#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:13:10 +0100 (vie 08 de nov de 2019) $
#$Revision: 224692 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/81/7058139.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_7058139
loop_
_publ_author_name
'Wen, He-Rui'
'Zhang, Jia-Li'
'Liang, Fu-Yong'
'Yang, Kai'
'Liu, Sui-Jun'
'Liao, Jin-Sheng'
'Liu, Cai-Ming'
_publ_section_title
;
 TbIII/3d--TbIII clusters derived from a 1,4,7-triazacyclononane-based
 hexadentate ligand with field-induced slow magnetic relaxation and
 oxygen-sensitive luminescence
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4067
_journal_paper_doi               10.1039/C8NJ05777J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C66 H84 Cl N6 O10 Tb Zn2'
_chemical_formula_weight         1446.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc201xvv
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.790(3)
_cell_angle_beta                 105.005(2)
_cell_angle_gamma                117.267(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1186(16)
_cell_length_b                   14.1170(17)
_cell_length_c                   20.850(3)
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      3.06
_cell_volume                     3275.6(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1492
_diffrn_reflns_av_sigmaI/netI    0.1581
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29662
_diffrn_reflns_theta_full        21.02
_diffrn_reflns_theta_max         21.02
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.896
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3934
_reflns_number_total             6962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj05777j2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058136--7058139.cif.
;
_cod_original_cell_volume        3275.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7058139
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.5000 0.5000 0.0000 0.0317(2) Uani 1 2 d S
Zn1 Zn 0.43905(7) 0.28407(7) 0.04584(5) 0.0338(3) Uani 1 1 d .
N2 N 0.4622(5) 0.1576(5) 0.0089(3) 0.039(2) Uani 1 1 d .
O2 O 0.5981(4) 0.4012(4) 0.0260(3) 0.0377(17) Uani 1 1 d .
C8 C 0.4867(6) 0.3876(6) 0.2026(4) 0.033(2) Uani 1 1 d U
N1 N 0.5000(5) 0.2465(5) 0.1418(3) 0.031(2) Uani 1 1 d .
N3 N 0.2698(5) 0.1563(5) 0.0466(3) 0.036(2) Uani 1 1 d .
C15 C 0.4306(7) 0.4266(6) 0.1523(4) 0.040(2) Uani 1 1 d U
C23 C 0.3425(7) 0.3205(7) -0.1816(4) 0.063(3) Uani 1 1 d U
H23A H 0.3436 0.3890 -0.1797 0.095 Uiso 1 1 calc R
H23B H 0.3278 0.2931 -0.2273 0.095 Uiso 1 1 calc R
H23C H 0.4185 0.3291 -0.1548 0.095 Uiso 1 1 calc R
C17 C 0.1625(6) 0.1759(6) -0.0638(4) 0.037(2) Uani 1 1 d U
C7 C 0.5668(6) 0.3456(6) 0.1905(4) 0.035(2) Uani 1 1 d U
H7A H 0.6284 0.3999 0.1741 0.043 Uiso 1 1 calc R
H7B H 0.6063 0.3316 0.2326 0.043 Uiso 1 1 calc R
C22 C 0.2446(6) 0.2426(6) -0.1551(4) 0.041(2) Uani 1 1 d U
C19 C 0.0486(7) 0.0840(6) -0.1780(4) 0.047(2) Uani 1 1 d U
C24 C 0.2557(6) 0.2505(6) -0.0862(4) 0.031(2) Uani 1 1 d U
C18 C 0.0596(6) 0.0946(6) -0.1102(4) 0.047(3) Uani 1 1 d U
H18 H -0.0031 0.0464 -0.0951 0.056 Uiso 1 1 calc R
C6 C 0.3941(6) 0.1636(6) 0.1592(4) 0.040(3) Uani 1 1 d U
H6A H 0.3900 0.0937 0.1520 0.048 Uiso 1 1 calc R
H6B H 0.4046 0.1803 0.2065 0.048 Uiso 1 1 calc R
C21 C 0.1411(6) 0.1586(6) -0.1984(4) 0.046(3) Uani 1 1 d U
H21 H 0.1343 0.1527 -0.2440 0.056 Uiso 1 1 calc R
C16 C 0.1728(6) 0.1785(6) 0.0095(4) 0.045(3) Uani 1 1 d U
H16A H 0.1888 0.2489 0.0282 0.054 Uiso 1 1 calc R
H16B H 0.0972 0.1252 0.0150 0.054 Uiso 1 1 calc R
C5 C 0.2784(6) 0.1571(6) 0.1188(4) 0.042(3) Uani 1 1 d U
H5A H 0.2119 0.0920 0.1244 0.050 Uiso 1 1 calc R
H5B H 0.2724 0.2184 0.1352 0.050 Uiso 1 1 calc R
C20 C -0.0635(7) -0.0045(7) -0.2261(4) 0.068(4) Uani 1 1 d U
H20A H -0.0523 -0.0076 -0.2696 0.103 Uiso 1 1 calc R
H20B H -0.1294 0.0097 -0.2292 0.103 Uiso 1 1 calc R
H20C H -0.0806 -0.0721 -0.2102 0.103 Uiso 1 1 calc R
C1 C 0.5772(6) 0.2050(6) 0.1312(4) 0.045(3) Uani 1 1 d U
H1A H 0.5972 0.1722 0.1697 0.054 Uiso 1 1 calc R
H1B H 0.6514 0.2646 0.1282 0.054 Uiso 1 1 calc R
C2 C 0.5200(6) 0.1205(6) 0.0666(4) 0.046(3) Uani 1 1 d U
H2A H 0.5816 0.1087 0.0562 0.055 Uiso 1 1 calc R
H2B H 0.4605 0.0524 0.0744 0.055 Uiso 1 1 calc R
C3 C 0.3399(6) 0.0717(6) -0.0252(4) 0.046(3) Uani 1 1 d U
H3A H 0.3422 0.0053 -0.0344 0.055 Uiso 1 1 calc R
H3B H 0.3097 0.0906 -0.0678 0.055 Uiso 1 1 calc R
Tb2 Tb 0.0000 0.5000 0.5000 0.0429(2) Uani 1 2 d S
Zn2 Zn 0.11523(8) 0.63734(8) 0.40345(5) 0.0476(4) Uani 1 1 d .
C51 C -0.0709(7) 0.6942(7) 0.4257(4) 0.048(2) Uani 1 1 d U
C41 C -0.0005(7) 0.3968(6) 0.3443(4) 0.040(2) Uani 1 1 d U
C45 C -0.0742(7) 0.2511(7) 0.2305(4) 0.063(3) Uani 1 1 d U
C50 C 0.0038(7) 0.8024(7) 0.4298(4) 0.049(2) Uani 1 1 d U
C42 C 0.0159(7) 0.3078(7) 0.3495(4) 0.046(2) Uani 1 1 d U
C52 C -0.1963(7) 0.6555(7) 0.4054(4) 0.059(3) Uani 1 1 d U
C57 C -0.0431(8) 0.8708(8) 0.4151(4) 0.071(3) Uani 1 1 d U
H57 H 0.0089 0.9438 0.4177 0.085 Uiso 1 1 calc R
C43 C 0.0708(7) 0.2856(6) 0.4166(4) 0.066(3) Uani 1 1 d U
H43A H 0.1446 0.3488 0.4398 0.099 Uiso 1 1 calc R
H43B H 0.0867 0.2269 0.4098 0.099 Uiso 1 1 calc R
H43C H 0.0160 0.2669 0.4429 0.099 Uiso 1 1 calc R
C47 C -0.0848(7) 0.3437(7) 0.2268(4) 0.055(3) Uani 1 1 d U
H47 H -0.1163 0.3570 0.1847 0.066 Uiso 1 1 calc R
C54 C -0.2384(8) 0.7273(7) 0.3923(5) 0.071(3) Uani 1 1 d U
H54 H -0.3209 0.7021 0.3797 0.085 Uiso 1 1 calc R
C55 C -0.1633(8) 0.8357(8) 0.3969(5) 0.078(3) Uani 1 1 d U
C53 C -0.2770(7) 0.5400(7) 0.4031(5) 0.074(3) Uani 1 1 d U
H53A H -0.3588 0.5266 0.3904 0.111 Uiso 1 1 calc R
H53B H -0.2574 0.5200 0.4466 0.111 Uiso 1 1 calc R
H53C H -0.2674 0.4981 0.3707 0.111 Uiso 1 1 calc R
C49 C 0.1370(7) 0.8463(7) 0.4462(4) 0.060(3) Uani 1 1 d U
H49A H 0.1740 0.9240 0.4481 0.073 Uiso 1 1 calc R
H49B H 0.1664 0.8319 0.4907 0.073 Uiso 1 1 calc R
C56 C -0.2199(9) 0.9119(8) 0.3807(6) 0.123(5) Uani 1 1 d U
H56A H -0.2708 0.8910 0.3351 0.184 Uiso 1 1 calc R
H56B H -0.1571 0.9849 0.3867 0.184 Uiso 1 1 calc R
H56C H -0.2666 0.9066 0.4105 0.184 Uiso 1 1 calc R
O1 O 0.4519(4) 0.4289(4) 0.0928(3) 0.0350(16) Uani 1 1 d .
O3 O 0.3554(4) 0.3294(4) -0.0420(3) 0.0389(18) Uani 1 1 d .
O5 O -0.0292(4) 0.6248(4) 0.4393(3) 0.0503(19) Uani 1 1 d .
O4 O 0.0265(4) 0.4657(4) 0.4002(2) 0.0488(19) Uani 1 1 d .
O6 O 0.1888(4) 0.6303(4) 0.5070(3) 0.0490(19) Uani 1 1 d .
N6 N 0.2745(5) 0.6688(5) 0.3836(3) 0.048(2) Uani 1 1 d .
N4 N 0.0415(5) 0.6172(5) 0.2980(3) 0.042(2) Uani 1 1 d .
C33 C 0.6872(6) 0.3797(6) 0.0256(4) 0.033(2) Uani 1 1 d U
N5 N 0.1764(6) 0.8032(5) 0.3995(3) 0.052(2) Uani 1 1 d .
C4 C 0.2541(6) 0.0529(6) 0.0165(4) 0.040(3) Uani 1 1 d U
H4A H 0.1720 0.0100 -0.0118 0.049 Uiso 1 1 calc R
H4B H 0.2688 0.0129 0.0521 0.049 Uiso 1 1 calc R
C25 C 0.5348(6) 0.1958(6) -0.0390(4) 0.041(2) Uani 1 1 d U
H25A H 0.4978 0.2261 -0.0730 0.050 Uiso 1 1 calc R
H25B H 0.5338 0.1346 -0.0614 0.050 Uiso 1 1 calc R
C31 C 0.8089(6) 0.4568(6) 0.0566(4) 0.034(2) Uani 1 1 d U
C39 C -0.0702(7) 0.5126(6) 0.2753(4) 0.049(3) Uani 1 1 d U
H39A H -0.1103 0.5093 0.2285 0.059 Uiso 1 1 calc R
H39B H -0.1232 0.5094 0.3011 0.059 Uiso 1 1 calc R
C26 C 0.6627(6) 0.2791(6) -0.0053(4) 0.037(2) Uani 1 1 d U
C28 C 0.8724(6) 0.3332(7) 0.0226(4) 0.051(2) Uani 1 1 d U
C27 C 0.7539(6) 0.2584(6) -0.0065(4) 0.046(2) Uani 1 1 d U
H27 H 0.7356 0.1916 -0.0275 0.056 Uiso 1 1 calc R
C32 C 0.8338(6) 0.5621(6) 0.0884(4) 0.047(3) Uani 1 1 d U
H32A H 0.9183 0.6046 0.1107 0.070 Uiso 1 1 calc R
H32B H 0.7903 0.5513 0.1206 0.070 Uiso 1 1 calc R
H32C H 0.8089 0.5991 0.0546 0.070 Uiso 1 1 calc R
C30 C 0.8942(7) 0.4303(6) 0.0531(4) 0.046(2) Uani 1 1 d U
H30 H 0.9739 0.4818 0.0729 0.055 Uiso 1 1 calc R
C58 C 0.3412(7) 0.6268(7) 0.4343(4) 0.052(3) Uani 1 1 d U
H58A H 0.2881 0.5518 0.4356 0.063 Uiso 1 1 calc R
H58B H 0.4082 0.6303 0.4209 0.063 Uiso 1 1 calc R
C35 C 0.3057(7) 0.8517(7) 0.4205(5) 0.061(3) Uani 1 1 d U
H35A H 0.3348 0.8544 0.4686 0.073 Uiso 1 1 calc R
H35B H 0.3399 0.9250 0.4107 0.073 Uiso 1 1 calc R
C36 C 0.3450(7) 0.7880(7) 0.3846(5) 0.060(3) Uani 1 1 d U
H36A H 0.4294 0.8115 0.4065 0.072 Uiso 1 1 calc R
H36B H 0.3365 0.8026 0.3388 0.072 Uiso 1 1 calc R
C60 C 0.3085(7) 0.6910(6) 0.5352(4) 0.050(3) Uani 1 1 d U
C34 C 0.1231(7) 0.8146(6) 0.3294(4) 0.061(3) Uani 1 1 d U
H34A H 0.1849 0.8420 0.3070 0.074 Uiso 1 1 calc R
H34B H 0.0946 0.8668 0.3310 0.074 Uiso 1 1 calc R
C38 C 0.1359(7) 0.6232(7) 0.2679(4) 0.058(3) Uani 1 1 d U
H38A H 0.1723 0.6928 0.2533 0.070 Uiso 1 1 calc R
H38B H 0.0983 0.5681 0.2286 0.070 Uiso 1 1 calc R
C48 C 0.0195(7) 0.7084(6) 0.2891(4) 0.061(3) Uani 1 1 d U
H48A H -0.0516 0.6940 0.3019 0.073 Uiso 1 1 calc R
H48B H 0.0030 0.7155 0.2418 0.073 Uiso 1 1 calc R
C37 C 0.2342(7) 0.6078(7) 0.3171(4) 0.054(3) Uani 1 1 d U
H37A H 0.2039 0.5319 0.3206 0.065 Uiso 1 1 calc R
H37B H 0.3022 0.6304 0.2995 0.065 Uiso 1 1 calc R
C59 C 0.3869(7) 0.6904(7) 0.5025(4) 0.047(2) Uani 1 1 d U
C29 C 0.9707(7) 0.3074(7) 0.0212(5) 0.080(3) Uani 1 1 d U
H29A H 1.0102 0.3455 -0.0104 0.121 Uiso 1 1 calc R
H29B H 0.9371 0.2312 0.0080 0.121 Uiso 1 1 calc R
H29C H 1.0279 0.3290 0.0651 0.121 Uiso 1 1 calc R
C13 C 0.3512(7) 0.4596(6) 0.1621(4) 0.040(2) Uani 1 1 d U
C12 C 0.3234(7) 0.4472(6) 0.2208(4) 0.046(2) Uani 1 1 d U
H12 H 0.2658 0.4649 0.2263 0.056 Uiso 1 1 calc R
C40 C -0.0511(7) 0.4174(7) 0.2820(4) 0.042(2) Uani 1 1 d U
C9 C 0.4558(6) 0.3795(6) 0.2607(4) 0.039(2) Uani 1 1 d U
H9 H 0.4914 0.3518 0.2942 0.046 Uiso 1 1 calc R
C10 C 0.3774(7) 0.4089(7) 0.2734(4) 0.046(2) Uani 1 1 d U
C14 C 0.2969(7) 0.5100(6) 0.1101(4) 0.057(3) Uani 1 1 d U
H14A H 0.2483 0.4585 0.0698 0.085 Uiso 1 1 calc R
H14B H 0.3600 0.5721 0.1003 0.085 Uiso 1 1 calc R
H14C H 0.2480 0.5315 0.1271 0.085 Uiso 1 1 calc R
C11 C 0.3436(7) 0.3961(7) 0.3389(4) 0.072(3) Uani 1 1 d U
H11A H 0.2583 0.3520 0.3290 0.108 Uiso 1 1 calc R
H11B H 0.3677 0.4658 0.3619 0.108 Uiso 1 1 calc R
H11C H 0.3838 0.3625 0.3670 0.108 Uiso 1 1 calc R
C46 C -0.1194(9) 0.1689(7) 0.1682(5) 0.098(4) Uani 1 1 d U
H46A H -0.1700 0.1837 0.1321 0.147 Uiso 1 1 calc R
H46B H -0.1646 0.0978 0.1778 0.147 Uiso 1 1 calc R
H46C H -0.0523 0.1735 0.1554 0.147 Uiso 1 1 calc R
Cl1 Cl 0.3621(4) 0.8911(3) 0.2021(2) 0.1754(17) Uani 1 1 d .
C66 C 0.5122(7) 0.7507(6) 0.5339(4) 0.055(3) Uani 1 1 d U
H66 H 0.5649 0.7483 0.5122 0.066 Uiso 1 1 calc R
C63 C 0.4776(7) 0.8145(7) 0.6262(5) 0.063(3) Uani 1 1 d U
H63 H 0.5089 0.8580 0.6677 0.076 Uiso 1 1 calc R
C62 C 0.2686(7) 0.7564(7) 0.6350(4) 0.076(4) Uani 1 1 d U
H62A H 0.3127 0.8123 0.6733 0.114 Uiso 1 1 calc R
H62B H 0.2300 0.6879 0.6495 0.114 Uiso 1 1 calc R
H62C H 0.2089 0.7699 0.6052 0.114 Uiso 1 1 calc R
C61 C 0.3523(8) 0.7551(7) 0.5991(5) 0.057(3) Uani 1 1 d U
C64 C 0.5567(8) 0.8120(7) 0.5949(5) 0.060(3) Uani 1 1 d U
C65 C 0.6895(7) 0.8745(7) 0.6278(5) 0.090(4) Uani 1 1 d U
H65A H 0.7230 0.8261 0.6323 0.134 Uiso 1 1 calc R
H65B H 0.7052 0.9102 0.6715 0.134 Uiso 1 1 calc R
H65C H 0.7256 0.9271 0.6008 0.134 Uiso 1 1 calc R
O8 O 0.4374(10) 0.9425(7) 0.1665(6) 0.276(5) Uani 1 1 d .
O9 O 0.3525(10) 0.7900(7) 0.2060(5) 0.214(5) Uani 1 1 d .
O10 O 0.3600(10) 0.9383(7) 0.2517(5) 0.215(5) Uani 1 1 d .
O7 O 0.2691(19) 0.8868(13) 0.1510(7) 0.388(12) Uani 1 1 d .
C44 C -0.0225(7) 0.2359(7) 0.2937(4) 0.055(3) Uani 1 1 d U
H44 H -0.0139 0.1742 0.2979 0.066 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
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 O3 180.0(3) . 2_665
O3 Tb1 O1 103.60(17) . 2_665
O3 Tb1 O1 76.40(17) 2_665 2_665
O3 Tb1 O1 76.40(17) . .
O3 Tb1 O1 103.60(17) 2_665 .
O1 Tb1 O1 180.0(2) 2_665 .
O3 Tb1 O2 76.34(16) . .
O3 Tb1 O2 103.66(16) 2_665 .
O1 Tb1 O2 104.59(19) 2_665 .
O1 Tb1 O2 75.41(19) . .
O3 Tb1 O2 103.66(16) . 2_665
O3 Tb1 O2 76.34(16) 2_665 2_665
O1 Tb1 O2 75.41(19) 2_665 2_665
O1 Tb1 O2 104.59(19) . 2_665
O2 Tb1 O2 180.000(1) . 2_665
O3 Tb1 Zn1 134.75(13) . 2_665
O3 Tb1 Zn1 45.25(13) 2_665 2_665
O1 Tb1 Zn1 45.82(13) 2_665 2_665
O1 Tb1 Zn1 134.18(13) . 2_665
O2 Tb1 Zn1 135.03(12) . 2_665
O2 Tb1 Zn1 44.97(12) 2_665 2_665
N2 Zn1 N1 84.6(2) . .
N2 Zn1 N3 83.5(2) . .
N1 Zn1 N3 83.3(2) . .
N2 Zn1 O2 90.8(2) . .
N1 Zn1 O2 105.0(2) . .
N3 Zn1 O2 169.5(2) . .
N2 Zn1 O3 104.9(2) . .
N1 Zn1 O3 168.5(2) . .
N3 Zn1 O3 91.2(2) . .
O2 Zn1 O3 81.72(18) . .
N2 Zn1 O1 169.08(18) . .
N1 Zn1 O1 90.5(2) . .
N3 Zn1 O1 105.6(2) . .
O2 Zn1 O1 81.00(19) . .
O3 Zn1 O1 81.23(19) . .
C3 N2 C2 110.0(6) . .
C3 N2 C25 111.4(6) . .
C2 N2 C25 112.2(6) . .
C3 N2 Zn1 104.7(5) . .
C2 N2 Zn1 108.8(5) . .
C25 N2 Zn1 109.4(5) . .
C33 O2 Zn1 121.1(4) . .
C33 O2 Tb1 151.8(5) . .
Zn1 O2 Tb1 86.03(18) . .
C9 C8 C15 117.0(8) . .
C9 C8 C7 121.6(8) . .
C15 C8 C7 121.1(8) . .
C1 N1 C7 111.6(5) . .
C1 N1 C6 112.2(6) . .
C7 N1 C6 112.5(6) . .
C1 N1 Zn1 102.7(5) . .
C7 N1 Zn1 108.7(4) . .
C6 N1 Zn1 108.6(4) . .
C16 N3 C5 111.5(6) . .
C16 N3 C4 111.3(6) . .
C5 N3 C4 110.8(6) . .
C16 N3 Zn1 109.6(4) . .
C5 N3 Zn1 103.9(4) . .
C4 N3 Zn1 109.5(5) . .
O1 C15 C13 119.8(8) . .
O1 C15 C8 119.0(8) . .
C13 C15 C8 121.2(8) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C17 C24 119.6(8) . .
C18 C17 C16 119.1(7) . .
C24 C17 C16 121.2(6) . .
N1 C7 C8 111.7(6) . .
N1 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
C21 C22 C24 118.0(7) . .
C21 C22 C23 120.5(8) . .
C24 C22 C23 121.5(6) . .
C21 C19 C18 117.4(7) . .
C21 C19 C20 122.8(8) . .
C18 C19 C20 119.8(7) . .
O3 C24 C22 120.3(7) . .
O3 C24 C17 120.2(7) . .
C22 C24 C17 119.5(6) . .
C19 C18 C17 121.5(7) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C5 C6 N1 112.9(6) . .
C5 C6 H6A 109.0 . .
N1 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
N1 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C19 C21 C22 123.9(8) . .
C19 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
N3 C16 C17 111.6(7) . .
N3 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N3 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
N3 C5 C6 111.5(7) . .
N3 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
N3 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C1 C2 113.3(6) . .
N1 C1 H1A 108.9 . .
C2 C1 H1A 108.9 . .
N1 C1 H1B 108.9 . .
C2 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
N2 C2 C1 110.8(7) . .
N2 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
N2 C3 C4 112.5(6) . .
N2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
O4 Tb2 O4 180.00(8) . 2_566
O4 Tb2 O6 75.51(18) . .
O4 Tb2 O6 104.49(18) 2_566 .
O4 Tb2 O6 104.49(18) . 2_566
O4 Tb2 O6 75.51(18) 2_566 2_566
O6 Tb2 O6 180.000(1) . 2_566
O4 Tb2 O5 76.4(2) . .
O4 Tb2 O5 103.6(2) 2_566 .
O6 Tb2 O5 75.76(19) . .
O6 Tb2 O5 104.24(19) 2_566 .
O4 Tb2 O5 103.6(2) . 2_566
O4 Tb2 O5 76.4(2) 2_566 2_566
O6 Tb2 O5 104.24(19) . 2_566
O6 Tb2 O5 75.76(19) 2_566 2_566
O5 Tb2 O5 180.000(1) . 2_566
O4 Tb2 Zn2 134.79(13) . 2_566
O4 Tb2 Zn2 45.21(13) 2_566 2_566
O6 Tb2 Zn2 134.69(13) . 2_566
O6 Tb2 Zn2 45.31(13) 2_566 2_566
O5 Tb2 Zn2 134.80(15) . 2_566
O5 Tb2 Zn2 45.20(15) 2_566 2_566
N6 Zn2 N5 83.6(3) . .
N6 Zn2 N4 85.7(3) . .
N5 Zn2 N4 85.0(3) . .
N6 Zn2 O5 170.1(2) . .
N5 Zn2 O5 91.5(3) . .
N4 Zn2 O5 102.5(2) . .
N6 Zn2 O6 91.3(2) . .
N5 Zn2 O6 104.5(2) . .
N4 Zn2 O6 169.7(3) . .
O5 Zn2 O6 81.6(2) . .
N6 Zn2 O4 103.3(2) . .
N5 Zn2 O4 171.3(2) . .
N4 Zn2 O4 90.2(2) . .
O5 Zn2 O4 82.5(2) . .
O6 Zn2 O4 80.91(19) . .
O5 C51 C50 122.1(8) . .
O5 C51 C52 119.0(8) . .
C50 C51 C52 118.8(9) . .
O4 C41 C42 121.1(7) . .
O4 C41 C40 117.5(8) . .
C42 C41 C40 121.3(8) . .
C47 C45 C44 116.8(8) . .
C47 C45 C46 121.3(8) . .
C44 C45 C46 122.0(9) . .
C51 C50 C57 120.2(8) . .
C51 C50 C49 120.8(8) . .
C57 C50 C49 118.9(8) . .
C44 C42 C41 119.4(8) . .
C44 C42 C43 119.2(8) . .
C41 C42 C43 121.4(8) . .
C54 C52 C51 118.7(8) . .
C54 C52 C53 122.0(8) . .
C51 C52 C53 119.2(8) . .
C55 C57 C50 122.0(9) . .
C55 C57 H57 119.0 . .
C50 C57 H57 119.0 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C47 C45 123.4(8) . .
C40 C47 H47 118.3 . .
C45 C47 H47 118.3 . .
C52 C54 C55 122.3(9) . .
C52 C54 H54 118.8 . .
C55 C54 H54 118.8 . .
C57 C55 C54 117.9(10) . .
C57 C55 C56 123.4(9) . .
C54 C55 C56 118.7(9) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N5 C49 C50 115.5(7) . .
N5 C49 H49A 108.4 . .
C50 C49 H49A 108.4 . .
N5 C49 H49B 108.4 . .
C50 C49 H49B 108.4 . .
H49A C49 H49B 107.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C15 O1 Zn1 117.7(5) . .
C15 O1 Tb1 157.4(5) . .
Zn1 O1 Tb1 84.95(19) . .
C24 O3 Zn1 117.5(5) . .
C24 O3 Tb1 155.9(5) . .
Zn1 O3 Tb1 86.59(15) . .
C51 O5 Zn2 119.8(5) . .
C51 O5 Tb2 153.4(6) . .
Zn2 O5 Tb2 85.4(2) . .
C41 O4 Zn2 121.6(5) . .
C41 O4 Tb2 151.2(5) . .
Zn2 O4 Tb2 85.9(2) . .
C60 O6 Zn2 117.6(5) . .
C60 O6 Tb2 156.0(5) . .
Zn2 O6 Tb2 85.92(16) . .
C37 N6 C36 112.3(7) . .
C37 N6 C58 110.3(7) . .
C36 N6 C58 112.8(6) . .
C37 N6 Zn2 103.7(5) . .
C36 N6 Zn2 108.1(5) . .
C58 N6 Zn2 109.2(5) . .
C48 N4 C39 112.6(6) . .
C48 N4 C38 112.4(7) . .
C39 N4 C38 112.5(7) . .
C48 N4 Zn2 102.9(5) . .
C39 N4 Zn2 109.3(5) . .
C38 N4 Zn2 106.6(4) . .
O2 C33 C26 121.0(6) . .
O2 C33 C31 121.1(7) . .
C26 C33 C31 117.9(7) . .
C35 N5 C49 110.3(7) . .
C35 N5 C34 114.3(7) . .
C49 N5 C34 109.9(7) . .
C35 N5 Zn2 105.0(5) . .
C49 N5 Zn2 109.3(5) . .
C34 N5 Zn2 107.8(5) . .
N3 C4 C3 111.4(6) . .
N3 C4 H4A 109.4 . .
C3 C4 H4A 109.4 . .
N3 C4 H4B 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
N2 C25 C26 112.9(6) . .
N2 C25 H25A 109.0 . .
C26 C25 H25A 109.0 . .
N2 C25 H25B 109.0 . .
C26 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
C30 C31 C33 117.9(8) . .
C30 C31 C32 124.5(7) . .
C33 C31 C32 117.6(7) . .
N4 C39 C40 114.2(7) . .
N4 C39 H39A 108.7 . .
C40 C39 H39A 108.7 . .
N4 C39 H39B 108.7 . .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C27 C26 C33 120.6(7) . .
C27 C26 C25 120.1(7) . .
C33 C26 C25 119.2(7) . .
C30 C28 C27 116.5(8) . .
C30 C28 C29 122.9(7) . .
C27 C28 C29 120.6(8) . .
C26 C27 C28 122.0(8) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C30 C28 125.2(7) . .
C31 C30 H30 117.4 . .
C28 C30 H30 117.4 . .
C59 C58 N6 111.2(7) . .
C59 C58 H58A 109.4 . .
N6 C58 H58A 109.4 . .
C59 C58 H58B 109.4 . .
N6 C58 H58B 109.4 . .
H58A C58 H58B 108.0 . .
N5 C35 C36 110.4(7) . .
N5 C35 H35A 109.6 . .
C36 C35 H35A 109.6 . .
N5 C35 H35B 109.6 . .
C36 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
C35 C36 N6 113.0(7) . .
C35 C36 H36A 109.0 . .
N6 C36 H36A 109.0 . .
C35 C36 H36B 109.0 . .
N6 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O6 C60 C59 120.3(8) . .
O6 C60 C61 119.1(9) . .
C59 C60 C61 120.6(8) . .
N5 C34 C48 112.3(7) . .
N5 C34 H34A 109.1 . .
C48 C34 H34A 109.1 . .
N5 C34 H34B 109.1 . .
C48 C34 H34B 109.1 . .
H34A C34 H34B 107.9 . .
N4 C38 C37 112.8(7) . .
N4 C38 H38A 109.0 . .
C37 C38 H38A 109.0 . .
N4 C38 H38B 109.0 . .
C37 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
N4 C48 C34 114.1(7) . .
N4 C48 H48A 108.7 . .
C34 C48 H48A 108.7 . .
N4 C48 H48B 108.7 . .
C34 C48 H48B 108.7 . .
H48A C48 H48B 107.6 . .
N6 C37 C38 112.4(7) . .
N6 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
N6 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
C60 C59 C66 119.8(8) . .
C60 C59 C58 120.7(7) . .
C66 C59 C58 119.5(9) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C12 C13 C15 118.3(8) . .
C12 C13 C14 120.0(8) . .
C15 C13 C14 121.7(8) . .
C13 C12 C10 123.1(9) . .
C13 C12 H12 118.5 . .
C10 C12 H12 118.5 . .
C47 C40 C41 116.9(8) . .
C47 C40 C39 121.0(8) . .
C41 C40 C39 122.2(8) . .
C10 C9 C8 124.9(8) . .
C10 C9 H9 117.5 . .
C8 C9 H9 117.5 . .
C9 C10 C12 115.4(8) . .
C9 C10 C11 123.0(8) . .
C12 C10 C11 121.5(9) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O10 Cl1 O8 122.0(7) . .
O10 Cl1 O9 117.7(7) . .
O8 Cl1 O9 108.7(7) . .
O10 Cl1 O7 103.8(11) . .
O8 Cl1 O7 89.3(10) . .
O9 Cl1 O7 110.9(8) . .
C64 C66 C59 121.0(9) . .
C64 C66 H66 119.5 . .
C59 C66 H66 119.5 . .
C64 C63 C61 123.7(9) . .
C64 C63 H63 118.1 . .
C61 C63 H63 118.1 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C63 C61 C60 116.2(10) . .
C63 C61 C62 122.7(9) . .
C60 C61 C62 121.1(8) . .
C66 C64 C63 118.7(8) . .
C66 C64 C65 120.4(10) . .
C63 C64 C65 120.9(9) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C42 C44 C45 122.2(9) . .
C42 C44 H44 118.9 . .
C45 C44 H44 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.250(4) .
Tb1 O3 2.250(4) 2_665
Tb1 O1 2.292(5) 2_665
Tb1 O1 2.292(5) .
Tb1 O2 2.281(5) .
Tb1 O2 2.281(5) 2_665
Tb1 Zn1 3.0145(10) 2_665
Zn1 N2 2.111(7) .
Zn1 N1 2.124(6) .
Zn1 N3 2.129(5) .
Zn1 O2 2.136(5) .
Zn1 O3 2.145(5) .
Zn1 O1 2.170(5) .
N2 C3 1.467(8) .
N2 C2 1.486(9) .
N2 C25 1.493(9) .
O2 C33 1.337(9) .
C8 C9 1.364(11) .
C8 C15 1.390(10) .
C8 C7 1.492(10) .
N1 C1 1.440(9) .
N1 C7 1.461(8) .
N1 C6 1.489(9) .
N3 C16 1.476(9) .
N3 C5 1.480(9) .
N3 C4 1.482(9) .
C15 O1 1.339(9) .
C15 C13 1.377(11) .
C23 C22 1.502(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C17 C18 1.396(9) .
C17 C24 1.397(10) .
C17 C16 1.498(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C22 C21 1.387(9) .
C22 C24 1.403(11) .
C19 C21 1.367(10) .
C19 C18 1.383(11) .
C19 C20 1.499(9) .
C24 O3 1.347(7) .
C18 H18 0.9300 .
C6 C5 1.493(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C21 H21 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C1 C2 1.552(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.527(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
Tb2 O4 2.277(6) .
Tb2 O4 2.277(6) 2_566
Tb2 O6 2.274(5) .
Tb2 O6 2.274(5) 2_566
Tb2 O5 2.298(6) .
Tb2 O5 2.298(6) 2_566
Tb2 Zn2 3.0156(11) 2_566
Zn2 N6 2.083(7) .
Zn2 N5 2.110(7) .
Zn2 N4 2.116(6) .
Zn2 O5 2.147(6) .
Zn2 O6 2.149(5) .
Zn2 O4 2.146(5) .
C51 O5 1.327(9) .
C51 C50 1.372(10) .
C51 C52 1.412(11) .
C41 O4 1.368(9) .
C41 C42 1.369(11) .
C41 C40 1.397(10) .
C45 C47 1.378(12) .
C45 C44 1.386(11) .
C45 C46 1.520(12) .
C50 C57 1.364(12) .
C50 C49 1.499(11) .
C42 C44 1.355(10) .
C42 C43 1.507(10) .
C52 C54 1.360(12) .
C52 C53 1.473(11) .
C57 C55 1.359(12) .
C57 H57 0.9300 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C47 C40 1.374(11) .
C47 H47 0.9300 .
C54 C55 1.374(12) .
C54 H54 0.9300 .
C55 C56 1.559(13) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C49 N5 1.456(11) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
O6 C60 1.349(8) .
N6 C37 1.454(10) .
N6 C36 1.499(9) .
N6 C58 1.501(10) .
N4 C48 1.447(10) .
N4 C39 1.480(8) .
N4 C38 1.497(10) .
C33 C26 1.409(10) .
C33 C31 1.417(9) .
N5 C35 1.443(9) .
N5 C34 1.493(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C25 C26 1.501(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C31 C30 1.350(10) .
C31 C32 1.474(10) .
C39 C40 1.478(11) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C26 C27 1.361(10) .
C28 C30 1.374(11) .
C28 C27 1.374(9) .
C28 C29 1.499(11) .
C27 H27 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C30 H30 0.9300 .
C58 C59 1.489(11) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C35 C36 1.496(12) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C60 C59 1.377(12) .
C60 C61 1.420(12) .
C34 C48 1.520(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C38 C37 1.530(11) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C59 C66 1.414(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C13 C12 1.355(11) .
C13 C14 1.508(10) .
C12 C10 1.400(11) .
C12 H12 0.9300 .
C9 C10 1.352(11) .
C9 H9 0.9300 .
C10 C11 1.531(12) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
Cl1 O10 1.235(9) .
Cl1 O8 1.339(10) .
Cl1 O9 1.380(10) .
Cl1 O7 1.373(18) .
C66 C64 1.353(11) .
C66 H66 0.9300 .
C63 C64 1.375(13) .
C63 C61 1.402(11) .
C63 H63 0.9300 .
C62 C61 1.486(12) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C64 C65 1.497(10) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C44 H44 0.9300 .
