C36 C37 119.6(8) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C38 C37 C36 121.1(8) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
O8 C38 C37 126.3(7) . .
O8 C38 C33 113.7(7) . .
C37 C38 C33 119.9(8) . .
O7 C39 H39A 109.5 . .
O7 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O7 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O8 C40 H40A 109.5 . .
O8 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O8 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O10 C41 O9 125.6(7) . .
O10 C41 N6 118.3(7) . 7_656
O9 C41 N6 116.0(7) . 7_656
Zn3 Cl2B Zn3 37.1(2) 2_655 .
Zn3 Cl2C Zn3 35.1(2) . 2_655
C7 N1 C8 104.1(8) . .
C7 N1 H1A 110.1 . .
C8 N1 H1A 110.0 . .
C7 N2 C9 103.8(8) . .
C7 N2 C10 115.1(7) . .
C9 N2 C10 113.0(8) . .
C7 N2 Zn1 112.7(5) . .
C9 N2 Zn1 109.3(6) . .
C10 N2 Zn1 103.0(6) . .
C12 N3 C11 120.5(8) . .
C12 N3 Zn1 125.2(6) . .
C11 N3 Zn1 113.8(6) . .
C30 N4 C29 110.5(6) . .
C30 N4 C27 111.6(6) . .
C29 N4 C27 101.8(6) . .
C30 N4 Zn2 104.1(4) . .
C29 N4 Zn2 114.5(5) . .
C27 N4 Zn2 114.6(4) . .
C32 N5 C31 119.3(7) . .
C32 N5 Zn2 127.2(6) . .
C31 N5 Zn2 113.4(5) . .
C41 N6 C28 122.5(6) 7_656 .
C41 N6 C27 124.9(6) 7_656 .
C28 N6 C27 112.6(6) . .
N2S N1S Zn3 122(3) . .
N3S N2S N1S 178(4) . .
C1 O1 Zn1 121.2(5) . .
C1 O1 Tb1 128.2(5) . .
Zn1 O1 Tb1 101.6(2) . .
C13 O2 Zn1 123.5(5) . .
C13 O2 Tb1 129.7(5) . .
Zn1 O2 Tb1 102.6(2) . .
C2 O3 C19 116.0(6) . .
C2 O3 Tb1 118.3(5) . .
C19 O3 Tb1 124.3(5) . .
C18 O4 C20 116.0(7) . .
C18 O4 Tb1 118.4(5) . .
C20 O4 Tb1 125.2(5) . .
C21 O5 Zn2 108.4(4) . .
C21 O5 Tb1 124.6(4) . .
Zn2 O5 Tb1 107.4(2) . .
C33 O6 Zn2 123.4(5) . .
C33 O6 Tb1 130.6(5) . .
Zn2 O6 Tb1 106.0(2) . .
C22 O7 C39 115.9(6) . .
C22 O7 Tb1 116.4(4) . .
C39 O7 Tb1 126.4(5) . .
C38 O8 C40 116.5(6) . .
C38 O8 Tb1 117.3(4) . .
C40 O8 Tb1 126.1(5) . .
C41 O9 Zn1 121.1(5) . .
C41 O10 Tb1 140.8(5) . .
H11C O11A H11D 102.7 . .
H11E O11B H11F 109.3 . .
O2 Tb1 O10 76.24(19) . .
O2 Tb1 O6 113.26(19) . .
O10 Tb1 O6 143.67(18) . .
O2 Tb1 O5 137.38(18) . .
O10 Tb1 O5 82.85(17) . .
O6 Tb1 O5 66.49(17) . .
O2 Tb1 O1 68.22(19) . .
O10 Tb1 O1 77.81(18) . .
O6 Tb1 O1 138.51(18) . .
O5 Tb1 O1 142.06(18) . .
O2 Tb1 O7 138.14(19) . .
O10 Tb1 O7 71.38(18) . .
O6 Tb1 O7 108.55(17) . .
O5 Tb1 O7 63.46(17) . .
O1 Tb1 O7 79.45(18) . .
O2 Tb1 O3 112.30(18) . .
O10 Tb1 O3 129.49(18) . .
O6 Tb1 O3 81.13(17) . .
O5 Tb1 O3 109.70(17) . .
O1 Tb1 O3 62.33(17) . .
O7 Tb1 O3 71.89(17) . .
O2 Tb1 O4 61.85(18) . .
O10 Tb1 O4 84.82(19) . .
O6 Tb1 O4 71.42(18) . .
O5 Tb1 O4 79.79(17) . .
O1 Tb1 O4 129.69(17) . .
O7 Tb1 O4 137.83(17) . .
O3 Tb1 O4 144.52(18) . .
O2 Tb1 O8 68.57(18) . .
O10 Tb1 O8 144.49(17) . .
O6 Tb1 O8 60.57(17) . .
O5 Tb1 O8 127.06(17) . .
O1 Tb1 O8 84.76(18) . .
O7 Tb1 O8 135.40(17) . .
O3 Tb1 O8 63.85(17) . .
O4 Tb1 O8 82.91(18) . .
O2 Tb1 Zn1 35.97(14) . .
O10 Tb1 Zn1 62.35(12) . .
O6 Tb1 Zn1 144.17(12) . .
O5 Tb1 Zn1 145.16(12) . .
O1 Tb1 Zn1 35.83(13) . .
O7 Tb1 Zn1 103.79(12) . .
O3 Tb1 Zn1 94.85(11) . .
O4 Tb1 Zn1 94.57(12) . .
O8 Tb1 Zn1 85.57(12) . .
O2 Tb1 Zn2 139.68(14) . .
O10 Tb1 Zn2 115.92(12) . .
O6 Tb1 Zn2 34.76(12) . .
O5 Tb1 Zn2 33.25(12) . .
O1 Tb1 Zn2 149.31(13) . .
O7 Tb1 Zn2 79.64(12) . .
O3 Tb1 Zn2 89.84(11) . .
O4 Tb1 Zn2 80.38(12) . .
O8 Tb1 Zn2 94.66(11) . .
Zn1 Tb1 Zn2 174.86(3) . .
O9 Zn1 O1 102.8(2) . .
O9 Zn1 N3 118.3(3) . .
O1 Zn1 N3 137.8(3) . .
O9 Zn1 O2 96.7(2) . .
O1 Zn1 O2 79.6(2) . .
N3 Zn1 O2 86.2(3) . .
O9 Zn1 N2 106.8(3) . .
O1 Zn1 N2 94.7(3) . .
N3 Zn1 N2 82.9(3) . .
O2 Zn1 N2 156.4(3) . .
O9 Zn1 Tb1 88.00(16) . .
O1 Zn1 Tb1 42.56(14) . .
N3 Zn1 Tb1 125.5(2) . .
O2 Zn1 Tb1 41.44(14) . .
N2 Zn1 Tb1 137.2(2) . .
N5 Zn2 O5 132.7(2) . .
N5 Zn2 O6 86.7(2) . .
O5 Zn2 O6 76.75(19) . .
N5 Zn2 N4 81.9(2) . .
O5 Zn2 N4 88.8(2) . .
O6 Zn2 N4 147.3(2) . .
N5 Zn2 Cl1 119.3(2) . .
O5 Zn2 Cl1 107.89(16) . .
O6 Zn2 Cl1 108.06(16) . .
N4 Zn2 Cl1 104.23(18) . .
N5 Zn2 Tb1 120.17(19) . .
O5 Zn2 Tb1 39.30(13) . .
O6 Zn2 Tb1 39.28(14) . .
N4 Zn2 Tb1 126.56(16) . .
Cl1 Zn2 Tb1 103.99(6) . .
Zn3 Zn3 N1S 167.4(9) 2_655 .
Zn3 Zn3 Cl2B 71.47(10) 2_655 .
N1S Zn3 Cl2B 113.9(8) . .
Zn3 Zn3 Cl2C 76.5(4) 2_655 .
N1S Zn3 Cl2C 109.9(8) . .
Cl2B Zn3 Cl2C 113.4(3) . .
Zn3 Zn3 Cl2C 68.4(4) 2_655 2_655
N1S Zn3 Cl2C 99.0(9) . 2_655
Cl2B Zn3 Cl2C 109.5(3) . 2_655
Cl2C Zn3 Cl2C 110.1(4) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.331(9) .
C1 C6 1.404(11) .
C1 C2 1.410(12) .
C2 C3 1.373(11) .
C2 O3 1.399(9) .
C3 C4 1.394(12) .
C3 H3 0.9500 .
C4 C5 1.373(14) .
C4 H4 0.9500 .
C5 C6 1.393(12) .
C5 H5 0.9500 .
C6 C7 1.533(13) .
C7 N1 1.459(11) .
C7 N2 1.489(12) .
C7 H7 1.0000 .
C8 N1 1.468(13) .
C8 C9 1.516(15) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.496(12) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.505(11) .
C10 C11 1.515(14) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.463(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.275(11) .
C12 C14 1.444(13) .
C12 H12 0.9500 .
C13 O2 1.319(10) .
C13 C18 1.408(11) .
C13 C14 1.423(11) .
C14 C15 1.389(12) .
C15 C16 1.384(14) .
C15 H15 0.9500 .
C16 C17 1.390(13) .
C16 H16 0.9500 .
C17 C18 1.373(12) .
C17 H17 0.9500 .
C18 O4 1.389(10) .
C19 O3 1.450(9) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O4 1.439(10) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O5 1.351(8) .
C21 C22 1.391(10) .
C21 C26 1.400(10) .
C22 O7 1.389(9) .
C22 C23 1.393(11) .
C23 C24 1.388(11) .
C23 H23 0.9500 .
C24 C25 1.372(11) .
C24 H24 0.9500 .
C25 C26 1.392(11) .
C25 H25 0.9500 .
C26 C27 1.521(11) .
C27 N6 1.468(9) .
C27 N4 1.503(9) .
C27 H27 1.0000 .
C28 N6 1.467(9) .
C28 C29 1.532(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N4 1.493(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N4 1.481(10) .
C30 C31 1.520(11) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N5 1.482(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N5 1.290(10) .
C32 C34 1.436(11) .
C32 H32 0.9500 .
C33 O6 1.349(9) .
C33 C34 1.398(11) .
C33 C38 1.421(11) .
C34 C35 1.413(11) .
C35 C36 1.378(13) .
C35 H35 0.9500 .
C36 C37 1.384(12) .
C36 H36 0.9500 .
C37 C38 1.372(11) .
C37 H37 0.9500 .
C38 O8 1.367(9) .
C39 O7 1.428(10) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 O8 1.446(9) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O10 1.271(9) .
C41 O9 1.276(9) .
C41 N6 1.345(10) 7_656
Cl1 Zn2 2.226(2) .
Cl2B Zn3 2.228(6) 2_655
Cl2B Zn3 2.228(6) .
Cl2C Zn3 2.289(10) .
Cl2C Zn3 2.394(9) 2_655
N1 H1A 0.9100 .
N2 Zn1 2.100(7) .
N3 Zn1 2.043(7) .
N4 Zn2 2.193(6) .
N5 Zn2 2.030(6) .
N6 C41 1.345(10) 7_656
N1S N2S 1.188(8) .
N1S Zn3 2.01(3) .
N2S N3S 1.176(8) .
O1 Zn1 2.036(5) .
O1 Tb1 2.352(5) .
O2 Zn1 2.050(6) .
O2 Tb1 2.310(5) .
O3 Tb1 2.609(5) .
O4 Tb1 2.622(6) .
O5 Zn2 2.035(5) .
O5 Tb1 2.350(5) .
O6 Zn2 2.099(5) .
O6 Tb1 2.331(5) .
O7 Tb1 2.583(5) .
O8 Tb1 2.708(5) .
O9 Zn1 1.951(5) .
O10 Tb1 2.321(5) .
O11A H11C 0.8501 .
O11A H11D 0.8500 .
O11B H11E 0.8500 .
O11B H11F 0.8502 .
Tb1 Zn1 3.4063(10) .
Tb1 Zn2 3.5398(9) .
Zn3 Zn3 1.416(7) 2_655
Zn3 Cl2C 2.394(9) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1 0.91 2.61 3.193(10) 122.6
